Starting phenix.real_space_refine on Sat Feb 17 07:59:19 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x65_22070/02_2024/6x65_22070.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x65_22070/02_2024/6x65_22070.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x65_22070/02_2024/6x65_22070.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x65_22070/02_2024/6x65_22070.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x65_22070/02_2024/6x65_22070.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x65_22070/02_2024/6x65_22070.pdb" } resolution = 3.7 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.017 sd= 1.109 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 273 5.16 5 C 77988 2.51 5 N 22876 2.21 5 O 23773 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "AC ARG 75": "NH1" <-> "NH2" Residue "AC ASP 91": "OD1" <-> "OD2" Residue "AC ARG 148": "NH1" <-> "NH2" Residue "AC GLU 159": "OE1" <-> "OE2" Residue "AC GLU 174": "OE1" <-> "OE2" Residue "AC GLU 204": "OE1" <-> "OE2" Residue "AC ASP 236": "OD1" <-> "OD2" Residue "AC GLU 239": "OE1" <-> "OE2" Residue "AC ASP 244": "OD1" <-> "OD2" Residue "AC GLU 254": "OE1" <-> "OE2" Residue "AD ASP 50": "OD1" <-> "OD2" Residue "AD ASP 68": "OD1" <-> "OD2" Residue "AD ARG 82": "NH1" <-> "NH2" Residue "AD ARG 107": "NH1" <-> "NH2" Residue "AD ASP 125": "OD1" <-> "OD2" Residue "AD GLU 126": "OE1" <-> "OE2" Residue "AD ARG 133": "NH1" <-> "NH2" Residue "AD ARG 157": "NH1" <-> "NH2" Residue "AD TYR 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AH GLU 286": "OE1" <-> "OE2" Residue "AH ARG 294": "NH1" <-> "NH2" Residue "AH TYR 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AK ASP 86": "OD1" <-> "OD2" Residue "AK ARG 90": "NH1" <-> "NH2" Residue "AK ARG 128": "NH1" <-> "NH2" Residue "AK GLU 129": "OE1" <-> "OE2" Residue "AK ARG 130": "NH1" <-> "NH2" Residue "AK ARG 138": "NH1" <-> "NH2" Residue "AK ASP 150": "OD1" <-> "OD2" Residue "AK ARG 152": "NH1" <-> "NH2" Residue "AK GLU 181": "OE1" <-> "OE2" Residue "Ad ASP 35": "OD1" <-> "OD2" Residue "Ad ASP 50": "OD1" <-> "OD2" Residue "Ad GLU 54": "OE1" <-> "OE2" Residue "Ad ASP 68": "OD1" <-> "OD2" Residue "Ad GLU 93": "OE1" <-> "OE2" Residue "Ad ARG 107": "NH1" <-> "NH2" Residue "Ad ASP 125": "OD1" <-> "OD2" Residue "Ad ARG 133": "NH1" <-> "NH2" Residue "Ad ASP 134": "OD1" <-> "OD2" Residue "Ad GLU 155": "OE1" <-> "OE2" Residue "Ad ARG 157": "NH1" <-> "NH2" Residue "BC ARG 75": "NH1" <-> "NH2" Residue "BC ARG 148": "NH1" <-> "NH2" Residue "BC GLU 174": "OE1" <-> "OE2" Residue "BC GLU 204": "OE1" <-> "OE2" Residue "BC ASP 244": "OD1" <-> "OD2" Residue "BC GLU 254": "OE1" <-> "OE2" Residue "BD ASP 50": "OD1" <-> "OD2" Residue "BD GLU 59": "OE1" <-> "OE2" Residue "BD ASP 68": "OD1" <-> "OD2" Residue "BD ARG 82": "NH1" <-> "NH2" Residue "BD ARG 107": "NH1" <-> "NH2" Residue "BD ARG 133": "NH1" <-> "NH2" Residue "BD ARG 157": "NH1" <-> "NH2" Residue "BH GLU 286": "OE1" <-> "OE2" Residue "BH ARG 294": "NH1" <-> "NH2" Residue "BH GLU 310": "OE1" <-> "OE2" Residue "BH TYR 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BH ASP 333": "OD1" <-> "OD2" Residue "BK ARG 90": "NH1" <-> "NH2" Residue "BK ARG 128": "NH1" <-> "NH2" Residue "BK GLU 129": "OE1" <-> "OE2" Residue "BK ARG 130": "NH1" <-> "NH2" Residue "BK ARG 138": "NH1" <-> "NH2" Residue "BK ASP 150": "OD1" <-> "OD2" Residue "BK ARG 152": "NH1" <-> "NH2" Residue "BK GLU 181": "OE1" <-> "OE2" Residue "Bd ASP 35": "OD1" <-> "OD2" Residue "Bd GLU 92": "OE1" <-> "OE2" Residue "Bd GLU 93": "OE1" <-> "OE2" Residue "Bd ARG 107": "NH1" <-> "NH2" Residue "Bd GLU 130": "OE1" <-> "OE2" Residue "Bd ARG 133": "NH1" <-> "NH2" Residue "Bd GLU 155": "OE1" <-> "OE2" Residue "Bd ARG 157": "NH1" <-> "NH2" Residue "CC ARG 75": "NH1" <-> "NH2" Residue "CC ASP 91": "OD1" <-> "OD2" Residue "CC GLU 102": "OE1" <-> "OE2" Residue "CC ARG 148": "NH1" <-> "NH2" Residue "CC GLU 159": "OE1" <-> "OE2" Residue "CC GLU 174": "OE1" <-> "OE2" Residue "CC GLU 181": "OE1" <-> "OE2" Residue "CC GLU 204": "OE1" <-> "OE2" Residue "CC ASP 236": "OD1" <-> "OD2" Residue "CC ASP 243": "OD1" <-> "OD2" Residue "CC ASP 244": "OD1" <-> "OD2" Residue "CC GLU 254": "OE1" <-> "OE2" Residue "CD GLU 59": "OE1" <-> "OE2" Residue "CD ASP 68": "OD1" <-> "OD2" Residue "CD ARG 82": "NH1" <-> "NH2" Residue "CD ARG 107": "NH1" <-> "NH2" Residue "CD GLU 126": "OE1" <-> "OE2" Residue "CD ARG 133": "NH1" <-> "NH2" Residue "CD ARG 157": "NH1" <-> "NH2" Residue "CH ARG 294": "NH1" <-> "NH2" Residue "CH GLU 310": "OE1" <-> "OE2" Residue "CH TYR 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CH ASP 333": "OD1" <-> "OD2" Residue "CK ARG 90": "NH1" <-> "NH2" Residue "CK TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CK ARG 128": "NH1" <-> "NH2" Residue "CK GLU 129": "OE1" <-> "OE2" Residue "CK ARG 130": "NH1" <-> "NH2" Residue "CK ARG 138": "NH1" <-> "NH2" Residue "CK ASP 150": "OD1" <-> "OD2" Residue "CK ARG 152": "NH1" <-> "NH2" Residue "CK GLU 181": "OE1" <-> "OE2" Residue "Cd ASP 35": "OD1" <-> "OD2" Residue "Cd ASP 36": "OD1" <-> "OD2" Residue "Cd GLU 43": "OE1" <-> "OE2" Residue "Cd ASP 50": "OD1" <-> "OD2" Residue "Cd ARG 107": "NH1" <-> "NH2" Residue "Cd GLU 126": "OE1" <-> "OE2" Residue "Cd GLU 130": "OE1" <-> "OE2" Residue "Cd ARG 133": "NH1" <-> "NH2" Residue "Cd GLU 155": "OE1" <-> "OE2" Residue "Cd ARG 157": "NH1" <-> "NH2" Residue "DC ARG 75": "NH1" <-> "NH2" Residue "DC GLU 81": "OE1" <-> "OE2" Residue "DC ASP 91": "OD1" <-> "OD2" Residue "DC PHE 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DC ARG 148": "NH1" <-> "NH2" Residue "DC TYR 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DC GLU 174": "OE1" <-> "OE2" Residue "DC ASP 189": "OD1" <-> "OD2" Residue "DC GLU 204": "OE1" <-> "OE2" Residue "DC ASP 236": "OD1" <-> "OD2" Residue "DC GLU 239": "OE1" <-> "OE2" Residue "DC ASP 244": "OD1" <-> "OD2" Residue "DC GLU 254": "OE1" <-> "OE2" Residue "DD ASP 50": "OD1" <-> "OD2" Residue "DD GLU 54": "OE1" <-> "OE2" Residue "DD GLU 59": "OE1" <-> "OE2" Residue "DD ASP 68": "OD1" <-> "OD2" Residue "DD ARG 82": "NH1" <-> "NH2" Residue "DD ARG 107": "NH1" <-> "NH2" Residue "DD GLU 126": "OE1" <-> "OE2" Residue "DD ARG 133": "NH1" <-> "NH2" Residue "DD ASP 134": "OD1" <-> "OD2" Residue "DD ARG 157": "NH1" <-> "NH2" Residue "DD TYR 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DH ASP 279": "OD1" <-> "OD2" Residue "DH GLU 286": "OE1" <-> "OE2" Residue "DH ARG 294": "NH1" <-> "NH2" Residue "DH GLU 310": "OE1" <-> "OE2" Residue "DH TYR 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DK ARG 90": "NH1" <-> "NH2" Residue "DK GLU 101": "OE1" <-> "OE2" Residue "DK ARG 128": "NH1" <-> "NH2" Residue "DK GLU 129": "OE1" <-> "OE2" Residue "DK ARG 130": "NH1" <-> "NH2" Residue "DK ARG 138": "NH1" <-> "NH2" Residue "DK ASP 150": "OD1" <-> "OD2" Residue "DK ARG 152": "NH1" <-> "NH2" Residue "Dd ASP 36": "OD1" <-> "OD2" Residue "Dd GLU 54": "OE1" <-> "OE2" Residue "Dd ARG 107": "NH1" <-> "NH2" Residue "Dd ASP 125": "OD1" <-> "OD2" Residue "Dd GLU 130": "OE1" <-> "OE2" Residue "Dd ARG 133": "NH1" <-> "NH2" Residue "Dd GLU 155": "OE1" <-> "OE2" Residue "Dd ARG 157": "NH1" <-> "NH2" Residue "EC ARG 75": "NH1" <-> "NH2" Residue "EC GLU 112": "OE1" <-> "OE2" Residue "EC ARG 148": "NH1" <-> "NH2" Residue "EC GLU 159": "OE1" <-> "OE2" Residue "EC GLU 174": "OE1" <-> "OE2" Residue "EC GLU 181": "OE1" <-> "OE2" Residue "EC ASP 189": "OD1" <-> "OD2" Residue "EC GLU 204": "OE1" <-> "OE2" Residue "EC ASP 236": "OD1" <-> "OD2" Residue "EC GLU 239": "OE1" <-> "OE2" Residue "EC ASP 243": "OD1" <-> "OD2" Residue "EC ASP 244": "OD1" <-> "OD2" Residue "EC GLU 254": "OE1" <-> "OE2" Residue "ED ASP 68": "OD1" <-> "OD2" Residue "ED ARG 82": "NH1" <-> "NH2" Residue "ED ASP 86": "OD1" <-> "OD2" Residue "ED GLU 93": "OE1" <-> "OE2" Residue "ED ARG 107": "NH1" <-> "NH2" Residue "ED GLU 126": "OE1" <-> "OE2" Residue "ED ARG 133": "NH1" <-> "NH2" Residue "ED ARG 157": "NH1" <-> "NH2" Residue "ED TYR 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EH ASP 279": "OD1" <-> "OD2" Residue "EH ARG 294": "NH1" <-> "NH2" Residue "EH TYR 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EK ARG 90": "NH1" <-> "NH2" Residue "EK GLU 101": "OE1" <-> "OE2" Residue "EK ARG 128": "NH1" <-> "NH2" Residue "EK GLU 129": "OE1" <-> "OE2" Residue "EK ARG 130": "NH1" <-> "NH2" Residue "EK ARG 138": "NH1" <-> "NH2" Residue "EK ASP 150": "OD1" <-> "OD2" Residue "EK ARG 152": "NH1" <-> "NH2" Residue "Ed PHE 25": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Ed ASP 35": "OD1" <-> "OD2" Residue "Ed ASP 36": "OD1" <-> "OD2" Residue "Ed GLU 54": "OE1" <-> "OE2" Residue "Ed GLU 92": "OE1" <-> "OE2" Residue "Ed GLU 93": "OE1" <-> "OE2" Residue "Ed ARG 107": "NH1" <-> "NH2" Residue "Ed GLU 130": "OE1" <-> "OE2" Residue "Ed ARG 133": "NH1" <-> "NH2" Residue "Ed ASP 134": "OD1" <-> "OD2" Residue "Ed GLU 155": "OE1" <-> "OE2" Residue "Ed ARG 157": "NH1" <-> "NH2" Residue "FC ARG 75": "NH1" <-> "NH2" Residue "FC GLU 102": "OE1" <-> "OE2" Residue "FC ARG 148": "NH1" <-> "NH2" Residue "FC TYR 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "FC GLU 174": "OE1" <-> "OE2" Residue "FC GLU 204": "OE1" <-> "OE2" Residue "FC ASP 236": "OD1" <-> "OD2" Residue "FC GLU 239": "OE1" <-> "OE2" Residue "FC ASP 244": "OD1" <-> "OD2" Residue "FC GLU 254": "OE1" <-> "OE2" Residue "FD ASP 50": "OD1" <-> "OD2" Residue "FD GLU 54": "OE1" <-> "OE2" Residue "FD GLU 59": "OE1" <-> "OE2" Residue "FD ASP 68": "OD1" <-> "OD2" Residue "FD ARG 82": "NH1" <-> "NH2" Residue "FD ARG 107": "NH1" <-> "NH2" Residue "FD ASP 125": "OD1" <-> "OD2" Residue "FD ARG 133": "NH1" <-> "NH2" Residue "FD ASP 134": "OD1" <-> "OD2" Residue "FD ARG 157": "NH1" <-> "NH2" Residue "FH ASP 279": "OD1" <-> "OD2" Residue "FH ARG 294": "NH1" <-> "NH2" Residue "FK ASP 86": "OD1" <-> "OD2" Residue "FK ARG 90": "NH1" <-> "NH2" Residue "FK ARG 128": "NH1" <-> "NH2" Residue "FK GLU 129": "OE1" <-> "OE2" Residue "FK ARG 130": "NH1" <-> "NH2" Residue "FK ARG 138": "NH1" <-> "NH2" Residue "FK ASP 150": "OD1" <-> "OD2" Residue "FK ARG 152": "NH1" <-> "NH2" Residue "Fd ASP 35": "OD1" <-> "OD2" Residue "Fd ASP 36": "OD1" <-> "OD2" Residue "Fd ASP 50": "OD1" <-> "OD2" Residue "Fd GLU 54": "OE1" <-> "OE2" Residue "Fd ASP 68": "OD1" <-> "OD2" Residue "Fd GLU 93": "OE1" <-> "OE2" Residue "Fd ARG 107": "NH1" <-> "NH2" Residue "Fd GLU 126": "OE1" <-> "OE2" Residue "Fd ARG 133": "NH1" <-> "NH2" Residue "Fd GLU 155": "OE1" <-> "OE2" Residue "Fd ARG 157": "NH1" <-> "NH2" Residue "GC GLU 61": "OE1" <-> "OE2" Residue "GC ARG 75": "NH1" <-> "NH2" Residue "GC GLU 81": "OE1" <-> "OE2" Residue "GC GLU 102": "OE1" <-> "OE2" Residue "GC ARG 148": "NH1" <-> "NH2" Residue "GC GLU 159": "OE1" <-> "OE2" Residue "GC GLU 174": "OE1" <-> "OE2" Residue "GC ASP 189": "OD1" <-> "OD2" Residue "GC GLU 204": "OE1" <-> "OE2" Residue "GC ASP 236": "OD1" <-> "OD2" Residue "GC GLU 239": "OE1" <-> "OE2" Residue "GC ASP 244": "OD1" <-> "OD2" Residue "GC GLU 254": "OE1" <-> "OE2" Residue "GD GLU 43": "OE1" <-> "OE2" Residue "GD ASP 50": "OD1" <-> "OD2" Residue "GD ASP 68": "OD1" <-> "OD2" Residue "GD ARG 82": "NH1" <-> "NH2" Residue "GD ASP 86": "OD1" <-> "OD2" Residue "GD ARG 107": "NH1" <-> "NH2" Residue "GD ASP 125": "OD1" <-> "OD2" Residue "GD ARG 133": "NH1" <-> "NH2" Residue "GD ARG 157": "NH1" <-> "NH2" Residue "GH ASP 279": "OD1" <-> "OD2" Residue "GH GLU 286": "OE1" <-> "OE2" Residue "GH ARG 294": "NH1" <-> "NH2" Residue "GH TYR 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GH TYR 338": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GK ASP 59": "OD1" <-> "OD2" Residue "GK ARG 90": "NH1" <-> "NH2" Residue "GK TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GK ARG 128": "NH1" <-> "NH2" Residue "GK GLU 129": "OE1" <-> "OE2" Residue "GK ARG 130": "NH1" <-> "NH2" Residue "GK ARG 138": "NH1" <-> "NH2" Residue "GK ASP 150": "OD1" <-> "OD2" Residue "GK ARG 152": "NH1" <-> "NH2" Residue "GK GLU 181": "OE1" <-> "OE2" Residue "Gd ASP 35": "OD1" <-> "OD2" Residue "Gd ASP 36": "OD1" <-> "OD2" Residue "Gd GLU 43": "OE1" <-> "OE2" Residue "Gd ARG 107": "NH1" <-> "NH2" Residue "Gd GLU 126": "OE1" <-> "OE2" Residue "Gd ARG 133": "NH1" <-> "NH2" Residue "Gd ASP 134": "OD1" <-> "OD2" Residue "Gd GLU 155": "OE1" <-> "OE2" Residue "Gd ARG 157": "NH1" <-> "NH2" Residue "HC ARG 75": "NH1" <-> "NH2" Residue "HC GLU 81": "OE1" <-> "OE2" Residue "HC ASP 91": "OD1" <-> "OD2" Residue "HC PHE 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HC GLU 112": "OE1" <-> "OE2" Residue "HC ARG 148": "NH1" <-> "NH2" Residue "HC GLU 174": "OE1" <-> "OE2" Residue "HC GLU 204": "OE1" <-> "OE2" Residue "HC ASP 236": "OD1" <-> "OD2" Residue "HC GLU 239": "OE1" <-> "OE2" Residue "HC ASP 244": "OD1" <-> "OD2" Residue "HC GLU 254": "OE1" <-> "OE2" Residue "HD GLU 59": "OE1" <-> "OE2" Residue "HD ASP 68": "OD1" <-> "OD2" Residue "HD ARG 82": "NH1" <-> "NH2" Residue "HD ASP 86": "OD1" <-> "OD2" Residue "HD GLU 93": "OE1" <-> "OE2" Residue "HD ARG 107": "NH1" <-> "NH2" Residue "HD ARG 133": "NH1" <-> "NH2" Residue "HD ARG 157": "NH1" <-> "NH2" Residue "HD TYR 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HH GLU 286": "OE1" <-> "OE2" Residue "HH ARG 294": "NH1" <-> "NH2" Residue "HH TYR 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HH ASP 333": "OD1" <-> "OD2" Residue "HH TYR 338": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HK ARG 90": "NH1" <-> "NH2" Residue "HK GLU 101": "OE1" <-> "OE2" Residue "HK ARG 128": "NH1" <-> "NH2" Residue "HK GLU 129": "OE1" <-> "OE2" Residue "HK ARG 130": "NH1" <-> "NH2" Residue "HK ARG 138": "NH1" <-> "NH2" Residue "HK ASP 150": "OD1" <-> "OD2" Residue "HK ARG 152": "NH1" <-> "NH2" Residue "HK GLU 181": "OE1" <-> "OE2" Residue "Hd ASP 36": "OD1" <-> "OD2" Residue "Hd ASP 50": "OD1" <-> "OD2" Residue "Hd GLU 54": "OE1" <-> "OE2" Residue "Hd GLU 92": "OE1" <-> "OE2" Residue "Hd ARG 107": "NH1" <-> "NH2" Residue "Hd GLU 126": "OE1" <-> "OE2" Residue "Hd ARG 133": "NH1" <-> "NH2" Residue "Hd GLU 155": "OE1" <-> "OE2" Residue "Hd ARG 157": "NH1" <-> "NH2" Residue "IC ARG 75": "NH1" <-> "NH2" Residue "IC GLU 81": "OE1" <-> "OE2" Residue "IC ASP 91": "OD1" <-> "OD2" Residue "IC GLU 102": "OE1" <-> "OE2" Residue "IC ARG 148": "NH1" <-> "NH2" Residue "IC GLU 174": "OE1" <-> "OE2" Residue "IC ASP 189": "OD1" <-> "OD2" Residue "IC GLU 204": "OE1" <-> "OE2" Residue "IC ASP 230": "OD1" <-> "OD2" Residue "IC ASP 236": "OD1" <-> "OD2" Residue "IC GLU 239": "OE1" <-> "OE2" Residue "IC ASP 244": "OD1" <-> "OD2" Residue "IC GLU 254": "OE1" <-> "OE2" Residue "IC GLU 261": "OE1" <-> "OE2" Residue "ID ASP 50": "OD1" <-> "OD2" Residue "ID GLU 59": "OE1" <-> "OE2" Residue "ID ASP 68": "OD1" <-> "OD2" Residue "ID ARG 82": "NH1" <-> "NH2" Residue "ID ASP 86": "OD1" <-> "OD2" Residue "ID ARG 107": "NH1" <-> "NH2" Residue "ID ARG 133": "NH1" <-> "NH2" Residue "ID ASP 134": "OD1" <-> "OD2" Residue "ID ARG 157": "NH1" <-> "NH2" Residue "IH GLU 286": "OE1" <-> "OE2" Residue "IH ARG 294": "NH1" <-> "NH2" Residue "IH ASP 302": "OD1" <-> "OD2" Residue "IH GLU 310": "OE1" <-> "OE2" Residue "IK ASP 86": "OD1" <-> "OD2" Residue "IK ARG 90": "NH1" <-> "NH2" Residue "IK ARG 128": "NH1" <-> "NH2" Residue "IK GLU 129": "OE1" <-> "OE2" Residue "IK ARG 130": "NH1" <-> "NH2" Residue "IK ARG 138": "NH1" <-> "NH2" Residue "IK ARG 152": "NH1" <-> "NH2" Residue "Id ASP 35": "OD1" <-> "OD2" Residue "Id ASP 36": "OD1" <-> "OD2" Residue "Id GLU 43": "OE1" <-> "OE2" Residue "Id GLU 54": "OE1" <-> "OE2" Residue "Id ASP 68": "OD1" <-> "OD2" Residue "Id ARG 107": "NH1" <-> "NH2" Residue "Id GLU 126": "OE1" <-> "OE2" Residue "Id GLU 130": "OE1" <-> "OE2" Residue "Id ARG 133": "NH1" <-> "NH2" Residue "Id ASP 134": "OD1" <-> "OD2" Residue "Id GLU 155": "OE1" <-> "OE2" Residue "Id ARG 157": "NH1" <-> "NH2" Residue "JC ARG 75": "NH1" <-> "NH2" Residue "JC GLU 81": "OE1" <-> "OE2" Residue "JC ARG 148": "NH1" <-> "NH2" Residue "JC TYR 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "JC GLU 174": "OE1" <-> "OE2" Residue "JC GLU 181": "OE1" <-> "OE2" Residue "JC ASP 189": "OD1" <-> "OD2" Residue "JC GLU 204": "OE1" <-> "OE2" Residue "JC ASP 230": "OD1" <-> "OD2" Residue "JC ASP 236": "OD1" <-> "OD2" Residue "JC ASP 243": "OD1" <-> "OD2" Residue "JC ASP 244": "OD1" <-> "OD2" Residue "JC GLU 254": "OE1" <-> "OE2" Residue "JD GLU 43": "OE1" <-> "OE2" Residue "JD ASP 50": "OD1" <-> "OD2" Residue "JD GLU 54": "OE1" <-> "OE2" Residue "JD GLU 59": "OE1" <-> "OE2" Residue "JD ASP 68": "OD1" <-> "OD2" Residue "JD ARG 82": "NH1" <-> "NH2" Residue "JD ASP 86": "OD1" <-> "OD2" Residue "JD ARG 107": "NH1" <-> "NH2" Residue "JD ASP 125": "OD1" <-> "OD2" Residue "JD GLU 126": "OE1" <-> "OE2" Residue "JD ARG 133": "NH1" <-> "NH2" Residue "JD ARG 157": "NH1" <-> "NH2" Residue "JH GLU 286": "OE1" <-> "OE2" Residue "JH ARG 294": "NH1" <-> "NH2" Residue "JH TYR 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "JK ASP 59": "OD1" <-> "OD2" Residue "JK ARG 90": "NH1" <-> "NH2" Residue "JK GLU 101": "OE1" <-> "OE2" Residue "JK ARG 128": "NH1" <-> "NH2" Residue "JK GLU 129": "OE1" <-> "OE2" Residue "JK ARG 130": "NH1" <-> "NH2" Residue "JK ARG 138": "NH1" <-> "NH2" Residue "JK ASP 150": "OD1" <-> "OD2" Residue "JK ARG 152": "NH1" <-> "NH2" Residue "JK TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "JK GLU 181": "OE1" <-> "OE2" Residue "Jd ASP 35": "OD1" <-> "OD2" Residue "Jd GLU 43": "OE1" <-> "OE2" Residue "Jd ASP 50": "OD1" <-> "OD2" Residue "Jd GLU 92": "OE1" <-> "OE2" Residue "Jd ARG 107": "NH1" <-> "NH2" Residue "Jd GLU 126": "OE1" <-> "OE2" Residue "Jd ARG 133": "NH1" <-> "NH2" Residue "Jd GLU 155": "OE1" <-> "OE2" Residue "Jd ARG 157": "NH1" <-> "NH2" Residue "KC GLU 61": "OE1" <-> "OE2" Residue "KC ARG 75": "NH1" <-> "NH2" Residue "KC GLU 112": "OE1" <-> "OE2" Residue "KC TYR 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "KC ARG 148": "NH1" <-> "NH2" Residue "KC GLU 159": "OE1" <-> "OE2" Residue "KC GLU 174": "OE1" <-> "OE2" Residue "KC GLU 204": "OE1" <-> "OE2" Residue "KC ASP 236": "OD1" <-> "OD2" Residue "KC ASP 243": "OD1" <-> "OD2" Residue "KC ASP 244": "OD1" <-> "OD2" Residue "KC GLU 254": "OE1" <-> "OE2" Residue "KD GLU 43": "OE1" <-> "OE2" Residue "KD ASP 50": "OD1" <-> "OD2" Residue "KD ASP 68": "OD1" <-> "OD2" Residue "KD ARG 82": "NH1" <-> "NH2" Residue "KD GLU 93": "OE1" <-> "OE2" Residue "KD ARG 107": "NH1" <-> "NH2" Residue "KD ARG 133": "NH1" <-> "NH2" Residue "KD ASP 134": "OD1" <-> "OD2" Residue "KD ARG 157": "NH1" <-> "NH2" Residue "KH ARG 294": "NH1" <-> "NH2" Residue "KH TYR 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "KK ARG 90": "NH1" <-> "NH2" Residue "KK GLU 101": "OE1" <-> "OE2" Residue "KK ARG 128": "NH1" <-> "NH2" Residue "KK GLU 129": "OE1" <-> "OE2" Residue "KK ARG 130": "NH1" <-> "NH2" Residue "KK ARG 138": "NH1" <-> "NH2" Residue "KK ASP 150": "OD1" <-> "OD2" Residue "KK ARG 152": "NH1" <-> "NH2" Residue "Kd ASP 50": "OD1" <-> "OD2" Residue "Kd GLU 54": "OE1" <-> "OE2" Residue "Kd GLU 92": "OE1" <-> "OE2" Residue "Kd ARG 107": "NH1" <-> "NH2" Residue "Kd ASP 125": "OD1" <-> "OD2" Residue "Kd GLU 130": "OE1" <-> "OE2" Residue "Kd ARG 133": "NH1" <-> "NH2" Residue "Kd GLU 155": "OE1" <-> "OE2" Residue "Kd ARG 157": "NH1" <-> "NH2" Residue "LC ARG 75": "NH1" <-> "NH2" Residue "LC GLU 81": "OE1" <-> "OE2" Residue "LC ASP 91": "OD1" <-> "OD2" Residue "LC ARG 148": "NH1" <-> "NH2" Residue "LC ASP 154": "OD1" <-> "OD2" Residue "LC GLU 159": "OE1" <-> "OE2" Residue "LC GLU 174": "OE1" <-> "OE2" Residue "LC ASP 189": "OD1" <-> "OD2" Residue "LC GLU 196": "OE1" <-> "OE2" Residue "LC GLU 204": "OE1" <-> "OE2" Residue "LC ASP 230": "OD1" <-> "OD2" Residue "LC ASP 236": "OD1" <-> "OD2" Residue "LC ASP 244": "OD1" <-> "OD2" Residue "LC GLU 254": "OE1" <-> "OE2" Residue "LD GLU 43": "OE1" <-> "OE2" Residue "LD GLU 59": "OE1" <-> "OE2" Residue "LD ASP 68": "OD1" <-> "OD2" Residue "LD ARG 82": "NH1" <-> "NH2" Residue "LD ASP 86": "OD1" <-> "OD2" Residue "LD ARG 107": "NH1" <-> "NH2" Residue "LD GLU 130": "OE1" <-> "OE2" Residue "LD ARG 133": "NH1" <-> "NH2" Residue "LD ARG 157": "NH1" <-> "NH2" Residue "LH GLU 286": "OE1" <-> "OE2" Residue "LH ARG 294": "NH1" <-> "NH2" Residue "LH TYR 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LK ARG 90": "NH1" <-> "NH2" Residue "LK ARG 128": "NH1" <-> "NH2" Residue "LK ARG 130": "NH1" <-> "NH2" Residue "LK ARG 138": "NH1" <-> "NH2" Residue "LK ASP 150": "OD1" <-> "OD2" Residue "LK ARG 152": "NH1" <-> "NH2" Residue "LK GLU 181": "OE1" <-> "OE2" Residue "Ld PHE 25": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Ld GLU 43": "OE1" <-> "OE2" Residue "Ld GLU 54": "OE1" <-> "OE2" Residue "Ld GLU 92": "OE1" <-> "OE2" Residue "Ld ARG 107": "NH1" <-> "NH2" Residue "Ld GLU 126": "OE1" <-> "OE2" Residue "Ld ARG 133": "NH1" <-> "NH2" Residue "Ld ASP 134": "OD1" <-> "OD2" Residue "Ld GLU 155": "OE1" <-> "OE2" Residue "Ld ARG 157": "NH1" <-> "NH2" Residue "MC GLU 61": "OE1" <-> "OE2" Residue "MC ARG 75": "NH1" <-> "NH2" Residue "MC ASP 91": "OD1" <-> "OD2" Residue "MC ARG 148": "NH1" <-> "NH2" Residue "MC TYR 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "MC GLU 159": "OE1" <-> "OE2" Residue "MC GLU 174": "OE1" <-> "OE2" Residue "MC GLU 204": "OE1" <-> "OE2" Residue "MC ASP 236": "OD1" <-> "OD2" Residue "MC ASP 244": "OD1" <-> "OD2" Residue "MC GLU 254": "OE1" <-> "OE2" Residue "MD ASP 50": "OD1" <-> "OD2" Residue "MD GLU 54": "OE1" <-> "OE2" Residue "MD GLU 59": "OE1" <-> "OE2" Residue "MD ASP 68": "OD1" <-> "OD2" Residue "MD ARG 82": "NH1" <-> "NH2" Residue "MD GLU 93": "OE1" <-> "OE2" Residue "MD ARG 107": "NH1" <-> "NH2" Residue "MD GLU 126": "OE1" <-> "OE2" Residue "MD ARG 133": "NH1" <-> "NH2" Residue "MD ARG 157": "NH1" <-> "NH2" Residue "MD TYR 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "MH GLU 286": "OE1" <-> "OE2" Residue "MH ARG 294": "NH1" <-> "NH2" Residue "MH ASP 302": "OD1" <-> "OD2" Residue "MH TYR 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "MH TYR 338": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "MK ASP 86": "OD1" <-> "OD2" Residue "MK ARG 90": "NH1" <-> "NH2" Residue "MK ARG 128": "NH1" <-> "NH2" Residue "MK GLU 129": "OE1" <-> "OE2" Residue "MK ARG 130": "NH1" <-> "NH2" Residue "MK ARG 138": "NH1" <-> "NH2" Residue "MK ASP 150": "OD1" <-> "OD2" Residue "MK ARG 152": "NH1" <-> "NH2" Residue "MK GLU 181": "OE1" <-> "OE2" Residue "Md ASP 35": "OD1" <-> "OD2" Residue "Md GLU 43": "OE1" <-> "OE2" Residue "Md ASP 50": "OD1" <-> "OD2" Residue "Md GLU 54": "OE1" <-> "OE2" Residue "Md ASP 68": "OD1" <-> "OD2" Residue "Md ARG 107": "NH1" <-> "NH2" Residue "Md ARG 133": "NH1" <-> "NH2" Residue "Md GLU 155": "OE1" <-> "OE2" Residue "Md ARG 157": "NH1" <-> "NH2" Residue "N ASP 100": "OD1" <-> "OD2" Residue "N ASP 108": "OD1" <-> "OD2" Residue "N ASP 113": "OD1" <-> "OD2" Residue "N ASP 130": "OD1" <-> "OD2" Residue "N PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 139": "NH1" <-> "NH2" Residue "N GLU 142": "OE1" <-> "OE2" Residue "O ASP 100": "OD1" <-> "OD2" Residue "O ASP 113": "OD1" <-> "OD2" Residue "O PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 139": "NH1" <-> "NH2" Residue "O GLU 142": "OE1" <-> "OE2" Residue "O TYR 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 100": "OD1" <-> "OD2" Residue "P ASP 113": "OD1" <-> "OD2" Residue "P ASP 130": "OD1" <-> "OD2" Residue "P PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 139": "NH1" <-> "NH2" Residue "P GLU 142": "OE1" <-> "OE2" Residue "P PHE 157": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 100": "OD1" <-> "OD2" Residue "Q ASP 113": "OD1" <-> "OD2" Residue "Q ASP 121": "OD1" <-> "OD2" Residue "Q ASP 130": "OD1" <-> "OD2" Residue "Q PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 139": "NH1" <-> "NH2" Residue "Q GLU 142": "OE1" <-> "OE2" Residue "Q PHE 157": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 210": "OD1" <-> "OD2" Residue "R ASP 100": "OD1" <-> "OD2" Residue "R ASP 108": "OD1" <-> "OD2" Residue "R ASP 113": "OD1" <-> "OD2" Residue "R ASP 121": "OD1" <-> "OD2" Residue "R ASP 130": "OD1" <-> "OD2" Residue "R TYR 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 139": "NH1" <-> "NH2" Residue "R GLU 142": "OE1" <-> "OE2" Residue "R TYR 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 100": "OD1" <-> "OD2" Residue "S ASP 113": "OD1" <-> "OD2" Residue "S ASP 130": "OD1" <-> "OD2" Residue "S PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ARG 139": "NH1" <-> "NH2" Residue "S GLU 142": "OE1" <-> "OE2" Residue "S PHE 157": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 210": "OD1" <-> "OD2" Residue "T ASP 100": "OD1" <-> "OD2" Residue "T ASP 113": "OD1" <-> "OD2" Residue "T ASP 130": "OD1" <-> "OD2" Residue "T PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 139": "NH1" <-> "NH2" Residue "T GLU 142": "OE1" <-> "OE2" Residue "T TYR 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 100": "OD1" <-> "OD2" Residue "U ASP 108": "OD1" <-> "OD2" Residue "U ASP 113": "OD1" <-> "OD2" Residue "U ASP 130": "OD1" <-> "OD2" Residue "U TYR 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 139": "NH1" <-> "NH2" Residue "U GLU 142": "OE1" <-> "OE2" Residue "U TYR 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 210": "OD1" <-> "OD2" Residue "V ASP 100": "OD1" <-> "OD2" Residue "V ASP 130": "OD1" <-> "OD2" Residue "V PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 139": "NH1" <-> "NH2" Residue "V GLU 142": "OE1" <-> "OE2" Residue "V TYR 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 210": "OD1" <-> "OD2" Residue "W ASP 100": "OD1" <-> "OD2" Residue "W ASP 113": "OD1" <-> "OD2" Residue "W PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 139": "NH1" <-> "NH2" Residue "W GLU 142": "OE1" <-> "OE2" Residue "W TYR 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ASP 210": "OD1" <-> "OD2" Residue "X ASP 100": "OD1" <-> "OD2" Residue "X ASP 113": "OD1" <-> "OD2" Residue "X TYR 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ARG 139": "NH1" <-> "NH2" Residue "X GLU 142": "OE1" <-> "OE2" Residue "X PHE 157": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 210": "OD1" <-> "OD2" Residue "Y ASP 100": "OD1" <-> "OD2" Residue "Y ASP 113": "OD1" <-> "OD2" Residue "Y ASP 130": "OD1" <-> "OD2" Residue "Y PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 139": "NH1" <-> "NH2" Residue "Y GLU 142": "OE1" <-> "OE2" Residue "Y TYR 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 100": "OD1" <-> "OD2" Residue "Z ASP 113": "OD1" <-> "OD2" Residue "Z ARG 139": "NH1" <-> "NH2" Residue "Z GLU 142": "OE1" <-> "OE2" Residue "Z PHE 157": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.21s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 124910 Number of models: 1 Model: "" Number of chains: 153 Chain: "AV" Number of atoms: 720 Number of conformers: 1 Conformer: "" Number of residues, atoms: 144, 720 Classifications: {'peptide': 144} Incomplete info: {'truncation_to_alanine': 144} Link IDs: {'TRANS': 143} Unresolved non-hydrogen bonds: 288 Unresolved non-hydrogen angles: 432 Unresolved non-hydrogen dihedrals: 144 Planarities with less than four sites: {'UNK:plan-1': 144} Unresolved non-hydrogen planarities: 144 Chain: "AW" Number of atoms: 160 Number of conformers: 1 Conformer: "" Number of residues, atoms: 32, 160 Classifications: {'peptide': 32} Incomplete info: {'truncation_to_alanine': 32} Link IDs: {'TRANS': 31} Unresolved non-hydrogen bonds: 64 Unresolved non-hydrogen angles: 96 Unresolved non-hydrogen dihedrals: 32 Planarities with less than four sites: {'UNK:plan-1': 32} Unresolved non-hydrogen planarities: 32 Chain: "BV" Number of atoms: 720 Number of conformers: 1 Conformer: "" Number of residues, atoms: 144, 720 Classifications: {'peptide': 144} Incomplete info: {'truncation_to_alanine': 144} Link IDs: {'TRANS': 143} Unresolved non-hydrogen bonds: 288 Unresolved non-hydrogen angles: 432 Unresolved non-hydrogen dihedrals: 144 Planarities with less than four sites: {'UNK:plan-1': 144} Unresolved non-hydrogen planarities: 144 Chain: "BW" Number of atoms: 160 Number of conformers: 1 Conformer: "" Number of residues, atoms: 32, 160 Classifications: {'peptide': 32} Incomplete info: {'truncation_to_alanine': 32} Link IDs: {'TRANS': 31} Unresolved non-hydrogen bonds: 64 Unresolved non-hydrogen angles: 96 Unresolved non-hydrogen dihedrals: 32 Planarities with less than four sites: {'UNK:plan-1': 32} Unresolved non-hydrogen planarities: 32 Chain: "CV" Number of atoms: 720 Number of conformers: 1 Conformer: "" Number of residues, atoms: 144, 720 Classifications: {'peptide': 144} Incomplete info: {'truncation_to_alanine': 144} Link IDs: {'TRANS': 143} Unresolved non-hydrogen bonds: 288 Unresolved non-hydrogen angles: 432 Unresolved non-hydrogen dihedrals: 144 Planarities with less than four sites: {'UNK:plan-1': 144} Unresolved non-hydrogen planarities: 144 Chain: "CW" Number of atoms: 160 Number of conformers: 1 Conformer: "" Number of residues, atoms: 32, 160 Classifications: {'peptide': 32} Incomplete info: {'truncation_to_alanine': 32} Link IDs: {'TRANS': 31} Unresolved non-hydrogen bonds: 64 Unresolved non-hydrogen angles: 96 Unresolved non-hydrogen dihedrals: 32 Planarities with less than four sites: {'UNK:plan-1': 32} Unresolved non-hydrogen planarities: 32 Chain: "DV" Number of atoms: 720 Number of conformers: 1 Conformer: "" Number of residues, atoms: 144, 720 Classifications: {'peptide': 144} Incomplete info: {'truncation_to_alanine': 144} Link IDs: {'TRANS': 143} Unresolved non-hydrogen bonds: 288 Unresolved non-hydrogen angles: 432 Unresolved non-hydrogen dihedrals: 144 Planarities with less than four sites: {'UNK:plan-1': 144} Unresolved non-hydrogen planarities: 144 Chain: "DW" Number of atoms: 160 Number of conformers: 1 Conformer: "" Number of residues, atoms: 32, 160 Classifications: {'peptide': 32} Incomplete info: {'truncation_to_alanine': 32} Link IDs: {'TRANS': 31} Unresolved non-hydrogen bonds: 64 Unresolved non-hydrogen angles: 96 Unresolved non-hydrogen dihedrals: 32 Planarities with less than four sites: {'UNK:plan-1': 32} Unresolved non-hydrogen planarities: 32 Chain: "EV" Number of atoms: 720 Number of conformers: 1 Conformer: "" Number of residues, atoms: 144, 720 Classifications: {'peptide': 144} Incomplete info: {'truncation_to_alanine': 144} Link IDs: {'TRANS': 143} Unresolved non-hydrogen bonds: 288 Unresolved non-hydrogen angles: 432 Unresolved non-hydrogen dihedrals: 144 Planarities with less than four sites: {'UNK:plan-1': 144} Unresolved non-hydrogen planarities: 144 Chain: "EW" Number of atoms: 160 Number of conformers: 1 Conformer: "" Number of residues, atoms: 32, 160 Classifications: {'peptide': 32} Incomplete info: {'truncation_to_alanine': 32} Link IDs: {'TRANS': 31} Unresolved non-hydrogen bonds: 64 Unresolved non-hydrogen angles: 96 Unresolved non-hydrogen dihedrals: 32 Planarities with less than four sites: {'UNK:plan-1': 32} Unresolved non-hydrogen planarities: 32 Chain: "FV" Number of atoms: 720 Number of conformers: 1 Conformer: "" Number of residues, atoms: 144, 720 Classifications: {'peptide': 144} Incomplete info: {'truncation_to_alanine': 144} Link IDs: {'TRANS': 143} Unresolved non-hydrogen bonds: 288 Unresolved non-hydrogen angles: 432 Unresolved non-hydrogen dihedrals: 144 Planarities with less than four sites: {'UNK:plan-1': 144} Unresolved non-hydrogen planarities: 144 Chain: "FW" Number of atoms: 160 Number of conformers: 1 Conformer: "" Number of residues, atoms: 32, 160 Classifications: {'peptide': 32} Incomplete info: {'truncation_to_alanine': 32} Link IDs: {'TRANS': 31} Unresolved non-hydrogen bonds: 64 Unresolved non-hydrogen angles: 96 Unresolved non-hydrogen dihedrals: 32 Planarities with less than four sites: {'UNK:plan-1': 32} Unresolved non-hydrogen planarities: 32 Chain: "GV" Number of atoms: 720 Number of conformers: 1 Conformer: "" Number of residues, atoms: 144, 720 Classifications: {'peptide': 144} Incomplete info: {'truncation_to_alanine': 144} Link IDs: {'TRANS': 143} Unresolved non-hydrogen bonds: 288 Unresolved non-hydrogen angles: 432 Unresolved non-hydrogen dihedrals: 144 Planarities with less than four sites: {'UNK:plan-1': 144} Unresolved non-hydrogen planarities: 144 Chain: "GW" Number of atoms: 160 Number of conformers: 1 Conformer: "" Number of residues, atoms: 32, 160 Classifications: {'peptide': 32} Incomplete info: {'truncation_to_alanine': 32} Link IDs: {'TRANS': 31} Unresolved non-hydrogen bonds: 64 Unresolved non-hydrogen angles: 96 Unresolved non-hydrogen dihedrals: 32 Planarities with less than four sites: {'UNK:plan-1': 32} Unresolved non-hydrogen planarities: 32 Chain: "HV" Number of atoms: 720 Number of conformers: 1 Conformer: "" Number of residues, atoms: 144, 720 Classifications: {'peptide': 144} Incomplete info: {'truncation_to_alanine': 144} Link IDs: {'TRANS': 143} Unresolved non-hydrogen bonds: 288 Unresolved non-hydrogen angles: 432 Unresolved non-hydrogen dihedrals: 144 Planarities with less than four sites: {'UNK:plan-1': 144} Unresolved non-hydrogen planarities: 144 Chain: "HW" Number of atoms: 160 Number of conformers: 1 Conformer: "" Number of residues, atoms: 32, 160 Classifications: {'peptide': 32} Incomplete info: {'truncation_to_alanine': 32} Link IDs: {'TRANS': 31} Unresolved non-hydrogen bonds: 64 Unresolved non-hydrogen angles: 96 Unresolved non-hydrogen dihedrals: 32 Planarities with less than four sites: {'UNK:plan-1': 32} Unresolved non-hydrogen planarities: 32 Chain: "IV" Number of atoms: 720 Number of conformers: 1 Conformer: "" Number of residues, atoms: 144, 720 Classifications: {'peptide': 144} Incomplete info: {'truncation_to_alanine': 144} Link IDs: {'TRANS': 143} Unresolved non-hydrogen bonds: 288 Unresolved non-hydrogen angles: 432 Unresolved non-hydrogen dihedrals: 144 Planarities with less than four sites: {'UNK:plan-1': 144} Unresolved non-hydrogen planarities: 144 Chain: "IW" Number of atoms: 160 Number of conformers: 1 Conformer: "" Number of residues, atoms: 32, 160 Classifications: {'peptide': 32} Incomplete info: {'truncation_to_alanine': 32} Link IDs: {'TRANS': 31} Unresolved non-hydrogen bonds: 64 Unresolved non-hydrogen angles: 96 Unresolved non-hydrogen dihedrals: 32 Planarities with less than four sites: {'UNK:plan-1': 32} Unresolved non-hydrogen planarities: 32 Chain: "JV" Number of atoms: 720 Number of conformers: 1 Conformer: "" Number of residues, atoms: 144, 720 Classifications: {'peptide': 144} Incomplete info: {'truncation_to_alanine': 144} Link IDs: {'TRANS': 143} Unresolved non-hydrogen bonds: 288 Unresolved non-hydrogen angles: 432 Unresolved non-hydrogen dihedrals: 144 Planarities with less than four sites: {'UNK:plan-1': 144} Unresolved non-hydrogen planarities: 144 Chain: "JW" Number of atoms: 160 Number of conformers: 1 Conformer: "" Number of residues, atoms: 32, 160 Classifications: {'peptide': 32} Incomplete info: {'truncation_to_alanine': 32} Link IDs: {'TRANS': 31} Unresolved non-hydrogen bonds: 64 Unresolved non-hydrogen angles: 96 Unresolved non-hydrogen dihedrals: 32 Planarities with less than four sites: {'UNK:plan-1': 32} Unresolved non-hydrogen planarities: 32 Chain: "KV" Number of atoms: 720 Number of conformers: 1 Conformer: "" Number of residues, atoms: 144, 720 Classifications: {'peptide': 144} Incomplete info: {'truncation_to_alanine': 144} Link IDs: {'TRANS': 143} Unresolved non-hydrogen bonds: 288 Unresolved non-hydrogen angles: 432 Unresolved non-hydrogen dihedrals: 144 Planarities with less than four sites: {'UNK:plan-1': 144} Unresolved non-hydrogen planarities: 144 Chain: "KW" Number of atoms: 160 Number of conformers: 1 Conformer: "" Number of residues, atoms: 32, 160 Classifications: {'peptide': 32} Incomplete info: {'truncation_to_alanine': 32} Link IDs: {'TRANS': 31} Unresolved non-hydrogen bonds: 64 Unresolved non-hydrogen angles: 96 Unresolved non-hydrogen dihedrals: 32 Planarities with less than four sites: {'UNK:plan-1': 32} Unresolved non-hydrogen planarities: 32 Chain: "LV" Number of atoms: 720 Number of conformers: 1 Conformer: "" Number of residues, atoms: 144, 720 Classifications: {'peptide': 144} Incomplete info: {'truncation_to_alanine': 144} Link IDs: {'TRANS': 143} Unresolved non-hydrogen bonds: 288 Unresolved non-hydrogen angles: 432 Unresolved non-hydrogen dihedrals: 144 Planarities with less than four sites: {'UNK:plan-1': 144} Unresolved non-hydrogen planarities: 144 Chain: "LW" Number of atoms: 160 Number of conformers: 1 Conformer: "" Number of residues, atoms: 32, 160 Classifications: {'peptide': 32} Incomplete info: {'truncation_to_alanine': 32} Link IDs: {'TRANS': 31} Unresolved non-hydrogen bonds: 64 Unresolved non-hydrogen angles: 96 Unresolved non-hydrogen dihedrals: 32 Planarities with less than four sites: {'UNK:plan-1': 32} Unresolved non-hydrogen planarities: 32 Chain: "MV" Number of atoms: 720 Number of conformers: 1 Conformer: "" Number of residues, atoms: 144, 720 Classifications: {'peptide': 144} Incomplete info: {'truncation_to_alanine': 144} Link IDs: {'TRANS': 143} Unresolved non-hydrogen bonds: 288 Unresolved non-hydrogen angles: 432 Unresolved non-hydrogen dihedrals: 144 Planarities with less than four sites: {'UNK:plan-1': 144} Unresolved non-hydrogen planarities: 144 Chain: "MW" Number of atoms: 160 Number of conformers: 1 Conformer: "" Number of residues, atoms: 32, 160 Classifications: {'peptide': 32} Incomplete info: {'truncation_to_alanine': 32} Link IDs: {'TRANS': 31} Unresolved non-hydrogen bonds: 64 Unresolved non-hydrogen angles: 96 Unresolved non-hydrogen dihedrals: 32 Planarities with less than four sites: {'UNK:plan-1': 32} Unresolved non-hydrogen planarities: 32 Chain: "NV" Number of atoms: 720 Number of conformers: 1 Conformer: "" Number of residues, atoms: 144, 720 Classifications: {'peptide': 144} Incomplete info: {'truncation_to_alanine': 144} Link IDs: {'TRANS': 143} Unresolved non-hydrogen bonds: 288 Unresolved non-hydrogen angles: 432 Unresolved non-hydrogen dihedrals: 144 Planarities with less than four sites: {'UNK:plan-1': 144} Unresolved non-hydrogen planarities: 144 Chain: "NW" Number of atoms: 160 Number of conformers: 1 Conformer: "" Number of residues, atoms: 32, 160 Classifications: {'peptide': 32} Incomplete info: {'truncation_to_alanine': 32} Link IDs: {'TRANS': 31} Unresolved non-hydrogen bonds: 64 Unresolved non-hydrogen angles: 96 Unresolved non-hydrogen dihedrals: 32 Planarities with less than four sites: {'UNK:plan-1': 32} Unresolved non-hydrogen planarities: 32 Chain: "OV" Number of atoms: 720 Number of conformers: 1 Conformer: "" Number of residues, atoms: 144, 720 Classifications: {'peptide': 144} Incomplete info: {'truncation_to_alanine': 144} Link IDs: {'TRANS': 143} Unresolved non-hydrogen bonds: 288 Unresolved non-hydrogen angles: 432 Unresolved non-hydrogen dihedrals: 144 Planarities with less than four sites: {'UNK:plan-1': 144} Unresolved non-hydrogen planarities: 144 Chain: "OW" Number of atoms: 160 Number of conformers: 1 Conformer: "" Number of residues, atoms: 32, 160 Classifications: {'peptide': 32} Incomplete info: {'truncation_to_alanine': 32} Link IDs: {'TRANS': 31} Unresolved non-hydrogen bonds: 64 Unresolved non-hydrogen angles: 96 Unresolved non-hydrogen dihedrals: 32 Planarities with less than four sites: {'UNK:plan-1': 32} Unresolved non-hydrogen planarities: 32 Chain: "PV" Number of atoms: 720 Number of conformers: 1 Conformer: "" Number of residues, atoms: 144, 720 Classifications: {'peptide': 144} Incomplete info: {'truncation_to_alanine': 144} Link IDs: {'TRANS': 143} Unresolved non-hydrogen bonds: 288 Unresolved non-hydrogen angles: 432 Unresolved non-hydrogen dihedrals: 144 Planarities with less than four sites: {'UNK:plan-1': 144} Unresolved non-hydrogen planarities: 144 Chain: "PW" Number of atoms: 160 Number of conformers: 1 Conformer: "" Number of residues, atoms: 32, 160 Classifications: {'peptide': 32} Incomplete info: {'truncation_to_alanine': 32} Link IDs: {'TRANS': 31} Unresolved non-hydrogen bonds: 64 Unresolved non-hydrogen angles: 96 Unresolved non-hydrogen dihedrals: 32 Planarities with less than four sites: {'UNK:plan-1': 32} Unresolved non-hydrogen planarities: 32 Chain: "QV" Number of atoms: 720 Number of conformers: 1 Conformer: "" Number of residues, atoms: 144, 720 Classifications: {'peptide': 144} Incomplete info: {'truncation_to_alanine': 144} Link IDs: {'TRANS': 143} Unresolved non-hydrogen bonds: 288 Unresolved non-hydrogen angles: 432 Unresolved non-hydrogen dihedrals: 144 Planarities with less than four sites: {'UNK:plan-1': 144} Unresolved non-hydrogen planarities: 144 Chain: "QW" Number of atoms: 160 Number of conformers: 1 Conformer: "" Number of residues, atoms: 32, 160 Classifications: {'peptide': 32} Incomplete info: {'truncation_to_alanine': 32} Link IDs: {'TRANS': 31} Unresolved non-hydrogen bonds: 64 Unresolved non-hydrogen angles: 96 Unresolved non-hydrogen dihedrals: 32 Planarities with less than four sites: {'UNK:plan-1': 32} Unresolved non-hydrogen planarities: 32 Chain: "RV" Number of atoms: 720 Number of conformers: 1 Conformer: "" Number of residues, atoms: 144, 720 Classifications: {'peptide': 144} Incomplete info: {'truncation_to_alanine': 144} Link IDs: {'TRANS': 143} Unresolved non-hydrogen bonds: 288 Unresolved non-hydrogen angles: 432 Unresolved non-hydrogen dihedrals: 144 Planarities with less than four sites: {'UNK:plan-1': 144} Unresolved non-hydrogen planarities: 144 Chain: "RW" Number of atoms: 160 Number of conformers: 1 Conformer: "" Number of residues, atoms: 32, 160 Classifications: {'peptide': 32} Incomplete info: {'truncation_to_alanine': 32} Link IDs: {'TRANS': 31} Unresolved non-hydrogen bonds: 64 Unresolved non-hydrogen angles: 96 Unresolved non-hydrogen dihedrals: 32 Planarities with less than four sites: {'UNK:plan-1': 32} Unresolved non-hydrogen planarities: 32 Chain: "AC" Number of atoms: 1596 Number of conformers: 1 Conformer: "" Number of residues, atoms: 200, 1596 Classifications: {'peptide': 200} Link IDs: {'PTRANS': 9, 'TRANS': 190} Chain breaks: 1 Chain: "AD" Number of atoms: 1040 Number of conformers: 1 Conformer: "" Number of residues, atoms: 135, 1040 Classifications: {'peptide': 135} Link IDs: {'PTRANS': 10, 'TRANS': 124} Chain: "AH" Number of atoms: 678 Number of conformers: 1 Conformer: "" Number of residues, atoms: 89, 678 Classifications: {'peptide': 89} Link IDs: {'PTRANS': 7, 'TRANS': 81} Chain: "AK" Number of atoms: 1152 Number of conformers: 1 Conformer: "" Number of residues, atoms: 148, 1152 Classifications: {'peptide': 148} Link IDs: {'PTRANS': 5, 'TRANS': 142} Chain: "AX" Number of atoms: 1140 Number of conformers: 1 Conformer: "" Number of residues, atoms: 228, 1140 Classifications: {'peptide': 228} Incomplete info: {'truncation_to_alanine': 228} Link IDs: {'TRANS': 227} Unresolved non-hydrogen bonds: 456 Unresolved non-hydrogen angles: 684 Unresolved non-hydrogen dihedrals: 228 Planarities with less than four sites: {'UNK:plan-1': 228} Unresolved non-hydrogen planarities: 228 Chain: "AY" Number of atoms: 260 Number of conformers: 1 Conformer: "" Number of residues, atoms: 52, 260 Classifications: {'peptide': 52} Incomplete info: {'truncation_to_alanine': 52} Link IDs: {'TRANS': 51} Unresolved non-hydrogen bonds: 104 Unresolved non-hydrogen angles: 156 Unresolved non-hydrogen dihedrals: 52 Planarities with less than four sites: {'UNK:plan-1': 52} Unresolved non-hydrogen planarities: 52 Chain: "AZ" Number of atoms: 350 Number of conformers: 1 Conformer: "" Number of residues, atoms: 70, 350 Classifications: {'peptide': 70} Incomplete info: {'truncation_to_alanine': 70} Link IDs: {'TRANS': 69} Unresolved non-hydrogen bonds: 140 Unresolved non-hydrogen angles: 210 Unresolved non-hydrogen dihedrals: 70 Planarities with less than four sites: {'UNK:plan-1': 70} Unresolved non-hydrogen planarities: 70 Chain: "Ad" Number of atoms: 1066 Number of conformers: 1 Conformer: "" Number of residues, atoms: 138, 1066 Classifications: {'peptide': 138} Link IDs: {'PTRANS': 10, 'TRANS': 127} Chain: "BC" Number of atoms: 1596 Number of conformers: 1 Conformer: "" Number of residues, atoms: 200, 1596 Classifications: {'peptide': 200} Link IDs: {'PTRANS': 9, 'TRANS': 190} Chain breaks: 1 Chain: "BD" Number of atoms: 1040 Number of conformers: 1 Conformer: "" Number of residues, atoms: 135, 1040 Classifications: {'peptide': 135} Link IDs: {'PTRANS': 10, 'TRANS': 124} Chain: "BH" Number of atoms: 678 Number of conformers: 1 Conformer: "" Number of residues, atoms: 89, 678 Classifications: {'peptide': 89} Link IDs: {'PTRANS': 7, 'TRANS': 81} Chain: "BK" Number of atoms: 1152 Number of conformers: 1 Conformer: "" Number of residues, atoms: 148, 1152 Classifications: {'peptide': 148} Link IDs: {'PTRANS': 5, 'TRANS': 142} Chain: "BX" Number of atoms: 1140 Number of conformers: 1 Conformer: "" Number of residues, atoms: 228, 1140 Classifications: {'peptide': 228} Incomplete info: {'truncation_to_alanine': 228} Link IDs: {'TRANS': 227} Unresolved non-hydrogen bonds: 456 Unresolved non-hydrogen angles: 684 Unresolved non-hydrogen dihedrals: 228 Planarities with less than four sites: {'UNK:plan-1': 228} Unresolved non-hydrogen planarities: 228 Chain: "BY" Number of atoms: 260 Number of conformers: 1 Conformer: "" Number of residues, atoms: 52, 260 Classifications: {'peptide': 52} Incomplete info: {'truncation_to_alanine': 52} Link IDs: {'TRANS': 51} Unresolved non-hydrogen bonds: 104 Unresolved non-hydrogen angles: 156 Unresolved non-hydrogen dihedrals: 52 Planarities with less than four sites: {'UNK:plan-1': 52} Unresolved non-hydrogen planarities: 52 Chain: "BZ" Number of atoms: 350 Number of conformers: 1 Conformer: "" Number of residues, atoms: 70, 350 Classifications: {'peptide': 70} Incomplete info: {'truncation_to_alanine': 70} Link IDs: {'TRANS': 69} Unresolved non-hydrogen bonds: 140 Unresolved non-hydrogen angles: 210 Unresolved non-hydrogen dihedrals: 70 Planarities with less than four sites: {'UNK:plan-1': 70} Unresolved non-hydrogen planarities: 70 Chain: "Bd" Number of atoms: 1066 Number of conformers: 1 Conformer: "" Number of residues, atoms: 138, 1066 Classifications: {'peptide': 138} Link IDs: {'PTRANS': 10, 'TRANS': 127} Chain: "CC" Number of atoms: 1596 Number of conformers: 1 Conformer: "" Number of residues, atoms: 200, 1596 Classifications: {'peptide': 200} Link IDs: {'PTRANS': 9, 'TRANS': 190} Chain breaks: 1 Chain: "CD" Number of atoms: 1040 Number of conformers: 1 Conformer: "" Number of residues, atoms: 135, 1040 Classifications: {'peptide': 135} Link IDs: {'PTRANS': 10, 'TRANS': 124} Chain: "CH" Number of atoms: 678 Number of conformers: 1 Conformer: "" Number of residues, atoms: 89, 678 Classifications: {'peptide': 89} Link IDs: {'PTRANS': 7, 'TRANS': 81} Chain: "CK" Number of atoms: 1152 Number of conformers: 1 Conformer: "" Number of residues, atoms: 148, 1152 Classifications: {'peptide': 148} Link IDs: {'PTRANS': 5, 'TRANS': 142} Chain: "CX" Number of atoms: 1140 Number of conformers: 1 Conformer: "" Number of residues, atoms: 228, 1140 Classifications: {'peptide': 228} Incomplete info: {'truncation_to_alanine': 228} Link IDs: {'TRANS': 227} Unresolved non-hydrogen bonds: 456 Unresolved non-hydrogen angles: 684 Unresolved non-hydrogen dihedrals: 228 Planarities with less than four sites: {'UNK:plan-1': 228} Unresolved non-hydrogen planarities: 228 Chain: "CY" Number of atoms: 260 Number of conformers: 1 Conformer: "" Number of residues, atoms: 52, 260 Classifications: {'peptide': 52} Incomplete info: {'truncation_to_alanine': 52} Link IDs: {'TRANS': 51} Unresolved non-hydrogen bonds: 104 Unresolved non-hydrogen angles: 156 Unresolved non-hydrogen dihedrals: 52 Planarities with less than four sites: {'UNK:plan-1': 52} Unresolved non-hydrogen planarities: 52 Chain: "CZ" Number of atoms: 350 Number of conformers: 1 Conformer: "" Number of residues, atoms: 70, 350 Classifications: {'peptide': 70} Incomplete info: {'truncation_to_alanine': 70} Link IDs: {'TRANS': 69} Unresolved non-hydrogen bonds: 140 Unresolved non-hydrogen angles: 210 Unresolved non-hydrogen dihedrals: 70 Planarities with less than four sites: {'UNK:plan-1': 70} Unresolved non-hydrogen planarities: 70 Chain: "Cd" Number of atoms: 1066 Number of conformers: 1 Conformer: "" Number of residues, atoms: 138, 1066 Classifications: {'peptide': 138} Link IDs: {'PTRANS': 10, 'TRANS': 127} Chain: "DC" Number of atoms: 1596 Number of conformers: 1 Conformer: "" Number of residues, atoms: 200, 1596 Classifications: {'peptide': 200} Link IDs: {'PTRANS': 9, 'TRANS': 190} Chain breaks: 1 Chain: "DD" Number of atoms: 1040 Number of conformers: 1 Conformer: "" Number of residues, atoms: 135, 1040 Classifications: {'peptide': 135} Link IDs: {'PTRANS': 10, 'TRANS': 124} Chain: "DH" Number of atoms: 678 Number of conformers: 1 Conformer: "" Number of residues, atoms: 89, 678 Classifications: {'peptide': 89} Link IDs: {'PTRANS': 7, 'TRANS': 81} Chain: "DK" Number of atoms: 1152 Number of conformers: 1 Conformer: "" Number of residues, atoms: 148, 1152 Classifications: {'peptide': 148} Link IDs: {'PTRANS': 5, 'TRANS': 142} Chain: "DX" Number of atoms: 1140 Number of conformers: 1 Conformer: "" Number of residues, atoms: 228, 1140 Classifications: {'peptide': 228} Incomplete info: {'truncation_to_alanine': 228} Link IDs: {'TRANS': 227} Unresolved non-hydrogen bonds: 456 Unresolved non-hydrogen angles: 684 Unresolved non-hydrogen dihedrals: 228 Planarities with less than four sites: {'UNK:plan-1': 228} Unresolved non-hydrogen planarities: 228 Chain: "DY" Number of atoms: 260 Number of conformers: 1 Conformer: "" Number of residues, atoms: 52, 260 Classifications: {'peptide': 52} Incomplete info: {'truncation_to_alanine': 52} Link IDs: {'TRANS': 51} Unresolved non-hydrogen bonds: 104 Unresolved non-hydrogen angles: 156 Unresolved non-hydrogen dihedrals: 52 Planarities with less than four sites: {'UNK:plan-1': 52} Unresolved non-hydrogen planarities: 52 Chain: "DZ" Number of atoms: 350 Number of conformers: 1 Conformer: "" Number of residues, atoms: 70, 350 Classifications: {'peptide': 70} Incomplete info: {'truncation_to_alanine': 70} Link IDs: {'TRANS': 69} Unresolved non-hydrogen bonds: 140 Unresolved non-hydrogen angles: 210 Unresolved non-hydrogen dihedrals: 70 Planarities with less than four sites: {'UNK:plan-1': 70} Unresolved non-hydrogen planarities: 70 Chain: "Dd" Number of atoms: 1066 Number of conformers: 1 Conformer: "" Number of residues, atoms: 138, 1066 Classifications: {'peptide': 138} Link IDs: {'PTRANS': 10, 'TRANS': 127} Chain: "EC" Number of atoms: 1596 Number of conformers: 1 Conformer: "" Number of residues, atoms: 200, 1596 Classifications: {'peptide': 200} Link IDs: {'PTRANS': 9, 'TRANS': 190} Chain breaks: 1 Chain: "ED" Number of atoms: 1040 Number of conformers: 1 Conformer: "" Number of residues, atoms: 135, 1040 Classifications: {'peptide': 135} Link IDs: {'PTRANS': 10, 'TRANS': 124} Chain: "EH" Number of atoms: 678 Number of conformers: 1 Conformer: "" Number of residues, atoms: 89, 678 Classifications: {'peptide': 89} Link IDs: {'PTRANS': 7, 'TRANS': 81} Chain: "EK" Number of atoms: 1152 Number of conformers: 1 Conformer: "" Number of residues, atoms: 148, 1152 Classifications: {'peptide': 148} Link IDs: {'PTRANS': 5, 'TRANS': 142} Chain: "EX" Number of atoms: 1140 Number of conformers: 1 Conformer: "" Number of residues, atoms: 228, 1140 Classifications: {'peptide': 228} Incomplete info: {'truncation_to_alanine': 228} Link IDs: {'TRANS': 227} Unresolved non-hydrogen bonds: 456 Unresolved non-hydrogen angles: 684 Unresolved non-hydrogen dihedrals: 228 Planarities with less than four sites: {'UNK:plan-1': 228} Unresolved non-hydrogen planarities: 228 Chain: "EY" Number of atoms: 260 Number of conformers: 1 Conformer: "" Number of residues, atoms: 52, 260 Classifications: {'peptide': 52} Incomplete info: {'truncation_to_alanine': 52} Link IDs: {'TRANS': 51} Unresolved non-hydrogen bonds: 104 Unresolved non-hydrogen angles: 156 Unresolved non-hydrogen dihedrals: 52 Planarities with less than four sites: {'UNK:plan-1': 52} Unresolved non-hydrogen planarities: 52 Chain: "EZ" Number of atoms: 350 Number of conformers: 1 Conformer: "" Number of residues, atoms: 70, 350 Classifications: {'peptide': 70} Incomplete info: {'truncation_to_alanine': 70} Link IDs: {'TRANS': 69} Unresolved non-hydrogen bonds: 140 Unresolved non-hydrogen angles: 210 Unresolved non-hydrogen dihedrals: 70 Planarities with less than four sites: {'UNK:plan-1': 70} Unresolved non-hydrogen planarities: 70 Chain: "Ed" Number of atoms: 1066 Number of conformers: 1 Conformer: "" Number of residues, atoms: 138, 1066 Classifications: {'peptide': 138} Link IDs: {'PTRANS': 10, 'TRANS': 127} Chain: "FC" Number of atoms: 1596 Number of conformers: 1 Conformer: "" Number of residues, atoms: 200, 1596 Classifications: {'peptide': 200} Link IDs: {'PTRANS': 9, 'TRANS': 190} Chain breaks: 1 Chain: "FD" Number of atoms: 1040 Number of conformers: 1 Conformer: "" Number of residues, atoms: 135, 1040 Classifications: {'peptide': 135} Link IDs: {'PTRANS': 10, 'TRANS': 124} Chain: "FH" Number of atoms: 678 Number of conformers: 1 Conformer: "" Number of residues, atoms: 89, 678 Classifications: {'peptide': 89} Link IDs: {'PTRANS': 7, 'TRANS': 81} Chain: "FK" Number of atoms: 1152 Number of conformers: 1 Conformer: "" Number of residues, atoms: 148, 1152 Classifications: {'peptide': 148} Link IDs: {'PTRANS': 5, 'TRANS': 142} Chain: "FX" Number of atoms: 1140 Number of conformers: 1 Conformer: "" Number of residues, atoms: 228, 1140 Classifications: {'peptide': 228} Incomplete info: {'truncation_to_alanine': 228} Link IDs: {'TRANS': 227} Unresolved non-hydrogen bonds: 456 Unresolved non-hydrogen angles: 684 Unresolved non-hydrogen dihedrals: 228 Planarities with less than four sites: {'UNK:plan-1': 228} Unresolved non-hydrogen planarities: 228 Chain: "FY" Number of atoms: 260 Number of conformers: 1 Conformer: "" Number of residues, atoms: 52, 260 Classifications: {'peptide': 52} Incomplete info: {'truncation_to_alanine': 52} Link IDs: {'TRANS': 51} Unresolved non-hydrogen bonds: 104 Unresolved non-hydrogen angles: 156 Unresolved non-hydrogen dihedrals: 52 Planarities with less than four sites: {'UNK:plan-1': 52} Unresolved non-hydrogen planarities: 52 Chain: "FZ" Number of atoms: 350 Number of conformers: 1 Conformer: "" Number of residues, atoms: 70, 350 Classifications: {'peptide': 70} Incomplete info: {'truncation_to_alanine': 70} Link IDs: {'TRANS': 69} Unresolved non-hydrogen bonds: 140 Unresolved non-hydrogen angles: 210 Unresolved non-hydrogen dihedrals: 70 Planarities with less than four sites: {'UNK:plan-1': 70} Unresolved non-hydrogen planarities: 70 Chain: "Fd" Number of atoms: 1066 Number of conformers: 1 Conformer: "" Number of residues, atoms: 138, 1066 Classifications: {'peptide': 138} Link IDs: {'PTRANS': 10, 'TRANS': 127} Chain: "GC" Number of atoms: 1596 Number of conformers: 1 Conformer: "" Number of residues, atoms: 200, 1596 Classifications: {'peptide': 200} Link IDs: {'PTRANS': 9, 'TRANS': 190} Chain breaks: 1 Chain: "GD" Number of atoms: 1040 Number of conformers: 1 Conformer: "" Number of residues, atoms: 135, 1040 Classifications: {'peptide': 135} Link IDs: {'PTRANS': 10, 'TRANS': 124} Chain: "GH" Number of atoms: 678 Number of conformers: 1 Conformer: "" Number of residues, atoms: 89, 678 Classifications: {'peptide': 89} Link IDs: {'PTRANS': 7, 'TRANS': 81} Chain: "GK" Number of atoms: 1152 Number of conformers: 1 Conformer: "" Number of residues, atoms: 148, 1152 Classifications: {'peptide': 148} Link IDs: {'PTRANS': 5, 'TRANS': 142} Chain: "GX" Number of atoms: 1140 Number of conformers: 1 Conformer: "" Number of residues, atoms: 228, 1140 Classifications: {'peptide': 228} Incomplete info: {'truncation_to_alanine': 228} Link IDs: {'TRANS': 227} Unresolved non-hydrogen bonds: 456 Unresolved non-hydrogen angles: 684 Unresolved non-hydrogen dihedrals: 228 Planarities with less than four sites: {'UNK:plan-1': 228} Unresolved non-hydrogen planarities: 228 Chain: "GY" Number of atoms: 260 Number of conformers: 1 Conformer: "" Number of residues, atoms: 52, 260 Classifications: {'peptide': 52} Incomplete info: {'truncation_to_alanine': 52} Link IDs: {'TRANS': 51} Unresolved non-hydrogen bonds: 104 Unresolved non-hydrogen angles: 156 Unresolved non-hydrogen dihedrals: 52 Planarities with less than four sites: {'UNK:plan-1': 52} Unresolved non-hydrogen planarities: 52 Chain: "GZ" Number of atoms: 350 Number of conformers: 1 Conformer: "" Number of residues, atoms: 70, 350 Classifications: {'peptide': 70} Incomplete info: {'truncation_to_alanine': 70} Link IDs: {'TRANS': 69} Unresolved non-hydrogen bonds: 140 Unresolved non-hydrogen angles: 210 Unresolved non-hydrogen dihedrals: 70 Planarities with less than four sites: {'UNK:plan-1': 70} Unresolved non-hydrogen planarities: 70 Chain: "Gd" Number of atoms: 1066 Number of conformers: 1 Conformer: "" Number of residues, atoms: 138, 1066 Classifications: {'peptide': 138} Link IDs: {'PTRANS': 10, 'TRANS': 127} Chain: "HC" Number of atoms: 1596 Number of conformers: 1 Conformer: "" Number of residues, atoms: 200, 1596 Classifications: {'peptide': 200} Link IDs: {'PTRANS': 9, 'TRANS': 190} Chain breaks: 1 Chain: "HD" Number of atoms: 1040 Number of conformers: 1 Conformer: "" Number of residues, atoms: 135, 1040 Classifications: {'peptide': 135} Link IDs: {'PTRANS': 10, 'TRANS': 124} Chain: "HH" Number of atoms: 678 Number of conformers: 1 Conformer: "" Number of residues, atoms: 89, 678 Classifications: {'peptide': 89} Link IDs: {'PTRANS': 7, 'TRANS': 81} Chain: "HK" Number of atoms: 1152 Number of conformers: 1 Conformer: "" Number of residues, atoms: 148, 1152 Classifications: {'peptide': 148} Link IDs: {'PTRANS': 5, 'TRANS': 142} Chain: "HX" Number of atoms: 1140 Number of conformers: 1 Conformer: "" Number of residues, atoms: 228, 1140 Classifications: {'peptide': 228} Incomplete info: {'truncation_to_alanine': 228} Link IDs: {'TRANS': 227} Unresolved non-hydrogen bonds: 456 Unresolved non-hydrogen angles: 684 Unresolved non-hydrogen dihedrals: 228 Planarities with less than four sites: {'UNK:plan-1': 228} Unresolved non-hydrogen planarities: 228 Chain: "HY" Number of atoms: 260 Number of conformers: 1 Conformer: "" Number of residues, atoms: 52, 260 Classifications: {'peptide': 52} Incomplete info: {'truncation_to_alanine': 52} Link IDs: {'TRANS': 51} Unresolved non-hydrogen bonds: 104 Unresolved non-hydrogen angles: 156 Unresolved non-hydrogen dihedrals: 52 Planarities with less than four sites: {'UNK:plan-1': 52} Unresolved non-hydrogen planarities: 52 Chain: "HZ" Number of atoms: 350 Number of conformers: 1 Conformer: "" Number of residues, atoms: 70, 350 Classifications: {'peptide': 70} Incomplete info: {'truncation_to_alanine': 70} Link IDs: {'TRANS': 69} Unresolved non-hydrogen bonds: 140 Unresolved non-hydrogen angles: 210 Unresolved non-hydrogen dihedrals: 70 Planarities with less than four sites: {'UNK:plan-1': 70} Unresolved non-hydrogen planarities: 70 Chain: "Hd" Number of atoms: 1066 Number of conformers: 1 Conformer: "" Number of residues, atoms: 138, 1066 Classifications: {'peptide': 138} Link IDs: {'PTRANS': 10, 'TRANS': 127} Chain: "IC" Number of atoms: 1596 Number of conformers: 1 Conformer: "" Number of residues, atoms: 200, 1596 Classifications: {'peptide': 200} Link IDs: {'PTRANS': 9, 'TRANS': 190} Chain breaks: 1 Chain: "ID" Number of atoms: 1040 Number of conformers: 1 Conformer: "" Number of residues, atoms: 135, 1040 Classifications: {'peptide': 135} Link IDs: {'PTRANS': 10, 'TRANS': 124} Chain: "IH" Number of atoms: 678 Number of conformers: 1 Conformer: "" Number of residues, atoms: 89, 678 Classifications: {'peptide': 89} Link IDs: {'PTRANS': 7, 'TRANS': 81} Chain: "IK" Number of atoms: 1152 Number of conformers: 1 Conformer: "" Number of residues, atoms: 148, 1152 Classifications: {'peptide': 148} Link IDs: {'PTRANS': 5, 'TRANS': 142} Chain: "IX" Number of atoms: 1140 Number of conformers: 1 Conformer: "" Number of residues, atoms: 228, 1140 Classifications: {'peptide': 228} Incomplete info: {'truncation_to_alanine': 228} Link IDs: {'TRANS': 227} Unresolved non-hydrogen bonds: 456 Unresolved non-hydrogen angles: 684 Unresolved non-hydrogen dihedrals: 228 Planarities with less than four sites: {'UNK:plan-1': 228} Unresolved non-hydrogen planarities: 228 Chain: "IY" Number of atoms: 260 Number of conformers: 1 Conformer: "" Number of residues, atoms: 52, 260 Classifications: {'peptide': 52} Incomplete info: {'truncation_to_alanine': 52} Link IDs: {'TRANS': 51} Unresolved non-hydrogen bonds: 104 Unresolved non-hydrogen angles: 156 Unresolved non-hydrogen dihedrals: 52 Planarities with less than four sites: {'UNK:plan-1': 52} Unresolved non-hydrogen planarities: 52 Chain: "IZ" Number of atoms: 350 Number of conformers: 1 Conformer: "" Number of residues, atoms: 70, 350 Classifications: {'peptide': 70} Incomplete info: {'truncation_to_alanine': 70} Link IDs: {'TRANS': 69} Unresolved non-hydrogen bonds: 140 Unresolved non-hydrogen angles: 210 Unresolved non-hydrogen dihedrals: 70 Planarities with less than four sites: {'UNK:plan-1': 70} Unresolved non-hydrogen planarities: 70 Chain: "Id" Number of atoms: 1066 Number of conformers: 1 Conformer: "" Number of residues, atoms: 138, 1066 Classifications: {'peptide': 138} Link IDs: {'PTRANS': 10, 'TRANS': 127} Chain: "JC" Number of atoms: 1596 Number of conformers: 1 Conformer: "" Number of residues, atoms: 200, 1596 Classifications: {'peptide': 200} Link IDs: {'PTRANS': 9, 'TRANS': 190} Chain breaks: 1 Chain: "JD" Number of atoms: 1040 Number of conformers: 1 Conformer: "" Number of residues, atoms: 135, 1040 Classifications: {'peptide': 135} Link IDs: {'PTRANS': 10, 'TRANS': 124} Chain: "JH" Number of atoms: 678 Number of conformers: 1 Conformer: "" Number of residues, atoms: 89, 678 Classifications: {'peptide': 89} Link IDs: {'PTRANS': 7, 'TRANS': 81} Chain: "JK" Number of atoms: 1152 Number of conformers: 1 Conformer: "" Number of residues, atoms: 148, 1152 Classifications: {'peptide': 148} Link IDs: {'PTRANS': 5, 'TRANS': 142} Chain: "JX" Number of atoms: 1140 Number of conformers: 1 Conformer: "" Number of residues, atoms: 228, 1140 Classifications: {'peptide': 228} Incomplete info: {'truncation_to_alanine': 228} Link IDs: {'TRANS': 227} Unresolved non-hydrogen bonds: 456 Unresolved non-hydrogen angles: 684 Unresolved non-hydrogen dihedrals: 228 Planarities with less than four sites: {'UNK:plan-1': 228} Unresolved non-hydrogen planarities: 228 Chain: "JY" Number of atoms: 260 Number of conformers: 1 Conformer: "" Number of residues, atoms: 52, 260 Classifications: {'peptide': 52} Incomplete info: {'truncation_to_alanine': 52} Link IDs: {'TRANS': 51} Unresolved non-hydrogen bonds: 104 Unresolved non-hydrogen angles: 156 Unresolved non-hydrogen dihedrals: 52 Planarities with less than four sites: {'UNK:plan-1': 52} Unresolved non-hydrogen planarities: 52 Chain: "JZ" Number of atoms: 350 Number of conformers: 1 Conformer: "" Number of residues, atoms: 70, 350 Classifications: {'peptide': 70} Incomplete info: {'truncation_to_alanine': 70} Link IDs: {'TRANS': 69} Unresolved non-hydrogen bonds: 140 Unresolved non-hydrogen angles: 210 Unresolved non-hydrogen dihedrals: 70 Planarities with less than four sites: {'UNK:plan-1': 70} Unresolved non-hydrogen planarities: 70 Chain: "Jd" Number of atoms: 1066 Number of conformers: 1 Conformer: "" Number of residues, atoms: 138, 1066 Classifications: {'peptide': 138} Link IDs: {'PTRANS': 10, 'TRANS': 127} Chain: "KC" Number of atoms: 1596 Number of conformers: 1 Conformer: "" Number of residues, atoms: 200, 1596 Classifications: {'peptide': 200} Link IDs: {'PTRANS': 9, 'TRANS': 190} Chain breaks: 1 Chain: "KD" Number of atoms: 1040 Number of conformers: 1 Conformer: "" Number of residues, atoms: 135, 1040 Classifications: {'peptide': 135} Link IDs: {'PTRANS': 10, 'TRANS': 124} Chain: "KH" Number of atoms: 678 Number of conformers: 1 Conformer: "" Number of residues, atoms: 89, 678 Classifications: {'peptide': 89} Link IDs: {'PTRANS': 7, 'TRANS': 81} Chain: "KK" Number of atoms: 1152 Number of conformers: 1 Conformer: "" Number of residues, atoms: 148, 1152 Classifications: {'peptide': 148} Link IDs: {'PTRANS': 5, 'TRANS': 142} Chain: "KX" Number of atoms: 1140 Number of conformers: 1 Conformer: "" Number of residues, atoms: 228, 1140 Classifications: {'peptide': 228} Incomplete info: {'truncation_to_alanine': 228} Link IDs: {'TRANS': 227} Unresolved non-hydrogen bonds: 456 Unresolved non-hydrogen angles: 684 Unresolved non-hydrogen dihedrals: 228 Planarities with less than four sites: {'UNK:plan-1': 228} Unresolved non-hydrogen planarities: 228 Chain: "KY" Number of atoms: 260 Number of conformers: 1 Conformer: "" Number of residues, atoms: 52, 260 Classifications: {'peptide': 52} Incomplete info: {'truncation_to_alanine': 52} Link IDs: {'TRANS': 51} Unresolved non-hydrogen bonds: 104 Unresolved non-hydrogen angles: 156 Unresolved non-hydrogen dihedrals: 52 Planarities with less than four sites: {'UNK:plan-1': 52} Unresolved non-hydrogen planarities: 52 Chain: "KZ" Number of atoms: 350 Number of conformers: 1 Conformer: "" Number of residues, atoms: 70, 350 Classifications: {'peptide': 70} Incomplete info: {'truncation_to_alanine': 70} Link IDs: {'TRANS': 69} Unresolved non-hydrogen bonds: 140 Unresolved non-hydrogen angles: 210 Unresolved non-hydrogen dihedrals: 70 Planarities with less than four sites: {'UNK:plan-1': 70} Unresolved non-hydrogen planarities: 70 Chain: "Kd" Number of atoms: 1066 Number of conformers: 1 Conformer: "" Number of residues, atoms: 138, 1066 Classifications: {'peptide': 138} Link IDs: {'PTRANS': 10, 'TRANS': 127} Chain: "LC" Number of atoms: 1596 Number of conformers: 1 Conformer: "" Number of residues, atoms: 200, 1596 Classifications: {'peptide': 200} Link IDs: {'PTRANS': 9, 'TRANS': 190} Chain breaks: 1 Chain: "LD" Number of atoms: 1040 Number of conformers: 1 Conformer: "" Number of residues, atoms: 135, 1040 Classifications: {'peptide': 135} Link IDs: {'PTRANS': 10, 'TRANS': 124} Chain: "LH" Number of atoms: 678 Number of conformers: 1 Conformer: "" Number of residues, atoms: 89, 678 Classifications: {'peptide': 89} Link IDs: {'PTRANS': 7, 'TRANS': 81} Chain: "LK" Number of atoms: 1152 Number of conformers: 1 Conformer: "" Number of residues, atoms: 148, 1152 Classifications: {'peptide': 148} Link IDs: {'PTRANS': 5, 'TRANS': 142} Chain: "LX" Number of atoms: 1140 Number of conformers: 1 Conformer: "" Number of residues, atoms: 228, 1140 Classifications: {'peptide': 228} Incomplete info: {'truncation_to_alanine': 228} Link IDs: {'TRANS': 227} Unresolved non-hydrogen bonds: 456 Unresolved non-hydrogen angles: 684 Unresolved non-hydrogen dihedrals: 228 Planarities with less than four sites: {'UNK:plan-1': 228} Unresolved non-hydrogen planarities: 228 Chain: "LY" Number of atoms: 260 Number of conformers: 1 Conformer: "" Number of residues, atoms: 52, 260 Classifications: {'peptide': 52} Incomplete info: {'truncation_to_alanine': 52} Link IDs: {'TRANS': 51} Unresolved non-hydrogen bonds: 104 Unresolved non-hydrogen angles: 156 Unresolved non-hydrogen dihedrals: 52 Planarities with less than four sites: {'UNK:plan-1': 52} Unresolved non-hydrogen planarities: 52 Chain: "LZ" Number of atoms: 350 Number of conformers: 1 Conformer: "" Number of residues, atoms: 70, 350 Classifications: {'peptide': 70} Incomplete info: {'truncation_to_alanine': 70} Link IDs: {'TRANS': 69} Unresolved non-hydrogen bonds: 140 Unresolved non-hydrogen angles: 210 Unresolved non-hydrogen dihedrals: 70 Planarities with less than four sites: {'UNK:plan-1': 70} Unresolved non-hydrogen planarities: 70 Chain: "Ld" Number of atoms: 1066 Number of conformers: 1 Conformer: "" Number of residues, atoms: 138, 1066 Classifications: {'peptide': 138} Link IDs: {'PTRANS': 10, 'TRANS': 127} Chain: "MC" Number of atoms: 1596 Number of conformers: 1 Conformer: "" Number of residues, atoms: 200, 1596 Classifications: {'peptide': 200} Link IDs: {'PTRANS': 9, 'TRANS': 190} Chain breaks: 1 Chain: "MD" Number of atoms: 1040 Number of conformers: 1 Conformer: "" Number of residues, atoms: 135, 1040 Classifications: {'peptide': 135} Link IDs: {'PTRANS': 10, 'TRANS': 124} Chain: "MH" Number of atoms: 678 Number of conformers: 1 Conformer: "" Number of residues, atoms: 89, 678 Classifications: {'peptide': 89} Link IDs: {'PTRANS': 7, 'TRANS': 81} Chain: "MK" Number of atoms: 1152 Number of conformers: 1 Conformer: "" Number of residues, atoms: 148, 1152 Classifications: {'peptide': 148} Link IDs: {'PTRANS': 5, 'TRANS': 142} Chain: "MX" Number of atoms: 1140 Number of conformers: 1 Conformer: "" Number of residues, atoms: 228, 1140 Classifications: {'peptide': 228} Incomplete info: {'truncation_to_alanine': 228} Link IDs: {'TRANS': 227} Unresolved non-hydrogen bonds: 456 Unresolved non-hydrogen angles: 684 Unresolved non-hydrogen dihedrals: 228 Planarities with less than four sites: {'UNK:plan-1': 228} Unresolved non-hydrogen planarities: 228 Chain: "MY" Number of atoms: 260 Number of conformers: 1 Conformer: "" Number of residues, atoms: 52, 260 Classifications: {'peptide': 52} Incomplete info: {'truncation_to_alanine': 52} Link IDs: {'TRANS': 51} Unresolved non-hydrogen bonds: 104 Unresolved non-hydrogen angles: 156 Unresolved non-hydrogen dihedrals: 52 Planarities with less than four sites: {'UNK:plan-1': 52} Unresolved non-hydrogen planarities: 52 Chain: "MZ" Number of atoms: 350 Number of conformers: 1 Conformer: "" Number of residues, atoms: 70, 350 Classifications: {'peptide': 70} Incomplete info: {'truncation_to_alanine': 70} Link IDs: {'TRANS': 69} Unresolved non-hydrogen bonds: 140 Unresolved non-hydrogen angles: 210 Unresolved non-hydrogen dihedrals: 70 Planarities with less than four sites: {'UNK:plan-1': 70} Unresolved non-hydrogen planarities: 70 Chain: "Md" Number of atoms: 1066 Number of conformers: 1 Conformer: "" Number of residues, atoms: 138, 1066 Classifications: {'peptide': 138} Link IDs: {'PTRANS': 10, 'TRANS': 127} Chain: "N" Number of atoms: 1108 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1108 Classifications: {'peptide': 136} Link IDs: {'PTRANS': 4, 'TRANS': 131} Chain: "O" Number of atoms: 1108 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1108 Classifications: {'peptide': 136} Link IDs: {'PTRANS': 4, 'TRANS': 131} Chain: "P" Number of atoms: 1108 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1108 Classifications: {'peptide': 136} Link IDs: {'PTRANS': 4, 'TRANS': 131} Chain: "Q" Number of atoms: 1108 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1108 Classifications: {'peptide': 136} Link IDs: {'PTRANS': 4, 'TRANS': 131} Chain: "R" Number of atoms: 1108 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1108 Classifications: {'peptide': 136} Link IDs: {'PTRANS': 4, 'TRANS': 131} Chain: "S" Number of atoms: 1108 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1108 Classifications: {'peptide': 136} Link IDs: {'PTRANS': 4, 'TRANS': 131} Chain: "T" Number of atoms: 1108 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1108 Classifications: {'peptide': 136} Link IDs: {'PTRANS': 4, 'TRANS': 131} Chain: "U" Number of atoms: 1108 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1108 Classifications: {'peptide': 136} Link IDs: {'PTRANS': 4, 'TRANS': 131} Chain: "V" Number of atoms: 1108 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1108 Classifications: {'peptide': 136} Link IDs: {'PTRANS': 4, 'TRANS': 131} Chain: "W" Number of atoms: 1108 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1108 Classifications: {'peptide': 136} Link IDs: {'PTRANS': 4, 'TRANS': 131} Chain: "X" Number of atoms: 1108 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1108 Classifications: {'peptide': 136} Link IDs: {'PTRANS': 4, 'TRANS': 131} Chain: "Y" Number of atoms: 1108 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1108 Classifications: {'peptide': 136} Link IDs: {'PTRANS': 4, 'TRANS': 131} Chain: "Z" Number of atoms: 1108 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1108 Classifications: {'peptide': 136} Link IDs: {'PTRANS': 4, 'TRANS': 131} Time building chain proxies: 49.27, per 1000 atoms: 0.39 Number of scatterers: 124910 At special positions: 0 Unit cell: (172.2, 393.6, 395.24, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 273 16.00 O 23773 8.00 N 22876 7.00 C 77988 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 36.69 Conformation dependent library (CDL) restraints added in 11.4 seconds 21632 Ramachandran restraints generated. 10816 Oldfield, 0 Emsley, 10816 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 36392 Finding SS restraints... Secondary structure from input PDB file: 352 helices and 251 sheets defined 48.2% alpha, 43.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 10.61 Creating SS restraints... Processing helix chain 'AV' and resid 1 through 13 Processing helix chain 'AV' and resid 20 through 40 Processing helix chain 'AW' and resid 2 through 22 Processing helix chain 'BV' and resid 2 through 16 Processing helix chain 'BV' and resid 20 through 40 Processing helix chain 'BW' and resid 2 through 22 Processing helix chain 'CV' and resid 2 through 17 Processing helix chain 'CV' and resid 20 through 40 removed outlier: 3.948A pdb=" N UNKCV 25 " --> pdb=" O UNKCV 21 " (cutoff:3.500A) Processing helix chain 'CW' and resid 2 through 22 Processing helix chain 'DV' and resid 2 through 17 removed outlier: 3.720A pdb=" N UNKDV 17 " --> pdb=" O UNKDV 13 " (cutoff:3.500A) Processing helix chain 'DV' and resid 20 through 39 removed outlier: 3.670A pdb=" N UNKDV 25 " --> pdb=" O UNKDV 21 " (cutoff:3.500A) Processing helix chain 'DW' and resid 2 through 22 Processing helix chain 'EV' and resid 2 through 17 removed outlier: 3.545A pdb=" N UNKEV 17 " --> pdb=" O UNKEV 13 " (cutoff:3.500A) Processing helix chain 'EV' and resid 20 through 40 Processing helix chain 'EW' and resid 2 through 22 Processing helix chain 'FV' and resid 2 through 16 Processing helix chain 'FV' and resid 20 through 39 removed outlier: 3.897A pdb=" N UNKFV 25 " --> pdb=" O UNKFV 21 " (cutoff:3.500A) Processing helix chain 'FW' and resid 2 through 22 Processing helix chain 'GV' and resid 2 through 17 removed outlier: 3.597A pdb=" N UNKGV 17 " --> pdb=" O UNKGV 13 " (cutoff:3.500A) Processing helix chain 'GV' and resid 20 through 39 removed outlier: 3.985A pdb=" N UNKGV 25 " --> pdb=" O UNKGV 21 " (cutoff:3.500A) Processing helix chain 'GW' and resid 2 through 22 Processing helix chain 'HV' and resid 2 through 17 removed outlier: 3.572A pdb=" N UNKHV 17 " --> pdb=" O UNKHV 13 " (cutoff:3.500A) Processing helix chain 'HV' and resid 20 through 39 removed outlier: 3.869A pdb=" N UNKHV 25 " --> pdb=" O UNKHV 21 " (cutoff:3.500A) Processing helix chain 'HW' and resid 2 through 22 Processing helix chain 'IV' and resid 2 through 16 Processing helix chain 'IV' and resid 22 through 39 Processing helix chain 'IW' and resid 2 through 22 Processing helix chain 'JV' and resid 2 through 17 Processing helix chain 'JV' and resid 20 through 39 Processing helix chain 'JW' and resid 2 through 22 Processing helix chain 'KV' and resid 2 through 16 Processing helix chain 'KV' and resid 20 through 40 Processing helix chain 'KW' and resid 2 through 22 Processing helix chain 'LV' and resid 2 through 16 Processing helix chain 'LV' and resid 20 through 40 Processing helix chain 'LW' and resid 2 through 22 Processing helix chain 'MV' and resid 2 through 17 Processing helix chain 'MV' and resid 22 through 40 Processing helix chain 'MW' and resid 2 through 22 Processing helix chain 'NV' and resid 2 through 17 Processing helix chain 'NV' and resid 20 through 40 Processing helix chain 'NW' and resid 2 through 22 Processing helix chain 'OV' and resid 2 through 17 Processing helix chain 'OV' and resid 20 through 39 removed outlier: 3.755A pdb=" N UNKOV 25 " --> pdb=" O UNKOV 21 " (cutoff:3.500A) Processing helix chain 'OW' and resid 2 through 22 Processing helix chain 'PV' and resid 2 through 17 Processing helix chain 'PV' and resid 20 through 39 removed outlier: 3.564A pdb=" N UNKPV 25 " --> pdb=" O UNKPV 21 " (cutoff:3.500A) Processing helix chain 'PW' and resid 2 through 22 Processing helix chain 'QV' and resid 2 through 17 Processing helix chain 'QV' and resid 20 through 39 Processing helix chain 'QW' and resid 2 through 22 Processing helix chain 'RV' and resid 2 through 17 Processing helix chain 'RV' and resid 20 through 40 removed outlier: 3.536A pdb=" N UNKRV 25 " --> pdb=" O UNKRV 21 " (cutoff:3.500A) Processing helix chain 'RW' and resid 2 through 22 Processing helix chain 'AC' and resid 59 through 85 removed outlier: 3.900A pdb=" N GLNAC 69 " --> pdb=" O SERAC 65 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ALAAC 70 " --> pdb=" O VALAC 66 " (cutoff:3.500A) Processing helix chain 'AC' and resid 86 through 94 Processing helix chain 'AC' and resid 96 through 100 removed outlier: 3.786A pdb=" N VALAC 100 " --> pdb=" O ASNAC 97 " (cutoff:3.500A) Processing helix chain 'AC' and resid 147 through 152 removed outlier: 3.671A pdb=" N TRPAC 152 " --> pdb=" O ARGAC 148 " (cutoff:3.500A) Processing helix chain 'AC' and resid 174 through 218 Processing helix chain 'AC' and resid 258 through 262 removed outlier: 3.695A pdb=" N TRPAC 262 " --> pdb=" O SERAC 259 " (cutoff:3.500A) Processing helix chain 'AD' and resid 35 through 60 removed outlier: 4.023A pdb=" N LYSAD 40 " --> pdb=" O ASPAD 36 " (cutoff:3.500A) Processing helix chain 'AD' and resid 91 through 102 Processing helix chain 'AD' and resid 128 through 140 Processing helix chain 'AK' and resid 49 through 63 Processing helix chain 'AK' and resid 80 through 84 Processing helix chain 'AK' and resid 92 through 94 No H-bonds generated for 'chain 'AK' and resid 92 through 94' Processing helix chain 'AK' and resid 95 through 107 Processing helix chain 'AK' and resid 125 through 147 Processing helix chain 'Ad' and resid 35 through 63 removed outlier: 4.086A pdb=" N SERAd 47 " --> pdb=" O GLUAd 43 " (cutoff:3.500A) Processing helix chain 'Ad' and resid 90 through 102 removed outlier: 4.130A pdb=" N LEUAd 94 " --> pdb=" O PROAd 90 " (cutoff:3.500A) Processing helix chain 'Ad' and resid 128 through 139 Processing helix chain 'BC' and resid 59 through 86 removed outlier: 4.164A pdb=" N GLNBC 69 " --> pdb=" O SERBC 65 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ALABC 70 " --> pdb=" O VALBC 66 " (cutoff:3.500A) Processing helix chain 'BC' and resid 86 through 94 Processing helix chain 'BC' and resid 96 through 100 Processing helix chain 'BC' and resid 147 through 152 removed outlier: 3.656A pdb=" N TRPBC 152 " --> pdb=" O ARGBC 148 " (cutoff:3.500A) Processing helix chain 'BC' and resid 174 through 218 Processing helix chain 'BC' and resid 258 through 262 removed outlier: 3.639A pdb=" N GLUBC 261 " --> pdb=" O ASNBC 258 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N TRPBC 262 " --> pdb=" O SERBC 259 " (cutoff:3.500A) No H-bonds generated for 'chain 'BC' and resid 258 through 262' Processing helix chain 'BD' and resid 37 through 60 Processing helix chain 'BD' and resid 90 through 102 removed outlier: 3.906A pdb=" N LEUBD 94 " --> pdb=" O PROBD 90 " (cutoff:3.500A) Processing helix chain 'BD' and resid 128 through 140 Processing helix chain 'BH' and resid 280 through 286 removed outlier: 3.824A pdb=" N GLUBH 286 " --> pdb=" O LEUBH 282 " (cutoff:3.500A) Processing helix chain 'BK' and resid 49 through 63 Processing helix chain 'BK' and resid 94 through 106 removed outlier: 4.094A pdb=" N LEUBK 98 " --> pdb=" O ALABK 94 " (cutoff:3.500A) Processing helix chain 'BK' and resid 125 through 147 Processing helix chain 'Bd' and resid 35 through 63 removed outlier: 4.177A pdb=" N SERBd 47 " --> pdb=" O GLUBd 43 " (cutoff:3.500A) Processing helix chain 'Bd' and resid 90 through 102 removed outlier: 4.108A pdb=" N LEUBd 94 " --> pdb=" O PROBd 90 " (cutoff:3.500A) Processing helix chain 'Bd' and resid 128 through 139 Processing helix chain 'CC' and resid 59 through 86 removed outlier: 4.076A pdb=" N GLNCC 69 " --> pdb=" O SERCC 65 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ALACC 70 " --> pdb=" O VALCC 66 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N GLNCC 86 " --> pdb=" O GLNCC 82 " (cutoff:3.500A) Processing helix chain 'CC' and resid 86 through 94 Processing helix chain 'CC' and resid 174 through 218 Processing helix chain 'CC' and resid 258 through 262 removed outlier: 3.565A pdb=" N GLUCC 261 " --> pdb=" O ASNCC 258 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N TRPCC 262 " --> pdb=" O SERCC 259 " (cutoff:3.500A) No H-bonds generated for 'chain 'CC' and resid 258 through 262' Processing helix chain 'CD' and resid 35 through 60 removed outlier: 3.989A pdb=" N LYSCD 40 " --> pdb=" O ASPCD 36 " (cutoff:3.500A) Processing helix chain 'CD' and resid 91 through 102 Processing helix chain 'CD' and resid 128 through 140 Processing helix chain 'CH' and resid 279 through 285 removed outlier: 3.940A pdb=" N HISCH 283 " --> pdb=" O ASPCH 279 " (cutoff:3.500A) Processing helix chain 'CK' and resid 49 through 63 Processing helix chain 'CK' and resid 81 through 83 No H-bonds generated for 'chain 'CK' and resid 81 through 83' Processing helix chain 'CK' and resid 94 through 108 removed outlier: 4.098A pdb=" N LEUCK 98 " --> pdb=" O ALACK 94 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N GLNCK 108 " --> pdb=" O ALACK 104 " (cutoff:3.500A) Processing helix chain 'CK' and resid 125 through 147 Processing helix chain 'CZ' and resid 67 through 70 removed outlier: 3.795A pdb=" N UNKCZ 70 " --> pdb=" O UNKCZ 67 " (cutoff:3.500A) No H-bonds generated for 'chain 'CZ' and resid 67 through 70' Processing helix chain 'Cd' and resid 35 through 63 removed outlier: 4.003A pdb=" N SERCd 47 " --> pdb=" O GLUCd 43 " (cutoff:3.500A) Processing helix chain 'Cd' and resid 90 through 102 removed outlier: 4.238A pdb=" N LEUCd 94 " --> pdb=" O PROCd 90 " (cutoff:3.500A) Processing helix chain 'Cd' and resid 128 through 139 Processing helix chain 'DC' and resid 59 through 86 removed outlier: 4.335A pdb=" N GLNDC 69 " --> pdb=" O SERDC 65 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N ALADC 70 " --> pdb=" O VALDC 66 " (cutoff:3.500A) Processing helix chain 'DC' and resid 86 through 94 Processing helix chain 'DC' and resid 96 through 100 removed outlier: 3.894A pdb=" N VALDC 100 " --> pdb=" O ASNDC 97 " (cutoff:3.500A) Processing helix chain 'DC' and resid 147 through 152 removed outlier: 3.858A pdb=" N TRPDC 152 " --> pdb=" O ARGDC 148 " (cutoff:3.500A) Processing helix chain 'DC' and resid 174 through 218 Processing helix chain 'DC' and resid 258 through 262 removed outlier: 3.733A pdb=" N GLUDC 261 " --> pdb=" O ASNDC 258 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N TRPDC 262 " --> pdb=" O SERDC 259 " (cutoff:3.500A) No H-bonds generated for 'chain 'DC' and resid 258 through 262' Processing helix chain 'DD' and resid 35 through 60 removed outlier: 3.970A pdb=" N LYSDD 40 " --> pdb=" O ASPDD 36 " (cutoff:3.500A) Processing helix chain 'DD' and resid 91 through 102 Processing helix chain 'DD' and resid 128 through 140 Processing helix chain 'DH' and resid 279 through 286 removed outlier: 3.883A pdb=" N HISDH 283 " --> pdb=" O ASPDH 279 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N GLUDH 286 " --> pdb=" O LEUDH 282 " (cutoff:3.500A) Processing helix chain 'DK' and resid 49 through 63 Processing helix chain 'DK' and resid 80 through 84 Processing helix chain 'DK' and resid 94 through 107 removed outlier: 4.197A pdb=" N LEUDK 98 " --> pdb=" O ALADK 94 " (cutoff:3.500A) Processing helix chain 'DK' and resid 125 through 147 Processing helix chain 'Dd' and resid 35 through 63 removed outlier: 4.145A pdb=" N SERDd 47 " --> pdb=" O GLUDd 43 " (cutoff:3.500A) Processing helix chain 'Dd' and resid 90 through 102 removed outlier: 4.129A pdb=" N LEUDd 94 " --> pdb=" O PRODd 90 " (cutoff:3.500A) Processing helix chain 'Dd' and resid 128 through 139 Processing helix chain 'EC' and resid 59 through 86 removed outlier: 4.223A pdb=" N GLNEC 69 " --> pdb=" O SEREC 65 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N ALAEC 70 " --> pdb=" O VALEC 66 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N GLNEC 86 " --> pdb=" O GLNEC 82 " (cutoff:3.500A) Processing helix chain 'EC' and resid 86 through 94 Processing helix chain 'EC' and resid 96 through 100 removed outlier: 3.826A pdb=" N VALEC 100 " --> pdb=" O ASNEC 97 " (cutoff:3.500A) Processing helix chain 'EC' and resid 147 through 152 removed outlier: 3.719A pdb=" N TRPEC 152 " --> pdb=" O ARGEC 148 " (cutoff:3.500A) Processing helix chain 'EC' and resid 174 through 218 Processing helix chain 'EC' and resid 258 through 262 removed outlier: 4.108A pdb=" N GLUEC 261 " --> pdb=" O ASNEC 258 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N TRPEC 262 " --> pdb=" O SEREC 259 " (cutoff:3.500A) No H-bonds generated for 'chain 'EC' and resid 258 through 262' Processing helix chain 'ED' and resid 37 through 60 Processing helix chain 'ED' and resid 90 through 102 removed outlier: 4.126A pdb=" N LEUED 94 " --> pdb=" O PROED 90 " (cutoff:3.500A) Processing helix chain 'ED' and resid 128 through 140 Processing helix chain 'EH' and resid 279 through 286 removed outlier: 3.858A pdb=" N HISEH 283 " --> pdb=" O ASPEH 279 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N GLUEH 286 " --> pdb=" O LEUEH 282 " (cutoff:3.500A) Processing helix chain 'EK' and resid 49 through 64 Processing helix chain 'EK' and resid 81 through 83 No H-bonds generated for 'chain 'EK' and resid 81 through 83' Processing helix chain 'EK' and resid 94 through 107 removed outlier: 4.180A pdb=" N LEUEK 98 " --> pdb=" O ALAEK 94 " (cutoff:3.500A) Processing helix chain 'EK' and resid 125 through 147 Processing helix chain 'EZ' and resid 66 through 70 removed outlier: 3.567A pdb=" N UNKEZ 69 " --> pdb=" O UNKEZ 66 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N UNKEZ 70 " --> pdb=" O UNKEZ 67 " (cutoff:3.500A) No H-bonds generated for 'chain 'EZ' and resid 66 through 70' Processing helix chain 'Ed' and resid 35 through 63 removed outlier: 4.540A pdb=" N SEREd 47 " --> pdb=" O GLUEd 43 " (cutoff:3.500A) Processing helix chain 'Ed' and resid 90 through 101 removed outlier: 4.317A pdb=" N LEUEd 94 " --> pdb=" O PROEd 90 " (cutoff:3.500A) Processing helix chain 'Ed' and resid 128 through 139 Processing helix chain 'FC' and resid 59 through 86 removed outlier: 4.115A pdb=" N GLNFC 69 " --> pdb=" O SERFC 65 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N ALAFC 70 " --> pdb=" O VALFC 66 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N GLNFC 86 " --> pdb=" O GLNFC 82 " (cutoff:3.500A) Processing helix chain 'FC' and resid 86 through 94 Processing helix chain 'FC' and resid 96 through 100 removed outlier: 3.735A pdb=" N VALFC 100 " --> pdb=" O ASNFC 97 " (cutoff:3.500A) Processing helix chain 'FC' and resid 147 through 152 removed outlier: 3.753A pdb=" N TRPFC 152 " --> pdb=" O ARGFC 148 " (cutoff:3.500A) Processing helix chain 'FC' and resid 174 through 218 Processing helix chain 'FC' and resid 258 through 262 removed outlier: 3.776A pdb=" N GLUFC 261 " --> pdb=" O ASNFC 258 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N TRPFC 262 " --> pdb=" O SERFC 259 " (cutoff:3.500A) No H-bonds generated for 'chain 'FC' and resid 258 through 262' Processing helix chain 'FD' and resid 37 through 60 Processing helix chain 'FD' and resid 64 through 68 removed outlier: 4.056A pdb=" N ASPFD 68 " --> pdb=" O PROFD 65 " (cutoff:3.500A) Processing helix chain 'FD' and resid 90 through 102 removed outlier: 3.803A pdb=" N LEUFD 94 " --> pdb=" O PROFD 90 " (cutoff:3.500A) Processing helix chain 'FD' and resid 128 through 140 Processing helix chain 'FH' and resid 280 through 285 Processing helix chain 'FK' and resid 49 through 64 Processing helix chain 'FK' and resid 80 through 84 Processing helix chain 'FK' and resid 94 through 107 removed outlier: 4.256A pdb=" N LEUFK 98 " --> pdb=" O ALAFK 94 " (cutoff:3.500A) Processing helix chain 'FK' and resid 125 through 147 Processing helix chain 'FZ' and resid 66 through 70 removed outlier: 3.677A pdb=" N UNKFZ 69 " --> pdb=" O UNKFZ 66 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N UNKFZ 70 " --> pdb=" O UNKFZ 67 " (cutoff:3.500A) No H-bonds generated for 'chain 'FZ' and resid 66 through 70' Processing helix chain 'Fd' and resid 35 through 63 removed outlier: 4.071A pdb=" N SERFd 47 " --> pdb=" O GLUFd 43 " (cutoff:3.500A) Processing helix chain 'Fd' and resid 90 through 103 removed outlier: 4.160A pdb=" N LEUFd 94 " --> pdb=" O PROFd 90 " (cutoff:3.500A) Processing helix chain 'Fd' and resid 128 through 139 Processing helix chain 'GC' and resid 59 through 86 removed outlier: 4.248A pdb=" N GLNGC 69 " --> pdb=" O SERGC 65 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N ALAGC 70 " --> pdb=" O VALGC 66 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLNGC 86 " --> pdb=" O GLNGC 82 " (cutoff:3.500A) Processing helix chain 'GC' and resid 86 through 94 Processing helix chain 'GC' and resid 147 through 152 removed outlier: 3.565A pdb=" N TRPGC 152 " --> pdb=" O ARGGC 148 " (cutoff:3.500A) Processing helix chain 'GC' and resid 174 through 218 Processing helix chain 'GC' and resid 258 through 262 removed outlier: 3.627A pdb=" N GLUGC 261 " --> pdb=" O ASNGC 258 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N TRPGC 262 " --> pdb=" O SERGC 259 " (cutoff:3.500A) No H-bonds generated for 'chain 'GC' and resid 258 through 262' Processing helix chain 'GD' and resid 37 through 60 Processing helix chain 'GD' and resid 91 through 102 Processing helix chain 'GD' and resid 128 through 140 Processing helix chain 'GK' and resid 49 through 64 Processing helix chain 'GK' and resid 94 through 107 removed outlier: 4.153A pdb=" N LEUGK 98 " --> pdb=" O ALAGK 94 " (cutoff:3.500A) Processing helix chain 'GK' and resid 125 through 147 Processing helix chain 'Gd' and resid 35 through 63 removed outlier: 4.313A pdb=" N SERGd 47 " --> pdb=" O GLUGd 43 " (cutoff:3.500A) Processing helix chain 'Gd' and resid 90 through 102 removed outlier: 4.180A pdb=" N LEUGd 94 " --> pdb=" O PROGd 90 " (cutoff:3.500A) Processing helix chain 'Gd' and resid 128 through 139 Processing helix chain 'HC' and resid 59 through 86 removed outlier: 4.187A pdb=" N GLNHC 69 " --> pdb=" O SERHC 65 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N ALAHC 70 " --> pdb=" O VALHC 66 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLNHC 86 " --> pdb=" O GLNHC 82 " (cutoff:3.500A) Processing helix chain 'HC' and resid 86 through 94 Processing helix chain 'HC' and resid 96 through 100 removed outlier: 3.785A pdb=" N VALHC 100 " --> pdb=" O ASNHC 97 " (cutoff:3.500A) Processing helix chain 'HC' and resid 147 through 152 removed outlier: 3.608A pdb=" N TRPHC 152 " --> pdb=" O ARGHC 148 " (cutoff:3.500A) Processing helix chain 'HC' and resid 174 through 218 Processing helix chain 'HC' and resid 258 through 262 removed outlier: 3.527A pdb=" N TRPHC 262 " --> pdb=" O SERHC 259 " (cutoff:3.500A) Processing helix chain 'HD' and resid 35 through 60 removed outlier: 4.196A pdb=" N LYSHD 40 " --> pdb=" O ASPHD 36 " (cutoff:3.500A) Processing helix chain 'HD' and resid 64 through 68 removed outlier: 4.085A pdb=" N ASPHD 68 " --> pdb=" O PROHD 65 " (cutoff:3.500A) Processing helix chain 'HD' and resid 91 through 102 Processing helix chain 'HD' and resid 128 through 140 Processing helix chain 'HK' and resid 49 through 63 Processing helix chain 'HK' and resid 94 through 107 removed outlier: 4.266A pdb=" N LEUHK 98 " --> pdb=" O ALAHK 94 " (cutoff:3.500A) Processing helix chain 'HK' and resid 125 through 147 Processing helix chain 'Hd' and resid 35 through 63 removed outlier: 4.256A pdb=" N SERHd 47 " --> pdb=" O GLUHd 43 " (cutoff:3.500A) Processing helix chain 'Hd' and resid 90 through 103 removed outlier: 4.183A pdb=" N LEUHd 94 " --> pdb=" O PROHd 90 " (cutoff:3.500A) Processing helix chain 'Hd' and resid 128 through 139 Processing helix chain 'IC' and resid 59 through 86 removed outlier: 4.197A pdb=" N GLNIC 69 " --> pdb=" O SERIC 65 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N ALAIC 70 " --> pdb=" O VALIC 66 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N GLNIC 86 " --> pdb=" O GLNIC 82 " (cutoff:3.500A) Processing helix chain 'IC' and resid 86 through 94 Processing helix chain 'IC' and resid 96 through 100 removed outlier: 3.643A pdb=" N LEUIC 99 " --> pdb=" O PHEIC 96 " (cutoff:3.500A) Processing helix chain 'IC' and resid 147 through 152 removed outlier: 3.645A pdb=" N TRPIC 152 " --> pdb=" O ARGIC 148 " (cutoff:3.500A) Processing helix chain 'IC' and resid 174 through 218 Processing helix chain 'IC' and resid 258 through 262 removed outlier: 3.576A pdb=" N TRPIC 262 " --> pdb=" O SERIC 259 " (cutoff:3.500A) Processing helix chain 'ID' and resid 37 through 60 Processing helix chain 'ID' and resid 64 through 68 removed outlier: 4.086A pdb=" N ASPID 68 " --> pdb=" O PROID 65 " (cutoff:3.500A) Processing helix chain 'ID' and resid 91 through 102 Processing helix chain 'ID' and resid 128 through 140 Processing helix chain 'IH' and resid 280 through 286 removed outlier: 4.113A pdb=" N GLUIH 286 " --> pdb=" O LEUIH 282 " (cutoff:3.500A) Processing helix chain 'IK' and resid 49 through 64 Processing helix chain 'IK' and resid 80 through 84 Processing helix chain 'IK' and resid 94 through 107 removed outlier: 4.114A pdb=" N LEUIK 98 " --> pdb=" O ALAIK 94 " (cutoff:3.500A) Processing helix chain 'IK' and resid 125 through 147 Processing helix chain 'Id' and resid 35 through 63 removed outlier: 4.296A pdb=" N SERId 47 " --> pdb=" O GLUId 43 " (cutoff:3.500A) Processing helix chain 'Id' and resid 90 through 102 removed outlier: 4.012A pdb=" N LEUId 94 " --> pdb=" O PROId 90 " (cutoff:3.500A) Processing helix chain 'Id' and resid 128 through 139 Processing helix chain 'JC' and resid 59 through 86 removed outlier: 4.097A pdb=" N GLNJC 69 " --> pdb=" O SERJC 65 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N ALAJC 70 " --> pdb=" O VALJC 66 " (cutoff:3.500A) Processing helix chain 'JC' and resid 86 through 94 Processing helix chain 'JC' and resid 96 through 100 removed outlier: 3.838A pdb=" N VALJC 100 " --> pdb=" O ASNJC 97 " (cutoff:3.500A) Processing helix chain 'JC' and resid 147 through 152 removed outlier: 3.648A pdb=" N TRPJC 152 " --> pdb=" O ARGJC 148 " (cutoff:3.500A) Processing helix chain 'JC' and resid 174 through 218 Processing helix chain 'JC' and resid 258 through 262 removed outlier: 3.505A pdb=" N TRPJC 262 " --> pdb=" O SERJC 259 " (cutoff:3.500A) Processing helix chain 'JD' and resid 37 through 60 Processing helix chain 'JD' and resid 91 through 102 Processing helix chain 'JD' and resid 128 through 140 Processing helix chain 'JH' and resid 280 through 286 removed outlier: 3.744A pdb=" N GLUJH 286 " --> pdb=" O LEUJH 282 " (cutoff:3.500A) Processing helix chain 'JK' and resid 49 through 64 Processing helix chain 'JK' and resid 80 through 84 Processing helix chain 'JK' and resid 94 through 107 removed outlier: 3.998A pdb=" N LEUJK 98 " --> pdb=" O ALAJK 94 " (cutoff:3.500A) Processing helix chain 'JK' and resid 125 through 147 Processing helix chain 'Jd' and resid 35 through 63 removed outlier: 3.886A pdb=" N SERJd 47 " --> pdb=" O GLUJd 43 " (cutoff:3.500A) Processing helix chain 'Jd' and resid 90 through 101 removed outlier: 4.232A pdb=" N LEUJd 94 " --> pdb=" O PROJd 90 " (cutoff:3.500A) Processing helix chain 'Jd' and resid 128 through 139 Processing helix chain 'KC' and resid 59 through 86 removed outlier: 4.252A pdb=" N GLNKC 69 " --> pdb=" O SERKC 65 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N ALAKC 70 " --> pdb=" O VALKC 66 " (cutoff:3.500A) Processing helix chain 'KC' and resid 86 through 94 Processing helix chain 'KC' and resid 96 through 100 removed outlier: 3.770A pdb=" N VALKC 100 " --> pdb=" O ASNKC 97 " (cutoff:3.500A) Processing helix chain 'KC' and resid 147 through 152 Processing helix chain 'KC' and resid 174 through 218 Processing helix chain 'KC' and resid 258 through 262 removed outlier: 3.700A pdb=" N TRPKC 262 " --> pdb=" O SERKC 259 " (cutoff:3.500A) Processing helix chain 'KD' and resid 37 through 60 Processing helix chain 'KD' and resid 91 through 102 Processing helix chain 'KD' and resid 128 through 140 Processing helix chain 'KH' and resid 280 through 285 Processing helix chain 'KK' and resid 49 through 64 Processing helix chain 'KK' and resid 94 through 107 removed outlier: 4.044A pdb=" N LEUKK 98 " --> pdb=" O ALAKK 94 " (cutoff:3.500A) Processing helix chain 'KK' and resid 125 through 147 Processing helix chain 'Kd' and resid 35 through 63 removed outlier: 4.205A pdb=" N SERKd 47 " --> pdb=" O GLUKd 43 " (cutoff:3.500A) Processing helix chain 'Kd' and resid 90 through 102 removed outlier: 4.220A pdb=" N LEUKd 94 " --> pdb=" O PROKd 90 " (cutoff:3.500A) Processing helix chain 'Kd' and resid 128 through 139 Processing helix chain 'LC' and resid 59 through 86 removed outlier: 4.183A pdb=" N GLNLC 69 " --> pdb=" O SERLC 65 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N ALALC 70 " --> pdb=" O VALLC 66 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N GLNLC 86 " --> pdb=" O GLNLC 82 " (cutoff:3.500A) Processing helix chain 'LC' and resid 86 through 94 Processing helix chain 'LC' and resid 96 through 100 removed outlier: 3.812A pdb=" N VALLC 100 " --> pdb=" O ASNLC 97 " (cutoff:3.500A) Processing helix chain 'LC' and resid 147 through 152 removed outlier: 3.810A pdb=" N TRPLC 152 " --> pdb=" O ARGLC 148 " (cutoff:3.500A) Processing helix chain 'LC' and resid 174 through 218 Processing helix chain 'LC' and resid 258 through 262 removed outlier: 3.661A pdb=" N GLULC 261 " --> pdb=" O ASNLC 258 " (cutoff:3.500A) Processing helix chain 'LD' and resid 35 through 60 removed outlier: 4.196A pdb=" N LYSLD 40 " --> pdb=" O ASPLD 36 " (cutoff:3.500A) Processing helix chain 'LD' and resid 90 through 102 removed outlier: 3.991A pdb=" N LEULD 94 " --> pdb=" O PROLD 90 " (cutoff:3.500A) Processing helix chain 'LD' and resid 128 through 140 Processing helix chain 'LK' and resid 49 through 64 Processing helix chain 'LK' and resid 80 through 84 Processing helix chain 'LK' and resid 94 through 107 removed outlier: 4.046A pdb=" N LEULK 98 " --> pdb=" O ALALK 94 " (cutoff:3.500A) Processing helix chain 'LK' and resid 125 through 147 Processing helix chain 'LZ' and resid 66 through 70 removed outlier: 4.238A pdb=" N UNKLZ 70 " --> pdb=" O UNKLZ 67 " (cutoff:3.500A) Processing helix chain 'Ld' and resid 35 through 63 removed outlier: 4.095A pdb=" N SERLd 47 " --> pdb=" O GLULd 43 " (cutoff:3.500A) Processing helix chain 'Ld' and resid 90 through 103 removed outlier: 4.343A pdb=" N LEULd 94 " --> pdb=" O PROLd 90 " (cutoff:3.500A) Processing helix chain 'Ld' and resid 128 through 139 Processing helix chain 'MC' and resid 59 through 86 removed outlier: 4.045A pdb=" N GLNMC 69 " --> pdb=" O SERMC 65 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N ALAMC 70 " --> pdb=" O VALMC 66 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N GLNMC 86 " --> pdb=" O GLNMC 82 " (cutoff:3.500A) Processing helix chain 'MC' and resid 86 through 94 Processing helix chain 'MC' and resid 96 through 100 removed outlier: 3.848A pdb=" N VALMC 100 " --> pdb=" O ASNMC 97 " (cutoff:3.500A) Processing helix chain 'MC' and resid 147 through 152 removed outlier: 3.689A pdb=" N TRPMC 152 " --> pdb=" O ARGMC 148 " (cutoff:3.500A) Processing helix chain 'MC' and resid 174 through 218 Processing helix chain 'MC' and resid 258 through 262 removed outlier: 3.558A pdb=" N GLUMC 261 " --> pdb=" O ASNMC 258 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N TRPMC 262 " --> pdb=" O SERMC 259 " (cutoff:3.500A) No H-bonds generated for 'chain 'MC' and resid 258 through 262' Processing helix chain 'MD' and resid 37 through 60 Processing helix chain 'MD' and resid 64 through 68 removed outlier: 3.961A pdb=" N ASPMD 68 " --> pdb=" O PROMD 65 " (cutoff:3.500A) Processing helix chain 'MD' and resid 91 through 102 Processing helix chain 'MD' and resid 128 through 140 Processing helix chain 'MH' and resid 280 through 285 Processing helix chain 'MK' and resid 49 through 63 Processing helix chain 'MK' and resid 81 through 83 No H-bonds generated for 'chain 'MK' and resid 81 through 83' Processing helix chain 'MK' and resid 94 through 107 removed outlier: 4.081A pdb=" N LEUMK 98 " --> pdb=" O ALAMK 94 " (cutoff:3.500A) Processing helix chain 'MK' and resid 125 through 147 Processing helix chain 'MZ' and resid 66 through 70 removed outlier: 4.124A pdb=" N UNKMZ 70 " --> pdb=" O UNKMZ 67 " (cutoff:3.500A) Processing helix chain 'Md' and resid 35 through 63 removed outlier: 4.055A pdb=" N SERMd 47 " --> pdb=" O GLUMd 43 " (cutoff:3.500A) Processing helix chain 'Md' and resid 90 through 102 removed outlier: 4.009A pdb=" N LEUMd 94 " --> pdb=" O PROMd 90 " (cutoff:3.500A) Processing helix chain 'Md' and resid 128 through 139 Processing helix chain 'N' and resid 101 through 112 Processing helix chain 'N' and resid 129 through 133 Processing helix chain 'N' and resid 141 through 144 Processing helix chain 'N' and resid 145 through 155 Processing helix chain 'N' and resid 174 through 196 Processing helix chain 'N' and resid 219 through 227 Processing helix chain 'O' and resid 101 through 112 Processing helix chain 'O' and resid 128 through 133 Processing helix chain 'O' and resid 141 through 143 No H-bonds generated for 'chain 'O' and resid 141 through 143' Processing helix chain 'O' and resid 144 through 155 removed outlier: 4.123A pdb=" N LEU O 148 " --> pdb=" O CYS O 144 " (cutoff:3.500A) Processing helix chain 'O' and resid 174 through 196 Processing helix chain 'O' and resid 219 through 227 Processing helix chain 'P' and resid 101 through 112 Processing helix chain 'P' and resid 129 through 133 Processing helix chain 'P' and resid 141 through 143 No H-bonds generated for 'chain 'P' and resid 141 through 143' Processing helix chain 'P' and resid 144 through 155 removed outlier: 3.841A pdb=" N LEU P 148 " --> pdb=" O CYS P 144 " (cutoff:3.500A) Processing helix chain 'P' and resid 174 through 196 Processing helix chain 'P' and resid 219 through 227 Processing helix chain 'Q' and resid 101 through 112 Processing helix chain 'Q' and resid 128 through 133 Processing helix chain 'Q' and resid 141 through 143 No H-bonds generated for 'chain 'Q' and resid 141 through 143' Processing helix chain 'Q' and resid 144 through 156 removed outlier: 4.228A pdb=" N LEU Q 148 " --> pdb=" O CYS Q 144 " (cutoff:3.500A) Processing helix chain 'Q' and resid 174 through 196 Processing helix chain 'Q' and resid 219 through 227 Processing helix chain 'R' and resid 101 through 112 Processing helix chain 'R' and resid 129 through 133 Processing helix chain 'R' and resid 141 through 143 No H-bonds generated for 'chain 'R' and resid 141 through 143' Processing helix chain 'R' and resid 144 through 156 removed outlier: 4.030A pdb=" N LEU R 148 " --> pdb=" O CYS R 144 " (cutoff:3.500A) Processing helix chain 'R' and resid 174 through 196 Processing helix chain 'R' and resid 219 through 227 Processing helix chain 'S' and resid 101 through 112 Processing helix chain 'S' and resid 129 through 133 Processing helix chain 'S' and resid 141 through 143 No H-bonds generated for 'chain 'S' and resid 141 through 143' Processing helix chain 'S' and resid 144 through 156 removed outlier: 4.057A pdb=" N LEU S 148 " --> pdb=" O CYS S 144 " (cutoff:3.500A) Processing helix chain 'S' and resid 174 through 196 Processing helix chain 'S' and resid 219 through 227 Processing helix chain 'T' and resid 101 through 112 Processing helix chain 'T' and resid 128 through 133 Processing helix chain 'T' and resid 141 through 143 No H-bonds generated for 'chain 'T' and resid 141 through 143' Processing helix chain 'T' and resid 144 through 156 removed outlier: 3.901A pdb=" N LEU T 148 " --> pdb=" O CYS T 144 " (cutoff:3.500A) Processing helix chain 'T' and resid 174 through 195 Processing helix chain 'T' and resid 219 through 227 Processing helix chain 'U' and resid 101 through 112 Processing helix chain 'U' and resid 129 through 133 Processing helix chain 'U' and resid 141 through 143 No H-bonds generated for 'chain 'U' and resid 141 through 143' Processing helix chain 'U' and resid 144 through 156 removed outlier: 4.182A pdb=" N LEU U 148 " --> pdb=" O CYS U 144 " (cutoff:3.500A) Processing helix chain 'U' and resid 174 through 196 Processing helix chain 'U' and resid 219 through 227 Processing helix chain 'V' and resid 101 through 112 Processing helix chain 'V' and resid 129 through 133 Processing helix chain 'V' and resid 141 through 144 Processing helix chain 'V' and resid 145 through 156 Processing helix chain 'V' and resid 174 through 196 Processing helix chain 'V' and resid 219 through 227 Processing helix chain 'W' and resid 101 through 112 Processing helix chain 'W' and resid 129 through 133 Processing helix chain 'W' and resid 141 through 143 No H-bonds generated for 'chain 'W' and resid 141 through 143' Processing helix chain 'W' and resid 144 through 156 removed outlier: 4.170A pdb=" N LEU W 148 " --> pdb=" O CYS W 144 " (cutoff:3.500A) Processing helix chain 'W' and resid 174 through 196 Processing helix chain 'W' and resid 219 through 227 Processing helix chain 'X' and resid 101 through 112 Processing helix chain 'X' and resid 128 through 133 Processing helix chain 'X' and resid 141 through 143 No H-bonds generated for 'chain 'X' and resid 141 through 143' Processing helix chain 'X' and resid 144 through 155 removed outlier: 4.165A pdb=" N LEU X 148 " --> pdb=" O CYS X 144 " (cutoff:3.500A) Processing helix chain 'X' and resid 174 through 195 Processing helix chain 'X' and resid 219 through 227 Processing helix chain 'Y' and resid 101 through 112 Processing helix chain 'Y' and resid 129 through 133 Processing helix chain 'Y' and resid 141 through 143 No H-bonds generated for 'chain 'Y' and resid 141 through 143' Processing helix chain 'Y' and resid 144 through 155 removed outlier: 4.084A pdb=" N LEU Y 148 " --> pdb=" O CYS Y 144 " (cutoff:3.500A) Processing helix chain 'Y' and resid 174 through 196 Processing helix chain 'Y' and resid 219 through 227 Processing helix chain 'Z' and resid 101 through 112 Processing helix chain 'Z' and resid 129 through 133 Processing helix chain 'Z' and resid 141 through 143 No H-bonds generated for 'chain 'Z' and resid 141 through 143' Processing helix chain 'Z' and resid 144 through 156 removed outlier: 4.222A pdb=" N LEU Z 148 " --> pdb=" O CYS Z 144 " (cutoff:3.500A) Processing helix chain 'Z' and resid 174 through 196 Processing helix chain 'Z' and resid 219 through 227 Processing sheet with id=AA1, first strand: chain 'AV' and resid 48 through 55 removed outlier: 6.894A pdb=" N UNKAV 49 " --> pdb=" O UNKAV 138 " (cutoff:3.500A) removed outlier: 8.942A pdb=" N UNKAV 140 " --> pdb=" O UNKAV 49 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N UNKAV 51 " --> pdb=" O UNKAV 140 " (cutoff:3.500A) removed outlier: 7.555A pdb=" N UNKAV 142 " --> pdb=" O UNKAV 51 " (cutoff:3.500A) removed outlier: 6.277A pdb=" N UNKAV 53 " --> pdb=" O UNKAV 142 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA1 Processing sheet with id=AA2, first strand: chain 'AV' and resid 65 through 67 Processing sheet with id=AA3, first strand: chain 'AV' and resid 71 through 74 Processing sheet with id=AA4, first strand: chain 'BV' and resid 47 through 55 removed outlier: 6.357A pdb=" N UNKBV 47 " --> pdb=" O UNKBV 135 " (cutoff:3.500A) removed outlier: 6.729A pdb=" N UNKBV 137 " --> pdb=" O UNKBV 47 " (cutoff:3.500A) removed outlier: 7.451A pdb=" N UNKBV 49 " --> pdb=" O UNKBV 137 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N UNKBV 139 " --> pdb=" O UNKBV 49 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N UNKBV 51 " --> pdb=" O UNKBV 139 " (cutoff:3.500A) removed outlier: 5.770A pdb=" N UNKBV 141 " --> pdb=" O UNKBV 51 " (cutoff:3.500A) removed outlier: 6.232A pdb=" N UNKBV 53 " --> pdb=" O UNKBV 141 " (cutoff:3.500A) removed outlier: 5.421A pdb=" N UNKBV 143 " --> pdb=" O UNKBV 53 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N UNKBV 55 " --> pdb=" O UNKBV 143 " (cutoff:3.500A) removed outlier: 6.824A pdb=" N UNKBV 73 " --> pdb=" O UNKBV 139 " (cutoff:3.500A) removed outlier: 7.851A pdb=" N UNKBV 141 " --> pdb=" O UNKBV 73 " (cutoff:3.500A) removed outlier: 6.709A pdb=" N UNKBV 75 " --> pdb=" O UNKBV 141 " (cutoff:3.500A) removed outlier: 6.510A pdb=" N UNKBV 143 " --> pdb=" O UNKBV 75 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'BV' and resid 66 through 67 removed outlier: 7.665A pdb=" N UNKBV 113 " --> pdb=" O UNKBV 87 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N UNKBV 87 " --> pdb=" O UNKBV 113 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'CV' and resid 48 through 55 removed outlier: 6.298A pdb=" N UNKCV 49 " --> pdb=" O UNKCV 136 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N UNKCV 138 " --> pdb=" O UNKCV 49 " (cutoff:3.500A) removed outlier: 9.122A pdb=" N UNKCV 71 " --> pdb=" O UNKCV 135 " (cutoff:3.500A) removed outlier: 5.711A pdb=" N UNKCV 137 " --> pdb=" O UNKCV 71 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'CV' and resid 64 through 67 removed outlier: 6.182A pdb=" N UNKCV 113 " --> pdb=" O UNKCV 87 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N UNKCV 87 " --> pdb=" O UNKCV 113 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'DV' and resid 47 through 54 removed outlier: 5.749A pdb=" N UNKDV 47 " --> pdb=" O UNKDV 134 " (cutoff:3.500A) removed outlier: 4.957A pdb=" N UNKDV 136 " --> pdb=" O UNKDV 47 " (cutoff:3.500A) removed outlier: 6.527A pdb=" N UNKDV 49 " --> pdb=" O UNKDV 136 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N UNKDV 138 " --> pdb=" O UNKDV 49 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'DV' and resid 63 through 67 removed outlier: 4.086A pdb=" N UNKDV 63 " --> pdb=" O UNKDV 125 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N UNKDV 113 " --> pdb=" O UNKDV 87 " (cutoff:3.500A) removed outlier: 4.645A pdb=" N UNKDV 87 " --> pdb=" O UNKDV 113 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'EV' and resid 47 through 54 removed outlier: 7.276A pdb=" N UNKEV 51 " --> pdb=" O UNKEV 137 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N UNKEV 139 " --> pdb=" O UNKEV 51 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N UNKEV 53 " --> pdb=" O UNKEV 139 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N UNKEV 141 " --> pdb=" O UNKEV 53 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'EV' and resid 64 through 67 removed outlier: 3.849A pdb=" N UNKEV 113 " --> pdb=" O UNKEV 87 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'EV' and resid 71 through 75 Processing sheet with id=AB4, first strand: chain 'FV' and resid 48 through 54 removed outlier: 6.376A pdb=" N UNKFV 49 " --> pdb=" O UNKFV 136 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N UNKFV 138 " --> pdb=" O UNKFV 49 " (cutoff:3.500A) removed outlier: 7.644A pdb=" N UNKFV 71 " --> pdb=" O UNKFV 137 " (cutoff:3.500A) removed outlier: 8.912A pdb=" N UNKFV 139 " --> pdb=" O UNKFV 71 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N UNKFV 73 " --> pdb=" O UNKFV 139 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N UNKFV 141 " --> pdb=" O UNKFV 73 " (cutoff:3.500A) removed outlier: 6.474A pdb=" N UNKFV 75 " --> pdb=" O UNKFV 141 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'FV' and resid 63 through 67 removed outlier: 6.608A pdb=" N UNKFV 63 " --> pdb=" O UNKFV 127 " (cutoff:3.500A) removed outlier: 7.761A pdb=" N UNKFV 129 " --> pdb=" O UNKFV 63 " (cutoff:3.500A) removed outlier: 6.350A pdb=" N UNKFV 65 " --> pdb=" O UNKFV 129 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'FV' and resid 83 through 87 Processing sheet with id=AB7, first strand: chain 'GV' and resid 48 through 55 removed outlier: 6.593A pdb=" N UNKGV 49 " --> pdb=" O UNKGV 136 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N UNKGV 138 " --> pdb=" O UNKGV 49 " (cutoff:3.500A) removed outlier: 9.812A pdb=" N UNKGV 71 " --> pdb=" O UNKGV 135 " (cutoff:3.500A) removed outlier: 5.350A pdb=" N UNKGV 137 " --> pdb=" O UNKGV 71 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'GV' and resid 63 through 67 removed outlier: 6.150A pdb=" N UNKGV 63 " --> pdb=" O UNKGV 127 " (cutoff:3.500A) removed outlier: 7.056A pdb=" N UNKGV 129 " --> pdb=" O UNKGV 63 " (cutoff:3.500A) removed outlier: 6.240A pdb=" N UNKGV 65 " --> pdb=" O UNKGV 129 " (cutoff:3.500A) removed outlier: 7.914A pdb=" N UNKGV 113 " --> pdb=" O UNKGV 86 " (cutoff:3.500A) removed outlier: 6.038A pdb=" N UNKGV 86 " --> pdb=" O UNKGV 113 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N UNKGV 115 " --> pdb=" O UNKGV 84 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N UNKGV 84 " --> pdb=" O UNKGV 115 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N UNKGV 117 " --> pdb=" O UNKGV 82 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'HV' and resid 48 through 54 removed outlier: 6.485A pdb=" N UNKHV 49 " --> pdb=" O UNKHV 136 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N UNKHV 138 " --> pdb=" O UNKHV 49 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'HV' and resid 63 through 67 removed outlier: 4.300A pdb=" N UNKHV 63 " --> pdb=" O UNKHV 125 " (cutoff:3.500A) removed outlier: 7.418A pdb=" N UNKHV 113 " --> pdb=" O UNKHV 86 " (cutoff:3.500A) removed outlier: 5.438A pdb=" N UNKHV 86 " --> pdb=" O UNKHV 113 " (cutoff:3.500A) removed outlier: 6.668A pdb=" N UNKHV 115 " --> pdb=" O UNKHV 84 " (cutoff:3.500A) removed outlier: 4.655A pdb=" N UNKHV 84 " --> pdb=" O UNKHV 115 " (cutoff:3.500A) removed outlier: 6.559A pdb=" N UNKHV 117 " --> pdb=" O UNKHV 82 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'IV' and resid 47 through 54 removed outlier: 6.212A pdb=" N UNKIV 47 " --> pdb=" O UNKIV 134 " (cutoff:3.500A) removed outlier: 5.303A pdb=" N UNKIV 136 " --> pdb=" O UNKIV 47 " (cutoff:3.500A) removed outlier: 6.537A pdb=" N UNKIV 49 " --> pdb=" O UNKIV 136 " (cutoff:3.500A) removed outlier: 4.144A pdb=" N UNKIV 138 " --> pdb=" O UNKIV 49 " (cutoff:3.500A) removed outlier: 7.463A pdb=" N UNKIV 71 " --> pdb=" O UNKIV 137 " (cutoff:3.500A) removed outlier: 8.775A pdb=" N UNKIV 139 " --> pdb=" O UNKIV 71 " (cutoff:3.500A) removed outlier: 6.481A pdb=" N UNKIV 73 " --> pdb=" O UNKIV 139 " (cutoff:3.500A) removed outlier: 7.071A pdb=" N UNKIV 141 " --> pdb=" O UNKIV 73 " (cutoff:3.500A) removed outlier: 7.254A pdb=" N UNKIV 75 " --> pdb=" O UNKIV 141 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'IV' and resid 63 through 67 removed outlier: 3.970A pdb=" N UNKIV 63 " --> pdb=" O UNKIV 125 " (cutoff:3.500A) removed outlier: 6.641A pdb=" N UNKIV 113 " --> pdb=" O UNKIV 87 " (cutoff:3.500A) removed outlier: 4.731A pdb=" N UNKIV 87 " --> pdb=" O UNKIV 113 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'JV' and resid 48 through 54 removed outlier: 6.593A pdb=" N UNKJV 49 " --> pdb=" O UNKJV 136 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N UNKJV 138 " --> pdb=" O UNKJV 49 " (cutoff:3.500A) removed outlier: 6.164A pdb=" N UNKJV 73 " --> pdb=" O UNKJV 139 " (cutoff:3.500A) removed outlier: 8.146A pdb=" N UNKJV 141 " --> pdb=" O UNKJV 73 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'JV' and resid 124 through 129 removed outlier: 6.264A pdb=" N UNKJV 113 " --> pdb=" O UNKJV 87 " (cutoff:3.500A) removed outlier: 4.792A pdb=" N UNKJV 87 " --> pdb=" O UNKJV 113 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'KV' and resid 48 through 54 removed outlier: 6.742A pdb=" N UNKKV 49 " --> pdb=" O UNKKV 138 " (cutoff:3.500A) removed outlier: 9.185A pdb=" N UNKKV 140 " --> pdb=" O UNKKV 49 " (cutoff:3.500A) removed outlier: 6.945A pdb=" N UNKKV 51 " --> pdb=" O UNKKV 140 " (cutoff:3.500A) removed outlier: 7.852A pdb=" N UNKKV 142 " --> pdb=" O UNKKV 51 " (cutoff:3.500A) removed outlier: 6.099A pdb=" N UNKKV 53 " --> pdb=" O UNKKV 142 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC6 Processing sheet with id=AC7, first strand: chain 'KV' and resid 64 through 67 removed outlier: 5.682A pdb=" N UNKKV 113 " --> pdb=" O UNKKV 87 " (cutoff:3.500A) removed outlier: 4.263A pdb=" N UNKKV 87 " --> pdb=" O UNKKV 113 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'KV' and resid 71 through 75 Processing sheet with id=AC9, first strand: chain 'LV' and resid 48 through 54 removed outlier: 5.934A pdb=" N UNKLV 49 " --> pdb=" O UNKLV 136 " (cutoff:3.500A) removed outlier: 10.570A pdb=" N UNKLV 71 " --> pdb=" O UNKLV 135 " (cutoff:3.500A) removed outlier: 7.328A pdb=" N UNKLV 137 " --> pdb=" O UNKLV 71 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N UNKLV 73 " --> pdb=" O UNKLV 137 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N UNKLV 139 " --> pdb=" O UNKLV 73 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'LV' and resid 63 through 67 removed outlier: 6.560A pdb=" N UNKLV 63 " --> pdb=" O UNKLV 127 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N UNKLV 129 " --> pdb=" O UNKLV 63 " (cutoff:3.500A) removed outlier: 6.210A pdb=" N UNKLV 65 " --> pdb=" O UNKLV 129 " (cutoff:3.500A) removed outlier: 7.264A pdb=" N UNKLV 113 " --> pdb=" O UNKLV 87 " (cutoff:3.500A) removed outlier: 4.612A pdb=" N UNKLV 87 " --> pdb=" O UNKLV 113 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'MV' and resid 48 through 55 removed outlier: 6.410A pdb=" N UNKMV 49 " --> pdb=" O UNKMV 136 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N UNKMV 138 " --> pdb=" O UNKMV 49 " (cutoff:3.500A) removed outlier: 8.461A pdb=" N UNKMV 71 " --> pdb=" O UNKMV 135 " (cutoff:3.500A) removed outlier: 5.120A pdb=" N UNKMV 137 " --> pdb=" O UNKMV 71 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'MV' and resid 63 through 67 removed outlier: 5.694A pdb=" N UNKMV 63 " --> pdb=" O UNKMV 127 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N UNKMV 129 " --> pdb=" O UNKMV 63 " (cutoff:3.500A) removed outlier: 6.459A pdb=" N UNKMV 65 " --> pdb=" O UNKMV 129 " (cutoff:3.500A) removed outlier: 7.726A pdb=" N UNKMV 113 " --> pdb=" O UNKMV 86 " (cutoff:3.500A) removed outlier: 5.636A pdb=" N UNKMV 86 " --> pdb=" O UNKMV 113 " (cutoff:3.500A) removed outlier: 6.444A pdb=" N UNKMV 115 " --> pdb=" O UNKMV 84 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N UNKMV 84 " --> pdb=" O UNKMV 115 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N UNKMV 117 " --> pdb=" O UNKMV 82 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'NV' and resid 47 through 54 removed outlier: 6.351A pdb=" N UNKNV 47 " --> pdb=" O UNKNV 134 " (cutoff:3.500A) removed outlier: 5.381A pdb=" N UNKNV 136 " --> pdb=" O UNKNV 47 " (cutoff:3.500A) removed outlier: 6.334A pdb=" N UNKNV 49 " --> pdb=" O UNKNV 136 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N UNKNV 138 " --> pdb=" O UNKNV 49 " (cutoff:3.500A) removed outlier: 6.524A pdb=" N UNKNV 73 " --> pdb=" O UNKNV 139 " (cutoff:3.500A) removed outlier: 7.429A pdb=" N UNKNV 141 " --> pdb=" O UNKNV 73 " (cutoff:3.500A) removed outlier: 6.842A pdb=" N UNKNV 75 " --> pdb=" O UNKNV 141 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'NV' and resid 64 through 67 removed outlier: 5.126A pdb=" N UNKNV 113 " --> pdb=" O UNKNV 87 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N UNKNV 87 " --> pdb=" O UNKNV 113 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'OV' and resid 48 through 54 removed outlier: 6.104A pdb=" N UNKOV 49 " --> pdb=" O UNKOV 136 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N UNKOV 138 " --> pdb=" O UNKOV 49 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N UNKOV 73 " --> pdb=" O UNKOV 137 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N UNKOV 139 " --> pdb=" O UNKOV 73 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'OV' and resid 63 through 67 removed outlier: 6.012A pdb=" N UNKOV 63 " --> pdb=" O UNKOV 127 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N UNKOV 129 " --> pdb=" O UNKOV 63 " (cutoff:3.500A) removed outlier: 5.983A pdb=" N UNKOV 65 " --> pdb=" O UNKOV 129 " (cutoff:3.500A) removed outlier: 5.531A pdb=" N UNKOV 113 " --> pdb=" O UNKOV 87 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'PV' and resid 48 through 54 removed outlier: 6.411A pdb=" N UNKPV 49 " --> pdb=" O UNKPV 136 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N UNKPV 138 " --> pdb=" O UNKPV 49 " (cutoff:3.500A) removed outlier: 10.100A pdb=" N UNKPV 71 " --> pdb=" O UNKPV 135 " (cutoff:3.500A) removed outlier: 5.503A pdb=" N UNKPV 137 " --> pdb=" O UNKPV 71 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'PV' and resid 63 through 67 removed outlier: 6.220A pdb=" N UNKPV 63 " --> pdb=" O UNKPV 127 " (cutoff:3.500A) removed outlier: 6.817A pdb=" N UNKPV 129 " --> pdb=" O UNKPV 63 " (cutoff:3.500A) removed outlier: 6.005A pdb=" N UNKPV 65 " --> pdb=" O UNKPV 129 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'QV' and resid 48 through 54 removed outlier: 6.335A pdb=" N UNKQV 49 " --> pdb=" O UNKQV 136 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N UNKQV 138 " --> pdb=" O UNKQV 49 " (cutoff:3.500A) removed outlier: 9.145A pdb=" N UNKQV 71 " --> pdb=" O UNKQV 135 " (cutoff:3.500A) removed outlier: 5.854A pdb=" N UNKQV 137 " --> pdb=" O UNKQV 71 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'QV' and resid 63 through 67 removed outlier: 6.166A pdb=" N UNKQV 63 " --> pdb=" O UNKQV 127 " (cutoff:3.500A) removed outlier: 7.201A pdb=" N UNKQV 129 " --> pdb=" O UNKQV 63 " (cutoff:3.500A) removed outlier: 6.111A pdb=" N UNKQV 65 " --> pdb=" O UNKQV 129 " (cutoff:3.500A) removed outlier: 6.049A pdb=" N UNKQV 113 " --> pdb=" O UNKQV 87 " (cutoff:3.500A) removed outlier: 4.506A pdb=" N UNKQV 87 " --> pdb=" O UNKQV 113 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'RV' and resid 48 through 54 removed outlier: 6.202A pdb=" N UNKRV 49 " --> pdb=" O UNKRV 136 " (cutoff:3.500A) removed outlier: 7.518A pdb=" N UNKRV 71 " --> pdb=" O UNKRV 137 " (cutoff:3.500A) removed outlier: 9.144A pdb=" N UNKRV 139 " --> pdb=" O UNKRV 71 " (cutoff:3.500A) removed outlier: 6.708A pdb=" N UNKRV 73 " --> pdb=" O UNKRV 139 " (cutoff:3.500A) removed outlier: 7.473A pdb=" N UNKRV 141 " --> pdb=" O UNKRV 73 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N UNKRV 75 " --> pdb=" O UNKRV 141 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'RV' and resid 63 through 67 removed outlier: 5.965A pdb=" N UNKRV 63 " --> pdb=" O UNKRV 127 " (cutoff:3.500A) removed outlier: 6.888A pdb=" N UNKRV 129 " --> pdb=" O UNKRV 63 " (cutoff:3.500A) removed outlier: 6.047A pdb=" N UNKRV 65 " --> pdb=" O UNKRV 129 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N UNKRV 113 " --> pdb=" O UNKRV 87 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N UNKRV 87 " --> pdb=" O UNKRV 113 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'AC' and resid 105 through 106 Processing sheet with id=AE6, first strand: chain 'BC' and resid 225 through 231 removed outlier: 6.657A pdb=" N TYRBC 225 " --> pdb=" O THRBC 250 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'BC' and resid 225 through 231 removed outlier: 6.657A pdb=" N TYRBC 225 " --> pdb=" O THRBC 250 " (cutoff:3.500A) removed outlier: 6.682A pdb=" N ARGAC 130 " --> pdb=" O ARGAC 114 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N ARGAC 114 " --> pdb=" O ARGAC 130 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N TYRAC 132 " --> pdb=" O GLUAC 112 " (cutoff:3.500A) removed outlier: 6.915A pdb=" N GLUAC 112 " --> pdb=" O TYRAC 132 " (cutoff:3.500A) removed outlier: 6.765A pdb=" N VALAC 134 " --> pdb=" O LEUAC 110 " (cutoff:3.500A) removed outlier: 6.544A pdb=" N LEUAC 110 " --> pdb=" O VALAC 134 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N THRAC 116 " --> pdb=" O SERBH 328 " (cutoff:3.500A) removed outlier: 6.434A pdb=" N SERBH 328 " --> pdb=" O THRAC 116 " (cutoff:3.500A) removed outlier: 4.768A pdb=" N ASNAC 118 " --> pdb=" O LEUBH 326 " (cutoff:3.500A) removed outlier: 8.304A pdb=" N LEUBH 326 " --> pdb=" O ASNAC 118 " (cutoff:3.500A) removed outlier: 6.523A pdb=" N GLUBH 339 " --> pdb=" O LEUBH 326 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N SERBH 328 " --> pdb=" O ALABH 337 " (cutoff:3.500A) removed outlier: 6.517A pdb=" N ALABH 337 " --> pdb=" O SERBH 328 " (cutoff:3.500A) removed outlier: 5.969A pdb=" N ALABH 303 " --> pdb=" O VALBH 298 " (cutoff:3.500A) removed outlier: 5.761A pdb=" N VALBH 298 " --> pdb=" O ALABH 303 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N ALABH 305 " --> pdb=" O LEUBH 296 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N VALBH 297 " --> pdb=" O GLUBH 360 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'AC' and resid 225 through 231 removed outlier: 6.522A pdb=" N TYRAC 225 " --> pdb=" O THRAC 250 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'AC' and resid 225 through 231 removed outlier: 6.522A pdb=" N TYRAC 225 " --> pdb=" O THRAC 250 " (cutoff:3.500A) removed outlier: 6.711A pdb=" N ILEMC 125 " --> pdb=" O LEUMC 119 " (cutoff:3.500A) removed outlier: 6.685A pdb=" N LEUMC 119 " --> pdb=" O ILEMC 125 " (cutoff:3.500A) removed outlier: 6.699A pdb=" N ILEMC 127 " --> pdb=" O LEUMC 117 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N LEUMC 117 " --> pdb=" O ILEMC 127 " (cutoff:3.500A) removed outlier: 7.015A pdb=" N ASPMC 129 " --> pdb=" O ASNMC 115 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N THRMC 116 " --> pdb=" O SERAH 328 " (cutoff:3.500A) removed outlier: 6.502A pdb=" N SERAH 328 " --> pdb=" O THRMC 116 " (cutoff:3.500A) removed outlier: 4.271A pdb=" N ALAAH 305 " --> pdb=" O LEUAH 296 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'AD' and resid 82 through 90 removed outlier: 5.465A pdb=" N VALAD 85 " --> pdb=" O LYSAD 124 " (cutoff:3.500A) removed outlier: 4.866A pdb=" N LYSAD 124 " --> pdb=" O VALAD 85 " (cutoff:3.500A) removed outlier: 7.138A pdb=" N TRPAD 87 " --> pdb=" O SERAD 122 " (cutoff:3.500A) removed outlier: 4.875A pdb=" N SERAD 122 " --> pdb=" O TRPAD 87 " (cutoff:3.500A) removed outlier: 7.569A pdb=" N GLYAD 89 " --> pdb=" O SERAD 120 " (cutoff:3.500A) removed outlier: 5.295A pdb=" N SERAD 120 " --> pdb=" O GLYAD 89 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'AD' and resid 105 through 109 Processing sheet with id=AF3, first strand: chain 'AH' and resid 319 through 320 Processing sheet with id=AF4, first strand: chain 'AK' and resid 66 through 70 removed outlier: 4.582A pdb=" N ARGAK 185 " --> pdb=" O ALAAK 113 " (cutoff:3.500A) removed outlier: 5.641A pdb=" N ALAAK 113 " --> pdb=" O ARGAK 185 " (cutoff:3.500A) removed outlier: 6.606A pdb=" N ILEAK 114 " --> pdb=" O PHEAK 155 " (cutoff:3.500A) removed outlier: 7.737A pdb=" N GLNAK 157 " --> pdb=" O ILEAK 114 " (cutoff:3.500A) removed outlier: 6.243A pdb=" N VALAK 116 " --> pdb=" O GLNAK 157 " (cutoff:3.500A) removed outlier: 8.022A pdb=" N LEUAK 159 " --> pdb=" O VALAK 116 " (cutoff:3.500A) removed outlier: 6.431A pdb=" N SERAK 118 " --> pdb=" O LEUAK 159 " (cutoff:3.500A) removed outlier: 6.832A pdb=" N VALAd 85 " --> pdb=" O LYSAd 124 " (cutoff:3.500A) removed outlier: 5.230A pdb=" N LYSAd 124 " --> pdb=" O VALAd 85 " (cutoff:3.500A) removed outlier: 7.596A pdb=" N TRPAd 87 " --> pdb=" O SERAd 122 " (cutoff:3.500A) removed outlier: 5.175A pdb=" N SERAd 122 " --> pdb=" O TRPAd 87 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'AX' and resid 17 through 18 Processing sheet with id=AF6, first strand: chain 'AX' and resid 41 through 43 removed outlier: 7.203A pdb=" N UNKAX 41 " --> pdb=" O UNKAX 61 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N UNKAX 56 " --> pdb=" O UNKAX 73 " (cutoff:3.500A) removed outlier: 5.328A pdb=" N UNKAX 75 " --> pdb=" O UNKAX 56 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N UNKAX 58 " --> pdb=" O UNKAX 75 " (cutoff:3.500A) removed outlier: 5.818A pdb=" N UNKAX 77 " --> pdb=" O UNKAX 58 " (cutoff:3.500A) removed outlier: 6.320A pdb=" N UNKAX 60 " --> pdb=" O UNKAX 77 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N UNKAX 93 " --> pdb=" O UNKAX 110 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N UNKAX 112 " --> pdb=" O UNKAX 93 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N UNKAX 95 " --> pdb=" O UNKAX 112 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N UNKAX 111 " --> pdb=" O UNKAX 132 " (cutoff:3.500A) removed outlier: 6.462A pdb=" N UNKAX 129 " --> pdb=" O UNKAX 149 " (cutoff:3.500A) removed outlier: 7.352A pdb=" N UNKAX 151 " --> pdb=" O UNKAX 129 " (cutoff:3.500A) removed outlier: 6.416A pdb=" N UNKAX 131 " --> pdb=" O UNKAX 151 " (cutoff:3.500A) removed outlier: 7.049A pdb=" N UNKAX 165 " --> pdb=" O UNKAX 182 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'AX' and resid 46 through 48 removed outlier: 6.994A pdb=" N UNKAX 47 " --> pdb=" O UNKAX 67 " (cutoff:3.500A) removed outlier: 6.197A pdb=" N UNKAX 64 " --> pdb=" O UNKAX 82 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF7 Processing sheet with id=AF8, first strand: chain 'AX' and resid 99 through 102 removed outlier: 6.798A pdb=" N UNKAX 119 " --> pdb=" O UNKAX 140 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N UNKAX 141 " --> pdb=" O UNKAX 159 " (cutoff:3.500A) removed outlier: 6.417A pdb=" N UNKAX 177 " --> pdb=" O UNKAX 195 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'AY' and resid 2 through 4 Processing sheet with id=AG1, first strand: chain 'AY' and resid 34 through 36 removed outlier: 3.953A pdb=" N UNKAY 42 " --> pdb=" O UNKAY 34 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N UNKAY 40 " --> pdb=" O UNKAY 36 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'AZ' and resid 8 through 11 removed outlier: 6.771A pdb=" N UNKAZ 18 " --> pdb=" O UNKAZ 9 " (cutoff:3.500A) removed outlier: 5.959A pdb=" N UNKAZ 11 " --> pdb=" O UNKAZ 16 " (cutoff:3.500A) removed outlier: 7.526A pdb=" N UNKAZ 16 " --> pdb=" O UNKAZ 11 " (cutoff:3.500A) removed outlier: 5.640A pdb=" N UNKAZ 26 " --> pdb=" O UNKAZ 17 " (cutoff:3.500A) removed outlier: 6.694A pdb=" N UNKAZ 19 " --> pdb=" O UNKAZ 24 " (cutoff:3.500A) removed outlier: 5.948A pdb=" N UNKAZ 24 " --> pdb=" O UNKAZ 19 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'Ad' and resid 105 through 109 removed outlier: 6.083A pdb=" N ARGAd 105 " --> pdb=" O VALAd 154 " (cutoff:3.500A) removed outlier: 7.475A pdb=" N LEUAd 156 " --> pdb=" O ARGAd 105 " (cutoff:3.500A) removed outlier: 6.203A pdb=" N ARGAd 107 " --> pdb=" O LEUAd 156 " (cutoff:3.500A) removed outlier: 7.927A pdb=" N TYRAd 158 " --> pdb=" O ARGAd 107 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N LEUAd 109 " --> pdb=" O TYRAd 158 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N VALAd 153 " --> pdb=" O TYRAd 148 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'BC' and resid 105 through 106 Processing sheet with id=AG5, first strand: chain 'CC' and resid 225 through 231 removed outlier: 6.606A pdb=" N TYRCC 225 " --> pdb=" O THRCC 250 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'CC' and resid 225 through 231 removed outlier: 6.606A pdb=" N TYRCC 225 " --> pdb=" O THRCC 250 " (cutoff:3.500A) removed outlier: 6.591A pdb=" N ILEBC 125 " --> pdb=" O LEUBC 119 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N LEUBC 119 " --> pdb=" O ILEBC 125 " (cutoff:3.500A) removed outlier: 6.643A pdb=" N ILEBC 127 " --> pdb=" O LEUBC 117 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N LEUBC 117 " --> pdb=" O ILEBC 127 " (cutoff:3.500A) removed outlier: 6.907A pdb=" N ASPBC 129 " --> pdb=" O ASNBC 115 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N THRBC 116 " --> pdb=" O SERCH 328 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N SERCH 328 " --> pdb=" O THRBC 116 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'BD' and resid 82 through 87 removed outlier: 5.239A pdb=" N VALBD 85 " --> pdb=" O LYSBD 124 " (cutoff:3.500A) removed outlier: 4.734A pdb=" N LYSBD 124 " --> pdb=" O VALBD 85 " (cutoff:3.500A) removed outlier: 7.313A pdb=" N TRPBD 87 " --> pdb=" O SERBD 122 " (cutoff:3.500A) removed outlier: 4.805A pdb=" N SERBD 122 " --> pdb=" O TRPBD 87 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'BD' and resid 105 through 109 removed outlier: 5.953A pdb=" N ARGBD 105 " --> pdb=" O VALBD 154 " (cutoff:3.500A) removed outlier: 7.699A pdb=" N LEUBD 156 " --> pdb=" O ARGBD 105 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N ARGBD 107 " --> pdb=" O LEUBD 156 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'BK' and resid 66 through 70 removed outlier: 4.430A pdb=" N ARGBK 185 " --> pdb=" O ALABK 113 " (cutoff:3.500A) removed outlier: 5.702A pdb=" N ALABK 113 " --> pdb=" O ARGBK 185 " (cutoff:3.500A) removed outlier: 6.259A pdb=" N ILEBK 112 " --> pdb=" O ILEBK 153 " (cutoff:3.500A) removed outlier: 7.457A pdb=" N PHEBK 155 " --> pdb=" O ILEBK 112 " (cutoff:3.500A) removed outlier: 6.182A pdb=" N ILEBK 114 " --> pdb=" O PHEBK 155 " (cutoff:3.500A) removed outlier: 7.861A pdb=" N GLNBK 157 " --> pdb=" O ILEBK 114 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N VALBK 116 " --> pdb=" O GLNBK 157 " (cutoff:3.500A) removed outlier: 8.101A pdb=" N LEUBK 159 " --> pdb=" O VALBK 116 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N SERBK 118 " --> pdb=" O LEUBK 159 " (cutoff:3.500A) removed outlier: 6.865A pdb=" N VALBd 85 " --> pdb=" O LYSBd 124 " (cutoff:3.500A) removed outlier: 5.174A pdb=" N LYSBd 124 " --> pdb=" O VALBd 85 " (cutoff:3.500A) removed outlier: 7.615A pdb=" N TRPBd 87 " --> pdb=" O SERBd 122 " (cutoff:3.500A) removed outlier: 5.242A pdb=" N SERBd 122 " --> pdb=" O TRPBd 87 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'BX' and resid 17 through 18 Processing sheet with id=AH2, first strand: chain 'BX' and resid 46 through 48 removed outlier: 6.933A pdb=" N UNKBX 47 " --> pdb=" O UNKBX 67 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N UNKBX 64 " --> pdb=" O UNKBX 82 " (cutoff:3.500A) No H-bonds generated for sheet with id=AH2 Processing sheet with id=AH3, first strand: chain 'BX' and resid 56 through 60 removed outlier: 6.832A pdb=" N UNKBX 56 " --> pdb=" O UNKBX 73 " (cutoff:3.500A) removed outlier: 5.352A pdb=" N UNKBX 75 " --> pdb=" O UNKBX 56 " (cutoff:3.500A) removed outlier: 6.601A pdb=" N UNKBX 58 " --> pdb=" O UNKBX 75 " (cutoff:3.500A) removed outlier: 5.757A pdb=" N UNKBX 77 " --> pdb=" O UNKBX 58 " (cutoff:3.500A) removed outlier: 6.250A pdb=" N UNKBX 60 " --> pdb=" O UNKBX 77 " (cutoff:3.500A) removed outlier: 6.419A pdb=" N UNKBX 91 " --> pdb=" O UNKBX 108 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N UNKBX 110 " --> pdb=" O UNKBX 91 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N UNKBX 93 " --> pdb=" O UNKBX 110 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N UNKBX 112 " --> pdb=" O UNKBX 93 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N UNKBX 95 " --> pdb=" O UNKBX 112 " (cutoff:3.500A) removed outlier: 5.027A pdb=" N UNKBX 109 " --> pdb=" O UNKBX 128 " (cutoff:3.500A) removed outlier: 6.550A pdb=" N UNKBX 129 " --> pdb=" O UNKBX 149 " (cutoff:3.500A) removed outlier: 7.219A pdb=" N UNKBX 151 " --> pdb=" O UNKBX 129 " (cutoff:3.500A) removed outlier: 6.643A pdb=" N UNKBX 131 " --> pdb=" O UNKBX 151 " (cutoff:3.500A) removed outlier: 8.811A pdb=" N UNKBX 145 " --> pdb=" O UNKBX 165 " (cutoff:3.500A) removed outlier: 8.180A pdb=" N UNKBX 167 " --> pdb=" O UNKBX 145 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'BX' and resid 56 through 60 removed outlier: 6.832A pdb=" N UNKBX 56 " --> pdb=" O UNKBX 73 " (cutoff:3.500A) removed outlier: 5.352A pdb=" N UNKBX 75 " --> pdb=" O UNKBX 56 " (cutoff:3.500A) removed outlier: 6.601A pdb=" N UNKBX 58 " --> pdb=" O UNKBX 75 " (cutoff:3.500A) removed outlier: 5.757A pdb=" N UNKBX 77 " --> pdb=" O UNKBX 58 " (cutoff:3.500A) removed outlier: 6.250A pdb=" N UNKBX 60 " --> pdb=" O UNKBX 77 " (cutoff:3.500A) removed outlier: 6.419A pdb=" N UNKBX 91 " --> pdb=" O UNKBX 108 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N UNKBX 110 " --> pdb=" O UNKBX 91 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N UNKBX 93 " --> pdb=" O UNKBX 110 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N UNKBX 112 " --> pdb=" O UNKBX 93 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N UNKBX 95 " --> pdb=" O UNKBX 112 " (cutoff:3.500A) removed outlier: 5.027A pdb=" N UNKBX 109 " --> pdb=" O UNKBX 128 " (cutoff:3.500A) removed outlier: 6.550A pdb=" N UNKBX 129 " --> pdb=" O UNKBX 149 " (cutoff:3.500A) removed outlier: 7.219A pdb=" N UNKBX 151 " --> pdb=" O UNKBX 129 " (cutoff:3.500A) removed outlier: 6.643A pdb=" N UNKBX 131 " --> pdb=" O UNKBX 151 " (cutoff:3.500A) removed outlier: 8.052A pdb=" N UNKBX 164 " --> pdb=" O UNKBX 182 " (cutoff:3.500A) removed outlier: 5.793A pdb=" N UNKBX 184 " --> pdb=" O UNKBX 164 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N UNKBX 166 " --> pdb=" O UNKBX 184 " (cutoff:3.500A) removed outlier: 7.091A pdb=" N UNKBX 186 " --> pdb=" O UNKBX 166 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N UNKBX 168 " --> pdb=" O UNKBX 186 " (cutoff:3.500A) removed outlier: 7.072A pdb=" N UNKBX 188 " --> pdb=" O UNKBX 168 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N UNKBX 170 " --> pdb=" O UNKBX 188 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N UNKBX 202 " --> pdb=" O UNKBX 181 " (cutoff:3.500A) removed outlier: 6.169A pdb=" N UNKBX 183 " --> pdb=" O UNKBX 202 " (cutoff:3.500A) removed outlier: 7.881A pdb=" N UNKBX 204 " --> pdb=" O UNKBX 183 " (cutoff:3.500A) removed outlier: 6.128A pdb=" N UNKBX 185 " --> pdb=" O UNKBX 204 " (cutoff:3.500A) removed outlier: 7.863A pdb=" N UNKBX 206 " --> pdb=" O UNKBX 185 " (cutoff:3.500A) removed outlier: 6.295A pdb=" N UNKBX 187 " --> pdb=" O UNKBX 206 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'BX' and resid 99 through 106 removed outlier: 6.678A pdb=" N UNKBX 104 " --> pdb=" O UNKBX 122 " (cutoff:3.500A) removed outlier: 5.135A pdb=" N UNKBX 124 " --> pdb=" O UNKBX 104 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N UNKBX 106 " --> pdb=" O UNKBX 124 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N UNKBX 119 " --> pdb=" O UNKBX 140 " (cutoff:3.500A) removed outlier: 6.056A pdb=" N UNKBX 139 " --> pdb=" O UNKBX 159 " (cutoff:3.500A) removed outlier: 7.027A pdb=" N UNKBX 158 " --> pdb=" O UNKBX 178 " (cutoff:3.500A) removed outlier: 6.451A pdb=" N UNKBX 177 " --> pdb=" O UNKBX 195 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'BY' and resid 2 through 5 removed outlier: 4.521A pdb=" N UNKBY 10 " --> pdb=" O UNKBY 5 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'BY' and resid 34 through 36 removed outlier: 4.079A pdb=" N UNKBY 40 " --> pdb=" O UNKBY 36 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'BZ' and resid 8 through 11 removed outlier: 6.780A pdb=" N UNKBZ 18 " --> pdb=" O UNKBZ 9 " (cutoff:3.500A) removed outlier: 5.610A pdb=" N UNKBZ 11 " --> pdb=" O UNKBZ 16 " (cutoff:3.500A) removed outlier: 7.288A pdb=" N UNKBZ 16 " --> pdb=" O UNKBZ 11 " (cutoff:3.500A) removed outlier: 5.474A pdb=" N UNKBZ 17 " --> pdb=" O UNKBZ 24 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'Bd' and resid 105 through 109 removed outlier: 3.722A pdb=" N VALBd 153 " --> pdb=" O TYRBd 148 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'CC' and resid 105 through 106 Processing sheet with id=AI2, first strand: chain 'DC' and resid 225 through 231 removed outlier: 6.480A pdb=" N TYRDC 225 " --> pdb=" O THRDC 250 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'DC' and resid 225 through 231 removed outlier: 6.480A pdb=" N TYRDC 225 " --> pdb=" O THRDC 250 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ARGCC 130 " --> pdb=" O ARGCC 114 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N ARGCC 114 " --> pdb=" O ARGCC 130 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N TYRCC 132 " --> pdb=" O GLUCC 112 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N GLUCC 112 " --> pdb=" O TYRCC 132 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N VALCC 134 " --> pdb=" O LEUCC 110 " (cutoff:3.500A) removed outlier: 6.766A pdb=" N LEUCC 110 " --> pdb=" O VALCC 134 " (cutoff:3.500A) removed outlier: 4.830A pdb=" N ASNCC 115 " --> pdb=" O THRDH 330 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N THRDH 330 " --> pdb=" O ASNCC 115 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N LEUDH 326 " --> pdb=" O LEUCC 119 " (cutoff:3.500A) removed outlier: 6.472A pdb=" N GLUDH 339 " --> pdb=" O LEUDH 326 " (cutoff:3.500A) removed outlier: 4.194A pdb=" N SERDH 328 " --> pdb=" O ALADH 337 " (cutoff:3.500A) removed outlier: 6.611A pdb=" N ALADH 337 " --> pdb=" O SERDH 328 " (cutoff:3.500A) removed outlier: 4.457A pdb=" N ALADH 305 " --> pdb=" O LEUDH 296 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'CD' and resid 82 through 90 removed outlier: 5.877A pdb=" N VALCD 85 " --> pdb=" O LYSCD 124 " (cutoff:3.500A) removed outlier: 5.114A pdb=" N LYSCD 124 " --> pdb=" O VALCD 85 " (cutoff:3.500A) removed outlier: 7.239A pdb=" N TRPCD 87 " --> pdb=" O SERCD 122 " (cutoff:3.500A) removed outlier: 4.911A pdb=" N SERCD 122 " --> pdb=" O TRPCD 87 " (cutoff:3.500A) removed outlier: 7.462A pdb=" N GLYCD 89 " --> pdb=" O SERCD 120 " (cutoff:3.500A) removed outlier: 5.344A pdb=" N SERCD 120 " --> pdb=" O GLYCD 89 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'CD' and resid 105 through 109 removed outlier: 5.945A pdb=" N ARGCD 105 " --> pdb=" O VALCD 154 " (cutoff:3.500A) removed outlier: 7.613A pdb=" N LEUCD 156 " --> pdb=" O ARGCD 105 " (cutoff:3.500A) removed outlier: 6.541A pdb=" N ARGCD 107 " --> pdb=" O LEUCD 156 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'CH' and resid 319 through 320 Processing sheet with id=AI7, first strand: chain 'CK' and resid 66 through 70 removed outlier: 4.676A pdb=" N ARGCK 185 " --> pdb=" O ALACK 113 " (cutoff:3.500A) removed outlier: 5.579A pdb=" N ALACK 113 " --> pdb=" O ARGCK 185 " (cutoff:3.500A) removed outlier: 6.908A pdb=" N VALCd 85 " --> pdb=" O LYSCd 124 " (cutoff:3.500A) removed outlier: 5.241A pdb=" N LYSCd 124 " --> pdb=" O VALCd 85 " (cutoff:3.500A) removed outlier: 7.534A pdb=" N TRPCd 87 " --> pdb=" O SERCd 122 " (cutoff:3.500A) removed outlier: 5.165A pdb=" N SERCd 122 " --> pdb=" O TRPCd 87 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'CX' and resid 17 through 20 Processing sheet with id=AI9, first strand: chain 'CX' and resid 56 through 60 removed outlier: 6.790A pdb=" N UNKCX 56 " --> pdb=" O UNKCX 73 " (cutoff:3.500A) removed outlier: 5.338A pdb=" N UNKCX 75 " --> pdb=" O UNKCX 56 " (cutoff:3.500A) removed outlier: 6.516A pdb=" N UNKCX 58 " --> pdb=" O UNKCX 75 " (cutoff:3.500A) removed outlier: 5.700A pdb=" N UNKCX 77 " --> pdb=" O UNKCX 58 " (cutoff:3.500A) removed outlier: 6.400A pdb=" N UNKCX 60 " --> pdb=" O UNKCX 77 " (cutoff:3.500A) removed outlier: 6.482A pdb=" N UNKCX 91 " --> pdb=" O UNKCX 110 " (cutoff:3.500A) removed outlier: 8.195A pdb=" N UNKCX 112 " --> pdb=" O UNKCX 91 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N UNKCX 93 " --> pdb=" O UNKCX 112 " (cutoff:3.500A) removed outlier: 6.527A pdb=" N UNKCX 109 " --> pdb=" O UNKCX 130 " (cutoff:3.500A) removed outlier: 8.189A pdb=" N UNKCX 132 " --> pdb=" O UNKCX 109 " (cutoff:3.500A) removed outlier: 6.638A pdb=" N UNKCX 111 " --> pdb=" O UNKCX 132 " (cutoff:3.500A) removed outlier: 7.147A pdb=" N UNKCX 165 " --> pdb=" O UNKCX 182 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'CX' and resid 64 through 65 removed outlier: 6.118A pdb=" N UNKCX 64 " --> pdb=" O UNKCX 82 " (cutoff:3.500A) No H-bonds generated for sheet with id=AJ1 Processing sheet with id=AJ2, first strand: chain 'CX' and resid 99 through 102 removed outlier: 6.803A pdb=" N UNKCX 119 " --> pdb=" O UNKCX 140 " (cutoff:3.500A) removed outlier: 5.819A pdb=" N UNKCX 139 " --> pdb=" O UNKCX 159 " (cutoff:3.500A) removed outlier: 7.135A pdb=" N UNKCX 158 " --> pdb=" O UNKCX 178 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N UNKCX 177 " --> pdb=" O UNKCX 195 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'CY' and resid 2 through 5 removed outlier: 4.500A pdb=" N UNKCY 10 " --> pdb=" O UNKCY 5 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'CY' and resid 34 through 36 removed outlier: 4.009A pdb=" N UNKCY 40 " --> pdb=" O UNKCY 36 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'CZ' and resid 8 through 11 removed outlier: 5.421A pdb=" N UNKCZ 26 " --> pdb=" O UNKCZ 17 " (cutoff:3.500A) removed outlier: 6.898A pdb=" N UNKCZ 19 " --> pdb=" O UNKCZ 24 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N UNKCZ 24 " --> pdb=" O UNKCZ 19 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'CZ' and resid 58 through 59 removed outlier: 4.598A pdb=" N UNKCZ 58 " --> pdb=" O UNKCZ 66 " (cutoff:3.500A) Processing sheet with id=AJ7, first strand: chain 'Cd' and resid 105 through 109 removed outlier: 3.792A pdb=" N VALCd 153 " --> pdb=" O TYRCd 148 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'DC' and resid 105 through 106 Processing sheet with id=AJ9, first strand: chain 'EC' and resid 225 through 231 removed outlier: 6.647A pdb=" N TYREC 225 " --> pdb=" O THREC 250 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'EC' and resid 225 through 231 removed outlier: 6.647A pdb=" N TYREC 225 " --> pdb=" O THREC 250 " (cutoff:3.500A) removed outlier: 6.713A pdb=" N ILEDC 125 " --> pdb=" O LEUDC 119 " (cutoff:3.500A) removed outlier: 6.729A pdb=" N LEUDC 119 " --> pdb=" O ILEDC 125 " (cutoff:3.500A) removed outlier: 6.780A pdb=" N ILEDC 127 " --> pdb=" O LEUDC 117 " (cutoff:3.500A) removed outlier: 6.669A pdb=" N LEUDC 117 " --> pdb=" O ILEDC 127 " (cutoff:3.500A) removed outlier: 7.028A pdb=" N ASPDC 129 " --> pdb=" O ASNDC 115 " (cutoff:3.500A) removed outlier: 4.691A pdb=" N ASNDC 115 " --> pdb=" O THREH 330 " (cutoff:3.500A) removed outlier: 4.620A pdb=" N THREH 330 " --> pdb=" O ASNDC 115 " (cutoff:3.500A) removed outlier: 6.148A pdb=" N LEUEH 326 " --> pdb=" O LEUDC 119 " (cutoff:3.500A) removed outlier: 7.234A pdb=" N TRPEH 325 " --> pdb=" O GLNEH 341 " (cutoff:3.500A) removed outlier: 7.076A pdb=" N GLNEH 341 " --> pdb=" O TRPEH 325 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N ALAEH 305 " --> pdb=" O LEUEH 296 " (cutoff:3.500A) Processing sheet with id=AK2, first strand: chain 'DD' and resid 82 through 90 removed outlier: 5.511A pdb=" N VALDD 85 " --> pdb=" O LYSDD 124 " (cutoff:3.500A) removed outlier: 4.856A pdb=" N LYSDD 124 " --> pdb=" O VALDD 85 " (cutoff:3.500A) removed outlier: 7.299A pdb=" N TRPDD 87 " --> pdb=" O SERDD 122 " (cutoff:3.500A) removed outlier: 4.937A pdb=" N SERDD 122 " --> pdb=" O TRPDD 87 " (cutoff:3.500A) removed outlier: 7.454A pdb=" N GLYDD 89 " --> pdb=" O SERDD 120 " (cutoff:3.500A) removed outlier: 5.500A pdb=" N SERDD 120 " --> pdb=" O GLYDD 89 " (cutoff:3.500A) Processing sheet with id=AK3, first strand: chain 'DD' and resid 105 through 109 removed outlier: 5.945A pdb=" N ARGDD 105 " --> pdb=" O VALDD 154 " (cutoff:3.500A) removed outlier: 7.648A pdb=" N LEUDD 156 " --> pdb=" O ARGDD 105 " (cutoff:3.500A) removed outlier: 6.706A pdb=" N ARGDD 107 " --> pdb=" O LEUDD 156 " (cutoff:3.500A) removed outlier: 8.116A pdb=" N TYRDD 158 " --> pdb=" O ARGDD 107 " (cutoff:3.500A) removed outlier: 7.447A pdb=" N LEUDD 109 " --> pdb=" O TYRDD 158 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'DH' and resid 319 through 320 Processing sheet with id=AK5, first strand: chain 'DK' and resid 66 through 70 removed outlier: 4.371A pdb=" N ARGDK 185 " --> pdb=" O ALADK 113 " (cutoff:3.500A) removed outlier: 5.608A pdb=" N ALADK 113 " --> pdb=" O ARGDK 185 " (cutoff:3.500A) removed outlier: 6.735A pdb=" N VALDd 85 " --> pdb=" O LYSDd 124 " (cutoff:3.500A) removed outlier: 5.067A pdb=" N LYSDd 124 " --> pdb=" O VALDd 85 " (cutoff:3.500A) Processing sheet with id=AK6, first strand: chain 'DX' and resid 17 through 18 Processing sheet with id=AK7, first strand: chain 'DX' and resid 41 through 43 removed outlier: 7.223A pdb=" N UNKDX 41 " --> pdb=" O UNKDX 61 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N UNKDX 56 " --> pdb=" O UNKDX 73 " (cutoff:3.500A) removed outlier: 5.380A pdb=" N UNKDX 75 " --> pdb=" O UNKDX 56 " (cutoff:3.500A) removed outlier: 6.600A pdb=" N UNKDX 58 " --> pdb=" O UNKDX 75 " (cutoff:3.500A) removed outlier: 5.758A pdb=" N UNKDX 77 " --> pdb=" O UNKDX 58 " (cutoff:3.500A) removed outlier: 6.259A pdb=" N UNKDX 60 " --> pdb=" O UNKDX 77 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N UNKDX 91 " --> pdb=" O UNKDX 108 " (cutoff:3.500A) removed outlier: 4.403A pdb=" N UNKDX 110 " --> pdb=" O UNKDX 91 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N UNKDX 93 " --> pdb=" O UNKDX 110 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N UNKDX 112 " --> pdb=" O UNKDX 93 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N UNKDX 95 " --> pdb=" O UNKDX 112 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N UNKDX 109 " --> pdb=" O UNKDX 130 " (cutoff:3.500A) removed outlier: 7.766A pdb=" N UNKDX 132 " --> pdb=" O UNKDX 109 " (cutoff:3.500A) removed outlier: 6.118A pdb=" N UNKDX 111 " --> pdb=" O UNKDX 132 " (cutoff:3.500A) removed outlier: 6.488A pdb=" N UNKDX 129 " --> pdb=" O UNKDX 149 " (cutoff:3.500A) removed outlier: 7.280A pdb=" N UNKDX 151 " --> pdb=" O UNKDX 129 " (cutoff:3.500A) removed outlier: 6.643A pdb=" N UNKDX 131 " --> pdb=" O UNKDX 151 " (cutoff:3.500A) removed outlier: 6.992A pdb=" N UNKDX 165 " --> pdb=" O UNKDX 182 " (cutoff:3.500A) removed outlier: 7.538A pdb=" N UNKDX 202 " --> pdb=" O UNKDX 181 " (cutoff:3.500A) removed outlier: 6.383A pdb=" N UNKDX 183 " --> pdb=" O UNKDX 202 " (cutoff:3.500A) removed outlier: 7.822A pdb=" N UNKDX 204 " --> pdb=" O UNKDX 183 " (cutoff:3.500A) removed outlier: 6.084A pdb=" N UNKDX 185 " --> pdb=" O UNKDX 204 " (cutoff:3.500A) removed outlier: 7.785A pdb=" N UNKDX 206 " --> pdb=" O UNKDX 185 " (cutoff:3.500A) removed outlier: 6.222A pdb=" N UNKDX 187 " --> pdb=" O UNKDX 206 " (cutoff:3.500A) Processing sheet with id=AK8, first strand: chain 'DX' and resid 46 through 48 removed outlier: 6.922A pdb=" N UNKDX 47 " --> pdb=" O UNKDX 67 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N UNKDX 64 " --> pdb=" O UNKDX 82 " (cutoff:3.500A) No H-bonds generated for sheet with id=AK8 Processing sheet with id=AK9, first strand: chain 'DX' and resid 99 through 106 removed outlier: 6.564A pdb=" N UNKDX 104 " --> pdb=" O UNKDX 122 " (cutoff:3.500A) removed outlier: 4.780A pdb=" N UNKDX 124 " --> pdb=" O UNKDX 104 " (cutoff:3.500A) removed outlier: 6.216A pdb=" N UNKDX 106 " --> pdb=" O UNKDX 124 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N UNKDX 119 " --> pdb=" O UNKDX 140 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N UNKDX 141 " --> pdb=" O UNKDX 159 " (cutoff:3.500A) Processing sheet with id=AL1, first strand: chain 'DY' and resid 2 through 4 Processing sheet with id=AL2, first strand: chain 'DY' and resid 34 through 36 removed outlier: 4.023A pdb=" N UNKDY 42 " --> pdb=" O UNKDY 34 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N UNKDY 40 " --> pdb=" O UNKDY 36 " (cutoff:3.500A) Processing sheet with id=AL3, first strand: chain 'DZ' and resid 8 through 11 Processing sheet with id=AL4, first strand: chain 'Dd' and resid 105 through 109 removed outlier: 3.678A pdb=" N VALDd 153 " --> pdb=" O TYRDd 148 " (cutoff:3.500A) Processing sheet with id=AL5, first strand: chain 'EC' and resid 105 through 106 Processing sheet with id=AL6, first strand: chain 'FC' and resid 225 through 231 removed outlier: 6.587A pdb=" N TYRFC 225 " --> pdb=" O THRFC 250 " (cutoff:3.500A) Processing sheet with id=AL7, first strand: chain 'FC' and resid 225 through 231 removed outlier: 6.587A pdb=" N TYRFC 225 " --> pdb=" O THRFC 250 " (cutoff:3.500A) removed outlier: 6.852A pdb=" N ILEEC 125 " --> pdb=" O LEUEC 119 " (cutoff:3.500A) removed outlier: 6.899A pdb=" N LEUEC 119 " --> pdb=" O ILEEC 125 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N ILEEC 127 " --> pdb=" O LEUEC 117 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N LEUEC 117 " --> pdb=" O ILEEC 127 " (cutoff:3.500A) removed outlier: 6.817A pdb=" N ASPEC 129 " --> pdb=" O ASNEC 115 " (cutoff:3.500A) removed outlier: 4.624A pdb=" N ASNEC 115 " --> pdb=" O THRFH 330 " (cutoff:3.500A) removed outlier: 4.697A pdb=" N THRFH 330 " --> pdb=" O ASNEC 115 " (cutoff:3.500A) removed outlier: 6.006A pdb=" N LEUFH 326 " --> pdb=" O LEUEC 119 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N GLUFH 339 " --> pdb=" O LEUFH 326 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N SERFH 328 " --> pdb=" O ALAFH 337 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N ALAFH 337 " --> pdb=" O SERFH 328 " (cutoff:3.500A) removed outlier: 4.547A pdb=" N ALAFH 305 " --> pdb=" O LEUFH 296 " (cutoff:3.500A) Processing sheet with id=AL8, first strand: chain 'ED' and resid 82 through 87 removed outlier: 5.967A pdb=" N VALED 85 " --> pdb=" O LYSED 124 " (cutoff:3.500A) removed outlier: 5.061A pdb=" N LYSED 124 " --> pdb=" O VALED 85 " (cutoff:3.500A) removed outlier: 7.285A pdb=" N TRPED 87 " --> pdb=" O SERED 122 " (cutoff:3.500A) removed outlier: 4.992A pdb=" N SERED 122 " --> pdb=" O TRPED 87 " (cutoff:3.500A) Processing sheet with id=AL9, first strand: chain 'ED' and resid 105 through 109 removed outlier: 5.980A pdb=" N ARGED 105 " --> pdb=" O VALED 154 " (cutoff:3.500A) removed outlier: 7.670A pdb=" N LEUED 156 " --> pdb=" O ARGED 105 " (cutoff:3.500A) removed outlier: 6.892A pdb=" N ARGED 107 " --> pdb=" O LEUED 156 " (cutoff:3.500A) Processing sheet with id=AM1, first strand: chain 'EH' and resid 319 through 320 Processing sheet with id=AM2, first strand: chain 'EK' and resid 66 through 70 removed outlier: 4.393A pdb=" N ARGEK 185 " --> pdb=" O ALAEK 113 " (cutoff:3.500A) removed outlier: 5.388A pdb=" N ALAEK 113 " --> pdb=" O ARGEK 185 " (cutoff:3.500A) removed outlier: 6.224A pdb=" N ALAEd 83 " --> pdb=" O ASPEd 125 " (cutoff:3.500A) Processing sheet with id=AM3, first strand: chain 'EX' and resid 17 through 18 Processing sheet with id=AM4, first strand: chain 'EX' and resid 56 through 60 removed outlier: 6.810A pdb=" N UNKEX 56 " --> pdb=" O UNKEX 73 " (cutoff:3.500A) removed outlier: 5.339A pdb=" N UNKEX 75 " --> pdb=" O UNKEX 56 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N UNKEX 58 " --> pdb=" O UNKEX 75 " (cutoff:3.500A) removed outlier: 5.741A pdb=" N UNKEX 77 " --> pdb=" O UNKEX 58 " (cutoff:3.500A) removed outlier: 6.198A pdb=" N UNKEX 60 " --> pdb=" O UNKEX 77 " (cutoff:3.500A) removed outlier: 6.828A pdb=" N UNKEX 93 " --> pdb=" O UNKEX 112 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N UNKEX 148 " --> pdb=" O UNKEX 168 " (cutoff:3.500A) removed outlier: 7.440A pdb=" N UNKEX 170 " --> pdb=" O UNKEX 148 " (cutoff:3.500A) removed outlier: 6.563A pdb=" N UNKEX 150 " --> pdb=" O UNKEX 170 " (cutoff:3.500A) removed outlier: 7.931A pdb=" N UNKEX 164 " --> pdb=" O UNKEX 182 " (cutoff:3.500A) removed outlier: 5.528A pdb=" N UNKEX 184 " --> pdb=" O UNKEX 164 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N UNKEX 166 " --> pdb=" O UNKEX 184 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N UNKEX 186 " --> pdb=" O UNKEX 166 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N UNKEX 168 " --> pdb=" O UNKEX 186 " (cutoff:3.500A) removed outlier: 7.153A pdb=" N UNKEX 188 " --> pdb=" O UNKEX 168 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N UNKEX 170 " --> pdb=" O UNKEX 188 " (cutoff:3.500A) Processing sheet with id=AM5, first strand: chain 'EX' and resid 64 through 65 removed outlier: 6.132A pdb=" N UNKEX 64 " --> pdb=" O UNKEX 82 " (cutoff:3.500A) No H-bonds generated for sheet with id=AM5 Processing sheet with id=AM6, first strand: chain 'EX' and resid 99 through 102 removed outlier: 6.738A pdb=" N UNKEX 119 " --> pdb=" O UNKEX 140 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N UNKEX 141 " --> pdb=" O UNKEX 159 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N UNKEX 158 " --> pdb=" O UNKEX 178 " (cutoff:3.500A) removed outlier: 6.395A pdb=" N UNKEX 177 " --> pdb=" O UNKEX 195 " (cutoff:3.500A) Processing sheet with id=AM7, first strand: chain 'EY' and resid 2 through 4 Processing sheet with id=AM8, first strand: chain 'EY' and resid 34 through 36 removed outlier: 3.736A pdb=" N UNKEY 42 " --> pdb=" O UNKEY 34 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N UNKEY 40 " --> pdb=" O UNKEY 36 " (cutoff:3.500A) Processing sheet with id=AM9, first strand: chain 'EZ' and resid 8 through 11 removed outlier: 6.814A pdb=" N UNKEZ 18 " --> pdb=" O UNKEZ 9 " (cutoff:3.500A) removed outlier: 5.800A pdb=" N UNKEZ 11 " --> pdb=" O UNKEZ 16 " (cutoff:3.500A) removed outlier: 7.479A pdb=" N UNKEZ 16 " --> pdb=" O UNKEZ 11 " (cutoff:3.500A) removed outlier: 5.739A pdb=" N UNKEZ 26 " --> pdb=" O UNKEZ 17 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N UNKEZ 19 " --> pdb=" O UNKEZ 24 " (cutoff:3.500A) removed outlier: 6.142A pdb=" N UNKEZ 24 " --> pdb=" O UNKEZ 19 " (cutoff:3.500A) Processing sheet with id=AN1, first strand: chain 'Ed' and resid 105 through 109 removed outlier: 3.638A pdb=" N VALEd 153 " --> pdb=" O TYREd 148 " (cutoff:3.500A) Processing sheet with id=AN2, first strand: chain 'FC' and resid 105 through 106 Processing sheet with id=AN3, first strand: chain 'GC' and resid 225 through 231 removed outlier: 6.567A pdb=" N TYRGC 225 " --> pdb=" O THRGC 250 " (cutoff:3.500A) Processing sheet with id=AN4, first strand: chain 'GC' and resid 225 through 231 removed outlier: 6.567A pdb=" N TYRGC 225 " --> pdb=" O THRGC 250 " (cutoff:3.500A) removed outlier: 6.755A pdb=" N ILEFC 125 " --> pdb=" O LEUFC 119 " (cutoff:3.500A) removed outlier: 6.735A pdb=" N LEUFC 119 " --> pdb=" O ILEFC 125 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N ILEFC 127 " --> pdb=" O LEUFC 117 " (cutoff:3.500A) removed outlier: 6.737A pdb=" N LEUFC 117 " --> pdb=" O ILEFC 127 " (cutoff:3.500A) removed outlier: 6.884A pdb=" N ASPFC 129 " --> pdb=" O ASNFC 115 " (cutoff:3.500A) removed outlier: 4.632A pdb=" N ASNFC 115 " --> pdb=" O THRGH 330 " (cutoff:3.500A) removed outlier: 4.509A pdb=" N THRGH 330 " --> pdb=" O ASNFC 115 " (cutoff:3.500A) removed outlier: 6.067A pdb=" N LEUGH 326 " --> pdb=" O LEUFC 119 " (cutoff:3.500A) removed outlier: 6.519A pdb=" N GLUGH 339 " --> pdb=" O LEUGH 326 " (cutoff:3.500A) removed outlier: 4.282A pdb=" N SERGH 328 " --> pdb=" O ALAGH 337 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ALAGH 337 " --> pdb=" O SERGH 328 " (cutoff:3.500A) removed outlier: 4.475A pdb=" N ALAGH 305 " --> pdb=" O LEUGH 296 " (cutoff:3.500A) Processing sheet with id=AN5, first strand: chain 'FD' and resid 82 through 87 removed outlier: 6.221A pdb=" N ALAFD 83 " --> pdb=" O ASPFD 125 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N ASPFD 125 " --> pdb=" O ALAFD 83 " (cutoff:3.500A) Processing sheet with id=AN6, first strand: chain 'FD' and resid 105 through 109 Processing sheet with id=AN7, first strand: chain 'FH' and resid 319 through 320 Processing sheet with id=AN8, first strand: chain 'FK' and resid 66 through 70 removed outlier: 4.621A pdb=" N ARGFK 185 " --> pdb=" O ALAFK 113 " (cutoff:3.500A) removed outlier: 5.713A pdb=" N ALAFK 113 " --> pdb=" O ARGFK 185 " (cutoff:3.500A) removed outlier: 6.116A pdb=" N ALAFd 83 " --> pdb=" O ASPFd 125 " (cutoff:3.500A) Processing sheet with id=AN9, first strand: chain 'FX' and resid 17 through 18 Processing sheet with id=AO1, first strand: chain 'FX' and resid 40 through 41 removed outlier: 8.265A pdb=" N UNKFX 41 " --> pdb=" O UNKFX 57 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N UNKFX 59 " --> pdb=" O UNKFX 41 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N UNKFX 56 " --> pdb=" O UNKFX 73 " (cutoff:3.500A) removed outlier: 5.290A pdb=" N UNKFX 75 " --> pdb=" O UNKFX 56 " (cutoff:3.500A) removed outlier: 6.578A pdb=" N UNKFX 58 " --> pdb=" O UNKFX 75 " (cutoff:3.500A) removed outlier: 5.769A pdb=" N UNKFX 77 " --> pdb=" O UNKFX 58 " (cutoff:3.500A) removed outlier: 6.335A pdb=" N UNKFX 60 " --> pdb=" O UNKFX 77 " (cutoff:3.500A) removed outlier: 7.279A pdb=" N UNKFX 93 " --> pdb=" O UNKFX 112 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N UNKFX 129 " --> pdb=" O UNKFX 149 " (cutoff:3.500A) removed outlier: 7.291A pdb=" N UNKFX 151 " --> pdb=" O UNKFX 129 " (cutoff:3.500A) removed outlier: 6.523A pdb=" N UNKFX 131 " --> pdb=" O UNKFX 151 " (cutoff:3.500A) removed outlier: 8.038A pdb=" N UNKFX 164 " --> pdb=" O UNKFX 182 " (cutoff:3.500A) removed outlier: 5.796A pdb=" N UNKFX 184 " --> pdb=" O UNKFX 164 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N UNKFX 166 " --> pdb=" O UNKFX 184 " (cutoff:3.500A) removed outlier: 7.116A pdb=" N UNKFX 186 " --> pdb=" O UNKFX 166 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N UNKFX 168 " --> pdb=" O UNKFX 186 " (cutoff:3.500A) removed outlier: 7.141A pdb=" N UNKFX 188 " --> pdb=" O UNKFX 168 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N UNKFX 170 " --> pdb=" O UNKFX 188 " (cutoff:3.500A) removed outlier: 6.889A pdb=" N UNKFX 202 " --> pdb=" O UNKFX 181 " (cutoff:3.500A) removed outlier: 6.391A pdb=" N UNKFX 183 " --> pdb=" O UNKFX 202 " (cutoff:3.500A) removed outlier: 8.000A pdb=" N UNKFX 204 " --> pdb=" O UNKFX 183 " (cutoff:3.500A) removed outlier: 5.928A pdb=" N UNKFX 185 " --> pdb=" O UNKFX 204 " (cutoff:3.500A) removed outlier: 7.889A pdb=" N UNKFX 206 " --> pdb=" O UNKFX 185 " (cutoff:3.500A) removed outlier: 6.363A pdb=" N UNKFX 187 " --> pdb=" O UNKFX 206 " (cutoff:3.500A) Processing sheet with id=AO2, first strand: chain 'FX' and resid 46 through 48 removed outlier: 6.967A pdb=" N UNKFX 47 " --> pdb=" O UNKFX 67 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N UNKFX 64 " --> pdb=" O UNKFX 82 " (cutoff:3.500A) No H-bonds generated for sheet with id=AO2 Processing sheet with id=AO3, first strand: chain 'FX' and resid 99 through 106 removed outlier: 6.542A pdb=" N UNKFX 104 " --> pdb=" O UNKFX 122 " (cutoff:3.500A) removed outlier: 5.124A pdb=" N UNKFX 124 " --> pdb=" O UNKFX 104 " (cutoff:3.500A) removed outlier: 6.291A pdb=" N UNKFX 106 " --> pdb=" O UNKFX 124 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N UNKFX 119 " --> pdb=" O UNKFX 140 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N UNKFX 141 " --> pdb=" O UNKFX 159 " (cutoff:3.500A) removed outlier: 7.031A pdb=" N UNKFX 158 " --> pdb=" O UNKFX 178 " (cutoff:3.500A) removed outlier: 6.652A pdb=" N UNKFX 177 " --> pdb=" O UNKFX 195 " (cutoff:3.500A) Processing sheet with id=AO4, first strand: chain 'FY' and resid 2 through 4 Processing sheet with id=AO5, first strand: chain 'FY' and resid 34 through 36 removed outlier: 3.560A pdb=" N UNKFY 42 " --> pdb=" O UNKFY 34 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N UNKFY 40 " --> pdb=" O UNKFY 36 " (cutoff:3.500A) Processing sheet with id=AO6, first strand: chain 'FZ' and resid 8 through 11 removed outlier: 4.907A pdb=" N UNKFZ 17 " --> pdb=" O UNKFZ 24 " (cutoff:3.500A) Processing sheet with id=AO7, first strand: chain 'Fd' and resid 105 through 109 removed outlier: 3.501A pdb=" N VALFd 153 " --> pdb=" O TYRFd 148 " (cutoff:3.500A) Processing sheet with id=AO8, first strand: chain 'GC' and resid 105 through 106 Processing sheet with id=AO9, first strand: chain 'HC' and resid 225 through 231 removed outlier: 6.590A pdb=" N TYRHC 225 " --> pdb=" O THRHC 250 " (cutoff:3.500A) Processing sheet with id=AP1, first strand: chain 'HC' and resid 225 through 231 removed outlier: 6.590A pdb=" N TYRHC 225 " --> pdb=" O THRHC 250 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N ARGGC 130 " --> pdb=" O ARGGC 114 " (cutoff:3.500A) removed outlier: 6.616A pdb=" N ARGGC 114 " --> pdb=" O ARGGC 130 " (cutoff:3.500A) removed outlier: 6.893A pdb=" N TYRGC 132 " --> pdb=" O GLUGC 112 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N GLUGC 112 " --> pdb=" O TYRGC 132 " (cutoff:3.500A) removed outlier: 6.576A pdb=" N VALGC 134 " --> pdb=" O LEUGC 110 " (cutoff:3.500A) removed outlier: 6.694A pdb=" N LEUGC 110 " --> pdb=" O VALGC 134 " (cutoff:3.500A) removed outlier: 4.144A pdb=" N THRGC 116 " --> pdb=" O SERHH 328 " (cutoff:3.500A) removed outlier: 6.619A pdb=" N SERHH 328 " --> pdb=" O THRGC 116 " (cutoff:3.500A) removed outlier: 4.401A pdb=" N ASNGC 118 " --> pdb=" O LEUHH 326 " (cutoff:3.500A) removed outlier: 8.360A pdb=" N LEUHH 326 " --> pdb=" O ASNGC 118 " (cutoff:3.500A) Processing sheet with id=AP2, first strand: chain 'GD' and resid 82 through 90 removed outlier: 6.319A pdb=" N ALAGD 83 " --> pdb=" O ASPGD 125 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N ASPGD 125 " --> pdb=" O ALAGD 83 " (cutoff:3.500A) Processing sheet with id=AP3, first strand: chain 'GD' and resid 105 through 109 removed outlier: 6.026A pdb=" N ARGGD 105 " --> pdb=" O VALGD 154 " (cutoff:3.500A) removed outlier: 7.626A pdb=" N LEUGD 156 " --> pdb=" O ARGGD 105 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ARGGD 107 " --> pdb=" O LEUGD 156 " (cutoff:3.500A) Processing sheet with id=AP4, first strand: chain 'GH' and resid 319 through 320 Processing sheet with id=AP5, first strand: chain 'GK' and resid 66 through 70 removed outlier: 4.580A pdb=" N ARGGK 185 " --> pdb=" O ALAGK 113 " (cutoff:3.500A) removed outlier: 5.548A pdb=" N ALAGK 113 " --> pdb=" O ARGGK 185 " (cutoff:3.500A) removed outlier: 6.697A pdb=" N ILEGK 114 " --> pdb=" O PHEGK 155 " (cutoff:3.500A) removed outlier: 7.912A pdb=" N GLNGK 157 " --> pdb=" O ILEGK 114 " (cutoff:3.500A) removed outlier: 6.380A pdb=" N VALGK 116 " --> pdb=" O GLNGK 157 " (cutoff:3.500A) removed outlier: 8.144A pdb=" N LEUGK 159 " --> pdb=" O VALGK 116 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N SERGK 118 " --> pdb=" O LEUGK 159 " (cutoff:3.500A) removed outlier: 6.868A pdb=" N VALGd 85 " --> pdb=" O LYSGd 124 " (cutoff:3.500A) removed outlier: 5.223A pdb=" N LYSGd 124 " --> pdb=" O VALGd 85 " (cutoff:3.500A) Processing sheet with id=AP6, first strand: chain 'GX' and resid 17 through 18 Processing sheet with id=AP7, first strand: chain 'GX' and resid 46 through 48 removed outlier: 6.870A pdb=" N UNKGX 47 " --> pdb=" O UNKGX 67 " (cutoff:3.500A) removed outlier: 6.286A pdb=" N UNKGX 64 " --> pdb=" O UNKGX 82 " (cutoff:3.500A) No H-bonds generated for sheet with id=AP7 Processing sheet with id=AP8, first strand: chain 'GX' and resid 56 through 60 removed outlier: 6.684A pdb=" N UNKGX 56 " --> pdb=" O UNKGX 73 " (cutoff:3.500A) removed outlier: 5.326A pdb=" N UNKGX 75 " --> pdb=" O UNKGX 56 " (cutoff:3.500A) removed outlier: 6.578A pdb=" N UNKGX 58 " --> pdb=" O UNKGX 75 " (cutoff:3.500A) removed outlier: 5.727A pdb=" N UNKGX 77 " --> pdb=" O UNKGX 58 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N UNKGX 60 " --> pdb=" O UNKGX 77 " (cutoff:3.500A) removed outlier: 6.547A pdb=" N UNKGX 91 " --> pdb=" O UNKGX 108 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N UNKGX 110 " --> pdb=" O UNKGX 91 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N UNKGX 93 " --> pdb=" O UNKGX 110 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N UNKGX 112 " --> pdb=" O UNKGX 93 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N UNKGX 95 " --> pdb=" O UNKGX 112 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N UNKGX 109 " --> pdb=" O UNKGX 130 " (cutoff:3.500A) removed outlier: 8.162A pdb=" N UNKGX 132 " --> pdb=" O UNKGX 109 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N UNKGX 111 " --> pdb=" O UNKGX 132 " (cutoff:3.500A) removed outlier: 6.408A pdb=" N UNKGX 129 " --> pdb=" O UNKGX 149 " (cutoff:3.500A) removed outlier: 7.240A pdb=" N UNKGX 151 " --> pdb=" O UNKGX 129 " (cutoff:3.500A) removed outlier: 6.407A pdb=" N UNKGX 131 " --> pdb=" O UNKGX 151 " (cutoff:3.500A) removed outlier: 7.897A pdb=" N UNKGX 164 " --> pdb=" O UNKGX 182 " (cutoff:3.500A) removed outlier: 5.538A pdb=" N UNKGX 184 " --> pdb=" O UNKGX 164 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N UNKGX 166 " --> pdb=" O UNKGX 184 " (cutoff:3.500A) removed outlier: 7.192A pdb=" N UNKGX 186 " --> pdb=" O UNKGX 166 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N UNKGX 168 " --> pdb=" O UNKGX 186 " (cutoff:3.500A) removed outlier: 7.009A pdb=" N UNKGX 188 " --> pdb=" O UNKGX 168 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N UNKGX 170 " --> pdb=" O UNKGX 188 " (cutoff:3.500A) removed outlier: 7.364A pdb=" N UNKGX 202 " --> pdb=" O UNKGX 181 " (cutoff:3.500A) removed outlier: 6.129A pdb=" N UNKGX 183 " --> pdb=" O UNKGX 202 " (cutoff:3.500A) removed outlier: 8.114A pdb=" N UNKGX 204 " --> pdb=" O UNKGX 183 " (cutoff:3.500A) removed outlier: 6.189A pdb=" N UNKGX 185 " --> pdb=" O UNKGX 204 " (cutoff:3.500A) removed outlier: 7.944A pdb=" N UNKGX 206 " --> pdb=" O UNKGX 185 " (cutoff:3.500A) removed outlier: 6.585A pdb=" N UNKGX 187 " --> pdb=" O UNKGX 206 " (cutoff:3.500A) Processing sheet with id=AP9, first strand: chain 'GX' and resid 99 through 106 removed outlier: 6.756A pdb=" N UNKGX 104 " --> pdb=" O UNKGX 122 " (cutoff:3.500A) removed outlier: 4.998A pdb=" N UNKGX 124 " --> pdb=" O UNKGX 104 " (cutoff:3.500A) removed outlier: 6.110A pdb=" N UNKGX 106 " --> pdb=" O UNKGX 124 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N UNKGX 119 " --> pdb=" O UNKGX 140 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N UNKGX 141 " --> pdb=" O UNKGX 159 " (cutoff:3.500A) removed outlier: 6.731A pdb=" N UNKGX 177 " --> pdb=" O UNKGX 195 " (cutoff:3.500A) Processing sheet with id=AQ1, first strand: chain 'GY' and resid 2 through 4 Processing sheet with id=AQ2, first strand: chain 'GY' and resid 33 through 36 removed outlier: 3.987A pdb=" N UNKGY 40 " --> pdb=" O UNKGY 36 " (cutoff:3.500A) Processing sheet with id=AQ3, first strand: chain 'GZ' and resid 8 through 10 removed outlier: 5.629A pdb=" N UNKGZ 26 " --> pdb=" O UNKGZ 17 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N UNKGZ 19 " --> pdb=" O UNKGZ 24 " (cutoff:3.500A) removed outlier: 6.168A pdb=" N UNKGZ 24 " --> pdb=" O UNKGZ 19 " (cutoff:3.500A) Processing sheet with id=AQ4, first strand: chain 'Gd' and resid 105 through 109 removed outlier: 3.659A pdb=" N VALGd 153 " --> pdb=" O TYRGd 148 " (cutoff:3.500A) Processing sheet with id=AQ5, first strand: chain 'HC' and resid 105 through 106 Processing sheet with id=AQ6, first strand: chain 'IC' and resid 225 through 231 removed outlier: 6.551A pdb=" N TYRIC 225 " --> pdb=" O THRIC 250 " (cutoff:3.500A) Processing sheet with id=AQ7, first strand: chain 'IC' and resid 225 through 231 removed outlier: 6.551A pdb=" N TYRIC 225 " --> pdb=" O THRIC 250 " (cutoff:3.500A) removed outlier: 6.761A pdb=" N ILEHC 125 " --> pdb=" O LEUHC 119 " (cutoff:3.500A) removed outlier: 6.709A pdb=" N LEUHC 119 " --> pdb=" O ILEHC 125 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N ILEHC 127 " --> pdb=" O LEUHC 117 " (cutoff:3.500A) removed outlier: 6.536A pdb=" N LEUHC 117 " --> pdb=" O ILEHC 127 " (cutoff:3.500A) removed outlier: 6.860A pdb=" N ASPHC 129 " --> pdb=" O ASNHC 115 " (cutoff:3.500A) removed outlier: 4.733A pdb=" N ASNHC 115 " --> pdb=" O THRIH 330 " (cutoff:3.500A) removed outlier: 4.704A pdb=" N THRIH 330 " --> pdb=" O ASNHC 115 " (cutoff:3.500A) removed outlier: 5.810A pdb=" N LEUIH 326 " --> pdb=" O LEUHC 119 " (cutoff:3.500A) removed outlier: 6.602A pdb=" N GLUIH 339 " --> pdb=" O LEUIH 326 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N SERIH 328 " --> pdb=" O ALAIH 337 " (cutoff:3.500A) removed outlier: 6.648A pdb=" N ALAIH 337 " --> pdb=" O SERIH 328 " (cutoff:3.500A) removed outlier: 4.582A pdb=" N ALAIH 305 " --> pdb=" O LEUIH 296 " (cutoff:3.500A) Processing sheet with id=AQ8, first strand: chain 'HD' and resid 82 through 90 removed outlier: 5.574A pdb=" N VALHD 85 " --> pdb=" O LYSHD 124 " (cutoff:3.500A) removed outlier: 4.902A pdb=" N LYSHD 124 " --> pdb=" O VALHD 85 " (cutoff:3.500A) removed outlier: 7.138A pdb=" N TRPHD 87 " --> pdb=" O SERHD 122 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N SERHD 122 " --> pdb=" O TRPHD 87 " (cutoff:3.500A) removed outlier: 7.521A pdb=" N GLYHD 89 " --> pdb=" O SERHD 120 " (cutoff:3.500A) removed outlier: 5.150A pdb=" N SERHD 120 " --> pdb=" O GLYHD 89 " (cutoff:3.500A) Processing sheet with id=AQ9, first strand: chain 'HD' and resid 105 through 109 removed outlier: 5.950A pdb=" N ARGHD 105 " --> pdb=" O VALHD 154 " (cutoff:3.500A) removed outlier: 7.658A pdb=" N LEUHD 156 " --> pdb=" O ARGHD 105 " (cutoff:3.500A) removed outlier: 6.517A pdb=" N ARGHD 107 " --> pdb=" O LEUHD 156 " (cutoff:3.500A) removed outlier: 7.927A pdb=" N TYRHD 158 " --> pdb=" O ARGHD 107 " (cutoff:3.500A) removed outlier: 7.116A pdb=" N LEUHD 109 " --> pdb=" O TYRHD 158 " (cutoff:3.500A) Processing sheet with id=AR1, first strand: chain 'HH' and resid 319 through 320 Processing sheet with id=AR2, first strand: chain 'HK' and resid 66 through 70 removed outlier: 4.288A pdb=" N ARGHK 185 " --> pdb=" O ALAHK 113 " (cutoff:3.500A) removed outlier: 5.536A pdb=" N ALAHK 113 " --> pdb=" O ARGHK 185 " (cutoff:3.500A) removed outlier: 6.341A pdb=" N ILEHK 112 " --> pdb=" O ILEHK 153 " (cutoff:3.500A) removed outlier: 7.738A pdb=" N PHEHK 155 " --> pdb=" O ILEHK 112 " (cutoff:3.500A) removed outlier: 6.759A pdb=" N ILEHK 114 " --> pdb=" O PHEHK 155 " (cutoff:3.500A) removed outlier: 8.043A pdb=" N GLNHK 157 " --> pdb=" O ILEHK 114 " (cutoff:3.500A) removed outlier: 6.052A pdb=" N VALHK 116 " --> pdb=" O GLNHK 157 " (cutoff:3.500A) removed outlier: 7.890A pdb=" N LEUHK 159 " --> pdb=" O VALHK 116 " (cutoff:3.500A) removed outlier: 6.413A pdb=" N SERHK 118 " --> pdb=" O LEUHK 159 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N VALHd 85 " --> pdb=" O LYSHd 124 " (cutoff:3.500A) removed outlier: 5.203A pdb=" N LYSHd 124 " --> pdb=" O VALHd 85 " (cutoff:3.500A) removed outlier: 7.452A pdb=" N TRPHd 87 " --> pdb=" O SERHd 122 " (cutoff:3.500A) removed outlier: 5.106A pdb=" N SERHd 122 " --> pdb=" O TRPHd 87 " (cutoff:3.500A) Processing sheet with id=AR3, first strand: chain 'HX' and resid 17 through 18 Processing sheet with id=AR4, first strand: chain 'HX' and resid 41 through 43 removed outlier: 7.151A pdb=" N UNKHX 41 " --> pdb=" O UNKHX 61 " (cutoff:3.500A) removed outlier: 6.774A pdb=" N UNKHX 56 " --> pdb=" O UNKHX 73 " (cutoff:3.500A) removed outlier: 5.355A pdb=" N UNKHX 75 " --> pdb=" O UNKHX 56 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N UNKHX 58 " --> pdb=" O UNKHX 75 " (cutoff:3.500A) removed outlier: 5.840A pdb=" N UNKHX 77 " --> pdb=" O UNKHX 58 " (cutoff:3.500A) removed outlier: 6.311A pdb=" N UNKHX 60 " --> pdb=" O UNKHX 77 " (cutoff:3.500A) removed outlier: 6.707A pdb=" N UNKHX 91 " --> pdb=" O UNKHX 110 " (cutoff:3.500A) removed outlier: 8.393A pdb=" N UNKHX 112 " --> pdb=" O UNKHX 91 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N UNKHX 93 " --> pdb=" O UNKHX 112 " (cutoff:3.500A) removed outlier: 8.011A pdb=" N UNKHX 164 " --> pdb=" O UNKHX 182 " (cutoff:3.500A) removed outlier: 5.671A pdb=" N UNKHX 184 " --> pdb=" O UNKHX 164 " (cutoff:3.500A) removed outlier: 4.374A pdb=" N UNKHX 166 " --> pdb=" O UNKHX 184 " (cutoff:3.500A) removed outlier: 7.224A pdb=" N UNKHX 186 " --> pdb=" O UNKHX 166 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N UNKHX 168 " --> pdb=" O UNKHX 186 " (cutoff:3.500A) removed outlier: 7.269A pdb=" N UNKHX 188 " --> pdb=" O UNKHX 168 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N UNKHX 170 " --> pdb=" O UNKHX 188 " (cutoff:3.500A) Processing sheet with id=AR5, first strand: chain 'HX' and resid 46 through 48 removed outlier: 7.008A pdb=" N UNKHX 47 " --> pdb=" O UNKHX 67 " (cutoff:3.500A) removed outlier: 6.323A pdb=" N UNKHX 64 " --> pdb=" O UNKHX 82 " (cutoff:3.500A) No H-bonds generated for sheet with id=AR5 Processing sheet with id=AR6, first strand: chain 'HX' and resid 99 through 106 removed outlier: 6.775A pdb=" N UNKHX 104 " --> pdb=" O UNKHX 122 " (cutoff:3.500A) removed outlier: 5.152A pdb=" N UNKHX 124 " --> pdb=" O UNKHX 104 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N UNKHX 106 " --> pdb=" O UNKHX 124 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N UNKHX 119 " --> pdb=" O UNKHX 140 " (cutoff:3.500A) removed outlier: 6.149A pdb=" N UNKHX 139 " --> pdb=" O UNKHX 159 " (cutoff:3.500A) removed outlier: 7.032A pdb=" N UNKHX 158 " --> pdb=" O UNKHX 178 " (cutoff:3.500A) removed outlier: 6.875A pdb=" N UNKHX 177 " --> pdb=" O UNKHX 195 " (cutoff:3.500A) Processing sheet with id=AR7, first strand: chain 'HY' and resid 2 through 4 Processing sheet with id=AR8, first strand: chain 'HY' and resid 33 through 36 removed outlier: 3.823A pdb=" N UNKHY 42 " --> pdb=" O UNKHY 34 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N UNKHY 40 " --> pdb=" O UNKHY 36 " (cutoff:3.500A) Processing sheet with id=AR9, first strand: chain 'HZ' and resid 8 through 11 removed outlier: 5.782A pdb=" N UNKHZ 26 " --> pdb=" O UNKHZ 17 " (cutoff:3.500A) removed outlier: 6.573A pdb=" N UNKHZ 19 " --> pdb=" O UNKHZ 24 " (cutoff:3.500A) removed outlier: 6.021A pdb=" N UNKHZ 24 " --> pdb=" O UNKHZ 19 " (cutoff:3.500A) Processing sheet with id=AS1, first strand: chain 'Hd' and resid 105 through 109 removed outlier: 3.725A pdb=" N VALHd 153 " --> pdb=" O TYRHd 148 " (cutoff:3.500A) Processing sheet with id=AS2, first strand: chain 'IC' and resid 105 through 106 Processing sheet with id=AS3, first strand: chain 'JC' and resid 225 through 231 removed outlier: 6.544A pdb=" N TYRJC 225 " --> pdb=" O THRJC 250 " (cutoff:3.500A) Processing sheet with id=AS4, first strand: chain 'JC' and resid 225 through 231 removed outlier: 6.544A pdb=" N TYRJC 225 " --> pdb=" O THRJC 250 " (cutoff:3.500A) removed outlier: 6.738A pdb=" N ILEIC 125 " --> pdb=" O LEUIC 119 " (cutoff:3.500A) removed outlier: 6.737A pdb=" N LEUIC 119 " --> pdb=" O ILEIC 125 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N ILEIC 127 " --> pdb=" O LEUIC 117 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N LEUIC 117 " --> pdb=" O ILEIC 127 " (cutoff:3.500A) removed outlier: 6.820A pdb=" N ASPIC 129 " --> pdb=" O ASNIC 115 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N THRIC 116 " --> pdb=" O SERJH 328 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SERJH 328 " --> pdb=" O THRIC 116 " (cutoff:3.500A) removed outlier: 4.556A pdb=" N ALAJH 305 " --> pdb=" O LEUJH 296 " (cutoff:3.500A) Processing sheet with id=AS5, first strand: chain 'ID' and resid 82 through 90 removed outlier: 5.969A pdb=" N VALID 85 " --> pdb=" O LYSID 124 " (cutoff:3.500A) removed outlier: 5.023A pdb=" N LYSID 124 " --> pdb=" O VALID 85 " (cutoff:3.500A) removed outlier: 7.365A pdb=" N TRPID 87 " --> pdb=" O SERID 122 " (cutoff:3.500A) removed outlier: 5.007A pdb=" N SERID 122 " --> pdb=" O TRPID 87 " (cutoff:3.500A) removed outlier: 7.558A pdb=" N GLYID 89 " --> pdb=" O SERID 120 " (cutoff:3.500A) removed outlier: 5.557A pdb=" N SERID 120 " --> pdb=" O GLYID 89 " (cutoff:3.500A) Processing sheet with id=AS6, first strand: chain 'ID' and resid 105 through 109 removed outlier: 5.998A pdb=" N ARGID 105 " --> pdb=" O VALID 154 " (cutoff:3.500A) removed outlier: 7.464A pdb=" N LEUID 156 " --> pdb=" O ARGID 105 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N ARGID 107 " --> pdb=" O LEUID 156 " (cutoff:3.500A) Processing sheet with id=AS7, first strand: chain 'IH' and resid 319 through 320 Processing sheet with id=AS8, first strand: chain 'IK' and resid 66 through 70 removed outlier: 4.475A pdb=" N ARGIK 185 " --> pdb=" O ALAIK 113 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N ALAIK 113 " --> pdb=" O ARGIK 185 " (cutoff:3.500A) removed outlier: 6.509A pdb=" N ILEIK 114 " --> pdb=" O PHEIK 155 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N GLNIK 157 " --> pdb=" O ILEIK 114 " (cutoff:3.500A) removed outlier: 6.209A pdb=" N VALIK 116 " --> pdb=" O GLNIK 157 " (cutoff:3.500A) removed outlier: 7.940A pdb=" N LEUIK 159 " --> pdb=" O VALIK 116 " (cutoff:3.500A) removed outlier: 6.219A pdb=" N SERIK 118 " --> pdb=" O LEUIK 159 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N ALAId 83 " --> pdb=" O ASPId 125 " (cutoff:3.500A) Processing sheet with id=AS9, first strand: chain 'IX' and resid 17 through 18 Processing sheet with id=AT1, first strand: chain 'IX' and resid 41 through 43 removed outlier: 6.949A pdb=" N UNKIX 41 " --> pdb=" O UNKIX 61 " (cutoff:3.500A) removed outlier: 6.796A pdb=" N UNKIX 56 " --> pdb=" O UNKIX 73 " (cutoff:3.500A) removed outlier: 5.284A pdb=" N UNKIX 75 " --> pdb=" O UNKIX 56 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N UNKIX 58 " --> pdb=" O UNKIX 75 " (cutoff:3.500A) removed outlier: 5.808A pdb=" N UNKIX 77 " --> pdb=" O UNKIX 58 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N UNKIX 60 " --> pdb=" O UNKIX 77 " (cutoff:3.500A) removed outlier: 6.668A pdb=" N UNKIX 91 " --> pdb=" O UNKIX 110 " (cutoff:3.500A) removed outlier: 8.521A pdb=" N UNKIX 112 " --> pdb=" O UNKIX 91 " (cutoff:3.500A) removed outlier: 7.254A pdb=" N UNKIX 93 " --> pdb=" O UNKIX 112 " (cutoff:3.500A) removed outlier: 6.582A pdb=" N UNKIX 129 " --> pdb=" O UNKIX 149 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N UNKIX 151 " --> pdb=" O UNKIX 129 " (cutoff:3.500A) removed outlier: 6.552A pdb=" N UNKIX 131 " --> pdb=" O UNKIX 151 " (cutoff:3.500A) removed outlier: 8.116A pdb=" N UNKIX 164 " --> pdb=" O UNKIX 182 " (cutoff:3.500A) removed outlier: 5.717A pdb=" N UNKIX 184 " --> pdb=" O UNKIX 164 " (cutoff:3.500A) removed outlier: 4.391A pdb=" N UNKIX 166 " --> pdb=" O UNKIX 184 " (cutoff:3.500A) removed outlier: 7.126A pdb=" N UNKIX 186 " --> pdb=" O UNKIX 166 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N UNKIX 168 " --> pdb=" O UNKIX 186 " (cutoff:3.500A) removed outlier: 7.213A pdb=" N UNKIX 188 " --> pdb=" O UNKIX 168 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N UNKIX 170 " --> pdb=" O UNKIX 188 " (cutoff:3.500A) removed outlier: 6.442A pdb=" N UNKIX 177 " --> pdb=" O UNKIX 195 " (cutoff:3.500A) Processing sheet with id=AT2, first strand: chain 'IX' and resid 99 through 106 removed outlier: 6.552A pdb=" N UNKIX 104 " --> pdb=" O UNKIX 122 " (cutoff:3.500A) removed outlier: 4.890A pdb=" N UNKIX 124 " --> pdb=" O UNKIX 104 " (cutoff:3.500A) removed outlier: 6.246A pdb=" N UNKIX 106 " --> pdb=" O UNKIX 124 " (cutoff:3.500A) removed outlier: 6.455A pdb=" N UNKIX 119 " --> pdb=" O UNKIX 140 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N UNKIX 141 " --> pdb=" O UNKIX 159 " (cutoff:3.500A) removed outlier: 6.881A pdb=" N UNKIX 158 " --> pdb=" O UNKIX 178 " (cutoff:3.500A) removed outlier: 7.819A pdb=" N UNKIX 180 " --> pdb=" O UNKIX 158 " (cutoff:3.500A) Processing sheet with id=AT3, first strand: chain 'IX' and resid 46 through 48 removed outlier: 6.950A pdb=" N UNKIX 47 " --> pdb=" O UNKIX 67 " (cutoff:3.500A) removed outlier: 6.048A pdb=" N UNKIX 64 " --> pdb=" O UNKIX 82 " (cutoff:3.500A) No H-bonds generated for sheet with id=AT3 Processing sheet with id=AT4, first strand: chain 'IY' and resid 2 through 4 Processing sheet with id=AT5, first strand: chain 'IY' and resid 33 through 36 removed outlier: 3.579A pdb=" N UNKIY 42 " --> pdb=" O UNKIY 34 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N UNKIY 40 " --> pdb=" O UNKIY 36 " (cutoff:3.500A) Processing sheet with id=AT6, first strand: chain 'IZ' and resid 8 through 11 removed outlier: 6.813A pdb=" N UNKIZ 18 " --> pdb=" O UNKIZ 9 " (cutoff:3.500A) removed outlier: 5.839A pdb=" N UNKIZ 11 " --> pdb=" O UNKIZ 16 " (cutoff:3.500A) removed outlier: 7.426A pdb=" N UNKIZ 16 " --> pdb=" O UNKIZ 11 " (cutoff:3.500A) removed outlier: 5.356A pdb=" N UNKIZ 17 " --> pdb=" O UNKIZ 24 " (cutoff:3.500A) Processing sheet with id=AT7, first strand: chain 'Id' and resid 105 through 109 removed outlier: 3.512A pdb=" N VALId 153 " --> pdb=" O TYRId 148 " (cutoff:3.500A) Processing sheet with id=AT8, first strand: chain 'JC' and resid 105 through 106 Processing sheet with id=AT9, first strand: chain 'KC' and resid 225 through 231 removed outlier: 6.621A pdb=" N TYRKC 225 " --> pdb=" O THRKC 250 " (cutoff:3.500A) Processing sheet with id=AU1, first strand: chain 'KC' and resid 225 through 231 removed outlier: 6.621A pdb=" N TYRKC 225 " --> pdb=" O THRKC 250 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N ILEJC 125 " --> pdb=" O LEUJC 119 " (cutoff:3.500A) removed outlier: 6.680A pdb=" N LEUJC 119 " --> pdb=" O ILEJC 125 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N ILEJC 127 " --> pdb=" O LEUJC 117 " (cutoff:3.500A) removed outlier: 6.508A pdb=" N LEUJC 117 " --> pdb=" O ILEJC 127 " (cutoff:3.500A) removed outlier: 6.726A pdb=" N ASPJC 129 " --> pdb=" O ASNJC 115 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N THRJC 116 " --> pdb=" O SERKH 328 " (cutoff:3.500A) removed outlier: 6.595A pdb=" N SERKH 328 " --> pdb=" O THRJC 116 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N ASNJC 118 " --> pdb=" O LEUKH 326 " (cutoff:3.500A) removed outlier: 8.367A pdb=" N LEUKH 326 " --> pdb=" O ASNJC 118 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N ALAKH 305 " --> pdb=" O LEUKH 296 " (cutoff:3.500A) Processing sheet with id=AU2, first strand: chain 'JD' and resid 82 through 90 removed outlier: 6.485A pdb=" N ALAJD 83 " --> pdb=" O ASPJD 125 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N ASPJD 125 " --> pdb=" O ALAJD 83 " (cutoff:3.500A) Processing sheet with id=AU3, first strand: chain 'JD' and resid 105 through 109 Processing sheet with id=AU4, first strand: chain 'JH' and resid 319 through 320 Processing sheet with id=AU5, first strand: chain 'JK' and resid 66 through 70 removed outlier: 4.573A pdb=" N ARGJK 185 " --> pdb=" O ALAJK 113 " (cutoff:3.500A) removed outlier: 5.792A pdb=" N ALAJK 113 " --> pdb=" O ARGJK 185 " (cutoff:3.500A) removed outlier: 6.796A pdb=" N VALJd 85 " --> pdb=" O LYSJd 124 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N LYSJd 124 " --> pdb=" O VALJd 85 " (cutoff:3.500A) removed outlier: 7.640A pdb=" N TRPJd 87 " --> pdb=" O SERJd 122 " (cutoff:3.500A) removed outlier: 5.146A pdb=" N SERJd 122 " --> pdb=" O TRPJd 87 " (cutoff:3.500A) Processing sheet with id=AU6, first strand: chain 'JX' and resid 17 through 18 Processing sheet with id=AU7, first strand: chain 'JX' and resid 56 through 60 removed outlier: 6.856A pdb=" N UNKJX 56 " --> pdb=" O UNKJX 73 " (cutoff:3.500A) removed outlier: 5.315A pdb=" N UNKJX 75 " --> pdb=" O UNKJX 56 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N UNKJX 58 " --> pdb=" O UNKJX 75 " (cutoff:3.500A) removed outlier: 5.717A pdb=" N UNKJX 77 " --> pdb=" O UNKJX 58 " (cutoff:3.500A) removed outlier: 6.123A pdb=" N UNKJX 60 " --> pdb=" O UNKJX 77 " (cutoff:3.500A) removed outlier: 6.591A pdb=" N UNKJX 91 " --> pdb=" O UNKJX 110 " (cutoff:3.500A) removed outlier: 8.177A pdb=" N UNKJX 112 " --> pdb=" O UNKJX 91 " (cutoff:3.500A) removed outlier: 7.229A pdb=" N UNKJX 93 " --> pdb=" O UNKJX 112 " (cutoff:3.500A) removed outlier: 6.525A pdb=" N UNKJX 109 " --> pdb=" O UNKJX 130 " (cutoff:3.500A) removed outlier: 7.898A pdb=" N UNKJX 132 " --> pdb=" O UNKJX 109 " (cutoff:3.500A) removed outlier: 6.435A pdb=" N UNKJX 111 " --> pdb=" O UNKJX 132 " (cutoff:3.500A) removed outlier: 6.552A pdb=" N UNKJX 129 " --> pdb=" O UNKJX 149 " (cutoff:3.500A) removed outlier: 7.144A pdb=" N UNKJX 151 " --> pdb=" O UNKJX 129 " (cutoff:3.500A) removed outlier: 6.482A pdb=" N UNKJX 131 " --> pdb=" O UNKJX 151 " (cutoff:3.500A) removed outlier: 7.986A pdb=" N UNKJX 164 " --> pdb=" O UNKJX 182 " (cutoff:3.500A) removed outlier: 5.732A pdb=" N UNKJX 184 " --> pdb=" O UNKJX 164 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N UNKJX 166 " --> pdb=" O UNKJX 184 " (cutoff:3.500A) removed outlier: 7.073A pdb=" N UNKJX 186 " --> pdb=" O UNKJX 166 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N UNKJX 168 " --> pdb=" O UNKJX 186 " (cutoff:3.500A) removed outlier: 7.144A pdb=" N UNKJX 188 " --> pdb=" O UNKJX 168 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N UNKJX 170 " --> pdb=" O UNKJX 188 " (cutoff:3.500A) Processing sheet with id=AU8, first strand: chain 'JX' and resid 64 through 65 removed outlier: 6.041A pdb=" N UNKJX 64 " --> pdb=" O UNKJX 82 " (cutoff:3.500A) No H-bonds generated for sheet with id=AU8 Processing sheet with id=AU9, first strand: chain 'JX' and resid 99 through 102 removed outlier: 6.371A pdb=" N UNKJX 119 " --> pdb=" O UNKJX 140 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N UNKJX 141 " --> pdb=" O UNKJX 159 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N UNKJX 158 " --> pdb=" O UNKJX 178 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N UNKJX 177 " --> pdb=" O UNKJX 195 " (cutoff:3.500A) Processing sheet with id=AV1, first strand: chain 'JY' and resid 2 through 4 Processing sheet with id=AV2, first strand: chain 'JY' and resid 34 through 36 removed outlier: 3.847A pdb=" N UNKJY 42 " --> pdb=" O UNKJY 34 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N UNKJY 40 " --> pdb=" O UNKJY 36 " (cutoff:3.500A) Processing sheet with id=AV3, first strand: chain 'JZ' and resid 8 through 10 removed outlier: 6.777A pdb=" N UNKJZ 18 " --> pdb=" O UNKJZ 9 " (cutoff:3.500A) removed outlier: 5.681A pdb=" N UNKJZ 26 " --> pdb=" O UNKJZ 17 " (cutoff:3.500A) removed outlier: 6.778A pdb=" N UNKJZ 19 " --> pdb=" O UNKJZ 24 " (cutoff:3.500A) removed outlier: 6.066A pdb=" N UNKJZ 24 " --> pdb=" O UNKJZ 19 " (cutoff:3.500A) Processing sheet with id=AV4, first strand: chain 'Jd' and resid 105 through 109 removed outlier: 3.774A pdb=" N VALJd 153 " --> pdb=" O TYRJd 148 " (cutoff:3.500A) Processing sheet with id=AV5, first strand: chain 'KC' and resid 105 through 106 Processing sheet with id=AV6, first strand: chain 'LC' and resid 225 through 231 removed outlier: 6.570A pdb=" N TYRLC 225 " --> pdb=" O THRLC 250 " (cutoff:3.500A) Processing sheet with id=AV7, first strand: chain 'LC' and resid 225 through 231 removed outlier: 6.570A pdb=" N TYRLC 225 " --> pdb=" O THRLC 250 " (cutoff:3.500A) removed outlier: 6.639A pdb=" N ILEKC 125 " --> pdb=" O LEUKC 119 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N LEUKC 119 " --> pdb=" O ILEKC 125 " (cutoff:3.500A) removed outlier: 6.776A pdb=" N ILEKC 127 " --> pdb=" O LEUKC 117 " (cutoff:3.500A) removed outlier: 6.695A pdb=" N LEUKC 117 " --> pdb=" O ILEKC 127 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N ASPKC 129 " --> pdb=" O ASNKC 115 " (cutoff:3.500A) removed outlier: 4.217A pdb=" N THRKC 116 " --> pdb=" O SERLH 328 " (cutoff:3.500A) removed outlier: 6.482A pdb=" N SERLH 328 " --> pdb=" O THRKC 116 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N ALALH 305 " --> pdb=" O LEULH 296 " (cutoff:3.500A) Processing sheet with id=AV8, first strand: chain 'KD' and resid 82 through 90 removed outlier: 5.849A pdb=" N VALKD 85 " --> pdb=" O LYSKD 124 " (cutoff:3.500A) removed outlier: 4.890A pdb=" N LYSKD 124 " --> pdb=" O VALKD 85 " (cutoff:3.500A) removed outlier: 7.127A pdb=" N TRPKD 87 " --> pdb=" O SERKD 122 " (cutoff:3.500A) removed outlier: 4.800A pdb=" N SERKD 122 " --> pdb=" O TRPKD 87 " (cutoff:3.500A) removed outlier: 7.365A pdb=" N GLYKD 89 " --> pdb=" O SERKD 120 " (cutoff:3.500A) removed outlier: 5.393A pdb=" N SERKD 120 " --> pdb=" O GLYKD 89 " (cutoff:3.500A) Processing sheet with id=AV9, first strand: chain 'KD' and resid 105 through 109 removed outlier: 6.015A pdb=" N ARGKD 105 " --> pdb=" O VALKD 154 " (cutoff:3.500A) removed outlier: 7.640A pdb=" N LEUKD 156 " --> pdb=" O ARGKD 105 " (cutoff:3.500A) removed outlier: 6.756A pdb=" N ARGKD 107 " --> pdb=" O LEUKD 156 " (cutoff:3.500A) Processing sheet with id=AW1, first strand: chain 'KH' and resid 319 through 320 Processing sheet with id=AW2, first strand: chain 'KK' and resid 66 through 70 removed outlier: 4.579A pdb=" N ARGKK 185 " --> pdb=" O ALAKK 113 " (cutoff:3.500A) removed outlier: 5.751A pdb=" N ALAKK 113 " --> pdb=" O ARGKK 185 " (cutoff:3.500A) removed outlier: 6.397A pdb=" N ALAKd 83 " --> pdb=" O ASPKd 125 " (cutoff:3.500A) Processing sheet with id=AW3, first strand: chain 'KX' and resid 17 through 18 Processing sheet with id=AW4, first strand: chain 'KX' and resid 46 through 48 removed outlier: 6.924A pdb=" N UNKKX 47 " --> pdb=" O UNKKX 67 " (cutoff:3.500A) removed outlier: 6.090A pdb=" N UNKKX 64 " --> pdb=" O UNKKX 82 " (cutoff:3.500A) No H-bonds generated for sheet with id=AW4 Processing sheet with id=AW5, first strand: chain 'KX' and resid 56 through 60 removed outlier: 6.785A pdb=" N UNKKX 56 " --> pdb=" O UNKKX 73 " (cutoff:3.500A) removed outlier: 5.280A pdb=" N UNKKX 75 " --> pdb=" O UNKKX 56 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N UNKKX 58 " --> pdb=" O UNKKX 75 " (cutoff:3.500A) removed outlier: 5.821A pdb=" N UNKKX 77 " --> pdb=" O UNKKX 58 " (cutoff:3.500A) removed outlier: 6.318A pdb=" N UNKKX 60 " --> pdb=" O UNKKX 77 " (cutoff:3.500A) removed outlier: 8.074A pdb=" N UNKKX 91 " --> pdb=" O UNKKX 109 " (cutoff:3.500A) removed outlier: 6.072A pdb=" N UNKKX 111 " --> pdb=" O UNKKX 91 " (cutoff:3.500A) removed outlier: 7.505A pdb=" N UNKKX 93 " --> pdb=" O UNKKX 111 " (cutoff:3.500A) removed outlier: 6.076A pdb=" N UNKKX 113 " --> pdb=" O UNKKX 93 " (cutoff:3.500A) removed outlier: 7.463A pdb=" N UNKKX 95 " --> pdb=" O UNKKX 113 " (cutoff:3.500A) removed outlier: 6.757A pdb=" N UNKKX 109 " --> pdb=" O UNKKX 130 " (cutoff:3.500A) removed outlier: 8.135A pdb=" N UNKKX 132 " --> pdb=" O UNKKX 109 " (cutoff:3.500A) removed outlier: 6.322A pdb=" N UNKKX 111 " --> pdb=" O UNKKX 132 " (cutoff:3.500A) removed outlier: 6.458A pdb=" N UNKKX 129 " --> pdb=" O UNKKX 149 " (cutoff:3.500A) removed outlier: 7.251A pdb=" N UNKKX 151 " --> pdb=" O UNKKX 129 " (cutoff:3.500A) removed outlier: 6.496A pdb=" N UNKKX 131 " --> pdb=" O UNKKX 151 " (cutoff:3.500A) removed outlier: 6.334A pdb=" N UNKKX 148 " --> pdb=" O UNKKX 168 " (cutoff:3.500A) removed outlier: 7.898A pdb=" N UNKKX 170 " --> pdb=" O UNKKX 148 " (cutoff:3.500A) removed outlier: 6.390A pdb=" N UNKKX 150 " --> pdb=" O UNKKX 170 " (cutoff:3.500A) removed outlier: 6.913A pdb=" N UNKKX 165 " --> pdb=" O UNKKX 182 " (cutoff:3.500A) Processing sheet with id=AW6, first strand: chain 'KX' and resid 99 through 106 removed outlier: 6.696A pdb=" N UNKKX 104 " --> pdb=" O UNKKX 122 " (cutoff:3.500A) removed outlier: 5.002A pdb=" N UNKKX 124 " --> pdb=" O UNKKX 104 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N UNKKX 106 " --> pdb=" O UNKKX 124 " (cutoff:3.500A) removed outlier: 6.759A pdb=" N UNKKX 119 " --> pdb=" O UNKKX 140 " (cutoff:3.500A) removed outlier: 5.970A pdb=" N UNKKX 139 " --> pdb=" O UNKKX 159 " (cutoff:3.500A) Processing sheet with id=AW7, first strand: chain 'KY' and resid 2 through 5 removed outlier: 4.558A pdb=" N UNKKY 10 " --> pdb=" O UNKKY 5 " (cutoff:3.500A) Processing sheet with id=AW8, first strand: chain 'KY' and resid 34 through 36 removed outlier: 3.746A pdb=" N UNKKY 42 " --> pdb=" O UNKKY 34 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N UNKKY 40 " --> pdb=" O UNKKY 36 " (cutoff:3.500A) Processing sheet with id=AW9, first strand: chain 'KZ' and resid 8 through 11 removed outlier: 6.886A pdb=" N UNKKZ 18 " --> pdb=" O UNKKZ 9 " (cutoff:3.500A) removed outlier: 5.764A pdb=" N UNKKZ 11 " --> pdb=" O UNKKZ 16 " (cutoff:3.500A) removed outlier: 7.380A pdb=" N UNKKZ 16 " --> pdb=" O UNKKZ 11 " (cutoff:3.500A) removed outlier: 5.713A pdb=" N UNKKZ 26 " --> pdb=" O UNKKZ 17 " (cutoff:3.500A) removed outlier: 6.627A pdb=" N UNKKZ 19 " --> pdb=" O UNKKZ 24 " (cutoff:3.500A) removed outlier: 5.999A pdb=" N UNKKZ 24 " --> pdb=" O UNKKZ 19 " (cutoff:3.500A) Processing sheet with id=AX1, first strand: chain 'KZ' and resid 58 through 59 removed outlier: 4.655A pdb=" N UNKKZ 58 " --> pdb=" O UNKKZ 66 " (cutoff:3.500A) Processing sheet with id=AX2, first strand: chain 'Kd' and resid 105 through 109 removed outlier: 5.948A pdb=" N ARGKd 105 " --> pdb=" O VALKd 154 " (cutoff:3.500A) removed outlier: 7.572A pdb=" N LEUKd 156 " --> pdb=" O ARGKd 105 " (cutoff:3.500A) removed outlier: 6.841A pdb=" N ARGKd 107 " --> pdb=" O LEUKd 156 " (cutoff:3.500A) removed outlier: 7.978A pdb=" N TYRKd 158 " --> pdb=" O ARGKd 107 " (cutoff:3.500A) removed outlier: 7.056A pdb=" N LEUKd 109 " --> pdb=" O TYRKd 158 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N VALKd 153 " --> pdb=" O TYRKd 148 " (cutoff:3.500A) Processing sheet with id=AX3, first strand: chain 'LC' and resid 105 through 106 Processing sheet with id=AX4, first strand: chain 'MC' and resid 225 through 231 removed outlier: 6.673A pdb=" N TYRMC 225 " --> pdb=" O THRMC 250 " (cutoff:3.500A) Processing sheet with id=AX5, first strand: chain 'MC' and resid 225 through 231 removed outlier: 6.673A pdb=" N TYRMC 225 " --> pdb=" O THRMC 250 " (cutoff:3.500A) removed outlier: 6.713A pdb=" N ILELC 125 " --> pdb=" O LEULC 119 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N LEULC 119 " --> pdb=" O ILELC 125 " (cutoff:3.500A) removed outlier: 6.647A pdb=" N ILELC 127 " --> pdb=" O LEULC 117 " (cutoff:3.500A) removed outlier: 6.549A pdb=" N LEULC 117 " --> pdb=" O ILELC 127 " (cutoff:3.500A) removed outlier: 6.831A pdb=" N ASPLC 129 " --> pdb=" O ASNLC 115 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N THRLC 116 " --> pdb=" O SERMH 328 " (cutoff:3.500A) removed outlier: 6.633A pdb=" N SERMH 328 " --> pdb=" O THRLC 116 " (cutoff:3.500A) removed outlier: 4.422A pdb=" N ALAMH 305 " --> pdb=" O LEUMH 296 " (cutoff:3.500A) Processing sheet with id=AX6, first strand: chain 'LD' and resid 82 through 87 removed outlier: 6.235A pdb=" N ALALD 83 " --> pdb=" O ASPLD 125 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N ASPLD 125 " --> pdb=" O ALALD 83 " (cutoff:3.500A) Processing sheet with id=AX7, first strand: chain 'LD' and resid 105 through 109 Processing sheet with id=AX8, first strand: chain 'LH' and resid 319 through 320 Processing sheet with id=AX9, first strand: chain 'LK' and resid 66 through 70 removed outlier: 4.338A pdb=" N ARGLK 185 " --> pdb=" O ALALK 113 " (cutoff:3.500A) removed outlier: 5.498A pdb=" N ALALK 113 " --> pdb=" O ARGLK 185 " (cutoff:3.500A) removed outlier: 6.807A pdb=" N VALLd 85 " --> pdb=" O LYSLd 124 " (cutoff:3.500A) removed outlier: 5.135A pdb=" N LYSLd 124 " --> pdb=" O VALLd 85 " (cutoff:3.500A) Processing sheet with id=AY1, first strand: chain 'LX' and resid 17 through 18 Processing sheet with id=AY2, first strand: chain 'LX' and resid 40 through 41 removed outlier: 8.249A pdb=" N UNKLX 41 " --> pdb=" O UNKLX 57 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N UNKLX 59 " --> pdb=" O UNKLX 41 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N UNKLX 56 " --> pdb=" O UNKLX 73 " (cutoff:3.500A) removed outlier: 5.270A pdb=" N UNKLX 75 " --> pdb=" O UNKLX 56 " (cutoff:3.500A) removed outlier: 6.574A pdb=" N UNKLX 58 " --> pdb=" O UNKLX 75 " (cutoff:3.500A) removed outlier: 5.837A pdb=" N UNKLX 77 " --> pdb=" O UNKLX 58 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N UNKLX 60 " --> pdb=" O UNKLX 77 " (cutoff:3.500A) removed outlier: 8.159A pdb=" N UNKLX 91 " --> pdb=" O UNKLX 109 " (cutoff:3.500A) removed outlier: 6.267A pdb=" N UNKLX 111 " --> pdb=" O UNKLX 91 " (cutoff:3.500A) removed outlier: 7.414A pdb=" N UNKLX 93 " --> pdb=" O UNKLX 111 " (cutoff:3.500A) removed outlier: 5.994A pdb=" N UNKLX 113 " --> pdb=" O UNKLX 93 " (cutoff:3.500A) removed outlier: 6.681A pdb=" N UNKLX 109 " --> pdb=" O UNKLX 130 " (cutoff:3.500A) removed outlier: 7.902A pdb=" N UNKLX 132 " --> pdb=" O UNKLX 109 " (cutoff:3.500A) removed outlier: 6.289A pdb=" N UNKLX 111 " --> pdb=" O UNKLX 132 " (cutoff:3.500A) removed outlier: 6.459A pdb=" N UNKLX 129 " --> pdb=" O UNKLX 149 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N UNKLX 151 " --> pdb=" O UNKLX 129 " (cutoff:3.500A) removed outlier: 6.348A pdb=" N UNKLX 131 " --> pdb=" O UNKLX 151 " (cutoff:3.500A) removed outlier: 8.096A pdb=" N UNKLX 164 " --> pdb=" O UNKLX 182 " (cutoff:3.500A) removed outlier: 5.739A pdb=" N UNKLX 184 " --> pdb=" O UNKLX 164 " (cutoff:3.500A) removed outlier: 4.264A pdb=" N UNKLX 166 " --> pdb=" O UNKLX 184 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N UNKLX 186 " --> pdb=" O UNKLX 166 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N UNKLX 168 " --> pdb=" O UNKLX 186 " (cutoff:3.500A) removed outlier: 7.058A pdb=" N UNKLX 188 " --> pdb=" O UNKLX 168 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N UNKLX 170 " --> pdb=" O UNKLX 188 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N UNKLX 202 " --> pdb=" O UNKLX 181 " (cutoff:3.500A) removed outlier: 6.417A pdb=" N UNKLX 183 " --> pdb=" O UNKLX 202 " (cutoff:3.500A) removed outlier: 8.036A pdb=" N UNKLX 204 " --> pdb=" O UNKLX 183 " (cutoff:3.500A) removed outlier: 5.956A pdb=" N UNKLX 185 " --> pdb=" O UNKLX 204 " (cutoff:3.500A) removed outlier: 7.742A pdb=" N UNKLX 206 " --> pdb=" O UNKLX 185 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N UNKLX 187 " --> pdb=" O UNKLX 206 " (cutoff:3.500A) Processing sheet with id=AY3, first strand: chain 'LX' and resid 46 through 48 removed outlier: 6.940A pdb=" N UNKLX 47 " --> pdb=" O UNKLX 67 " (cutoff:3.500A) removed outlier: 5.997A pdb=" N UNKLX 64 " --> pdb=" O UNKLX 82 " (cutoff:3.500A) No H-bonds generated for sheet with id=AY3 Processing sheet with id=AY4, first strand: chain 'LX' and resid 99 through 102 removed outlier: 6.540A pdb=" N UNKLX 119 " --> pdb=" O UNKLX 140 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N UNKLX 141 " --> pdb=" O UNKLX 159 " (cutoff:3.500A) removed outlier: 6.396A pdb=" N UNKLX 177 " --> pdb=" O UNKLX 195 " (cutoff:3.500A) Processing sheet with id=AY5, first strand: chain 'LY' and resid 2 through 4 Processing sheet with id=AY6, first strand: chain 'LY' and resid 34 through 36 removed outlier: 3.836A pdb=" N UNKLY 40 " --> pdb=" O UNKLY 36 " (cutoff:3.500A) Processing sheet with id=AY7, first strand: chain 'LZ' and resid 8 through 11 removed outlier: 6.919A pdb=" N UNKLZ 18 " --> pdb=" O UNKLZ 9 " (cutoff:3.500A) Processing sheet with id=AY8, first strand: chain 'Ld' and resid 105 through 109 removed outlier: 3.710A pdb=" N VALLd 153 " --> pdb=" O TYRLd 148 " (cutoff:3.500A) Processing sheet with id=AY9, first strand: chain 'MC' and resid 105 through 106 Processing sheet with id=AZ1, first strand: chain 'MD' and resid 82 through 90 removed outlier: 5.869A pdb=" N VALMD 85 " --> pdb=" O LYSMD 124 " (cutoff:3.500A) removed outlier: 5.080A pdb=" N LYSMD 124 " --> pdb=" O VALMD 85 " (cutoff:3.500A) removed outlier: 7.314A pdb=" N TRPMD 87 " --> pdb=" O SERMD 122 " (cutoff:3.500A) removed outlier: 4.975A pdb=" N SERMD 122 " --> pdb=" O TRPMD 87 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLYMD 89 " --> pdb=" O SERMD 120 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N SERMD 120 " --> pdb=" O GLYMD 89 " (cutoff:3.500A) Processing sheet with id=AZ2, first strand: chain 'MD' and resid 105 through 109 Processing sheet with id=AZ3, first strand: chain 'MH' and resid 319 through 320 Processing sheet with id=AZ4, first strand: chain 'MK' and resid 66 through 70 removed outlier: 4.368A pdb=" N ARGMK 185 " --> pdb=" O ALAMK 113 " (cutoff:3.500A) removed outlier: 5.582A pdb=" N ALAMK 113 " --> pdb=" O ARGMK 185 " (cutoff:3.500A) removed outlier: 6.383A pdb=" N ILEMK 112 " --> pdb=" O ILEMK 153 " (cutoff:3.500A) removed outlier: 7.678A pdb=" N PHEMK 155 " --> pdb=" O ILEMK 112 " (cutoff:3.500A) removed outlier: 6.235A pdb=" N ILEMK 114 " --> pdb=" O PHEMK 155 " (cutoff:3.500A) removed outlier: 7.760A pdb=" N GLNMK 157 " --> pdb=" O ILEMK 114 " (cutoff:3.500A) removed outlier: 5.881A pdb=" N VALMK 116 " --> pdb=" O GLNMK 157 " (cutoff:3.500A) removed outlier: 7.798A pdb=" N LEUMK 159 " --> pdb=" O VALMK 116 " (cutoff:3.500A) removed outlier: 6.319A pdb=" N SERMK 118 " --> pdb=" O LEUMK 159 " (cutoff:3.500A) removed outlier: 7.008A pdb=" N VALMd 85 " --> pdb=" O LYSMd 124 " (cutoff:3.500A) removed outlier: 5.051A pdb=" N LYSMd 124 " --> pdb=" O VALMd 85 " (cutoff:3.500A) Processing sheet with id=AZ5, first strand: chain 'MX' and resid 17 through 18 Processing sheet with id=AZ6, first strand: chain 'MX' and resid 46 through 48 removed outlier: 6.898A pdb=" N UNKMX 47 " --> pdb=" O UNKMX 67 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N UNKMX 64 " --> pdb=" O UNKMX 82 " (cutoff:3.500A) No H-bonds generated for sheet with id=AZ6 Processing sheet with id=AZ7, first strand: chain 'MX' and resid 56 through 60 removed outlier: 6.720A pdb=" N UNKMX 56 " --> pdb=" O UNKMX 73 " (cutoff:3.500A) removed outlier: 5.331A pdb=" N UNKMX 75 " --> pdb=" O UNKMX 56 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N UNKMX 58 " --> pdb=" O UNKMX 75 " (cutoff:3.500A) removed outlier: 5.770A pdb=" N UNKMX 77 " --> pdb=" O UNKMX 58 " (cutoff:3.500A) removed outlier: 6.290A pdb=" N UNKMX 60 " --> pdb=" O UNKMX 77 " (cutoff:3.500A) removed outlier: 6.433A pdb=" N UNKMX 91 " --> pdb=" O UNKMX 108 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N UNKMX 110 " --> pdb=" O UNKMX 91 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N UNKMX 93 " --> pdb=" O UNKMX 110 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N UNKMX 112 " --> pdb=" O UNKMX 93 " (cutoff:3.500A) removed outlier: 4.339A pdb=" N UNKMX 95 " --> pdb=" O UNKMX 112 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N UNKMX 109 " --> pdb=" O UNKMX 130 " (cutoff:3.500A) removed outlier: 7.730A pdb=" N UNKMX 132 " --> pdb=" O UNKMX 109 " (cutoff:3.500A) removed outlier: 6.483A pdb=" N UNKMX 111 " --> pdb=" O UNKMX 132 " (cutoff:3.500A) removed outlier: 6.248A pdb=" N UNKMX 129 " --> pdb=" O UNKMX 149 " (cutoff:3.500A) removed outlier: 7.311A pdb=" N UNKMX 151 " --> pdb=" O UNKMX 129 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N UNKMX 131 " --> pdb=" O UNKMX 151 " (cutoff:3.500A) removed outlier: 8.663A pdb=" N UNKMX 145 " --> pdb=" O UNKMX 165 " (cutoff:3.500A) removed outlier: 7.944A pdb=" N UNKMX 167 " --> pdb=" O UNKMX 145 " (cutoff:3.500A) Processing sheet with id=AZ8, first strand: chain 'MX' and resid 56 through 60 removed outlier: 6.720A pdb=" N UNKMX 56 " --> pdb=" O UNKMX 73 " (cutoff:3.500A) removed outlier: 5.331A pdb=" N UNKMX 75 " --> pdb=" O UNKMX 56 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N UNKMX 58 " --> pdb=" O UNKMX 75 " (cutoff:3.500A) removed outlier: 5.770A pdb=" N UNKMX 77 " --> pdb=" O UNKMX 58 " (cutoff:3.500A) removed outlier: 6.290A pdb=" N UNKMX 60 " --> pdb=" O UNKMX 77 " (cutoff:3.500A) removed outlier: 6.433A pdb=" N UNKMX 91 " --> pdb=" O UNKMX 108 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N UNKMX 110 " --> pdb=" O UNKMX 91 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N UNKMX 93 " --> pdb=" O UNKMX 110 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N UNKMX 112 " --> pdb=" O UNKMX 93 " (cutoff:3.500A) removed outlier: 4.339A pdb=" N UNKMX 95 " --> pdb=" O UNKMX 112 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N UNKMX 109 " --> pdb=" O UNKMX 130 " (cutoff:3.500A) removed outlier: 7.730A pdb=" N UNKMX 132 " --> pdb=" O UNKMX 109 " (cutoff:3.500A) removed outlier: 6.483A pdb=" N UNKMX 111 " --> pdb=" O UNKMX 132 " (cutoff:3.500A) removed outlier: 6.248A pdb=" N UNKMX 129 " --> pdb=" O UNKMX 149 " (cutoff:3.500A) removed outlier: 7.311A pdb=" N UNKMX 151 " --> pdb=" O UNKMX 129 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N UNKMX 131 " --> pdb=" O UNKMX 151 " (cutoff:3.500A) removed outlier: 7.883A pdb=" N UNKMX 164 " --> pdb=" O UNKMX 182 " (cutoff:3.500A) removed outlier: 5.591A pdb=" N UNKMX 184 " --> pdb=" O UNKMX 164 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N UNKMX 166 " --> pdb=" O UNKMX 184 " (cutoff:3.500A) removed outlier: 7.151A pdb=" N UNKMX 186 " --> pdb=" O UNKMX 166 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N UNKMX 168 " --> pdb=" O UNKMX 186 " (cutoff:3.500A) removed outlier: 7.033A pdb=" N UNKMX 188 " --> pdb=" O UNKMX 168 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N UNKMX 170 " --> pdb=" O UNKMX 188 " (cutoff:3.500A) removed outlier: 7.077A pdb=" N UNKMX 202 " --> pdb=" O UNKMX 181 " (cutoff:3.500A) removed outlier: 6.474A pdb=" N UNKMX 183 " --> pdb=" O UNKMX 202 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N UNKMX 204 " --> pdb=" O UNKMX 183 " (cutoff:3.500A) removed outlier: 6.048A pdb=" N UNKMX 185 " --> pdb=" O UNKMX 204 " (cutoff:3.500A) removed outlier: 7.965A pdb=" N UNKMX 206 " --> pdb=" O UNKMX 185 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N UNKMX 187 " --> pdb=" O UNKMX 206 " (cutoff:3.500A) Processing sheet with id=AZ9, first strand: chain 'MX' and resid 99 through 106 removed outlier: 6.809A pdb=" N UNKMX 104 " --> pdb=" O UNKMX 122 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N UNKMX 124 " --> pdb=" O UNKMX 104 " (cutoff:3.500A) removed outlier: 6.413A pdb=" N UNKMX 106 " --> pdb=" O UNKMX 124 " (cutoff:3.500A) removed outlier: 6.652A pdb=" N UNKMX 119 " --> pdb=" O UNKMX 140 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N UNKMX 141 " --> pdb=" O UNKMX 159 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N UNKMX 158 " --> pdb=" O UNKMX 178 " (cutoff:3.500A) removed outlier: 6.416A pdb=" N UNKMX 177 " --> pdb=" O UNKMX 195 " (cutoff:3.500A) Processing sheet with id=BA1, first strand: chain 'MY' and resid 2 through 4 Processing sheet with id=BA2, first strand: chain 'MY' and resid 34 through 36 removed outlier: 3.575A pdb=" N UNKMY 42 " --> pdb=" O UNKMY 34 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N UNKMY 40 " --> pdb=" O UNKMY 36 " (cutoff:3.500A) Processing sheet with id=BA3, first strand: chain 'MZ' and resid 8 through 11 removed outlier: 3.631A pdb=" N UNKMZ 18 " --> pdb=" O UNKMZ 10 " (cutoff:3.500A) removed outlier: 5.793A pdb=" N UNKMZ 26 " --> pdb=" O UNKMZ 17 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N UNKMZ 19 " --> pdb=" O UNKMZ 24 " (cutoff:3.500A) removed outlier: 6.003A pdb=" N UNKMZ 24 " --> pdb=" O UNKMZ 19 " (cutoff:3.500A) Processing sheet with id=BA4, first strand: chain 'Md' and resid 105 through 109 removed outlier: 3.627A pdb=" N VALMd 153 " --> pdb=" O TYRMd 148 " (cutoff:3.500A) Processing sheet with id=BA5, first strand: chain 'N' and resid 115 through 119 Processing sheet with id=BA6, first strand: chain 'O' and resid 115 through 119 Processing sheet with id=BA7, first strand: chain 'P' and resid 115 through 119 Processing sheet with id=BA8, first strand: chain 'Q' and resid 115 through 119 Processing sheet with id=BA9, first strand: chain 'R' and resid 115 through 119 Processing sheet with id=BB1, first strand: chain 'S' and resid 115 through 119 Processing sheet with id=BB2, first strand: chain 'T' and resid 115 through 119 Processing sheet with id=BB3, first strand: chain 'U' and resid 115 through 119 Processing sheet with id=BB4, first strand: chain 'V' and resid 115 through 119 Processing sheet with id=BB5, first strand: chain 'W' and resid 115 through 119 Processing sheet with id=BB6, first strand: chain 'X' and resid 115 through 119 removed outlier: 6.828A pdb=" N ILE X 163 " --> pdb=" O LYS X 204 " (cutoff:3.500A) removed outlier: 7.717A pdb=" N GLU X 206 " --> pdb=" O ILE X 163 " (cutoff:3.500A) removed outlier: 6.018A pdb=" N VAL X 165 " --> pdb=" O GLU X 206 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N TYR X 208 " --> pdb=" O VAL X 165 " (cutoff:3.500A) removed outlier: 5.660A pdb=" N GLY X 167 " --> pdb=" O TYR X 208 " (cutoff:3.500A) Processing sheet with id=BB7, first strand: chain 'Y' and resid 115 through 119 Processing sheet with id=BB8, first strand: chain 'Z' and resid 115 through 119 6382 hydrogen bonds defined for protein. 18186 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 87.90 Time building geometry restraints manager: 40.59 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 36877 1.33 - 1.45: 20661 1.45 - 1.57: 68492 1.57 - 1.69: 14 1.69 - 1.81: 494 Bond restraints: 126538 Sorted by residual: bond pdb=" C ASNHD 31 " pdb=" N ASNHD 32 " ideal model delta sigma weight residual 1.331 1.212 0.119 2.83e-02 1.25e+03 1.78e+01 bond pdb=" CB VALCd 58 " pdb=" CG1 VALCd 58 " ideal model delta sigma weight residual 1.521 1.399 0.122 3.30e-02 9.18e+02 1.38e+01 bond pdb=" C GLYEC 232 " pdb=" N VALEC 233 " ideal model delta sigma weight residual 1.332 1.301 0.031 9.20e-03 1.18e+04 1.14e+01 bond pdb=" CG1 ILEAK 53 " pdb=" CD1 ILEAK 53 " ideal model delta sigma weight residual 1.513 1.385 0.128 3.90e-02 6.57e+02 1.08e+01 bond pdb=" C SER P 137 " pdb=" N PRO P 138 " ideal model delta sigma weight residual 1.331 1.307 0.024 7.90e-03 1.60e+04 9.49e+00 ... (remaining 126533 not shown) Histogram of bond angle deviations from ideal: 96.36 - 104.87: 2057 104.87 - 113.39: 71763 113.39 - 121.90: 69523 121.90 - 130.41: 29303 130.41 - 138.92: 508 Bond angle restraints: 173154 Sorted by residual: angle pdb=" C LYSId 111 " pdb=" N SERId 112 " pdb=" CA SERId 112 " ideal model delta sigma weight residual 120.39 132.39 -12.00 1.39e+00 5.18e-01 7.46e+01 angle pdb=" C LYSCd 111 " pdb=" N SERCd 112 " pdb=" CA SERCd 112 " ideal model delta sigma weight residual 120.51 132.54 -12.03 1.45e+00 4.76e-01 6.89e+01 angle pdb=" C LYSKd 111 " pdb=" N SERKd 112 " pdb=" CA SERKd 112 " ideal model delta sigma weight residual 120.39 131.10 -10.71 1.39e+00 5.18e-01 5.93e+01 angle pdb=" C TYREd 77 " pdb=" N ASNEd 78 " pdb=" CA ASNEd 78 " ideal model delta sigma weight residual 122.08 132.38 -10.30 1.47e+00 4.63e-01 4.91e+01 angle pdb=" N TYR Z 145 " pdb=" CA TYR Z 145 " pdb=" C TYR Z 145 " ideal model delta sigma weight residual 113.57 122.93 -9.36 1.38e+00 5.25e-01 4.60e+01 ... (remaining 173149 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 18.31: 67903 18.31 - 36.62: 6988 36.62 - 54.93: 1715 54.93 - 73.25: 345 73.25 - 91.56: 91 Dihedral angle restraints: 77042 sinusoidal: 21710 harmonic: 55332 Sorted by residual: dihedral pdb=" CA UNKDX 153 " pdb=" C UNKDX 153 " pdb=" N UNKDX 154 " pdb=" CA UNKDX 154 " ideal model delta harmonic sigma weight residual -180.00 -128.11 -51.89 0 5.00e+00 4.00e-02 1.08e+02 dihedral pdb=" CA UNKIX 153 " pdb=" C UNKIX 153 " pdb=" N UNKIX 154 " pdb=" CA UNKIX 154 " ideal model delta harmonic sigma weight residual -180.00 -128.29 -51.71 0 5.00e+00 4.00e-02 1.07e+02 dihedral pdb=" CA UNKJX 153 " pdb=" C UNKJX 153 " pdb=" N UNKJX 154 " pdb=" CA UNKJX 154 " ideal model delta harmonic sigma weight residual 180.00 -129.92 -50.08 0 5.00e+00 4.00e-02 1.00e+02 ... (remaining 77039 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.089: 18048 0.089 - 0.179: 2693 0.179 - 0.268: 525 0.268 - 0.357: 77 0.357 - 0.447: 12 Chirality restraints: 21355 Sorted by residual: chirality pdb=" CB ILEED 39 " pdb=" CA ILEED 39 " pdb=" CG1 ILEED 39 " pdb=" CG2 ILEED 39 " both_signs ideal model delta sigma weight residual False 2.64 2.20 0.45 2.00e-01 2.50e+01 4.99e+00 chirality pdb=" CB ILELC 199 " pdb=" CA ILELC 199 " pdb=" CG1 ILELC 199 " pdb=" CG2 ILELC 199 " both_signs ideal model delta sigma weight residual False 2.64 2.20 0.44 2.00e-01 2.50e+01 4.85e+00 chirality pdb=" CB VAL P 117 " pdb=" CA VAL P 117 " pdb=" CG1 VAL P 117 " pdb=" CG2 VAL P 117 " both_signs ideal model delta sigma weight residual False -2.63 -2.22 -0.41 2.00e-01 2.50e+01 4.19e+00 ... (remaining 21352 not shown) Planarity restraints: 22853 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA GLY X 209 " -0.021 2.00e-02 2.50e+03 4.22e-02 1.78e+01 pdb=" C GLY X 209 " 0.073 2.00e-02 2.50e+03 pdb=" O GLY X 209 " -0.027 2.00e-02 2.50e+03 pdb=" N ASP X 210 " -0.025 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA GLY P 209 " 0.019 2.00e-02 2.50e+03 3.92e-02 1.53e+01 pdb=" C GLY P 209 " -0.068 2.00e-02 2.50e+03 pdb=" O GLY P 209 " 0.025 2.00e-02 2.50e+03 pdb=" N ASP P 210 " 0.023 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA VALBC 233 " 0.019 2.00e-02 2.50e+03 3.77e-02 1.42e+01 pdb=" C VALBC 233 " -0.065 2.00e-02 2.50e+03 pdb=" O VALBC 233 " 0.025 2.00e-02 2.50e+03 pdb=" N THRBC 234 " 0.022 2.00e-02 2.50e+03 ... (remaining 22850 not shown) Histogram of nonbonded interaction distances: 2.31 - 2.83: 41476 2.83 - 3.35: 106841 3.35 - 3.86: 218274 3.86 - 4.38: 225480 4.38 - 4.90: 395011 Nonbonded interactions: 987082 Sorted by model distance: nonbonded pdb=" OG1 THRDC 143 " pdb=" O LEUDH 321 " model vdw 2.312 2.440 nonbonded pdb=" OG1 THRKC 143 " pdb=" O LEUKH 321 " model vdw 2.321 2.440 nonbonded pdb=" OG1 THRBC 143 " pdb=" O LEUBH 321 " model vdw 2.324 2.440 nonbonded pdb=" O SERGK 137 " pdb=" OG SERGK 141 " model vdw 2.329 2.440 nonbonded pdb=" OG SERJH 308 " pdb=" OD1 ASNJH 309 " model vdw 2.329 2.440 ... (remaining 987077 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'AC' selection = chain 'BC' selection = chain 'CC' selection = chain 'DC' selection = chain 'EC' selection = chain 'FC' selection = chain 'GC' selection = chain 'HC' selection = chain 'IC' selection = chain 'JC' selection = chain 'KC' selection = chain 'LC' selection = chain 'MC' } ncs_group { reference = chain 'AD' selection = (chain 'Ad' and resid 25 through 159) selection = chain 'BD' selection = (chain 'Bd' and resid 25 through 159) selection = chain 'CD' selection = (chain 'Cd' and resid 25 through 159) selection = chain 'DD' selection = (chain 'Dd' and resid 25 through 159) selection = chain 'ED' selection = (chain 'Ed' and resid 25 through 159) selection = chain 'FD' selection = (chain 'Fd' and resid 25 through 159) selection = chain 'GD' selection = (chain 'Gd' and resid 25 through 159) selection = chain 'HD' selection = (chain 'Hd' and resid 25 through 159) selection = chain 'ID' selection = (chain 'Id' and resid 25 through 159) selection = chain 'JD' selection = (chain 'Jd' and resid 25 through 159) selection = chain 'KD' selection = (chain 'Kd' and resid 25 through 159) selection = chain 'LD' selection = (chain 'Ld' and resid 25 through 159) selection = chain 'MD' selection = (chain 'Md' and resid 25 through 159) } ncs_group { reference = chain 'AH' selection = chain 'BH' selection = chain 'CH' selection = chain 'DH' selection = chain 'EH' selection = chain 'FH' selection = chain 'GH' selection = chain 'HH' selection = chain 'IH' selection = chain 'JH' selection = chain 'KH' selection = chain 'LH' selection = chain 'MH' } ncs_group { reference = chain 'AK' selection = chain 'BK' selection = chain 'CK' selection = chain 'DK' selection = chain 'EK' selection = chain 'FK' selection = chain 'GK' selection = chain 'HK' selection = chain 'IK' selection = chain 'JK' selection = chain 'KK' selection = chain 'LK' selection = chain 'MK' } ncs_group { reference = chain 'AV' selection = chain 'BV' selection = chain 'CV' selection = chain 'DV' selection = chain 'EV' selection = chain 'FV' selection = chain 'GV' selection = chain 'HV' selection = chain 'IV' selection = chain 'JV' selection = chain 'KV' selection = chain 'LV' selection = chain 'MV' selection = chain 'NV' selection = chain 'OV' selection = chain 'PV' selection = chain 'QV' selection = chain 'RV' } ncs_group { reference = chain 'AW' selection = chain 'BW' selection = chain 'CW' selection = chain 'DW' selection = chain 'EW' selection = chain 'FW' selection = chain 'GW' selection = chain 'HW' selection = chain 'IW' selection = chain 'JW' selection = chain 'KW' selection = chain 'LW' selection = chain 'MW' selection = chain 'NW' selection = chain 'OW' selection = chain 'PW' selection = chain 'QW' selection = chain 'RW' } ncs_group { reference = chain 'AX' selection = chain 'BX' selection = chain 'CX' selection = chain 'DX' selection = chain 'EX' selection = chain 'FX' selection = chain 'GX' selection = chain 'HX' selection = chain 'IX' selection = chain 'JX' selection = chain 'KX' selection = chain 'LX' selection = chain 'MX' } ncs_group { reference = chain 'AY' selection = chain 'BY' selection = chain 'CY' selection = chain 'DY' selection = chain 'EY' selection = chain 'FY' selection = chain 'GY' selection = chain 'HY' selection = chain 'IY' selection = chain 'JY' selection = chain 'KY' selection = chain 'LY' selection = chain 'MY' } ncs_group { reference = chain 'AZ' selection = chain 'BZ' selection = chain 'CZ' selection = chain 'DZ' selection = chain 'EZ' selection = chain 'FZ' selection = chain 'GZ' selection = chain 'HZ' selection = chain 'IZ' selection = chain 'JZ' selection = chain 'KZ' selection = chain 'LZ' selection = chain 'MZ' } ncs_group { reference = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' selection = chain 'Z' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 6.070 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.080 Extract box with map and model: 30.140 Check model and map are aligned: 1.310 Set scattering table: 0.830 Process input model: 277.630 Find NCS groups from input model: 7.890 Set up NCS constraints: 2.820 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.030 Load rotamer database and sin/cos tables:2.400 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 329.210 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7291 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.010 0.128 126538 Z= 0.622 Angle : 1.366 22.624 173154 Z= 0.725 Chirality : 0.069 0.447 21355 Planarity : 0.009 0.078 22853 Dihedral : 17.215 91.557 40650 Min Nonbonded Distance : 2.312 Molprobity Statistics. All-atom Clashscore : 7.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.65 % Favored : 94.35 % Rotamer: Outliers : 12.45 % Allowed : 23.10 % Favored : 64.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.71 % Twisted General : 0.22 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.11 (0.06), residues: 10816 helix: -3.62 (0.04), residues: 3835 sheet: -1.29 (0.10), residues: 2457 loop : -2.57 (0.07), residues: 4524 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.004 TRPCD 87 HIS 0.014 0.002 HISHD 146 PHE 0.035 0.004 PHEAK 184 TYR 0.043 0.003 TYR S 119 ARG 0.020 0.001 ARGCD 157 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21632 Ramachandran restraints generated. 10816 Oldfield, 0 Emsley, 10816 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21632 Ramachandran restraints generated. 10816 Oldfield, 0 Emsley, 10816 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4679 residues out of total 9399 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1170 poor density : 3509 time to evaluate : 8.521 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: AC 60 LYS cc_start: 0.9086 (ptpt) cc_final: 0.8883 (ptpp) REVERT: AC 65 SER cc_start: 0.9159 (p) cc_final: 0.8441 (m) REVERT: AC 69 GLN cc_start: 0.8332 (mm-40) cc_final: 0.7796 (pm20) REVERT: AC 77 LYS cc_start: 0.9344 (tttt) cc_final: 0.8912 (ttpp) REVERT: AC 79 ILE cc_start: 0.9495 (OUTLIER) cc_final: 0.9169 (pt) REVERT: AC 81 GLU cc_start: 0.9065 (mt-10) cc_final: 0.8756 (mp0) REVERT: AC 85 LYS cc_start: 0.9395 (ptmm) cc_final: 0.9145 (ptpt) REVERT: AC 123 GLN cc_start: 0.9004 (mt0) cc_final: 0.8676 (mm-40) REVERT: AC 136 LYS cc_start: 0.8971 (mmmm) cc_final: 0.8703 (mmmm) REVERT: AC 137 GLN cc_start: 0.8622 (OUTLIER) cc_final: 0.8083 (tm-30) REVERT: AC 149 GLN cc_start: 0.8880 (mt0) cc_final: 0.8510 (mp10) REVERT: AC 182 ARG cc_start: 0.8483 (ttm110) cc_final: 0.8132 (ttm110) REVERT: AC 185 LYS cc_start: 0.9301 (mtmm) cc_final: 0.8889 (mtmm) REVERT: AC 190 GLN cc_start: 0.9254 (OUTLIER) cc_final: 0.8800 (tm-30) REVERT: AC 214 LYS cc_start: 0.9290 (ttpt) cc_final: 0.9004 (ttmm) REVERT: AD 26 LYS cc_start: 0.8262 (ptmt) cc_final: 0.8025 (ptpt) REVERT: AD 43 GLU cc_start: 0.9174 (pt0) cc_final: 0.8953 (pt0) REVERT: AD 50 ASP cc_start: 0.9033 (p0) cc_final: 0.8683 (p0) REVERT: AD 52 MET cc_start: 0.9274 (mmt) cc_final: 0.9026 (mmp) REVERT: AD 54 GLU cc_start: 0.9000 (mt-10) cc_final: 0.8647 (mp0) REVERT: AD 57 LYS cc_start: 0.9345 (mttt) cc_final: 0.8909 (mttp) REVERT: AD 67 LYS cc_start: 0.9480 (ttpp) cc_final: 0.9273 (ttmm) REVERT: AD 71 LEU cc_start: 0.9065 (tp) cc_final: 0.8863 (tp) REVERT: AD 97 ARG cc_start: 0.8763 (mmm-85) cc_final: 0.6843 (mmm-85) REVERT: AD 109 LEU cc_start: 0.9012 (tp) cc_final: 0.8804 (tt) REVERT: AD 121 ILE cc_start: 0.9006 (OUTLIER) cc_final: 0.8429 (mp) REVERT: AD 134 ASP cc_start: 0.9031 (t0) cc_final: 0.8800 (t0) REVERT: AD 136 ASP cc_start: 0.8735 (t70) cc_final: 0.8437 (t0) REVERT: AD 145 ILE cc_start: 0.9587 (mm) cc_final: 0.9276 (mm) REVERT: AD 152 GLN cc_start: 0.9184 (mt0) cc_final: 0.8716 (pp30) REVERT: AD 156 LEU cc_start: 0.9472 (tp) cc_final: 0.9075 (tt) REVERT: AH 278 ASN cc_start: 0.8884 (t0) cc_final: 0.8344 (t0) REVERT: AH 282 LEU cc_start: 0.8981 (mt) cc_final: 0.8714 (mt) REVERT: AH 286 GLU cc_start: 0.8676 (pm20) cc_final: 0.8399 (pm20) REVERT: AH 297 VAL cc_start: 0.9580 (OUTLIER) cc_final: 0.9302 (m) REVERT: AH 309 ASN cc_start: 0.9486 (p0) cc_final: 0.9109 (p0) REVERT: AH 315 ARG cc_start: 0.9274 (ttt90) cc_final: 0.9051 (ttt-90) REVERT: AH 329 MET cc_start: 0.8667 (mtt) cc_final: 0.8425 (mtt) REVERT: AH 341 GLN cc_start: 0.8839 (mm-40) cc_final: 0.8587 (mm110) REVERT: AH 353 LYS cc_start: 0.9261 (tptp) cc_final: 0.9050 (tptm) REVERT: AH 355 MET cc_start: 0.8781 (mtp) cc_final: 0.8360 (mtp) REVERT: AK 55 LYS cc_start: 0.9115 (ttmm) cc_final: 0.8407 (tptm) REVERT: AK 59 ASP cc_start: 0.8905 (m-30) cc_final: 0.8148 (m-30) REVERT: AK 91 LEU cc_start: 0.8582 (OUTLIER) cc_final: 0.8184 (tp) REVERT: AK 116 VAL cc_start: 0.7932 (OUTLIER) cc_final: 0.7682 (p) REVERT: AK 117 THR cc_start: 0.7797 (t) cc_final: 0.6936 (m) REVERT: AK 122 LYS cc_start: 0.9069 (mttp) cc_final: 0.8339 (tptp) REVERT: AK 139 VAL cc_start: 0.9006 (p) cc_final: 0.8802 (m) REVERT: AK 156 THR cc_start: 0.8663 (OUTLIER) cc_final: 0.8223 (t) REVERT: AK 181 GLU cc_start: 0.7093 (pm20) cc_final: 0.6735 (pm20) REVERT: Ad 43 GLU cc_start: 0.8593 (pp20) cc_final: 0.8291 (pp20) REVERT: Ad 52 MET cc_start: 0.9283 (tpp) cc_final: 0.8917 (tpp) REVERT: Ad 54 GLU cc_start: 0.8714 (pp20) cc_final: 0.8112 (pp20) REVERT: Ad 59 GLU cc_start: 0.9332 (mt-10) cc_final: 0.8416 (mt-10) REVERT: Ad 93 GLU cc_start: 0.8719 (mm-30) cc_final: 0.8149 (tp30) REVERT: Ad 114 SER cc_start: 0.9329 (m) cc_final: 0.9120 (m) REVERT: Ad 125 ASP cc_start: 0.8995 (t70) cc_final: 0.8671 (t0) REVERT: Ad 136 ASP cc_start: 0.9449 (t70) cc_final: 0.8967 (t70) REVERT: BC 61 GLU cc_start: 0.8564 (mp0) cc_final: 0.8326 (mp0) REVERT: BC 77 LYS cc_start: 0.9439 (tttt) cc_final: 0.8958 (tttp) REVERT: BC 86 GLN cc_start: 0.9182 (mm-40) cc_final: 0.8458 (mm-40) REVERT: BC 90 LEU cc_start: 0.9676 (mt) cc_final: 0.9426 (mt) REVERT: BC 126 ARG cc_start: 0.8418 (OUTLIER) cc_final: 0.7652 (ttm-80) REVERT: BC 133 LYS cc_start: 0.9171 (tttm) cc_final: 0.8858 (tptm) REVERT: BC 150 TYR cc_start: 0.9189 (m-80) cc_final: 0.8780 (m-10) REVERT: BC 155 TYR cc_start: 0.9164 (t80) cc_final: 0.8741 (t80) REVERT: BC 157 LYS cc_start: 0.9086 (tptt) cc_final: 0.8858 (tppt) REVERT: BC 182 ARG cc_start: 0.8675 (ttm110) cc_final: 0.7757 (ttm110) REVERT: BC 185 LYS cc_start: 0.9237 (mtmm) cc_final: 0.8866 (mttp) REVERT: BC 190 GLN cc_start: 0.9188 (tt0) cc_final: 0.8727 (tp40) REVERT: BC 203 LYS cc_start: 0.9378 (ttpp) cc_final: 0.8558 (ttmm) REVERT: BC 209 MET cc_start: 0.9314 (mtt) cc_final: 0.9038 (mtm) REVERT: BC 258 ASN cc_start: 0.8692 (OUTLIER) cc_final: 0.8150 (p0) REVERT: BD 35 ASP cc_start: 0.8826 (t0) cc_final: 0.8403 (t70) REVERT: BD 40 LYS cc_start: 0.8651 (tttt) cc_final: 0.8247 (tttp) REVERT: BD 43 GLU cc_start: 0.9314 (tt0) cc_final: 0.8100 (mt-10) REVERT: BD 50 ASP cc_start: 0.8949 (p0) cc_final: 0.8066 (p0) REVERT: BD 54 GLU cc_start: 0.9127 (mt-10) cc_final: 0.8569 (mp0) REVERT: BD 57 LYS cc_start: 0.9071 (mttt) cc_final: 0.8784 (mmtp) REVERT: BD 69 ASN cc_start: 0.8918 (t0) cc_final: 0.8659 (t0) REVERT: BD 79 LEU cc_start: 0.9414 (mt) cc_final: 0.9190 (mt) REVERT: BD 93 GLU cc_start: 0.8007 (OUTLIER) cc_final: 0.7040 (tm-30) REVERT: BD 97 ARG cc_start: 0.8232 (mtp180) cc_final: 0.7865 (mmm-85) REVERT: BD 105 ARG cc_start: 0.8756 (ttm110) cc_final: 0.8105 (ttm110) REVERT: BD 109 LEU cc_start: 0.8480 (tp) cc_final: 0.8254 (tp) REVERT: BD 119 ILE cc_start: 0.9440 (OUTLIER) cc_final: 0.9195 (pp) REVERT: BD 126 GLU cc_start: 0.8705 (tp30) cc_final: 0.8338 (tp30) REVERT: BD 130 GLU cc_start: 0.8952 (mt-10) cc_final: 0.8323 (mt-10) REVERT: BD 135 ILE cc_start: 0.9801 (tt) cc_final: 0.9593 (tt) REVERT: BD 142 LYS cc_start: 0.9464 (mmmm) cc_final: 0.9237 (mttm) REVERT: BD 152 GLN cc_start: 0.9299 (mt0) cc_final: 0.8592 (pp30) REVERT: BD 156 LEU cc_start: 0.9374 (tp) cc_final: 0.8501 (tp) REVERT: BH 278 ASN cc_start: 0.9121 (t0) cc_final: 0.8443 (t0) REVERT: BH 297 VAL cc_start: 0.9582 (m) cc_final: 0.9382 (m) REVERT: BH 312 MET cc_start: 0.9159 (ptp) cc_final: 0.8958 (ptp) REVERT: BH 313 TYR cc_start: 0.9009 (m-80) cc_final: 0.7749 (m-80) REVERT: BH 315 ARG cc_start: 0.8993 (ttt90) cc_final: 0.8552 (ttt90) REVERT: BH 339 GLU cc_start: 0.8032 (tt0) cc_final: 0.7616 (tt0) REVERT: BK 50 ASP cc_start: 0.7114 (t0) cc_final: 0.6863 (t0) REVERT: BK 54 ILE cc_start: 0.9658 (pp) cc_final: 0.9237 (mt) REVERT: BK 55 LYS cc_start: 0.9391 (ttmm) cc_final: 0.9146 (ttmm) REVERT: BK 107 LYS cc_start: 0.9016 (ptpp) cc_final: 0.8239 (ptpt) REVERT: BK 119 TYR cc_start: 0.6771 (OUTLIER) cc_final: 0.6000 (p90) REVERT: BK 122 LYS cc_start: 0.9340 (mttp) cc_final: 0.8666 (tptp) REVERT: BK 123 TYR cc_start: 0.8303 (t80) cc_final: 0.8047 (t80) REVERT: BK 129 GLU cc_start: 0.8961 (tp30) cc_final: 0.8395 (mm-30) REVERT: BK 165 ILE cc_start: 0.6833 (mp) cc_final: 0.6443 (mt) REVERT: BK 181 GLU cc_start: 0.8788 (pm20) cc_final: 0.8039 (pm20) REVERT: Bd 36 ASP cc_start: 0.8611 (t70) cc_final: 0.8348 (t0) REVERT: Bd 52 MET cc_start: 0.9070 (tpp) cc_final: 0.8138 (tpt) REVERT: Bd 55 MET cc_start: 0.9093 (tmm) cc_final: 0.8787 (tmm) REVERT: Bd 59 GLU cc_start: 0.9048 (mt-10) cc_final: 0.7913 (mt-10) REVERT: Bd 107 ARG cc_start: 0.8253 (OUTLIER) cc_final: 0.7919 (ptt180) REVERT: Bd 114 SER cc_start: 0.8871 (m) cc_final: 0.8395 (m) REVERT: Bd 126 GLU cc_start: 0.8726 (tt0) cc_final: 0.8068 (tt0) REVERT: Bd 127 SER cc_start: 0.9345 (OUTLIER) cc_final: 0.8693 (p) REVERT: Bd 136 ASP cc_start: 0.8849 (t70) cc_final: 0.8548 (t0) REVERT: CC 60 LYS cc_start: 0.8945 (ptpt) cc_final: 0.8731 (ptpp) REVERT: CC 61 GLU cc_start: 0.7852 (tm-30) cc_final: 0.7577 (tm-30) REVERT: CC 77 LYS cc_start: 0.9202 (tttt) cc_final: 0.8452 (tttp) REVERT: CC 81 GLU cc_start: 0.8278 (OUTLIER) cc_final: 0.7595 (mp0) REVERT: CC 85 LYS cc_start: 0.9612 (ttmt) cc_final: 0.9185 (mtmm) REVERT: CC 86 GLN cc_start: 0.9185 (mm-40) cc_final: 0.8333 (mm-40) REVERT: CC 96 PHE cc_start: 0.9561 (m-80) cc_final: 0.9140 (m-10) REVERT: CC 102 GLU cc_start: 0.8167 (mm-30) cc_final: 0.7794 (mm-30) REVERT: CC 123 GLN cc_start: 0.9507 (mt0) cc_final: 0.7929 (mm-40) REVERT: CC 182 ARG cc_start: 0.8046 (ttm110) cc_final: 0.7308 (ttm110) REVERT: CC 190 GLN cc_start: 0.9234 (OUTLIER) cc_final: 0.8862 (tm-30) REVERT: CC 203 LYS cc_start: 0.9453 (ttpp) cc_final: 0.9239 (mtpp) REVERT: CC 214 LYS cc_start: 0.9354 (ttpt) cc_final: 0.8898 (ttmm) REVERT: CC 239 GLU cc_start: 0.9334 (OUTLIER) cc_final: 0.9024 (tt0) REVERT: CC 254 GLU cc_start: 0.9394 (pt0) cc_final: 0.8955 (pm20) REVERT: CC 255 LEU cc_start: 0.9195 (OUTLIER) cc_final: 0.8899 (mp) REVERT: CC 258 ASN cc_start: 0.9048 (p0) cc_final: 0.8450 (p0) REVERT: CC 261 GLU cc_start: 0.8511 (mp0) cc_final: 0.7731 (mp0) REVERT: CD 43 GLU cc_start: 0.8412 (pt0) cc_final: 0.8164 (pt0) REVERT: CD 50 ASP cc_start: 0.8604 (p0) cc_final: 0.7967 (p0) REVERT: CD 54 GLU cc_start: 0.8659 (OUTLIER) cc_final: 0.8370 (mp0) REVERT: CD 55 MET cc_start: 0.8769 (OUTLIER) cc_final: 0.6690 (ttp) REVERT: CD 57 LYS cc_start: 0.9242 (mttt) cc_final: 0.9003 (ttmt) REVERT: CD 68 ASP cc_start: 0.9269 (p0) cc_final: 0.8926 (p0) REVERT: CD 80 GLN cc_start: 0.9110 (mm110) cc_final: 0.8909 (mm-40) REVERT: CD 105 ARG cc_start: 0.9105 (OUTLIER) cc_final: 0.8583 (tpp80) REVERT: CD 126 GLU cc_start: 0.8931 (tp30) cc_final: 0.8619 (tp30) REVERT: CD 132 LEU cc_start: 0.9547 (mt) cc_final: 0.9230 (mt) REVERT: CD 133 ARG cc_start: 0.8883 (ttt-90) cc_final: 0.8528 (mtp85) REVERT: CD 136 ASP cc_start: 0.8924 (t70) cc_final: 0.8629 (t0) REVERT: CD 152 GLN cc_start: 0.9339 (mt0) cc_final: 0.8988 (pp30) REVERT: CD 156 LEU cc_start: 0.9435 (tp) cc_final: 0.9177 (tt) REVERT: CH 276 SER cc_start: 0.8833 (m) cc_final: 0.8459 (t) REVERT: CH 278 ASN cc_start: 0.8674 (t0) cc_final: 0.8201 (t0) REVERT: CH 279 ASP cc_start: 0.9182 (p0) cc_final: 0.8916 (p0) REVERT: CH 297 VAL cc_start: 0.9573 (m) cc_final: 0.9316 (m) REVERT: CH 311 LYS cc_start: 0.9642 (mmtm) cc_final: 0.9306 (mmmm) REVERT: CH 312 MET cc_start: 0.8738 (ptp) cc_final: 0.8444 (ptp) REVERT: CH 313 TYR cc_start: 0.9176 (m-80) cc_final: 0.8844 (m-80) REVERT: CH 329 MET cc_start: 0.7933 (mtt) cc_final: 0.7691 (mtt) REVERT: CH 339 GLU cc_start: 0.8618 (tt0) cc_final: 0.8414 (tt0) REVERT: CH 360 GLU cc_start: 0.7930 (mp0) cc_final: 0.7672 (mp0) REVERT: CK 55 LYS cc_start: 0.9272 (ttmm) cc_final: 0.8819 (tttp) REVERT: CK 59 ASP cc_start: 0.9262 (m-30) cc_final: 0.8927 (m-30) REVERT: CK 107 LYS cc_start: 0.9555 (ttpt) cc_final: 0.9250 (mttm) REVERT: CK 122 LYS cc_start: 0.9206 (mttp) cc_final: 0.8561 (tptp) REVERT: CK 157 GLN cc_start: 0.9009 (pt0) cc_final: 0.8323 (pm20) REVERT: CK 163 LYS cc_start: 0.9225 (mtpp) cc_final: 0.8926 (mtpp) REVERT: Cd 32 ASN cc_start: 0.9573 (m-40) cc_final: 0.9345 (m110) REVERT: Cd 54 GLU cc_start: 0.8995 (pp20) cc_final: 0.8464 (pp20) REVERT: Cd 55 MET cc_start: 0.9491 (tmm) cc_final: 0.9010 (tmm) REVERT: Cd 59 GLU cc_start: 0.9346 (mt-10) cc_final: 0.7832 (mt-10) REVERT: Cd 130 GLU cc_start: 0.8587 (mm-30) cc_final: 0.8214 (mm-30) REVERT: Cd 131 ILE cc_start: 0.9377 (OUTLIER) cc_final: 0.9135 (mt) REVERT: Cd 155 GLU cc_start: 0.8290 (pt0) cc_final: 0.7544 (pt0) REVERT: DC 77 LYS cc_start: 0.9587 (tttt) cc_final: 0.9327 (tttp) REVERT: DC 123 GLN cc_start: 0.9397 (mt0) cc_final: 0.9028 (mt0) REVERT: DC 133 LYS cc_start: 0.8872 (tttm) cc_final: 0.8493 (tttp) REVERT: DC 136 LYS cc_start: 0.9264 (mmmm) cc_final: 0.8972 (ttmm) REVERT: DC 181 GLU cc_start: 0.8806 (tm-30) cc_final: 0.8545 (tm-30) REVERT: DC 182 ARG cc_start: 0.8353 (ttm110) cc_final: 0.7957 (ttm110) REVERT: DC 185 LYS cc_start: 0.8989 (ptpp) cc_final: 0.8188 (mtmm) REVERT: DC 190 GLN cc_start: 0.9024 (OUTLIER) cc_final: 0.8789 (tp-100) REVERT: DC 203 LYS cc_start: 0.9574 (ttpp) cc_final: 0.9148 (ttmm) REVERT: DC 209 MET cc_start: 0.9331 (mtt) cc_final: 0.9094 (mtt) REVERT: DC 214 LYS cc_start: 0.9345 (ttpt) cc_final: 0.8474 (ttmm) REVERT: DC 254 GLU cc_start: 0.9338 (pt0) cc_final: 0.8651 (pm20) REVERT: DC 256 ASN cc_start: 0.8771 (OUTLIER) cc_final: 0.8497 (p0) REVERT: DC 258 ASN cc_start: 0.9171 (OUTLIER) cc_final: 0.8705 (p0) REVERT: DD 27 LYS cc_start: 0.9094 (mttp) cc_final: 0.8602 (mtpp) REVERT: DD 39 ILE cc_start: 0.8943 (mt) cc_final: 0.7747 (mt) REVERT: DD 40 LYS cc_start: 0.8462 (tttt) cc_final: 0.7669 (tttm) REVERT: DD 43 GLU cc_start: 0.8671 (mt-10) cc_final: 0.7006 (mt-10) REVERT: DD 52 MET cc_start: 0.9358 (mmt) cc_final: 0.9143 (mmm) REVERT: DD 54 GLU cc_start: 0.8793 (OUTLIER) cc_final: 0.8300 (mp0) REVERT: DD 55 MET cc_start: 0.9035 (ttp) cc_final: 0.8514 (ttp) REVERT: DD 57 LYS cc_start: 0.9575 (mttt) cc_final: 0.9312 (ttmt) REVERT: DD 80 GLN cc_start: 0.9466 (mm110) cc_final: 0.9179 (mm-40) REVERT: DD 92 GLU cc_start: 0.8946 (pm20) cc_final: 0.8724 (pm20) REVERT: DD 109 LEU cc_start: 0.8366 (tp) cc_final: 0.7954 (tp) REVERT: DD 124 LYS cc_start: 0.8629 (mmmt) cc_final: 0.8253 (mmmt) REVERT: DD 131 ILE cc_start: 0.9652 (mt) cc_final: 0.9332 (mm) REVERT: DD 134 ASP cc_start: 0.9087 (t0) cc_final: 0.8623 (t0) REVERT: DD 142 LYS cc_start: 0.9556 (OUTLIER) cc_final: 0.9248 (mmtm) REVERT: DD 155 GLU cc_start: 0.8085 (tt0) cc_final: 0.6872 (pt0) REVERT: DH 278 ASN cc_start: 0.9360 (t0) cc_final: 0.8292 (t0) REVERT: DH 279 ASP cc_start: 0.9388 (p0) cc_final: 0.9124 (p0) REVERT: DH 285 LEU cc_start: 0.9375 (tm) cc_final: 0.8958 (mt) REVERT: DH 311 LYS cc_start: 0.9447 (mttm) cc_final: 0.9191 (mttm) REVERT: DH 312 MET cc_start: 0.9276 (ptp) cc_final: 0.8814 (ptm) REVERT: DH 315 ARG cc_start: 0.8960 (ttt90) cc_final: 0.8507 (ttt90) REVERT: DH 353 LYS cc_start: 0.9529 (OUTLIER) cc_final: 0.8978 (tptm) REVERT: DH 356 GLN cc_start: 0.9082 (mt0) cc_final: 0.8779 (mt0) REVERT: DH 360 GLU cc_start: 0.7946 (mp0) cc_final: 0.7318 (mp0) REVERT: DK 74 TYR cc_start: 0.8506 (m-80) cc_final: 0.8253 (m-10) REVERT: DK 101 GLU cc_start: 0.8403 (mt-10) cc_final: 0.8174 (mp0) REVERT: DK 123 TYR cc_start: 0.8506 (t80) cc_final: 0.8290 (t80) REVERT: DK 129 GLU cc_start: 0.9228 (tp30) cc_final: 0.8588 (tp30) REVERT: DK 166 THR cc_start: 0.6845 (OUTLIER) cc_final: 0.6603 (p) REVERT: DK 181 GLU cc_start: 0.7795 (pm20) cc_final: 0.7310 (pm20) REVERT: Dd 30 ILE cc_start: 0.8977 (mm) cc_final: 0.8519 (mp) REVERT: Dd 54 GLU cc_start: 0.8298 (pp20) cc_final: 0.7535 (pp20) REVERT: Dd 55 MET cc_start: 0.9295 (tmm) cc_final: 0.8736 (tmm) REVERT: Dd 59 GLU cc_start: 0.9032 (mt-10) cc_final: 0.8370 (mt-10) REVERT: Dd 94 LEU cc_start: 0.9592 (tp) cc_final: 0.9307 (tp) REVERT: Dd 128 LEU cc_start: 0.9731 (mt) cc_final: 0.9496 (mt) REVERT: Dd 130 GLU cc_start: 0.8914 (mm-30) cc_final: 0.8624 (mm-30) REVERT: Dd 138 GLN cc_start: 0.9266 (tt0) cc_final: 0.8830 (tt0) REVERT: EC 77 LYS cc_start: 0.9466 (tttt) cc_final: 0.8546 (ttmm) REVERT: EC 81 GLU cc_start: 0.8851 (OUTLIER) cc_final: 0.8482 (mm-30) REVERT: EC 82 GLN cc_start: 0.9514 (tp40) cc_final: 0.9270 (tp40) REVERT: EC 86 GLN cc_start: 0.9391 (mm-40) cc_final: 0.8315 (mm-40) REVERT: EC 123 GLN cc_start: 0.9242 (mm-40) cc_final: 0.8709 (mm-40) REVERT: EC 136 LYS cc_start: 0.8722 (mmmm) cc_final: 0.8508 (mmmm) REVERT: EC 149 GLN cc_start: 0.9240 (mt0) cc_final: 0.8537 (mp10) REVERT: EC 185 LYS cc_start: 0.9398 (mtmm) cc_final: 0.9123 (mttp) REVERT: EC 199 ILE cc_start: 0.8870 (OUTLIER) cc_final: 0.8569 (mt) REVERT: EC 214 LYS cc_start: 0.9251 (ttpt) cc_final: 0.8781 (ttmt) REVERT: EC 218 MET cc_start: 0.9024 (mtt) cc_final: 0.8815 (mtm) REVERT: EC 263 ARG cc_start: 0.8155 (mmm160) cc_final: 0.7890 (mmm-85) REVERT: ED 55 MET cc_start: 0.9084 (ttp) cc_final: 0.8822 (tmm) REVERT: ED 71 LEU cc_start: 0.8911 (tp) cc_final: 0.8699 (tp) REVERT: ED 97 ARG cc_start: 0.8460 (mtp180) cc_final: 0.7861 (mmm-85) REVERT: ED 107 ARG cc_start: 0.8435 (mtm110) cc_final: 0.8062 (mtm-85) REVERT: ED 136 ASP cc_start: 0.8628 (t70) cc_final: 0.8272 (t0) REVERT: ED 151 SER cc_start: 0.9634 (OUTLIER) cc_final: 0.9407 (p) REVERT: ED 156 LEU cc_start: 0.9001 (tp) cc_final: 0.8091 (tp) REVERT: EH 278 ASN cc_start: 0.9268 (t0) cc_final: 0.8966 (t0) REVERT: EH 310 GLU cc_start: 0.8728 (mp0) cc_final: 0.8152 (mp0) REVERT: EH 353 LYS cc_start: 0.9262 (tptp) cc_final: 0.8954 (tppp) REVERT: EH 355 MET cc_start: 0.9164 (mtp) cc_final: 0.8369 (mtm) REVERT: EH 358 LYS cc_start: 0.9561 (ptmm) cc_final: 0.9340 (ptmm) REVERT: EK 55 LYS cc_start: 0.9327 (ttmm) cc_final: 0.9018 (tttp) REVERT: EK 62 LYS cc_start: 0.9387 (mttt) cc_final: 0.9064 (mttp) REVERT: EK 86 ASP cc_start: 0.8761 (OUTLIER) cc_final: 0.8434 (p0) REVERT: EK 100 ASN cc_start: 0.9079 (m-40) cc_final: 0.8867 (m-40) REVERT: EK 108 GLN cc_start: 0.9104 (mm-40) cc_final: 0.8841 (mm-40) REVERT: EK 163 LYS cc_start: 0.9226 (mtpp) cc_final: 0.8905 (mtpp) REVERT: EK 181 GLU cc_start: 0.7983 (pm20) cc_final: 0.6848 (pm20) REVERT: Ed 32 ASN cc_start: 0.9218 (m-40) cc_final: 0.8609 (m110) REVERT: Ed 55 MET cc_start: 0.8960 (tmm) cc_final: 0.8661 (tmm) REVERT: Ed 59 GLU cc_start: 0.9212 (mt-10) cc_final: 0.8689 (mt-10) REVERT: Ed 136 ASP cc_start: 0.9187 (t0) cc_final: 0.8884 (t0) REVERT: Ed 138 GLN cc_start: 0.9242 (tt0) cc_final: 0.8868 (tt0) REVERT: FC 77 LYS cc_start: 0.9332 (tttt) cc_final: 0.8589 (tttp) REVERT: FC 78 ILE cc_start: 0.9518 (mm) cc_final: 0.9285 (mm) REVERT: FC 81 GLU cc_start: 0.8964 (OUTLIER) cc_final: 0.8647 (pm20) REVERT: FC 82 GLN cc_start: 0.9356 (tp40) cc_final: 0.8997 (mm-40) REVERT: FC 86 GLN cc_start: 0.9262 (mm-40) cc_final: 0.8304 (mm-40) REVERT: FC 98 SER cc_start: 0.9385 (t) cc_final: 0.9174 (p) REVERT: FC 109 VAL cc_start: 0.9076 (t) cc_final: 0.8843 (t) REVERT: FC 123 GLN cc_start: 0.9249 (mm-40) cc_final: 0.8765 (mm-40) REVERT: FC 133 LYS cc_start: 0.9186 (tttm) cc_final: 0.8968 (tttp) REVERT: FC 149 GLN cc_start: 0.9182 (mt0) cc_final: 0.8624 (mp10) REVERT: FC 182 ARG cc_start: 0.8295 (ttm110) cc_final: 0.7786 (ttm110) REVERT: FC 185 LYS cc_start: 0.8985 (mtmm) cc_final: 0.8735 (mtmm) REVERT: FC 190 GLN cc_start: 0.9065 (OUTLIER) cc_final: 0.8650 (tm-30) REVERT: FC 211 LEU cc_start: 0.9727 (tt) cc_final: 0.9348 (tt) REVERT: FC 214 LYS cc_start: 0.9451 (ttpt) cc_final: 0.9231 (ttpp) REVERT: FD 27 LYS cc_start: 0.9092 (mttp) cc_final: 0.8891 (mmmm) REVERT: FD 35 ASP cc_start: 0.8914 (t0) cc_final: 0.8065 (t70) REVERT: FD 50 ASP cc_start: 0.9077 (p0) cc_final: 0.8730 (p0) REVERT: FD 53 LEU cc_start: 0.9464 (tt) cc_final: 0.9097 (tt) REVERT: FD 54 GLU cc_start: 0.9039 (OUTLIER) cc_final: 0.8560 (mp0) REVERT: FD 55 MET cc_start: 0.8772 (ppp) cc_final: 0.8372 (tmm) REVERT: FD 57 LYS cc_start: 0.9384 (mttt) cc_final: 0.8885 (mmtp) REVERT: FD 78 ASN cc_start: 0.9364 (m-40) cc_final: 0.9115 (p0) REVERT: FD 105 ARG cc_start: 0.8812 (ttm110) cc_final: 0.7962 (mtm-85) REVERT: FD 119 ILE cc_start: 0.9082 (OUTLIER) cc_final: 0.8609 (mm) REVERT: FD 123 THR cc_start: 0.9366 (OUTLIER) cc_final: 0.8456 (p) REVERT: FD 142 LYS cc_start: 0.9564 (mmmm) cc_final: 0.9354 (mttm) REVERT: FD 152 GLN cc_start: 0.9237 (mt0) cc_final: 0.8944 (pp30) REVERT: FH 278 ASN cc_start: 0.8385 (t0) cc_final: 0.7280 (t0) REVERT: FH 279 ASP cc_start: 0.9246 (p0) cc_final: 0.8953 (p0) REVERT: FH 282 LEU cc_start: 0.8650 (OUTLIER) cc_final: 0.8272 (mt) REVERT: FH 286 GLU cc_start: 0.8733 (mm-30) cc_final: 0.8403 (mm-30) REVERT: FH 309 ASN cc_start: 0.9500 (OUTLIER) cc_final: 0.9213 (p0) REVERT: FH 311 LYS cc_start: 0.9101 (mttm) cc_final: 0.8651 (mmmm) REVERT: FH 329 MET cc_start: 0.7681 (mtt) cc_final: 0.7465 (mtt) REVERT: FH 338 TYR cc_start: 0.8815 (m-80) cc_final: 0.8346 (m-80) REVERT: FH 339 GLU cc_start: 0.8971 (tt0) cc_final: 0.8413 (tt0) REVERT: FH 355 MET cc_start: 0.9077 (mtp) cc_final: 0.8594 (mtp) REVERT: FH 360 GLU cc_start: 0.8714 (mp0) cc_final: 0.8457 (mp0) REVERT: FK 55 LYS cc_start: 0.9414 (ttmm) cc_final: 0.8805 (ttmm) REVERT: FK 59 ASP cc_start: 0.8994 (m-30) cc_final: 0.8591 (m-30) REVERT: FK 62 LYS cc_start: 0.9588 (mttt) cc_final: 0.9216 (ttmm) REVERT: FK 76 ILE cc_start: 0.9635 (OUTLIER) cc_final: 0.9312 (mt) REVERT: FK 77 SER cc_start: 0.9460 (OUTLIER) cc_final: 0.8551 (p) REVERT: FK 86 ASP cc_start: 0.8899 (OUTLIER) cc_final: 0.8517 (p0) REVERT: FK 91 LEU cc_start: 0.8964 (mt) cc_final: 0.8699 (mm) REVERT: FK 100 ASN cc_start: 0.9046 (m-40) cc_final: 0.8682 (m-40) REVERT: FK 119 TYR cc_start: 0.6858 (OUTLIER) cc_final: 0.5962 (p90) REVERT: FK 122 LYS cc_start: 0.8764 (mmmm) cc_final: 0.8501 (tptp) REVERT: FK 129 GLU cc_start: 0.9049 (tp30) cc_final: 0.8584 (tp30) REVERT: FK 157 GLN cc_start: 0.8551 (pt0) cc_final: 0.8272 (pt0) REVERT: FK 162 ASP cc_start: 0.9105 (m-30) cc_final: 0.8792 (m-30) REVERT: FK 181 GLU cc_start: 0.8521 (pm20) cc_final: 0.7980 (pm20) REVERT: Fd 34 SER cc_start: 0.8714 (OUTLIER) cc_final: 0.8326 (m) REVERT: Fd 59 GLU cc_start: 0.9135 (mt-10) cc_final: 0.8617 (mt-10) REVERT: Fd 68 ASP cc_start: 0.8981 (p0) cc_final: 0.8651 (p0) REVERT: Fd 138 GLN cc_start: 0.9313 (tt0) cc_final: 0.8962 (tt0) REVERT: Fd 142 LYS cc_start: 0.9339 (OUTLIER) cc_final: 0.9103 (mtpp) REVERT: Fd 150 ASN cc_start: 0.8947 (p0) cc_final: 0.8703 (p0) REVERT: Fd 152 GLN cc_start: 0.8644 (mp10) cc_final: 0.8044 (mp10) REVERT: GC 72 LEU cc_start: 0.9729 (tp) cc_final: 0.9303 (tp) REVERT: GC 77 LYS cc_start: 0.9583 (tttt) cc_final: 0.8908 (tttm) REVERT: GC 78 ILE cc_start: 0.9624 (mm) cc_final: 0.9295 (mm) REVERT: GC 81 GLU cc_start: 0.8708 (mt-10) cc_final: 0.8229 (mp0) REVERT: GC 83 LEU cc_start: 0.9749 (mt) cc_final: 0.9519 (mt) REVERT: GC 123 GLN cc_start: 0.9226 (mt0) cc_final: 0.8823 (mp10) REVERT: GC 155 TYR cc_start: 0.9011 (t80) cc_final: 0.8723 (t80) REVERT: GC 157 LYS cc_start: 0.7673 (tptt) cc_final: 0.7406 (tptt) REVERT: GC 182 ARG cc_start: 0.8338 (ttm110) cc_final: 0.7778 (ttm110) REVERT: GC 185 LYS cc_start: 0.8983 (mtmm) cc_final: 0.8486 (mtmp) REVERT: GC 190 GLN cc_start: 0.8871 (OUTLIER) cc_final: 0.8132 (tm-30) REVERT: GC 197 GLU cc_start: 0.9013 (mt-10) cc_final: 0.8255 (mt-10) REVERT: GC 203 LYS cc_start: 0.9429 (ttpp) cc_final: 0.9071 (ttmm) REVERT: GC 214 LYS cc_start: 0.9185 (ttpt) cc_final: 0.8905 (ttmm) REVERT: GC 218 MET cc_start: 0.9078 (mtt) cc_final: 0.8776 (mtm) REVERT: GC 254 GLU cc_start: 0.9236 (pt0) cc_final: 0.8335 (pm20) REVERT: GD 26 LYS cc_start: 0.8877 (ptmt) cc_final: 0.8549 (ptpt) REVERT: GD 27 LYS cc_start: 0.9176 (mttp) cc_final: 0.8860 (mmmm) REVERT: GD 50 ASP cc_start: 0.8933 (p0) cc_final: 0.8621 (p0) REVERT: GD 54 GLU cc_start: 0.9098 (mt-10) cc_final: 0.8673 (mp0) REVERT: GD 71 LEU cc_start: 0.8886 (tp) cc_final: 0.8646 (tt) REVERT: GD 80 GLN cc_start: 0.9402 (mm110) cc_final: 0.8963 (mm110) REVERT: GD 100 LYS cc_start: 0.9468 (ptmm) cc_final: 0.8896 (pttt) REVERT: GD 105 ARG cc_start: 0.8571 (ttm110) cc_final: 0.8251 (mtm180) REVERT: GD 119 ILE cc_start: 0.9484 (mm) cc_final: 0.9205 (pt) REVERT: GD 133 ARG cc_start: 0.8576 (ttt-90) cc_final: 0.8354 (ttt-90) REVERT: GD 137 TYR cc_start: 0.8896 (t80) cc_final: 0.8560 (t80) REVERT: GH 278 ASN cc_start: 0.8911 (t0) cc_final: 0.8625 (t0) REVERT: GH 286 GLU cc_start: 0.8568 (mm-30) cc_final: 0.8176 (mm-30) REVERT: GH 295 ARG cc_start: 0.9044 (mtt90) cc_final: 0.8789 (mtm180) REVERT: GK 55 LYS cc_start: 0.9496 (ttmm) cc_final: 0.9166 (ttmm) REVERT: GK 57 MET cc_start: 0.9242 (mtm) cc_final: 0.9003 (mtp) REVERT: GK 62 LYS cc_start: 0.9125 (mttt) cc_final: 0.8809 (mttp) REVERT: GK 63 LYS cc_start: 0.9068 (mttm) cc_final: 0.8723 (mttp) REVERT: GK 65 ILE cc_start: 0.9239 (mm) cc_final: 0.9031 (mm) REVERT: GK 72 GLN cc_start: 0.9100 (mt0) cc_final: 0.8711 (mt0) REVERT: GK 74 TYR cc_start: 0.8610 (m-80) cc_final: 0.8188 (m-80) REVERT: GK 96 TYR cc_start: 0.9028 (m-80) cc_final: 0.8421 (m-80) REVERT: GK 102 ILE cc_start: 0.9409 (pt) cc_final: 0.9154 (pt) REVERT: GK 107 LYS cc_start: 0.9283 (ttmt) cc_final: 0.8925 (ttmt) REVERT: GK 122 LYS cc_start: 0.9136 (mttp) cc_final: 0.8875 (tptp) REVERT: GK 166 THR cc_start: 0.8421 (OUTLIER) cc_final: 0.8172 (p) REVERT: Gd 36 ASP cc_start: 0.8825 (OUTLIER) cc_final: 0.7954 (t0) REVERT: Gd 39 ILE cc_start: 0.9091 (mt) cc_final: 0.8884 (mm) REVERT: Gd 59 GLU cc_start: 0.9253 (mt-10) cc_final: 0.8743 (mt-10) REVERT: Gd 84 SER cc_start: 0.8216 (OUTLIER) cc_final: 0.7959 (t) REVERT: Gd 126 GLU cc_start: 0.8611 (tp30) cc_final: 0.8347 (mm-30) REVERT: Gd 127 SER cc_start: 0.9571 (OUTLIER) cc_final: 0.8956 (p) REVERT: Gd 136 ASP cc_start: 0.9160 (t70) cc_final: 0.8728 (t0) REVERT: Gd 138 GLN cc_start: 0.9274 (tt0) cc_final: 0.8887 (tt0) REVERT: Gd 152 GLN cc_start: 0.8628 (mp10) cc_final: 0.8398 (mm110) REVERT: HC 60 LYS cc_start: 0.9068 (ptpt) cc_final: 0.8809 (ptpp) REVERT: HC 77 LYS cc_start: 0.9435 (tttt) cc_final: 0.7883 (ttmt) REVERT: HC 81 GLU cc_start: 0.8722 (OUTLIER) cc_final: 0.8427 (pm20) REVERT: HC 112 GLU cc_start: 0.7904 (tt0) cc_final: 0.7678 (tt0) REVERT: HC 123 GLN cc_start: 0.9252 (mt0) cc_final: 0.8702 (mm-40) REVERT: HC 155 TYR cc_start: 0.9264 (t80) cc_final: 0.8929 (t80) REVERT: HC 157 LYS cc_start: 0.7740 (tptt) cc_final: 0.7157 (tppt) REVERT: HC 182 ARG cc_start: 0.8072 (ttm110) cc_final: 0.7585 (ttm110) REVERT: HC 185 LYS cc_start: 0.9039 (mtmm) cc_final: 0.8743 (mtmm) REVERT: HC 190 GLN cc_start: 0.9183 (tm-30) cc_final: 0.8615 (tm-30) REVERT: HC 203 LYS cc_start: 0.9358 (ttpp) cc_final: 0.8962 (ttpp) REVERT: HC 211 LEU cc_start: 0.9660 (tp) cc_final: 0.9421 (tp) REVERT: HC 212 TYR cc_start: 0.9317 (t80) cc_final: 0.9084 (t80) REVERT: HC 214 LYS cc_start: 0.9073 (ttpt) cc_final: 0.8427 (ttmm) REVERT: HC 254 GLU cc_start: 0.8722 (pt0) cc_final: 0.8320 (pm20) REVERT: HD 39 ILE cc_start: 0.9277 (pt) cc_final: 0.9022 (pt) REVERT: HD 41 LEU cc_start: 0.9233 (tp) cc_final: 0.8946 (tp) REVERT: HD 50 ASP cc_start: 0.8836 (p0) cc_final: 0.7773 (p0) REVERT: HD 54 GLU cc_start: 0.8742 (mp0) cc_final: 0.8120 (mp0) REVERT: HD 57 LYS cc_start: 0.9422 (OUTLIER) cc_final: 0.8881 (tttt) REVERT: HD 130 GLU cc_start: 0.9318 (mt-10) cc_final: 0.8730 (mt-10) REVERT: HD 137 TYR cc_start: 0.9308 (t80) cc_final: 0.8195 (t80) REVERT: HD 151 SER cc_start: 0.9624 (OUTLIER) cc_final: 0.9414 (p) REVERT: HD 152 GLN cc_start: 0.9408 (mt0) cc_final: 0.8906 (pp30) REVERT: HD 156 LEU cc_start: 0.9599 (tp) cc_final: 0.9229 (tp) REVERT: HH 297 VAL cc_start: 0.9590 (OUTLIER) cc_final: 0.8781 (m) REVERT: HH 341 GLN cc_start: 0.9113 (mm-40) cc_final: 0.8671 (mm110) REVERT: HH 360 GLU cc_start: 0.8808 (mp0) cc_final: 0.8025 (mp0) REVERT: HK 55 LYS cc_start: 0.9193 (ttmm) cc_final: 0.8585 (tptm) REVERT: HK 59 ASP cc_start: 0.8926 (m-30) cc_final: 0.8375 (m-30) REVERT: HK 62 LYS cc_start: 0.9424 (mttt) cc_final: 0.9207 (mmmm) REVERT: HK 66 LYS cc_start: 0.9188 (tptm) cc_final: 0.8924 (ttmm) REVERT: HK 70 VAL cc_start: 0.8481 (OUTLIER) cc_final: 0.8211 (t) REVERT: HK 91 LEU cc_start: 0.9450 (mt) cc_final: 0.9230 (mt) REVERT: HK 100 ASN cc_start: 0.9330 (m-40) cc_final: 0.8794 (m110) REVERT: HK 107 LYS cc_start: 0.9477 (mttp) cc_final: 0.9183 (mmtp) REVERT: HK 122 LYS cc_start: 0.9009 (tppp) cc_final: 0.8749 (tppt) REVERT: HK 147 GLN cc_start: 0.9020 (mm110) cc_final: 0.8725 (mm-40) REVERT: HK 180 VAL cc_start: 0.8682 (OUTLIER) cc_final: 0.8380 (p) REVERT: HK 181 GLU cc_start: 0.7885 (pm20) cc_final: 0.6962 (pm20) REVERT: Hd 52 MET cc_start: 0.9151 (tpp) cc_final: 0.8655 (mmm) REVERT: Hd 54 GLU cc_start: 0.8542 (pp20) cc_final: 0.8225 (pp20) REVERT: Hd 60 LYS cc_start: 0.9382 (OUTLIER) cc_final: 0.9075 (ttpt) REVERT: Hd 67 LYS cc_start: 0.8821 (OUTLIER) cc_final: 0.8602 (mtmt) REVERT: Hd 68 ASP cc_start: 0.8923 (p0) cc_final: 0.8698 (p0) REVERT: Hd 93 GLU cc_start: 0.8752 (mm-30) cc_final: 0.8441 (tt0) REVERT: Hd 97 ARG cc_start: 0.9101 (mtt-85) cc_final: 0.8732 (mtp85) REVERT: Hd 111 LYS cc_start: 0.8572 (pmtt) cc_final: 0.8259 (pmtt) REVERT: Hd 138 GLN cc_start: 0.9276 (tp40) cc_final: 0.9075 (tt0) REVERT: IC 123 GLN cc_start: 0.9304 (mt0) cc_final: 0.8681 (mm-40) REVERT: IC 126 ARG cc_start: 0.8547 (OUTLIER) cc_final: 0.8024 (ttt-90) REVERT: IC 133 LYS cc_start: 0.9028 (tttm) cc_final: 0.8387 (tttm) REVERT: IC 155 TYR cc_start: 0.9087 (t80) cc_final: 0.8776 (t80) REVERT: IC 182 ARG cc_start: 0.8435 (ttm110) cc_final: 0.7584 (ttm110) REVERT: IC 190 GLN cc_start: 0.9197 (tp40) cc_final: 0.8481 (tm-30) REVERT: IC 214 LYS cc_start: 0.9377 (ttpt) cc_final: 0.9114 (ttmm) REVERT: IC 256 ASN cc_start: 0.8915 (OUTLIER) cc_final: 0.8250 (p0) REVERT: ID 26 LYS cc_start: 0.8615 (ptmt) cc_final: 0.7971 (ptpt) REVERT: ID 50 ASP cc_start: 0.8727 (p0) cc_final: 0.7950 (p0) REVERT: ID 52 MET cc_start: 0.9198 (mmt) cc_final: 0.8786 (mmm) REVERT: ID 53 LEU cc_start: 0.9520 (tp) cc_final: 0.9135 (tp) REVERT: ID 54 GLU cc_start: 0.8791 (mt-10) cc_final: 0.8404 (mp0) REVERT: ID 55 MET cc_start: 0.9287 (ttp) cc_final: 0.8659 (ttp) REVERT: ID 57 LYS cc_start: 0.9393 (mttt) cc_final: 0.8842 (tppt) REVERT: ID 93 GLU cc_start: 0.8233 (tm-30) cc_final: 0.7415 (tm-30) REVERT: ID 95 THR cc_start: 0.9591 (p) cc_final: 0.9386 (p) REVERT: ID 105 ARG cc_start: 0.8901 (ttm110) cc_final: 0.8675 (ttm110) REVERT: ID 119 ILE cc_start: 0.9442 (mm) cc_final: 0.9074 (mm) REVERT: ID 134 ASP cc_start: 0.8898 (t0) cc_final: 0.8660 (t0) REVERT: ID 152 GLN cc_start: 0.9364 (mt0) cc_final: 0.8679 (mp10) REVERT: IH 278 ASN cc_start: 0.9411 (t0) cc_final: 0.8771 (t0) REVERT: IH 297 VAL cc_start: 0.9439 (OUTLIER) cc_final: 0.8002 (m) REVERT: IH 310 GLU cc_start: 0.8480 (mp0) cc_final: 0.8138 (mp0) REVERT: IH 339 GLU cc_start: 0.8935 (tt0) cc_final: 0.8696 (tt0) REVERT: IH 341 GLN cc_start: 0.9093 (mm-40) cc_final: 0.8863 (mm-40) REVERT: IH 358 LYS cc_start: 0.8444 (mmtm) cc_final: 0.8200 (mptt) REVERT: IH 360 GLU cc_start: 0.8403 (mp0) cc_final: 0.7796 (mp0) REVERT: IK 55 LYS cc_start: 0.9241 (ttmm) cc_final: 0.8996 (tttm) REVERT: IK 57 MET cc_start: 0.9112 (mtm) cc_final: 0.8885 (mtm) REVERT: IK 62 LYS cc_start: 0.9320 (mttt) cc_final: 0.8954 (mttm) REVERT: IK 66 LYS cc_start: 0.8976 (ttmm) cc_final: 0.8550 (ttmm) REVERT: IK 72 GLN cc_start: 0.8811 (mt0) cc_final: 0.8469 (mt0) REVERT: IK 100 ASN cc_start: 0.9109 (m-40) cc_final: 0.8465 (m110) REVERT: IK 101 GLU cc_start: 0.8369 (OUTLIER) cc_final: 0.8107 (mm-30) REVERT: IK 108 GLN cc_start: 0.9105 (mm-40) cc_final: 0.8722 (mm-40) REVERT: IK 122 LYS cc_start: 0.9251 (mttp) cc_final: 0.8652 (tptp) REVERT: IK 152 ARG cc_start: 0.8999 (OUTLIER) cc_final: 0.8545 (mmp80) REVERT: IK 156 THR cc_start: 0.8117 (OUTLIER) cc_final: 0.7784 (t) REVERT: IK 163 LYS cc_start: 0.9299 (mtpp) cc_final: 0.9092 (mtpp) REVERT: IK 181 GLU cc_start: 0.6960 (pm20) cc_final: 0.6591 (pm20) REVERT: Id 43 GLU cc_start: 0.8574 (pp20) cc_final: 0.8300 (pp20) REVERT: Id 54 GLU cc_start: 0.9001 (pp20) cc_final: 0.8550 (pp20) REVERT: Id 55 MET cc_start: 0.9553 (tmm) cc_final: 0.8975 (tmm) REVERT: Id 59 GLU cc_start: 0.9376 (mt-10) cc_final: 0.8740 (mt-10) REVERT: Id 80 GLN cc_start: 0.9285 (mm110) cc_final: 0.8909 (mm110) REVERT: Id 93 GLU cc_start: 0.8338 (tm-30) cc_final: 0.7883 (tp30) REVERT: Id 94 LEU cc_start: 0.9629 (tp) cc_final: 0.9365 (tp) REVERT: Id 111 LYS cc_start: 0.8889 (pmtt) cc_final: 0.8457 (pmtt) REVERT: Id 124 LYS cc_start: 0.9139 (tttt) cc_final: 0.8886 (ttpp) REVERT: Id 130 GLU cc_start: 0.9036 (mm-30) cc_final: 0.8460 (mm-30) REVERT: Id 136 ASP cc_start: 0.9023 (t70) cc_final: 0.8784 (t0) REVERT: Id 138 GLN cc_start: 0.9306 (tt0) cc_final: 0.9067 (tt0) REVERT: Id 150 ASN cc_start: 0.8760 (p0) cc_final: 0.8554 (p0) REVERT: Id 155 GLU cc_start: 0.8343 (pt0) cc_final: 0.8057 (pt0) REVERT: JC 77 LYS cc_start: 0.9530 (tttt) cc_final: 0.8729 (ttpp) REVERT: JC 81 GLU cc_start: 0.8806 (pt0) cc_final: 0.8583 (pt0) REVERT: JC 82 GLN cc_start: 0.9261 (tp40) cc_final: 0.8562 (mm-40) REVERT: JC 85 LYS cc_start: 0.9482 (ttmt) cc_final: 0.9056 (mtmm) REVERT: JC 123 GLN cc_start: 0.9329 (mt0) cc_final: 0.8714 (mp10) REVERT: JC 133 LYS cc_start: 0.8990 (tttm) cc_final: 0.8525 (ttmm) REVERT: JC 147 TRP cc_start: 0.8677 (p90) cc_final: 0.7966 (p90) REVERT: JC 155 TYR cc_start: 0.9196 (t80) cc_final: 0.8211 (t80) REVERT: JC 173 LYS cc_start: 0.6356 (OUTLIER) cc_final: 0.6107 (mtmm) REVERT: JC 185 LYS cc_start: 0.9208 (mtmm) cc_final: 0.8926 (mtmm) REVERT: JC 190 GLN cc_start: 0.9295 (OUTLIER) cc_final: 0.8712 (tp-100) REVERT: JC 197 GLU cc_start: 0.9023 (mt-10) cc_final: 0.8779 (mt-10) REVERT: JC 199 ILE cc_start: 0.9391 (OUTLIER) cc_final: 0.9076 (mm) REVERT: JC 204 GLU cc_start: 0.9453 (tt0) cc_final: 0.8972 (tt0) REVERT: JC 209 MET cc_start: 0.9446 (mtt) cc_final: 0.9195 (mtt) REVERT: JC 214 LYS cc_start: 0.9114 (ttpt) cc_final: 0.8710 (ttmm) REVERT: JC 218 MET cc_start: 0.9087 (mtt) cc_final: 0.8829 (mtm) REVERT: JC 220 MET cc_start: 0.9501 (mtt) cc_final: 0.9136 (mtt) REVERT: JC 239 GLU cc_start: 0.8560 (OUTLIER) cc_final: 0.7703 (tp30) REVERT: JC 254 GLU cc_start: 0.9331 (pt0) cc_final: 0.8646 (pm20) REVERT: JD 35 ASP cc_start: 0.8834 (t0) cc_final: 0.8448 (t0) REVERT: JD 39 ILE cc_start: 0.8683 (OUTLIER) cc_final: 0.7896 (pt) REVERT: JD 40 LYS cc_start: 0.8914 (tttt) cc_final: 0.8437 (mtpp) REVERT: JD 43 GLU cc_start: 0.8508 (mt-10) cc_final: 0.7651 (mt-10) REVERT: JD 54 GLU cc_start: 0.8471 (OUTLIER) cc_final: 0.8168 (mp0) REVERT: JD 55 MET cc_start: 0.9060 (ttp) cc_final: 0.7759 (tmm) REVERT: JD 59 GLU cc_start: 0.7322 (mt-10) cc_final: 0.6424 (mt-10) REVERT: JD 62 ILE cc_start: 0.9069 (OUTLIER) cc_final: 0.8816 (pp) REVERT: JD 71 LEU cc_start: 0.9085 (tp) cc_final: 0.8341 (tp) REVERT: JD 126 GLU cc_start: 0.8564 (OUTLIER) cc_final: 0.7921 (tp30) REVERT: JD 130 GLU cc_start: 0.9051 (mt-10) cc_final: 0.8688 (mt-10) REVERT: JD 133 ARG cc_start: 0.8489 (ttt-90) cc_final: 0.7955 (ttm-80) REVERT: JD 152 GLN cc_start: 0.9103 (mt0) cc_final: 0.8807 (mp10) REVERT: JD 156 LEU cc_start: 0.9619 (tp) cc_final: 0.9136 (tp) REVERT: JH 297 VAL cc_start: 0.9484 (m) cc_final: 0.9173 (m) REVERT: JH 313 TYR cc_start: 0.9085 (m-80) cc_final: 0.8827 (m-80) REVERT: JH 341 GLN cc_start: 0.8253 (mm-40) cc_final: 0.7833 (mm-40) REVERT: JH 360 GLU cc_start: 0.8134 (mp0) cc_final: 0.7616 (mp0) REVERT: JK 55 LYS cc_start: 0.9391 (ttmm) cc_final: 0.9155 (tttm) REVERT: JK 62 LYS cc_start: 0.9347 (mttt) cc_final: 0.9135 (mttm) REVERT: JK 96 TYR cc_start: 0.8981 (m-80) cc_final: 0.7954 (m-80) REVERT: JK 122 LYS cc_start: 0.8734 (OUTLIER) cc_final: 0.8236 (tptp) REVERT: JK 129 GLU cc_start: 0.8614 (tp30) cc_final: 0.8235 (tp30) REVERT: JK 181 GLU cc_start: 0.8410 (OUTLIER) cc_final: 0.7582 (pm20) REVERT: Jd 32 ASN cc_start: 0.9427 (m-40) cc_final: 0.9003 (m110) REVERT: Jd 41 LEU cc_start: 0.9707 (mt) cc_final: 0.9347 (mt) REVERT: Jd 43 GLU cc_start: 0.8830 (OUTLIER) cc_final: 0.8008 (pm20) REVERT: Jd 54 GLU cc_start: 0.8716 (pp20) cc_final: 0.8030 (pp20) REVERT: Jd 59 GLU cc_start: 0.8702 (mt-10) cc_final: 0.7666 (mt-10) REVERT: Jd 92 GLU cc_start: 0.8688 (tm-30) cc_final: 0.8378 (tm-30) REVERT: Jd 93 GLU cc_start: 0.8637 (tm-30) cc_final: 0.8015 (tp30) REVERT: Jd 126 GLU cc_start: 0.8882 (mm-30) cc_final: 0.8350 (mm-30) REVERT: Jd 128 LEU cc_start: 0.9324 (mt) cc_final: 0.9103 (mt) REVERT: Jd 130 GLU cc_start: 0.8954 (mm-30) cc_final: 0.8468 (tm-30) REVERT: Jd 134 ASP cc_start: 0.8784 (p0) cc_final: 0.8539 (p0) REVERT: Jd 136 ASP cc_start: 0.9382 (t70) cc_final: 0.9001 (t0) REVERT: Jd 138 GLN cc_start: 0.9436 (tt0) cc_final: 0.9122 (tt0) REVERT: Jd 150 ASN cc_start: 0.8749 (p0) cc_final: 0.8543 (p0) REVERT: KC 77 LYS cc_start: 0.9150 (tttt) cc_final: 0.8907 (tttp) REVERT: KC 81 GLU cc_start: 0.8507 (mt-10) cc_final: 0.8109 (mm-30) REVERT: KC 149 GLN cc_start: 0.9047 (mt0) cc_final: 0.8696 (mp10) REVERT: KC 157 LYS cc_start: 0.8442 (tptm) cc_final: 0.8132 (tppt) REVERT: KC 182 ARG cc_start: 0.7870 (ttm110) cc_final: 0.7503 (ttm110) REVERT: KC 199 ILE cc_start: 0.9752 (OUTLIER) cc_final: 0.9531 (mm) REVERT: KC 203 LYS cc_start: 0.9284 (ttpp) cc_final: 0.8962 (ttpp) REVERT: KC 209 MET cc_start: 0.9282 (mtt) cc_final: 0.8991 (mtm) REVERT: KC 211 LEU cc_start: 0.9469 (OUTLIER) cc_final: 0.9013 (tp) REVERT: KC 214 LYS cc_start: 0.9182 (ttpt) cc_final: 0.8717 (ttmt) REVERT: KC 220 MET cc_start: 0.9131 (mtt) cc_final: 0.8456 (mmt) REVERT: KD 31 ASN cc_start: 0.8977 (p0) cc_final: 0.8772 (p0) REVERT: KD 35 ASP cc_start: 0.8520 (t0) cc_final: 0.8292 (t70) REVERT: KD 39 ILE cc_start: 0.9100 (OUTLIER) cc_final: 0.8775 (mp) REVERT: KD 40 LYS cc_start: 0.8938 (tttt) cc_final: 0.8302 (tttp) REVERT: KD 43 GLU cc_start: 0.8769 (mt-10) cc_final: 0.8359 (mt-10) REVERT: KD 50 ASP cc_start: 0.8578 (p0) cc_final: 0.8361 (p0) REVERT: KD 54 GLU cc_start: 0.9007 (mp0) cc_final: 0.8488 (mp0) REVERT: KD 55 MET cc_start: 0.8630 (ttp) cc_final: 0.7431 (tmm) REVERT: KD 67 LYS cc_start: 0.9363 (ttpp) cc_final: 0.9151 (ttmm) REVERT: KD 97 ARG cc_start: 0.8433 (mtp180) cc_final: 0.8189 (mtp-110) REVERT: KD 100 LYS cc_start: 0.9395 (ttpt) cc_final: 0.8801 (ttpt) REVERT: KD 105 ARG cc_start: 0.8867 (ttm110) cc_final: 0.8624 (mtm-85) REVERT: KD 109 LEU cc_start: 0.8586 (tp) cc_final: 0.8143 (tp) REVERT: KD 119 ILE cc_start: 0.9044 (mm) cc_final: 0.8513 (pt) REVERT: KD 130 GLU cc_start: 0.9241 (mt-10) cc_final: 0.8912 (mt-10) REVERT: KD 135 ILE cc_start: 0.9671 (pt) cc_final: 0.9407 (pt) REVERT: KD 136 ASP cc_start: 0.8649 (t70) cc_final: 0.8236 (t0) REVERT: KD 152 GLN cc_start: 0.9344 (mt0) cc_final: 0.8840 (mp10) REVERT: KD 156 LEU cc_start: 0.9094 (tp) cc_final: 0.8247 (tt) REVERT: KH 278 ASN cc_start: 0.9102 (t0) cc_final: 0.8580 (t0) REVERT: KH 279 ASP cc_start: 0.9139 (p0) cc_final: 0.8732 (p0) REVERT: KH 286 GLU cc_start: 0.8734 (mm-30) cc_final: 0.8489 (mt-10) REVERT: KH 294 ARG cc_start: 0.9196 (ttm170) cc_final: 0.8990 (ttp80) REVERT: KH 302 ASP cc_start: 0.9017 (t0) cc_final: 0.8601 (t70) REVERT: KH 315 ARG cc_start: 0.9087 (ttt90) cc_final: 0.8335 (ttt180) REVERT: KK 62 LYS cc_start: 0.9021 (mttt) cc_final: 0.8583 (mtmt) REVERT: KK 65 ILE cc_start: 0.8680 (mm) cc_final: 0.8358 (mm) REVERT: KK 72 GLN cc_start: 0.8745 (mt0) cc_final: 0.8129 (mt0) REVERT: KK 101 GLU cc_start: 0.8745 (OUTLIER) cc_final: 0.8386 (pm20) REVERT: KK 129 GLU cc_start: 0.9103 (tp30) cc_final: 0.8529 (tp30) REVERT: KK 155 PHE cc_start: 0.9102 (m-80) cc_final: 0.8756 (m-80) REVERT: KK 163 LYS cc_start: 0.9633 (mtpp) cc_final: 0.9217 (mtpp) REVERT: KK 181 GLU cc_start: 0.8010 (pm20) cc_final: 0.7460 (pm20) REVERT: Kd 32 ASN cc_start: 0.9232 (m-40) cc_final: 0.9007 (m110) REVERT: Kd 52 MET cc_start: 0.9096 (tpp) cc_final: 0.8658 (mmm) REVERT: Kd 59 GLU cc_start: 0.9049 (mt-10) cc_final: 0.8305 (mt-10) REVERT: Kd 79 LEU cc_start: 0.9649 (tp) cc_final: 0.9428 (tp) REVERT: Kd 118 LEU cc_start: 0.9444 (mt) cc_final: 0.9218 (mm) REVERT: Kd 121 ILE cc_start: 0.9262 (mm) cc_final: 0.8998 (mm) REVERT: Kd 126 GLU cc_start: 0.8929 (pm20) cc_final: 0.8528 (pm20) REVERT: Kd 128 LEU cc_start: 0.9458 (mt) cc_final: 0.9210 (mt) REVERT: Kd 130 GLU cc_start: 0.8890 (mm-30) cc_final: 0.8432 (mm-30) REVERT: Kd 138 GLN cc_start: 0.9258 (tt0) cc_final: 0.8899 (tt0) REVERT: Kd 158 TYR cc_start: 0.9206 (m-80) cc_final: 0.8859 (m-80) REVERT: LC 77 LYS cc_start: 0.9513 (tttt) cc_final: 0.9246 (tttp) REVERT: LC 82 GLN cc_start: 0.9383 (tp40) cc_final: 0.9171 (tp-100) REVERT: LC 85 LYS cc_start: 0.9513 (ttmt) cc_final: 0.9210 (ttmm) REVERT: LC 94 TYR cc_start: 0.9383 (m-80) cc_final: 0.8665 (m-80) REVERT: LC 123 GLN cc_start: 0.9158 (mt0) cc_final: 0.8677 (mp10) REVERT: LC 133 LYS cc_start: 0.8745 (tttm) cc_final: 0.8328 (ttmt) REVERT: LC 182 ARG cc_start: 0.8526 (ttm110) cc_final: 0.7796 (ttm110) REVERT: LC 185 LYS cc_start: 0.9392 (OUTLIER) cc_final: 0.9080 (mtmm) REVERT: LD 26 LYS cc_start: 0.8998 (ptmt) cc_final: 0.8585 (ptpt) REVERT: LD 27 LYS cc_start: 0.9176 (mttp) cc_final: 0.8912 (mmmm) REVERT: LD 40 LYS cc_start: 0.9226 (mttt) cc_final: 0.8976 (mttm) REVERT: LD 43 GLU cc_start: 0.8708 (pt0) cc_final: 0.8457 (pt0) REVERT: LD 55 MET cc_start: 0.8760 (ttp) cc_final: 0.8356 (ttp) REVERT: LD 57 LYS cc_start: 0.9493 (mttt) cc_final: 0.9154 (mmtp) REVERT: LD 68 ASP cc_start: 0.8825 (p0) cc_final: 0.8620 (p0) REVERT: LD 69 ASN cc_start: 0.8598 (t0) cc_final: 0.8326 (t0) REVERT: LD 95 THR cc_start: 0.9547 (p) cc_final: 0.8491 (p) REVERT: LD 100 LYS cc_start: 0.9371 (ttpt) cc_final: 0.9142 (ttpt) REVERT: LD 105 ARG cc_start: 0.8568 (ttm110) cc_final: 0.8358 (ttm110) REVERT: LD 106 PHE cc_start: 0.8880 (t80) cc_final: 0.8606 (t80) REVERT: LD 136 ASP cc_start: 0.8624 (t0) cc_final: 0.8356 (t0) REVERT: LD 152 GLN cc_start: 0.9334 (mt0) cc_final: 0.8882 (mp10) REVERT: LH 279 ASP cc_start: 0.9272 (p0) cc_final: 0.9065 (p0) REVERT: LH 286 GLU cc_start: 0.8485 (OUTLIER) cc_final: 0.7936 (pt0) REVERT: LH 297 VAL cc_start: 0.9360 (OUTLIER) cc_final: 0.8873 (m) REVERT: LH 313 TYR cc_start: 0.8849 (m-80) cc_final: 0.8528 (m-80) REVERT: LH 315 ARG cc_start: 0.9088 (ttt90) cc_final: 0.8753 (ttp80) REVERT: LH 339 GLU cc_start: 0.8469 (tt0) cc_final: 0.8162 (tt0) REVERT: LH 355 MET cc_start: 0.8664 (mtp) cc_final: 0.8199 (mtp) REVERT: LK 62 LYS cc_start: 0.9481 (mttt) cc_final: 0.9241 (ttmm) REVERT: LK 65 ILE cc_start: 0.9490 (mm) cc_final: 0.9287 (mm) REVERT: LK 100 ASN cc_start: 0.9183 (m-40) cc_final: 0.8833 (m-40) REVERT: LK 122 LYS cc_start: 0.9477 (mttp) cc_final: 0.9040 (tptm) REVERT: LK 154 ILE cc_start: 0.9499 (mt) cc_final: 0.9266 (mm) REVERT: LK 163 LYS cc_start: 0.9446 (mtpp) cc_final: 0.9231 (mtpp) REVERT: LK 181 GLU cc_start: 0.7851 (pm20) cc_final: 0.7147 (pm20) REVERT: Ld 52 MET cc_start: 0.8869 (tpp) cc_final: 0.8633 (tpp) REVERT: Ld 59 GLU cc_start: 0.8926 (mt-10) cc_final: 0.8177 (mt-10) REVERT: Ld 79 LEU cc_start: 0.9692 (tp) cc_final: 0.9424 (tp) REVERT: Ld 111 LYS cc_start: 0.8468 (mptt) cc_final: 0.8136 (mptt) REVERT: Ld 126 GLU cc_start: 0.8276 (tp30) cc_final: 0.7685 (tp30) REVERT: Ld 130 GLU cc_start: 0.8618 (mm-30) cc_final: 0.8131 (mm-30) REVERT: Ld 138 GLN cc_start: 0.9386 (tt0) cc_final: 0.8799 (tt0) REVERT: Ld 150 ASN cc_start: 0.8892 (p0) cc_final: 0.8474 (p0) REVERT: MC 60 LYS cc_start: 0.9114 (ptpt) cc_final: 0.8512 (ptpp) REVERT: MC 69 GLN cc_start: 0.7983 (mm-40) cc_final: 0.7678 (pm20) REVERT: MC 77 LYS cc_start: 0.9323 (tttt) cc_final: 0.8958 (tttp) REVERT: MC 90 LEU cc_start: 0.9719 (mt) cc_final: 0.9486 (mt) REVERT: MC 91 ASP cc_start: 0.9075 (OUTLIER) cc_final: 0.8802 (m-30) REVERT: MC 94 TYR cc_start: 0.9732 (m-80) cc_final: 0.9528 (m-10) REVERT: MC 123 GLN cc_start: 0.9194 (mt0) cc_final: 0.8094 (mm-40) REVERT: MC 136 LYS cc_start: 0.9092 (mmmm) cc_final: 0.8817 (ttmm) REVERT: MC 141 ILE cc_start: 0.9238 (tp) cc_final: 0.8773 (pt) REVERT: MC 157 LYS cc_start: 0.8288 (tptt) cc_final: 0.7977 (tptt) REVERT: MC 177 CYS cc_start: 0.8572 (OUTLIER) cc_final: 0.8006 (t) REVERT: MC 182 ARG cc_start: 0.8635 (ttm110) cc_final: 0.8429 (ttm110) REVERT: MC 190 GLN cc_start: 0.9059 (tp40) cc_final: 0.8367 (tp40) REVERT: MC 203 LYS cc_start: 0.9579 (ttpp) cc_final: 0.9223 (ttmm) REVERT: MC 214 LYS cc_start: 0.9224 (ttpt) cc_final: 0.8720 (ttmm) REVERT: MD 35 ASP cc_start: 0.8616 (t0) cc_final: 0.8101 (t70) REVERT: MD 55 MET cc_start: 0.8636 (ttp) cc_final: 0.8352 (ttp) REVERT: MD 59 GLU cc_start: 0.7366 (mt-10) cc_final: 0.6760 (mt-10) REVERT: MD 68 ASP cc_start: 0.9106 (p0) cc_final: 0.8883 (p0) REVERT: MD 119 ILE cc_start: 0.9382 (mm) cc_final: 0.9075 (mt) REVERT: MD 123 THR cc_start: 0.9394 (OUTLIER) cc_final: 0.9097 (p) REVERT: MD 126 GLU cc_start: 0.8312 (OUTLIER) cc_final: 0.7190 (tp30) REVERT: MD 131 ILE cc_start: 0.9674 (mt) cc_final: 0.9212 (mt) REVERT: MD 152 GLN cc_start: 0.9244 (mt0) cc_final: 0.8744 (mp10) REVERT: MD 156 LEU cc_start: 0.9585 (tp) cc_final: 0.9342 (tp) REVERT: MH 286 GLU cc_start: 0.9166 (mm-30) cc_final: 0.8402 (mp0) REVERT: MH 297 VAL cc_start: 0.9361 (OUTLIER) cc_final: 0.8949 (m) REVERT: MH 313 TYR cc_start: 0.9050 (m-80) cc_final: 0.8746 (m-80) REVERT: MH 315 ARG cc_start: 0.9164 (ttt90) cc_final: 0.8505 (ttt90) REVERT: MH 338 TYR cc_start: 0.9321 (m-80) cc_final: 0.8916 (m-80) REVERT: MH 342 LYS cc_start: 0.9119 (OUTLIER) cc_final: 0.8907 (pttp) REVERT: MK 50 ASP cc_start: 0.8465 (OUTLIER) cc_final: 0.8181 (p0) REVERT: MK 55 LYS cc_start: 0.9283 (ttmm) cc_final: 0.9045 (ttmm) REVERT: MK 66 LYS cc_start: 0.9228 (tppt) cc_final: 0.8852 (tppt) REVERT: MK 100 ASN cc_start: 0.9442 (m-40) cc_final: 0.9223 (m-40) REVERT: MK 122 LYS cc_start: 0.9062 (OUTLIER) cc_final: 0.8783 (tptp) REVERT: MK 157 GLN cc_start: 0.8773 (pt0) cc_final: 0.8498 (pt0) REVERT: MK 168 TYR cc_start: 0.8729 (t80) cc_final: 0.8333 (t80) REVERT: MK 181 GLU cc_start: 0.7860 (pm20) cc_final: 0.7357 (pm20) REVERT: Md 32 ASN cc_start: 0.9004 (m-40) cc_final: 0.8306 (m110) REVERT: Md 54 GLU cc_start: 0.8392 (pp20) cc_final: 0.7745 (pp20) REVERT: Md 82 ARG cc_start: 0.9026 (OUTLIER) cc_final: 0.8002 (ptp-110) REVERT: Md 93 GLU cc_start: 0.8783 (tm-30) cc_final: 0.8356 (tp30) REVERT: Md 97 ARG cc_start: 0.9207 (mtt-85) cc_final: 0.8817 (mmm-85) REVERT: Md 109 LEU cc_start: 0.8838 (mt) cc_final: 0.8620 (mp) REVERT: Md 125 ASP cc_start: 0.8551 (t0) cc_final: 0.8081 (t0) REVERT: Md 127 SER cc_start: 0.9703 (OUTLIER) cc_final: 0.9473 (t) REVERT: Md 130 GLU cc_start: 0.8774 (mm-30) cc_final: 0.8291 (mm-30) REVERT: Md 136 ASP cc_start: 0.9227 (t70) cc_final: 0.9016 (t0) REVERT: Md 151 SER cc_start: 0.9317 (OUTLIER) cc_final: 0.9035 (p) REVERT: N 104 LYS cc_start: 0.9270 (tptt) cc_final: 0.8746 (tptp) REVERT: N 111 LYS cc_start: 0.9417 (tttm) cc_final: 0.9095 (mmtt) REVERT: N 115 GLN cc_start: 0.8853 (tt0) cc_final: 0.8466 (tt0) REVERT: N 118 GLU cc_start: 0.8555 (mm-30) cc_final: 0.7978 (tp30) REVERT: N 125 LEU cc_start: 0.9202 (mt) cc_final: 0.8875 (mp) REVERT: N 136 SER cc_start: 0.9445 (t) cc_final: 0.9209 (p) REVERT: N 140 LEU cc_start: 0.9083 (mt) cc_final: 0.8805 (mm) REVERT: N 142 GLU cc_start: 0.5593 (mm-30) cc_final: 0.5224 (tp30) REVERT: N 170 ASP cc_start: 0.8576 (p0) cc_final: 0.7771 (p0) REVERT: N 178 LYS cc_start: 0.8629 (mtmt) cc_final: 0.8154 (mttt) REVERT: N 183 GLN cc_start: 0.8506 (tp40) cc_final: 0.7975 (tp40) REVERT: N 206 GLU cc_start: 0.8792 (tp30) cc_final: 0.8207 (tm-30) REVERT: N 210 ASP cc_start: 0.9039 (OUTLIER) cc_final: 0.8771 (p0) REVERT: O 104 LYS cc_start: 0.9067 (tptt) cc_final: 0.8238 (tptp) REVERT: O 113 ASP cc_start: 0.8322 (t70) cc_final: 0.8088 (t0) REVERT: O 131 LYS cc_start: 0.8659 (mtpp) cc_final: 0.7856 (tptt) REVERT: O 132 TYR cc_start: 0.8363 (m-80) cc_final: 0.7900 (m-10) REVERT: O 134 MET cc_start: 0.7356 (mtm) cc_final: 0.7128 (mtp) REVERT: O 142 GLU cc_start: 0.6341 (mm-30) cc_final: 0.5866 (tp30) REVERT: O 145 TYR cc_start: 0.8062 (p90) cc_final: 0.7760 (p90) REVERT: O 156 ASN cc_start: 0.9151 (m-40) cc_final: 0.8869 (m-40) REVERT: O 180 LYS cc_start: 0.9444 (mtmt) cc_final: 0.8843 (ttpt) REVERT: O 201 LYS cc_start: 0.8334 (mmtt) cc_final: 0.7988 (mmmt) REVERT: O 206 GLU cc_start: 0.8595 (tp30) cc_final: 0.7570 (tm-30) REVERT: O 217 ASN cc_start: 0.8824 (m-40) cc_final: 0.8043 (m-40) REVERT: O 226 ASN cc_start: 0.8420 (OUTLIER) cc_final: 0.7615 (m-40) REVERT: P 104 LYS cc_start: 0.9349 (tptt) cc_final: 0.8967 (tptp) REVERT: P 118 GLU cc_start: 0.8050 (mm-30) cc_final: 0.7785 (tp30) REVERT: P 132 TYR cc_start: 0.8750 (m-80) cc_final: 0.8435 (m-10) REVERT: P 149 ASN cc_start: 0.9413 (m110) cc_final: 0.9049 (m110) REVERT: P 156 ASN cc_start: 0.9330 (m-40) cc_final: 0.9025 (m-40) REVERT: P 169 THR cc_start: 0.9221 (OUTLIER) cc_final: 0.8885 (p) REVERT: P 170 ASP cc_start: 0.8721 (p0) cc_final: 0.8236 (p0) REVERT: P 171 ASN cc_start: 0.9423 (p0) cc_final: 0.9160 (p0) REVERT: P 178 LYS cc_start: 0.8987 (mttt) cc_final: 0.8276 (mttp) REVERT: P 180 LYS cc_start: 0.9326 (mtmt) cc_final: 0.8420 (ttpt) REVERT: P 204 LYS cc_start: 0.9202 (tmtt) cc_final: 0.8889 (tptm) REVERT: P 210 ASP cc_start: 0.9173 (OUTLIER) cc_final: 0.8940 (p0) REVERT: P 217 ASN cc_start: 0.8924 (m-40) cc_final: 0.8498 (m-40) REVERT: Q 104 LYS cc_start: 0.9428 (tptt) cc_final: 0.8952 (tptp) REVERT: Q 118 GLU cc_start: 0.8250 (mm-30) cc_final: 0.7876 (tp30) REVERT: Q 131 LYS cc_start: 0.8488 (mtpp) cc_final: 0.8217 (mttm) REVERT: Q 134 MET cc_start: 0.8295 (mtm) cc_final: 0.7189 (mtm) REVERT: Q 140 LEU cc_start: 0.8902 (mt) cc_final: 0.8518 (mm) REVERT: Q 156 ASN cc_start: 0.9062 (m-40) cc_final: 0.8805 (m-40) REVERT: Q 170 ASP cc_start: 0.8745 (p0) cc_final: 0.8273 (p0) REVERT: Q 180 LYS cc_start: 0.9319 (mtmt) cc_final: 0.8604 (pttp) REVERT: Q 203 LEU cc_start: 0.8930 (mt) cc_final: 0.8522 (mp) REVERT: Q 206 GLU cc_start: 0.8597 (tp30) cc_final: 0.8057 (tm-30) REVERT: Q 217 ASN cc_start: 0.8731 (m-40) cc_final: 0.8399 (m-40) REVERT: R 107 ARG cc_start: 0.8962 (ttp80) cc_final: 0.8593 (tpp80) REVERT: R 112 GLN cc_start: 0.8459 (mt0) cc_final: 0.7574 (mt0) REVERT: R 113 ASP cc_start: 0.8837 (p0) cc_final: 0.8252 (p0) REVERT: R 118 GLU cc_start: 0.8774 (mm-30) cc_final: 0.8260 (tp30) REVERT: R 131 LYS cc_start: 0.9212 (mtpp) cc_final: 0.8418 (tptt) REVERT: R 134 MET cc_start: 0.8435 (mtm) cc_final: 0.8128 (mtm) REVERT: R 156 ASN cc_start: 0.9413 (m-40) cc_final: 0.9125 (m110) REVERT: R 169 THR cc_start: 0.9292 (OUTLIER) cc_final: 0.8852 (t) REVERT: R 180 LYS cc_start: 0.9366 (mtmt) cc_final: 0.8515 (ttpp) REVERT: R 183 GLN cc_start: 0.9048 (tp40) cc_final: 0.8776 (tp40) REVERT: R 203 LEU cc_start: 0.9494 (mt) cc_final: 0.9233 (mt) REVERT: R 206 GLU cc_start: 0.9025 (tp30) cc_final: 0.8296 (tm-30) REVERT: R 208 TYR cc_start: 0.9160 (m-80) cc_final: 0.8597 (m-80) REVERT: R 210 ASP cc_start: 0.8846 (p0) cc_final: 0.8600 (p0) REVERT: S 103 ARG cc_start: 0.8616 (ttm-80) cc_final: 0.8397 (ptt90) REVERT: S 104 LYS cc_start: 0.9053 (tptt) cc_final: 0.8565 (tppt) REVERT: S 107 ARG cc_start: 0.8880 (ttp80) cc_final: 0.8320 (tpp80) REVERT: S 113 ASP cc_start: 0.8680 (p0) cc_final: 0.8408 (p0) REVERT: S 131 LYS cc_start: 0.8936 (mtpp) cc_final: 0.8499 (mttp) REVERT: S 149 ASN cc_start: 0.9125 (m110) cc_final: 0.8904 (m110) REVERT: S 156 ASN cc_start: 0.9207 (m-40) cc_final: 0.8909 (m110) REVERT: S 169 THR cc_start: 0.9358 (p) cc_final: 0.9022 (p) REVERT: S 170 ASP cc_start: 0.9256 (p0) cc_final: 0.8716 (p0) REVERT: S 178 LYS cc_start: 0.8826 (mtmt) cc_final: 0.8139 (mtmm) REVERT: S 179 ARG cc_start: 0.9029 (ttp80) cc_final: 0.8701 (tmm-80) REVERT: S 180 LYS cc_start: 0.9317 (mtmt) cc_final: 0.8466 (pttp) REVERT: S 183 GLN cc_start: 0.8495 (tp40) cc_final: 0.8124 (tp40) REVERT: S 206 GLU cc_start: 0.8891 (tp30) cc_final: 0.7916 (tm-30) REVERT: S 212 ASN cc_start: 0.9071 (m110) cc_final: 0.8834 (m-40) REVERT: S 217 ASN cc_start: 0.8580 (m-40) cc_final: 0.8292 (m-40) REVERT: T 102 LYS cc_start: 0.7677 (ttmm) cc_final: 0.7428 (ttmt) REVERT: T 103 ARG cc_start: 0.8333 (ttm-80) cc_final: 0.8014 (ptm-80) REVERT: T 104 LYS cc_start: 0.9418 (tptt) cc_final: 0.9038 (tptp) REVERT: T 107 ARG cc_start: 0.8521 (ttp80) cc_final: 0.8168 (ttm-80) REVERT: T 108 ASP cc_start: 0.8219 (OUTLIER) cc_final: 0.7996 (p0) REVERT: T 118 GLU cc_start: 0.8644 (mm-30) cc_final: 0.8190 (tp30) REVERT: T 134 MET cc_start: 0.7050 (OUTLIER) cc_final: 0.6772 (mpp) REVERT: T 142 GLU cc_start: 0.6739 (mm-30) cc_final: 0.6017 (tp30) REVERT: T 145 TYR cc_start: 0.8279 (p90) cc_final: 0.8072 (p90) REVERT: T 149 ASN cc_start: 0.9173 (m110) cc_final: 0.8829 (m-40) REVERT: T 165 VAL cc_start: 0.8458 (t) cc_final: 0.8094 (p) REVERT: T 170 ASP cc_start: 0.8644 (p0) cc_final: 0.7108 (p0) REVERT: T 178 LYS cc_start: 0.7544 (mtmt) cc_final: 0.7177 (mttt) REVERT: T 180 LYS cc_start: 0.9146 (mtmt) cc_final: 0.8603 (ttpp) REVERT: T 196 ASN cc_start: 0.8644 (OUTLIER) cc_final: 0.7982 (t0) REVERT: T 206 GLU cc_start: 0.8356 (tp30) cc_final: 0.7399 (tm-30) REVERT: T 210 ASP cc_start: 0.8829 (OUTLIER) cc_final: 0.8541 (p0) REVERT: U 104 LYS cc_start: 0.9353 (tptt) cc_final: 0.9121 (tppt) REVERT: U 110 GLN cc_start: 0.9067 (tp40) cc_final: 0.8801 (tt0) REVERT: U 134 MET cc_start: 0.8642 (OUTLIER) cc_final: 0.7748 (mpp) REVERT: U 140 LEU cc_start: 0.9130 (tt) cc_final: 0.8876 (tt) REVERT: U 153 ARG cc_start: 0.9249 (mtp180) cc_final: 0.9014 (mtp85) REVERT: U 156 ASN cc_start: 0.9529 (m-40) cc_final: 0.9197 (m-40) REVERT: U 170 ASP cc_start: 0.9102 (p0) cc_final: 0.8033 (p0) REVERT: U 178 LYS cc_start: 0.9028 (mtmt) cc_final: 0.8619 (mttm) REVERT: U 180 LYS cc_start: 0.9420 (mtmt) cc_final: 0.8696 (ttpt) REVERT: U 183 GLN cc_start: 0.8705 (tp40) cc_final: 0.8477 (tp40) REVERT: U 185 GLN cc_start: 0.9229 (mt0) cc_final: 0.8619 (tt0) REVERT: U 189 MET cc_start: 0.9486 (tpp) cc_final: 0.9257 (tpp) REVERT: U 190 MET cc_start: 0.9255 (tmm) cc_final: 0.8817 (tmm) REVERT: U 204 LYS cc_start: 0.8954 (tmtt) cc_final: 0.8668 (tptp) REVERT: U 206 GLU cc_start: 0.9266 (tp30) cc_final: 0.8878 (tp30) REVERT: U 208 TYR cc_start: 0.9032 (m-80) cc_final: 0.8772 (m-80) REVERT: U 212 ASN cc_start: 0.8601 (m110) cc_final: 0.8265 (m-40) REVERT: V 104 LYS cc_start: 0.9261 (tptt) cc_final: 0.8599 (mmtm) REVERT: V 112 GLN cc_start: 0.8406 (mt0) cc_final: 0.8168 (mt0) REVERT: V 118 GLU cc_start: 0.8795 (mm-30) cc_final: 0.8580 (tp30) REVERT: V 119 TYR cc_start: 0.7962 (t80) cc_final: 0.7755 (t80) REVERT: V 125 LEU cc_start: 0.9154 (mt) cc_final: 0.8907 (mm) REVERT: V 131 LYS cc_start: 0.9360 (mtpp) cc_final: 0.9021 (mtpp) REVERT: V 134 MET cc_start: 0.7238 (OUTLIER) cc_final: 0.6515 (mpp) REVERT: V 156 ASN cc_start: 0.9461 (m-40) cc_final: 0.9048 (m110) REVERT: V 169 THR cc_start: 0.9428 (OUTLIER) cc_final: 0.9210 (p) REVERT: V 170 ASP cc_start: 0.8691 (p0) cc_final: 0.8220 (p0) REVERT: V 171 ASN cc_start: 0.9410 (p0) cc_final: 0.9056 (p0) REVERT: V 178 LYS cc_start: 0.9327 (mtmt) cc_final: 0.8855 (mttp) REVERT: V 180 LYS cc_start: 0.9349 (mtmt) cc_final: 0.8820 (pttp) REVERT: V 201 LYS cc_start: 0.8505 (mmtt) cc_final: 0.8109 (mmpt) REVERT: V 204 LYS cc_start: 0.9225 (tmtt) cc_final: 0.8954 (tptp) REVERT: V 217 ASN cc_start: 0.9114 (m-40) cc_final: 0.8783 (m-40) REVERT: W 156 ASN cc_start: 0.9286 (m-40) cc_final: 0.8839 (m110) REVERT: W 170 ASP cc_start: 0.8761 (p0) cc_final: 0.7686 (p0) REVERT: W 180 LYS cc_start: 0.9410 (mtmt) cc_final: 0.8906 (ttpt) REVERT: W 189 MET cc_start: 0.9273 (tpp) cc_final: 0.8714 (tpp) REVERT: W 204 LYS cc_start: 0.9071 (tmtt) cc_final: 0.8682 (tptp) REVERT: W 206 GLU cc_start: 0.8438 (tp30) cc_final: 0.7848 (tm-30) REVERT: W 210 ASP cc_start: 0.9111 (OUTLIER) cc_final: 0.8862 (p0) REVERT: W 217 ASN cc_start: 0.8503 (m-40) cc_final: 0.8165 (m-40) REVERT: X 104 LYS cc_start: 0.9361 (tptt) cc_final: 0.8727 (tptp) REVERT: X 108 ASP cc_start: 0.8509 (OUTLIER) cc_final: 0.8254 (p0) REVERT: X 134 MET cc_start: 0.8572 (mtm) cc_final: 0.8257 (mtp) REVERT: X 154 LEU cc_start: 0.9175 (tp) cc_final: 0.8920 (tt) REVERT: X 170 ASP cc_start: 0.8958 (p0) cc_final: 0.7749 (p0) REVERT: X 171 ASN cc_start: 0.9414 (p0) cc_final: 0.9152 (p0) REVERT: X 178 LYS cc_start: 0.9042 (mttt) cc_final: 0.8466 (mttm) REVERT: X 180 LYS cc_start: 0.9272 (mtmt) cc_final: 0.8602 (pptt) REVERT: X 204 LYS cc_start: 0.9289 (tmtt) cc_final: 0.9021 (tptt) REVERT: X 217 ASN cc_start: 0.9035 (m-40) cc_final: 0.8777 (m-40) REVERT: X 219 ILE cc_start: 0.7979 (OUTLIER) cc_final: 0.7506 (tp) REVERT: Y 104 LYS cc_start: 0.9432 (tptt) cc_final: 0.8845 (tptp) REVERT: Y 110 GLN cc_start: 0.9052 (tp40) cc_final: 0.8547 (tt0) REVERT: Y 131 LYS cc_start: 0.8772 (mtpp) cc_final: 0.8331 (mtpp) REVERT: Y 134 MET cc_start: 0.8211 (OUTLIER) cc_final: 0.7507 (mtp) REVERT: Y 150 ASN cc_start: 0.8918 (OUTLIER) cc_final: 0.8711 (m-40) REVERT: Y 156 ASN cc_start: 0.9345 (m-40) cc_final: 0.9014 (m110) REVERT: Y 169 THR cc_start: 0.9266 (OUTLIER) cc_final: 0.8709 (p) REVERT: Y 170 ASP cc_start: 0.8851 (p0) cc_final: 0.7580 (p0) REVERT: Y 178 LYS cc_start: 0.8579 (mtmt) cc_final: 0.7890 (mttp) REVERT: Y 183 GLN cc_start: 0.8945 (tp40) cc_final: 0.8567 (tp-100) REVERT: Y 185 GLN cc_start: 0.9349 (mt0) cc_final: 0.9100 (mt0) REVERT: Y 187 GLU cc_start: 0.7886 (mt-10) cc_final: 0.7636 (tt0) REVERT: Y 196 ASN cc_start: 0.9389 (t0) cc_final: 0.8623 (t0) REVERT: Y 210 ASP cc_start: 0.8742 (p0) cc_final: 0.8071 (p0) REVERT: Y 232 GLN cc_start: 0.7992 (mt0) cc_final: 0.7543 (mt0) REVERT: Z 104 LYS cc_start: 0.9628 (tptt) cc_final: 0.9118 (tppt) REVERT: Z 113 ASP cc_start: 0.8778 (p0) cc_final: 0.8569 (p0) REVERT: Z 114 ILE cc_start: 0.9626 (mt) cc_final: 0.9307 (mm) REVERT: Z 116 TYR cc_start: 0.9154 (t80) cc_final: 0.8813 (t80) REVERT: Z 131 LYS cc_start: 0.9115 (mtpp) cc_final: 0.8655 (tptt) REVERT: Z 132 TYR cc_start: 0.9067 (m-80) cc_final: 0.8330 (m-80) REVERT: Z 140 LEU cc_start: 0.9077 (OUTLIER) cc_final: 0.8704 (tt) REVERT: Z 156 ASN cc_start: 0.9482 (m-40) cc_final: 0.9258 (m110) REVERT: Z 180 LYS cc_start: 0.9351 (mtmt) cc_final: 0.8577 (ttpt) REVERT: Z 183 GLN cc_start: 0.8960 (tp40) cc_final: 0.8672 (tp40) REVERT: Z 190 MET cc_start: 0.8852 (tmm) cc_final: 0.8486 (tmm) REVERT: Z 196 ASN cc_start: 0.8330 (p0) cc_final: 0.8060 (p0) REVERT: Z 201 LYS cc_start: 0.8728 (mmtt) cc_final: 0.8476 (mmmt) REVERT: Z 204 LYS cc_start: 0.9399 (tmtt) cc_final: 0.9162 (tptp) REVERT: Z 208 TYR cc_start: 0.9024 (m-80) cc_final: 0.8431 (m-80) REVERT: Z 230 GLU cc_start: 0.3937 (tt0) cc_final: 0.3617 (tt0) outliers start: 1170 outliers final: 571 residues processed: 4305 average time/residue: 1.0655 time to fit residues: 7919.5725 Evaluate side-chains 3672 residues out of total 9399 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 685 poor density : 2987 time to evaluate : 8.547 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AC residue 79 ILE Chi-restraints excluded: chain AC residue 126 ARG Chi-restraints excluded: chain AC residue 137 GLN Chi-restraints excluded: chain AC residue 156 VAL Chi-restraints excluded: chain AC residue 173 LYS Chi-restraints excluded: chain AC residue 177 CYS Chi-restraints excluded: chain AC residue 190 GLN Chi-restraints excluded: chain AC residue 229 THR Chi-restraints excluded: chain AC residue 259 SER Chi-restraints excluded: chain AD residue 63 THR Chi-restraints excluded: chain AD residue 66 SER Chi-restraints excluded: chain AD residue 70 THR Chi-restraints excluded: chain AD residue 108 VAL Chi-restraints excluded: chain AD residue 121 ILE Chi-restraints excluded: chain AD residue 123 THR Chi-restraints excluded: chain AD residue 154 VAL Chi-restraints excluded: chain AH residue 288 VAL Chi-restraints excluded: chain AH residue 297 VAL Chi-restraints excluded: chain AH residue 317 ASN Chi-restraints excluded: chain AH residue 321 LEU Chi-restraints excluded: chain AH residue 328 SER Chi-restraints excluded: chain AH residue 333 ASP Chi-restraints excluded: chain AH residue 343 SER Chi-restraints excluded: chain AK residue 43 CYS Chi-restraints excluded: chain AK residue 46 ASP Chi-restraints excluded: chain AK residue 91 LEU Chi-restraints excluded: chain AK residue 95 SER Chi-restraints excluded: chain AK residue 115 THR Chi-restraints excluded: chain AK residue 116 VAL Chi-restraints excluded: chain AK residue 119 TYR Chi-restraints excluded: chain AK residue 125 SER Chi-restraints excluded: chain AK residue 156 THR Chi-restraints excluded: chain AK residue 167 SER Chi-restraints excluded: chain AK residue 183 THR Chi-restraints excluded: chain AK residue 188 VAL Chi-restraints excluded: chain Ad residue 34 SER Chi-restraints excluded: chain Ad residue 38 THR Chi-restraints excluded: chain Ad residue 63 THR Chi-restraints excluded: chain Ad residue 66 SER Chi-restraints excluded: chain Ad residue 67 LYS Chi-restraints excluded: chain Ad residue 85 VAL Chi-restraints excluded: chain Ad residue 108 VAL Chi-restraints excluded: chain Ad residue 111 LYS Chi-restraints excluded: chain Ad residue 117 VAL Chi-restraints excluded: chain BC residue 100 VAL Chi-restraints excluded: chain BC residue 126 ARG Chi-restraints excluded: chain BC residue 143 THR Chi-restraints excluded: chain BC residue 177 CYS Chi-restraints excluded: chain BC residue 180 THR Chi-restraints excluded: chain BC residue 221 VAL Chi-restraints excluded: chain BC residue 229 THR Chi-restraints excluded: chain BC residue 233 VAL Chi-restraints excluded: chain BC residue 258 ASN Chi-restraints excluded: chain BC residue 259 SER Chi-restraints excluded: chain BD residue 63 THR Chi-restraints excluded: chain BD residue 85 VAL Chi-restraints excluded: chain BD residue 93 GLU Chi-restraints excluded: chain BD residue 108 VAL Chi-restraints excluded: chain BD residue 115 VAL Chi-restraints excluded: chain BD residue 117 VAL Chi-restraints excluded: chain BD residue 119 ILE Chi-restraints excluded: chain BD residue 127 SER Chi-restraints excluded: chain BD residue 144 SER Chi-restraints excluded: chain BD residue 153 VAL Chi-restraints excluded: chain BH residue 273 ILE Chi-restraints excluded: chain BH residue 288 VAL Chi-restraints excluded: chain BH residue 298 VAL Chi-restraints excluded: chain BH residue 319 THR Chi-restraints excluded: chain BH residue 328 SER Chi-restraints excluded: chain BH residue 340 MET Chi-restraints excluded: chain BK residue 43 CYS Chi-restraints excluded: chain BK residue 46 ASP Chi-restraints excluded: chain BK residue 76 ILE Chi-restraints excluded: chain BK residue 86 ASP Chi-restraints excluded: chain BK residue 88 SER Chi-restraints excluded: chain BK residue 95 SER Chi-restraints excluded: chain BK residue 117 THR Chi-restraints excluded: chain BK residue 119 TYR Chi-restraints excluded: chain BK residue 120 SER Chi-restraints excluded: chain BK residue 125 SER Chi-restraints excluded: chain BK residue 134 LEU Chi-restraints excluded: chain BK residue 157 GLN Chi-restraints excluded: chain Bd residue 34 SER Chi-restraints excluded: chain Bd residue 51 SER Chi-restraints excluded: chain Bd residue 61 VAL Chi-restraints excluded: chain Bd residue 62 ILE Chi-restraints excluded: chain Bd residue 63 THR Chi-restraints excluded: chain Bd residue 78 ASN Chi-restraints excluded: chain Bd residue 107 ARG Chi-restraints excluded: chain Bd residue 117 VAL Chi-restraints excluded: chain Bd residue 127 SER Chi-restraints excluded: chain Bd residue 151 SER Chi-restraints excluded: chain Bd residue 155 GLU Chi-restraints excluded: chain CC residue 81 GLU Chi-restraints excluded: chain CC residue 146 THR Chi-restraints excluded: chain CC residue 173 LYS Chi-restraints excluded: chain CC residue 180 THR Chi-restraints excluded: chain CC residue 190 GLN Chi-restraints excluded: chain CC residue 221 VAL Chi-restraints excluded: chain CC residue 229 THR Chi-restraints excluded: chain CC residue 234 THR Chi-restraints excluded: chain CC residue 239 GLU Chi-restraints excluded: chain CC residue 255 LEU Chi-restraints excluded: chain CD residue 31 ASN Chi-restraints excluded: chain CD residue 51 SER Chi-restraints excluded: chain CD residue 54 GLU Chi-restraints excluded: chain CD residue 55 MET Chi-restraints excluded: chain CD residue 61 VAL Chi-restraints excluded: chain CD residue 70 THR Chi-restraints excluded: chain CD residue 85 VAL Chi-restraints excluded: chain CD residue 95 THR Chi-restraints excluded: chain CD residue 105 ARG Chi-restraints excluded: chain CD residue 108 VAL Chi-restraints excluded: chain CD residue 117 VAL Chi-restraints excluded: chain CD residue 120 SER Chi-restraints excluded: chain CD residue 123 THR Chi-restraints excluded: chain CD residue 153 VAL Chi-restraints excluded: chain CH residue 288 VAL Chi-restraints excluded: chain CH residue 309 ASN Chi-restraints excluded: chain CH residue 314 VAL Chi-restraints excluded: chain CH residue 319 THR Chi-restraints excluded: chain CH residue 322 SER Chi-restraints excluded: chain CH residue 328 SER Chi-restraints excluded: chain CH residue 342 LYS Chi-restraints excluded: chain CH residue 353 LYS Chi-restraints excluded: chain CK residue 41 LEU Chi-restraints excluded: chain CK residue 43 CYS Chi-restraints excluded: chain CK residue 46 ASP Chi-restraints excluded: chain CK residue 81 SER Chi-restraints excluded: chain CK residue 86 ASP Chi-restraints excluded: chain CK residue 115 THR Chi-restraints excluded: chain CK residue 117 THR Chi-restraints excluded: chain CK residue 119 TYR Chi-restraints excluded: chain CK residue 120 SER Chi-restraints excluded: chain CK residue 125 SER Chi-restraints excluded: chain CK residue 159 LEU Chi-restraints excluded: chain CK residue 166 THR Chi-restraints excluded: chain CK residue 175 SER Chi-restraints excluded: chain CK residue 183 THR Chi-restraints excluded: chain CK residue 188 VAL Chi-restraints excluded: chain Cd residue 38 THR Chi-restraints excluded: chain Cd residue 63 THR Chi-restraints excluded: chain Cd residue 80 GLN Chi-restraints excluded: chain Cd residue 85 VAL Chi-restraints excluded: chain Cd residue 131 ILE Chi-restraints excluded: chain DC residue 98 SER Chi-restraints excluded: chain DC residue 117 LEU Chi-restraints excluded: chain DC residue 128 SER Chi-restraints excluded: chain DC residue 143 THR Chi-restraints excluded: chain DC residue 173 LYS Chi-restraints excluded: chain DC residue 190 GLN Chi-restraints excluded: chain DC residue 231 LEU Chi-restraints excluded: chain DC residue 256 ASN Chi-restraints excluded: chain DC residue 258 ASN Chi-restraints excluded: chain DD residue 30 ILE Chi-restraints excluded: chain DD residue 31 ASN Chi-restraints excluded: chain DD residue 54 GLU Chi-restraints excluded: chain DD residue 70 THR Chi-restraints excluded: chain DD residue 85 VAL Chi-restraints excluded: chain DD residue 95 THR Chi-restraints excluded: chain DD residue 108 VAL Chi-restraints excluded: chain DD residue 115 VAL Chi-restraints excluded: chain DD residue 120 SER Chi-restraints excluded: chain DD residue 122 SER Chi-restraints excluded: chain DD residue 126 GLU Chi-restraints excluded: chain DD residue 142 LYS Chi-restraints excluded: chain DD residue 151 SER Chi-restraints excluded: chain DH residue 273 ILE Chi-restraints excluded: chain DH residue 307 LEU Chi-restraints excluded: chain DH residue 314 VAL Chi-restraints excluded: chain DH residue 317 ASN Chi-restraints excluded: chain DH residue 318 LEU Chi-restraints excluded: chain DH residue 330 THR Chi-restraints excluded: chain DH residue 335 THR Chi-restraints excluded: chain DH residue 343 SER Chi-restraints excluded: chain DH residue 353 LYS Chi-restraints excluded: chain DH residue 359 VAL Chi-restraints excluded: chain DK residue 43 CYS Chi-restraints excluded: chain DK residue 46 ASP Chi-restraints excluded: chain DK residue 81 SER Chi-restraints excluded: chain DK residue 88 SER Chi-restraints excluded: chain DK residue 92 ASN Chi-restraints excluded: chain DK residue 95 SER Chi-restraints excluded: chain DK residue 111 LYS Chi-restraints excluded: chain DK residue 119 TYR Chi-restraints excluded: chain DK residue 137 SER Chi-restraints excluded: chain DK residue 151 SER Chi-restraints excluded: chain DK residue 159 LEU Chi-restraints excluded: chain DK residue 161 SER Chi-restraints excluded: chain DK residue 166 THR Chi-restraints excluded: chain DK residue 183 THR Chi-restraints excluded: chain DK residue 188 VAL Chi-restraints excluded: chain Dd residue 38 THR Chi-restraints excluded: chain Dd residue 53 LEU Chi-restraints excluded: chain Dd residue 62 ILE Chi-restraints excluded: chain Dd residue 117 VAL Chi-restraints excluded: chain Dd residue 144 SER Chi-restraints excluded: chain Dd residue 151 SER Chi-restraints excluded: chain Dd residue 156 LEU Chi-restraints excluded: chain EC residue 81 GLU Chi-restraints excluded: chain EC residue 97 ASN Chi-restraints excluded: chain EC residue 124 SER Chi-restraints excluded: chain EC residue 199 ILE Chi-restraints excluded: chain EC residue 231 LEU Chi-restraints excluded: chain ED residue 54 GLU Chi-restraints excluded: chain ED residue 58 VAL Chi-restraints excluded: chain ED residue 63 THR Chi-restraints excluded: chain ED residue 91 ILE Chi-restraints excluded: chain ED residue 95 THR Chi-restraints excluded: chain ED residue 108 VAL Chi-restraints excluded: chain ED residue 123 THR Chi-restraints excluded: chain ED residue 126 GLU Chi-restraints excluded: chain ED residue 127 SER Chi-restraints excluded: chain ED residue 151 SER Chi-restraints excluded: chain ED residue 153 VAL Chi-restraints excluded: chain EH residue 273 ILE Chi-restraints excluded: chain EH residue 297 VAL Chi-restraints excluded: chain EH residue 307 LEU Chi-restraints excluded: chain EH residue 314 VAL Chi-restraints excluded: chain EH residue 316 THR Chi-restraints excluded: chain EH residue 318 LEU Chi-restraints excluded: chain EH residue 348 VAL Chi-restraints excluded: chain EH residue 349 SER Chi-restraints excluded: chain EK residue 43 CYS Chi-restraints excluded: chain EK residue 46 ASP Chi-restraints excluded: chain EK residue 86 ASP Chi-restraints excluded: chain EK residue 119 TYR Chi-restraints excluded: chain EK residue 120 SER Chi-restraints excluded: chain EK residue 125 SER Chi-restraints excluded: chain EK residue 141 SER Chi-restraints excluded: chain EK residue 165 ILE Chi-restraints excluded: chain EK residue 167 SER Chi-restraints excluded: chain EK residue 175 SER Chi-restraints excluded: chain EK residue 180 VAL Chi-restraints excluded: chain EK residue 183 THR Chi-restraints excluded: chain EK residue 188 VAL Chi-restraints excluded: chain Ed residue 38 THR Chi-restraints excluded: chain Ed residue 62 ILE Chi-restraints excluded: chain Ed residue 72 THR Chi-restraints excluded: chain Ed residue 75 ASN Chi-restraints excluded: chain Ed residue 153 VAL Chi-restraints excluded: chain FC residue 72 LEU Chi-restraints excluded: chain FC residue 81 GLU Chi-restraints excluded: chain FC residue 97 ASN Chi-restraints excluded: chain FC residue 115 ASN Chi-restraints excluded: chain FC residue 124 SER Chi-restraints excluded: chain FC residue 134 VAL Chi-restraints excluded: chain FC residue 143 THR Chi-restraints excluded: chain FC residue 180 THR Chi-restraints excluded: chain FC residue 190 GLN Chi-restraints excluded: chain FC residue 199 ILE Chi-restraints excluded: chain FC residue 233 VAL Chi-restraints excluded: chain FC residue 241 HIS Chi-restraints excluded: chain FD residue 31 ASN Chi-restraints excluded: chain FD residue 54 GLU Chi-restraints excluded: chain FD residue 63 THR Chi-restraints excluded: chain FD residue 69 ASN Chi-restraints excluded: chain FD residue 70 THR Chi-restraints excluded: chain FD residue 84 SER Chi-restraints excluded: chain FD residue 95 THR Chi-restraints excluded: chain FD residue 108 VAL Chi-restraints excluded: chain FD residue 119 ILE Chi-restraints excluded: chain FD residue 122 SER Chi-restraints excluded: chain FD residue 123 THR Chi-restraints excluded: chain FD residue 127 SER Chi-restraints excluded: chain FD residue 144 SER Chi-restraints excluded: chain FD residue 154 VAL Chi-restraints excluded: chain FH residue 282 LEU Chi-restraints excluded: chain FH residue 309 ASN Chi-restraints excluded: chain FH residue 317 ASN Chi-restraints excluded: chain FK residue 43 CYS Chi-restraints excluded: chain FK residue 46 ASP Chi-restraints excluded: chain FK residue 70 VAL Chi-restraints excluded: chain FK residue 76 ILE Chi-restraints excluded: chain FK residue 77 SER Chi-restraints excluded: chain FK residue 86 ASP Chi-restraints excluded: chain FK residue 92 ASN Chi-restraints excluded: chain FK residue 95 SER Chi-restraints excluded: chain FK residue 111 LYS Chi-restraints excluded: chain FK residue 119 TYR Chi-restraints excluded: chain FK residue 120 SER Chi-restraints excluded: chain FK residue 125 SER Chi-restraints excluded: chain FK residue 137 SER Chi-restraints excluded: chain FK residue 161 SER Chi-restraints excluded: chain Fd residue 34 SER Chi-restraints excluded: chain Fd residue 38 THR Chi-restraints excluded: chain Fd residue 63 THR Chi-restraints excluded: chain Fd residue 108 VAL Chi-restraints excluded: chain Fd residue 142 LYS Chi-restraints excluded: chain Fd residue 155 GLU Chi-restraints excluded: chain Fd residue 157 ARG Chi-restraints excluded: chain GC residue 97 ASN Chi-restraints excluded: chain GC residue 109 VAL Chi-restraints excluded: chain GC residue 134 VAL Chi-restraints excluded: chain GC residue 173 LYS Chi-restraints excluded: chain GC residue 180 THR Chi-restraints excluded: chain GC residue 190 GLN Chi-restraints excluded: chain GD residue 31 ASN Chi-restraints excluded: chain GD residue 53 LEU Chi-restraints excluded: chain GD residue 61 VAL Chi-restraints excluded: chain GD residue 63 THR Chi-restraints excluded: chain GD residue 70 THR Chi-restraints excluded: chain GD residue 97 ARG Chi-restraints excluded: chain GD residue 108 VAL Chi-restraints excluded: chain GD residue 120 SER Chi-restraints excluded: chain GD residue 123 THR Chi-restraints excluded: chain GD residue 151 SER Chi-restraints excluded: chain GD residue 153 VAL Chi-restraints excluded: chain GH residue 342 LYS Chi-restraints excluded: chain GH residue 343 SER Chi-restraints excluded: chain GH residue 345 VAL Chi-restraints excluded: chain GH residue 349 SER Chi-restraints excluded: chain GK residue 43 CYS Chi-restraints excluded: chain GK residue 46 ASP Chi-restraints excluded: chain GK residue 53 ILE Chi-restraints excluded: chain GK residue 75 LEU Chi-restraints excluded: chain GK residue 81 SER Chi-restraints excluded: chain GK residue 119 TYR Chi-restraints excluded: chain GK residue 120 SER Chi-restraints excluded: chain GK residue 125 SER Chi-restraints excluded: chain GK residue 137 SER Chi-restraints excluded: chain GK residue 141 SER Chi-restraints excluded: chain GK residue 166 THR Chi-restraints excluded: chain GK residue 168 TYR Chi-restraints excluded: chain GK residue 173 ASP Chi-restraints excluded: chain GK residue 175 SER Chi-restraints excluded: chain GK residue 183 THR Chi-restraints excluded: chain Gd residue 36 ASP Chi-restraints excluded: chain Gd residue 62 ILE Chi-restraints excluded: chain Gd residue 75 ASN Chi-restraints excluded: chain Gd residue 84 SER Chi-restraints excluded: chain Gd residue 85 VAL Chi-restraints excluded: chain Gd residue 117 VAL Chi-restraints excluded: chain Gd residue 121 ILE Chi-restraints excluded: chain Gd residue 122 SER Chi-restraints excluded: chain Gd residue 127 SER Chi-restraints excluded: chain Gd residue 156 LEU Chi-restraints excluded: chain Gd residue 161 ILE Chi-restraints excluded: chain HC residue 81 GLU Chi-restraints excluded: chain HC residue 177 CYS Chi-restraints excluded: chain HC residue 180 THR Chi-restraints excluded: chain HC residue 233 VAL Chi-restraints excluded: chain HC residue 234 THR Chi-restraints excluded: chain HC residue 266 VAL Chi-restraints excluded: chain HD residue 30 ILE Chi-restraints excluded: chain HD residue 47 SER Chi-restraints excluded: chain HD residue 57 LYS Chi-restraints excluded: chain HD residue 61 VAL Chi-restraints excluded: chain HD residue 63 THR Chi-restraints excluded: chain HD residue 70 THR Chi-restraints excluded: chain HD residue 84 SER Chi-restraints excluded: chain HD residue 85 VAL Chi-restraints excluded: chain HD residue 108 VAL Chi-restraints excluded: chain HD residue 123 THR Chi-restraints excluded: chain HD residue 127 SER Chi-restraints excluded: chain HD residue 146 HIS Chi-restraints excluded: chain HD residue 151 SER Chi-restraints excluded: chain HD residue 153 VAL Chi-restraints excluded: chain HH residue 288 VAL Chi-restraints excluded: chain HH residue 297 VAL Chi-restraints excluded: chain HH residue 299 SER Chi-restraints excluded: chain HH residue 309 ASN Chi-restraints excluded: chain HH residue 314 VAL Chi-restraints excluded: chain HH residue 317 ASN Chi-restraints excluded: chain HH residue 342 LYS Chi-restraints excluded: chain HH residue 343 SER Chi-restraints excluded: chain HK residue 41 LEU Chi-restraints excluded: chain HK residue 43 CYS Chi-restraints excluded: chain HK residue 46 ASP Chi-restraints excluded: chain HK residue 70 VAL Chi-restraints excluded: chain HK residue 81 SER Chi-restraints excluded: chain HK residue 95 SER Chi-restraints excluded: chain HK residue 116 VAL Chi-restraints excluded: chain HK residue 119 TYR Chi-restraints excluded: chain HK residue 120 SER Chi-restraints excluded: chain HK residue 137 SER Chi-restraints excluded: chain HK residue 150 ASP Chi-restraints excluded: chain HK residue 153 ILE Chi-restraints excluded: chain HK residue 156 THR Chi-restraints excluded: chain HK residue 159 LEU Chi-restraints excluded: chain HK residue 167 SER Chi-restraints excluded: chain HK residue 168 TYR Chi-restraints excluded: chain HK residue 175 SER Chi-restraints excluded: chain HK residue 180 VAL Chi-restraints excluded: chain HK residue 183 THR Chi-restraints excluded: chain HK residue 188 VAL Chi-restraints excluded: chain Hd residue 38 THR Chi-restraints excluded: chain Hd residue 55 MET Chi-restraints excluded: chain Hd residue 60 LYS Chi-restraints excluded: chain Hd residue 67 LYS Chi-restraints excluded: chain Hd residue 85 VAL Chi-restraints excluded: chain Hd residue 91 ILE Chi-restraints excluded: chain Hd residue 117 VAL Chi-restraints excluded: chain Hd residue 153 VAL Chi-restraints excluded: chain Hd residue 161 ILE Chi-restraints excluded: chain IC residue 99 LEU Chi-restraints excluded: chain IC residue 126 ARG Chi-restraints excluded: chain IC residue 177 CYS Chi-restraints excluded: chain IC residue 226 VAL Chi-restraints excluded: chain IC residue 246 VAL Chi-restraints excluded: chain IC residue 256 ASN Chi-restraints excluded: chain ID residue 30 ILE Chi-restraints excluded: chain ID residue 61 VAL Chi-restraints excluded: chain ID residue 63 THR Chi-restraints excluded: chain ID residue 70 THR Chi-restraints excluded: chain ID residue 108 VAL Chi-restraints excluded: chain ID residue 144 SER Chi-restraints excluded: chain ID residue 151 SER Chi-restraints excluded: chain ID residue 154 VAL Chi-restraints excluded: chain IH residue 288 VAL Chi-restraints excluded: chain IH residue 297 VAL Chi-restraints excluded: chain IH residue 318 LEU Chi-restraints excluded: chain IH residue 330 THR Chi-restraints excluded: chain IH residue 343 SER Chi-restraints excluded: chain IH residue 348 VAL Chi-restraints excluded: chain IH residue 353 LYS Chi-restraints excluded: chain IH residue 359 VAL Chi-restraints excluded: chain IK residue 43 CYS Chi-restraints excluded: chain IK residue 46 ASP Chi-restraints excluded: chain IK residue 70 VAL Chi-restraints excluded: chain IK residue 76 ILE Chi-restraints excluded: chain IK residue 88 SER Chi-restraints excluded: chain IK residue 95 SER Chi-restraints excluded: chain IK residue 101 GLU Chi-restraints excluded: chain IK residue 119 TYR Chi-restraints excluded: chain IK residue 146 SER Chi-restraints excluded: chain IK residue 152 ARG Chi-restraints excluded: chain IK residue 156 THR Chi-restraints excluded: chain IK residue 175 SER Chi-restraints excluded: chain IK residue 183 THR Chi-restraints excluded: chain Id residue 38 THR Chi-restraints excluded: chain Id residue 63 THR Chi-restraints excluded: chain Id residue 153 VAL Chi-restraints excluded: chain JC residue 127 ILE Chi-restraints excluded: chain JC residue 143 THR Chi-restraints excluded: chain JC residue 173 LYS Chi-restraints excluded: chain JC residue 180 THR Chi-restraints excluded: chain JC residue 190 GLN Chi-restraints excluded: chain JC residue 199 ILE Chi-restraints excluded: chain JC residue 229 THR Chi-restraints excluded: chain JC residue 239 GLU Chi-restraints excluded: chain JC residue 258 ASN Chi-restraints excluded: chain JD residue 39 ILE Chi-restraints excluded: chain JD residue 54 GLU Chi-restraints excluded: chain JD residue 62 ILE Chi-restraints excluded: chain JD residue 63 THR Chi-restraints excluded: chain JD residue 66 SER Chi-restraints excluded: chain JD residue 70 THR Chi-restraints excluded: chain JD residue 85 VAL Chi-restraints excluded: chain JD residue 108 VAL Chi-restraints excluded: chain JD residue 123 THR Chi-restraints excluded: chain JD residue 126 GLU Chi-restraints excluded: chain JD residue 127 SER Chi-restraints excluded: chain JD residue 153 VAL Chi-restraints excluded: chain JH residue 273 ILE Chi-restraints excluded: chain JH residue 299 SER Chi-restraints excluded: chain JH residue 307 LEU Chi-restraints excluded: chain JH residue 309 ASN Chi-restraints excluded: chain JH residue 314 VAL Chi-restraints excluded: chain JH residue 317 ASN Chi-restraints excluded: chain JH residue 318 LEU Chi-restraints excluded: chain JH residue 328 SER Chi-restraints excluded: chain JH residue 345 VAL Chi-restraints excluded: chain JH residue 349 SER Chi-restraints excluded: chain JK residue 43 CYS Chi-restraints excluded: chain JK residue 46 ASP Chi-restraints excluded: chain JK residue 92 ASN Chi-restraints excluded: chain JK residue 95 SER Chi-restraints excluded: chain JK residue 111 LYS Chi-restraints excluded: chain JK residue 119 TYR Chi-restraints excluded: chain JK residue 122 LYS Chi-restraints excluded: chain JK residue 137 SER Chi-restraints excluded: chain JK residue 181 GLU Chi-restraints excluded: chain JK residue 183 THR Chi-restraints excluded: chain Jd residue 38 THR Chi-restraints excluded: chain Jd residue 43 GLU Chi-restraints excluded: chain Jd residue 62 ILE Chi-restraints excluded: chain Jd residue 91 ILE Chi-restraints excluded: chain Jd residue 117 VAL Chi-restraints excluded: chain Jd residue 154 VAL Chi-restraints excluded: chain KC residue 180 THR Chi-restraints excluded: chain KC residue 199 ILE Chi-restraints excluded: chain KC residue 211 LEU Chi-restraints excluded: chain KC residue 222 SER Chi-restraints excluded: chain KC residue 246 VAL Chi-restraints excluded: chain KC residue 256 ASN Chi-restraints excluded: chain KC residue 258 ASN Chi-restraints excluded: chain KC residue 266 VAL Chi-restraints excluded: chain KD residue 39 ILE Chi-restraints excluded: chain KD residue 63 THR Chi-restraints excluded: chain KD residue 85 VAL Chi-restraints excluded: chain KD residue 115 VAL Chi-restraints excluded: chain KD residue 127 SER Chi-restraints excluded: chain KH residue 288 VAL Chi-restraints excluded: chain KH residue 314 VAL Chi-restraints excluded: chain KH residue 316 THR Chi-restraints excluded: chain KH residue 343 SER Chi-restraints excluded: chain KH residue 345 VAL Chi-restraints excluded: chain KH residue 349 SER Chi-restraints excluded: chain KK residue 43 CYS Chi-restraints excluded: chain KK residue 46 ASP Chi-restraints excluded: chain KK residue 95 SER Chi-restraints excluded: chain KK residue 101 GLU Chi-restraints excluded: chain KK residue 125 SER Chi-restraints excluded: chain KK residue 141 SER Chi-restraints excluded: chain KK residue 175 SER Chi-restraints excluded: chain KK residue 183 THR Chi-restraints excluded: chain Kd residue 38 THR Chi-restraints excluded: chain Kd residue 62 ILE Chi-restraints excluded: chain Kd residue 72 THR Chi-restraints excluded: chain Kd residue 84 SER Chi-restraints excluded: chain Kd residue 85 VAL Chi-restraints excluded: chain Kd residue 120 SER Chi-restraints excluded: chain Kd residue 161 ILE Chi-restraints excluded: chain LC residue 116 THR Chi-restraints excluded: chain LC residue 134 VAL Chi-restraints excluded: chain LC residue 185 LYS Chi-restraints excluded: chain LC residue 229 THR Chi-restraints excluded: chain LD residue 30 ILE Chi-restraints excluded: chain LD residue 54 GLU Chi-restraints excluded: chain LD residue 61 VAL Chi-restraints excluded: chain LD residue 63 THR Chi-restraints excluded: chain LD residue 70 THR Chi-restraints excluded: chain LD residue 84 SER Chi-restraints excluded: chain LD residue 85 VAL Chi-restraints excluded: chain LD residue 108 VAL Chi-restraints excluded: chain LD residue 115 VAL Chi-restraints excluded: chain LD residue 123 THR Chi-restraints excluded: chain LD residue 127 SER Chi-restraints excluded: chain LD residue 147 VAL Chi-restraints excluded: chain LD residue 153 VAL Chi-restraints excluded: chain LD residue 157 ARG Chi-restraints excluded: chain LH residue 286 GLU Chi-restraints excluded: chain LH residue 288 VAL Chi-restraints excluded: chain LH residue 297 VAL Chi-restraints excluded: chain LH residue 299 SER Chi-restraints excluded: chain LH residue 317 ASN Chi-restraints excluded: chain LH residue 322 SER Chi-restraints excluded: chain LH residue 328 SER Chi-restraints excluded: chain LH residue 340 MET Chi-restraints excluded: chain LH residue 343 SER Chi-restraints excluded: chain LK residue 43 CYS Chi-restraints excluded: chain LK residue 46 ASP Chi-restraints excluded: chain LK residue 67 VAL Chi-restraints excluded: chain LK residue 70 VAL Chi-restraints excluded: chain LK residue 76 ILE Chi-restraints excluded: chain LK residue 95 SER Chi-restraints excluded: chain LK residue 115 THR Chi-restraints excluded: chain LK residue 119 TYR Chi-restraints excluded: chain LK residue 120 SER Chi-restraints excluded: chain LK residue 137 SER Chi-restraints excluded: chain LK residue 166 THR Chi-restraints excluded: chain LK residue 183 THR Chi-restraints excluded: chain Ld residue 34 SER Chi-restraints excluded: chain Ld residue 62 ILE Chi-restraints excluded: chain Ld residue 115 VAL Chi-restraints excluded: chain Ld residue 122 SER Chi-restraints excluded: chain Ld residue 127 SER Chi-restraints excluded: chain Ld residue 154 VAL Chi-restraints excluded: chain MC residue 91 ASP Chi-restraints excluded: chain MC residue 134 VAL Chi-restraints excluded: chain MC residue 143 THR Chi-restraints excluded: chain MC residue 177 CYS Chi-restraints excluded: chain MC residue 229 THR Chi-restraints excluded: chain MC residue 246 VAL Chi-restraints excluded: chain MC residue 255 LEU Chi-restraints excluded: chain MC residue 258 ASN Chi-restraints excluded: chain MD residue 30 ILE Chi-restraints excluded: chain MD residue 51 SER Chi-restraints excluded: chain MD residue 63 THR Chi-restraints excluded: chain MD residue 70 THR Chi-restraints excluded: chain MD residue 85 VAL Chi-restraints excluded: chain MD residue 108 VAL Chi-restraints excluded: chain MD residue 117 VAL Chi-restraints excluded: chain MD residue 123 THR Chi-restraints excluded: chain MD residue 126 GLU Chi-restraints excluded: chain MD residue 146 HIS Chi-restraints excluded: chain MD residue 150 ASN Chi-restraints excluded: chain MH residue 288 VAL Chi-restraints excluded: chain MH residue 297 VAL Chi-restraints excluded: chain MH residue 307 LEU Chi-restraints excluded: chain MH residue 309 ASN Chi-restraints excluded: chain MH residue 317 ASN Chi-restraints excluded: chain MH residue 322 SER Chi-restraints excluded: chain MH residue 342 LYS Chi-restraints excluded: chain MH residue 343 SER Chi-restraints excluded: chain MH residue 349 SER Chi-restraints excluded: chain MK residue 46 ASP Chi-restraints excluded: chain MK residue 50 ASP Chi-restraints excluded: chain MK residue 78 ILE Chi-restraints excluded: chain MK residue 81 SER Chi-restraints excluded: chain MK residue 116 VAL Chi-restraints excluded: chain MK residue 119 TYR Chi-restraints excluded: chain MK residue 122 LYS Chi-restraints excluded: chain MK residue 125 SER Chi-restraints excluded: chain MK residue 141 SER Chi-restraints excluded: chain MK residue 183 THR Chi-restraints excluded: chain MK residue 188 VAL Chi-restraints excluded: chain Md residue 38 THR Chi-restraints excluded: chain Md residue 75 ASN Chi-restraints excluded: chain Md residue 82 ARG Chi-restraints excluded: chain Md residue 84 SER Chi-restraints excluded: chain Md residue 85 VAL Chi-restraints excluded: chain Md residue 88 SER Chi-restraints excluded: chain Md residue 92 GLU Chi-restraints excluded: chain Md residue 117 VAL Chi-restraints excluded: chain Md residue 120 SER Chi-restraints excluded: chain Md residue 127 SER Chi-restraints excluded: chain Md residue 144 SER Chi-restraints excluded: chain Md residue 151 SER Chi-restraints excluded: chain N residue 101 SER Chi-restraints excluded: chain N residue 130 ASP Chi-restraints excluded: chain N residue 134 MET Chi-restraints excluded: chain N residue 162 THR Chi-restraints excluded: chain N residue 210 ASP Chi-restraints excluded: chain N residue 230 GLU Chi-restraints excluded: chain O residue 101 SER Chi-restraints excluded: chain O residue 143 ILE Chi-restraints excluded: chain O residue 174 SER Chi-restraints excluded: chain O residue 202 ARG Chi-restraints excluded: chain O residue 226 ASN Chi-restraints excluded: chain P residue 101 SER Chi-restraints excluded: chain P residue 117 VAL Chi-restraints excluded: chain P residue 143 ILE Chi-restraints excluded: chain P residue 169 THR Chi-restraints excluded: chain P residue 174 SER Chi-restraints excluded: chain P residue 210 ASP Chi-restraints excluded: chain Q residue 129 THR Chi-restraints excluded: chain Q residue 162 THR Chi-restraints excluded: chain Q residue 174 SER Chi-restraints excluded: chain Q residue 181 LEU Chi-restraints excluded: chain Q residue 223 SER Chi-restraints excluded: chain R residue 122 THR Chi-restraints excluded: chain R residue 130 ASP Chi-restraints excluded: chain R residue 169 THR Chi-restraints excluded: chain R residue 174 SER Chi-restraints excluded: chain R residue 230 GLU Chi-restraints excluded: chain S residue 101 SER Chi-restraints excluded: chain S residue 165 VAL Chi-restraints excluded: chain S residue 174 SER Chi-restraints excluded: chain S residue 182 SER Chi-restraints excluded: chain S residue 223 SER Chi-restraints excluded: chain T residue 108 ASP Chi-restraints excluded: chain T residue 134 MET Chi-restraints excluded: chain T residue 143 ILE Chi-restraints excluded: chain T residue 172 VAL Chi-restraints excluded: chain T residue 196 ASN Chi-restraints excluded: chain T residue 210 ASP Chi-restraints excluded: chain U residue 130 ASP Chi-restraints excluded: chain U residue 134 MET Chi-restraints excluded: chain U residue 143 ILE Chi-restraints excluded: chain U residue 144 CYS Chi-restraints excluded: chain U residue 169 THR Chi-restraints excluded: chain U residue 174 SER Chi-restraints excluded: chain V residue 134 MET Chi-restraints excluded: chain V residue 143 ILE Chi-restraints excluded: chain V residue 162 THR Chi-restraints excluded: chain V residue 169 THR Chi-restraints excluded: chain V residue 172 VAL Chi-restraints excluded: chain V residue 174 SER Chi-restraints excluded: chain V residue 211 LYS Chi-restraints excluded: chain W residue 101 SER Chi-restraints excluded: chain W residue 162 THR Chi-restraints excluded: chain W residue 174 SER Chi-restraints excluded: chain W residue 210 ASP Chi-restraints excluded: chain X residue 108 ASP Chi-restraints excluded: chain X residue 130 ASP Chi-restraints excluded: chain X residue 162 THR Chi-restraints excluded: chain X residue 219 ILE Chi-restraints excluded: chain Y residue 126 ILE Chi-restraints excluded: chain Y residue 129 THR Chi-restraints excluded: chain Y residue 130 ASP Chi-restraints excluded: chain Y residue 134 MET Chi-restraints excluded: chain Y residue 150 ASN Chi-restraints excluded: chain Y residue 155 LEU Chi-restraints excluded: chain Y residue 169 THR Chi-restraints excluded: chain Y residue 174 SER Chi-restraints excluded: chain Z residue 101 SER Chi-restraints excluded: chain Z residue 130 ASP Chi-restraints excluded: chain Z residue 140 LEU Chi-restraints excluded: chain Z residue 143 ILE Chi-restraints excluded: chain Z residue 162 THR Chi-restraints excluded: chain Z residue 165 VAL Chi-restraints excluded: chain Z residue 172 VAL Chi-restraints excluded: chain Z residue 174 SER Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1801 random chunks: chunk 1520 optimal weight: 0.9990 chunk 1365 optimal weight: 0.9990 chunk 757 optimal weight: 2.9990 chunk 466 optimal weight: 30.0000 chunk 920 optimal weight: 1.9990 chunk 729 optimal weight: 3.9990 chunk 1411 optimal weight: 7.9990 chunk 546 optimal weight: 2.9990 chunk 858 optimal weight: 0.8980 chunk 1050 optimal weight: 0.9990 chunk 1635 optimal weight: 3.9990 overall best weight: 1.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** AC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AC 241 HIS AD 152 GLN AH 351 HIS ** Ad 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BD 32 ASN BD 138 GLN BD 152 GLN BK 61 ASN Bd 32 ASN Bd 146 HIS CC 241 HIS CD 152 GLN ** DC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** DC 104 ASN DC 190 GLN DD 32 ASN EC 97 ASN EC 118 ASN ED 138 GLN EH 341 GLN EH 356 GLN Ed 31 ASN FC 139 HIS FD 32 ASN FD 69 ASN FD 152 GLN GC 69 GLN GC 258 ASN GD 138 GLN GH 351 HIS HD 138 GLN HD 152 GLN HK 61 ASN ** IC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** IC 118 ASN ID 138 GLN ID 152 GLN IH 356 GLN Id 80 GLN ** Id 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** JC 103 HIS JC 241 HIS JD 32 ASN ** JD 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** JD 138 GLN JD 152 GLN JH 351 HIS ** Jd 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** KC 82 GLN KC 86 GLN ** KC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** KC 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** KD 32 ASN KD 138 GLN KD 152 GLN ** KH 341 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** KH 356 GLN Kd 32 ASN Kd 146 HIS LC 118 ASN LD 32 ASN LD 138 GLN Ld 32 ASN Ld 138 GLN MC 241 HIS MD 138 GLN MH 351 HIS MK 61 ASN Md 32 ASN N 156 ASN ** N 160 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 177 HIS N 185 GLN N 232 GLN O 115 GLN O 141 ASN O 212 ASN O 221 HIS O 232 GLN P 112 GLN P 141 ASN P 149 ASN P 177 HIS P 183 GLN P 196 ASN P 232 GLN Q 141 ASN ** Q 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 232 GLN R 141 ASN R 149 ASN R 156 ASN R 177 HIS R 212 ASN R 232 GLN S 115 GLN S 150 ASN S 156 ASN ** S 160 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 212 ASN S 232 GLN T 115 GLN T 141 ASN T 149 ASN T 150 ASN T 177 HIS ** T 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 226 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 232 GLN U 141 ASN U 156 ASN U 177 HIS U 185 GLN U 212 ASN U 232 GLN V 112 GLN V 141 ASN V 150 ASN V 221 HIS V 232 GLN ** W 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 141 ASN W 177 HIS W 232 GLN ** X 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 141 ASN X 156 ASN ** X 160 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 177 HIS X 185 GLN X 232 GLN ** Y 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 141 ASN Y 156 ASN ** Y 160 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 185 GLN Y 212 ASN ** Y 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 225 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 232 GLN Z 112 GLN Z 141 ASN Z 149 ASN Z 212 ASN Z 232 GLN Total number of N/Q/H flips: 124 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7292 moved from start: 0.1869 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.076 126538 Z= 0.224 Angle : 0.738 10.912 173154 Z= 0.364 Chirality : 0.041 0.198 21355 Planarity : 0.004 0.061 22853 Dihedral : 8.335 94.468 20666 Min Nonbonded Distance : 2.028 Molprobity Statistics. All-atom Clashscore : 12.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.23 % Favored : 95.77 % Rotamer: Outliers : 7.81 % Allowed : 26.17 % Favored : 66.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.19 (0.07), residues: 10816 helix: -0.82 (0.07), residues: 3822 sheet: -1.12 (0.10), residues: 2314 loop : -2.10 (0.08), residues: 4680 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRPFD 87 HIS 0.005 0.001 HISDD 146 PHE 0.026 0.001 PHEBK 155 TYR 0.031 0.002 TYRKK 123 ARG 0.019 0.001 ARGAD 157 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21632 Ramachandran restraints generated. 10816 Oldfield, 0 Emsley, 10816 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21632 Ramachandran restraints generated. 10816 Oldfield, 0 Emsley, 10816 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3923 residues out of total 9399 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 734 poor density : 3189 time to evaluate : 8.528 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: AC 60 LYS cc_start: 0.8977 (ptpt) cc_final: 0.8679 (ptpp) REVERT: AC 61 GLU cc_start: 0.8380 (mp0) cc_final: 0.7959 (tm-30) REVERT: AC 69 GLN cc_start: 0.8386 (mm-40) cc_final: 0.8122 (pm20) REVERT: AC 77 LYS cc_start: 0.9495 (tttt) cc_final: 0.8762 (ttpp) REVERT: AC 81 GLU cc_start: 0.9015 (mt-10) cc_final: 0.8569 (mp0) REVERT: AC 112 GLU cc_start: 0.8433 (tt0) cc_final: 0.8205 (tt0) REVERT: AC 123 GLN cc_start: 0.8913 (mt0) cc_final: 0.8560 (mm-40) REVERT: AC 136 LYS cc_start: 0.8836 (mmmm) cc_final: 0.8627 (mmmm) REVERT: AC 137 GLN cc_start: 0.7985 (OUTLIER) cc_final: 0.7411 (tm-30) REVERT: AC 147 TRP cc_start: 0.9227 (p-90) cc_final: 0.8851 (p-90) REVERT: AC 149 GLN cc_start: 0.8519 (mt0) cc_final: 0.8188 (mp10) REVERT: AC 173 LYS cc_start: 0.6713 (OUTLIER) cc_final: 0.6342 (pttp) REVERT: AC 185 LYS cc_start: 0.9390 (mtmm) cc_final: 0.8805 (mttp) REVERT: AC 190 GLN cc_start: 0.9112 (OUTLIER) cc_final: 0.8436 (tm-30) REVERT: AC 204 GLU cc_start: 0.9146 (tt0) cc_final: 0.8745 (tt0) REVERT: AC 212 TYR cc_start: 0.9590 (t80) cc_final: 0.9330 (t80) REVERT: AC 214 LYS cc_start: 0.9268 (ttpt) cc_final: 0.8969 (ttmm) REVERT: AC 239 GLU cc_start: 0.9247 (tt0) cc_final: 0.8707 (mt-10) REVERT: AC 240 ILE cc_start: 0.9142 (pt) cc_final: 0.8791 (mm) REVERT: AC 254 GLU cc_start: 0.9095 (pt0) cc_final: 0.8666 (pm20) REVERT: AD 40 LYS cc_start: 0.8351 (tttm) cc_final: 0.7980 (tttp) REVERT: AD 54 GLU cc_start: 0.8811 (mt-10) cc_final: 0.8370 (mp0) REVERT: AD 55 MET cc_start: 0.8780 (ttp) cc_final: 0.7414 (ttt) REVERT: AD 57 LYS cc_start: 0.9283 (mttt) cc_final: 0.8917 (mttp) REVERT: AD 67 LYS cc_start: 0.9477 (ttpp) cc_final: 0.9265 (ttmm) REVERT: AD 109 LEU cc_start: 0.9068 (tp) cc_final: 0.8701 (tt) REVERT: AD 152 GLN cc_start: 0.9147 (mt0) cc_final: 0.8832 (pp30) REVERT: AH 278 ASN cc_start: 0.8944 (t0) cc_final: 0.8269 (t0) REVERT: AH 282 LEU cc_start: 0.8851 (mt) cc_final: 0.8486 (mt) REVERT: AH 286 GLU cc_start: 0.8520 (pm20) cc_final: 0.8075 (pm20) REVERT: AH 297 VAL cc_start: 0.9549 (OUTLIER) cc_final: 0.9291 (m) REVERT: AH 309 ASN cc_start: 0.9444 (OUTLIER) cc_final: 0.9159 (p0) REVERT: AH 315 ARG cc_start: 0.9368 (ttt90) cc_final: 0.8661 (ttp80) REVERT: AH 329 MET cc_start: 0.8599 (mtt) cc_final: 0.8281 (mtt) REVERT: AH 353 LYS cc_start: 0.9279 (tptp) cc_final: 0.8852 (tppp) REVERT: AH 355 MET cc_start: 0.8773 (mtp) cc_final: 0.8346 (mtp) REVERT: AH 360 GLU cc_start: 0.8627 (mp0) cc_final: 0.8347 (mp0) REVERT: AK 55 LYS cc_start: 0.9084 (ttmm) cc_final: 0.8665 (tttp) REVERT: AK 59 ASP cc_start: 0.8842 (m-30) cc_final: 0.8443 (m-30) REVERT: AK 63 LYS cc_start: 0.9132 (mttp) cc_final: 0.8923 (mtpp) REVERT: AK 66 LYS cc_start: 0.8706 (ttmm) cc_final: 0.8475 (ttmm) REVERT: AK 91 LEU cc_start: 0.8731 (OUTLIER) cc_final: 0.8373 (tp) REVERT: AK 107 LYS cc_start: 0.9301 (mttp) cc_final: 0.9059 (mttt) REVERT: AK 122 LYS cc_start: 0.9367 (mttp) cc_final: 0.8626 (tptp) REVERT: AK 156 THR cc_start: 0.8300 (OUTLIER) cc_final: 0.7956 (t) REVERT: AK 168 TYR cc_start: 0.8509 (t80) cc_final: 0.8074 (t80) REVERT: Ad 52 MET cc_start: 0.9251 (tpp) cc_final: 0.8984 (tpp) REVERT: Ad 54 GLU cc_start: 0.8500 (pp20) cc_final: 0.7983 (pp20) REVERT: Ad 59 GLU cc_start: 0.8960 (mt-10) cc_final: 0.8488 (mt-10) REVERT: Ad 79 LEU cc_start: 0.9593 (tp) cc_final: 0.9350 (tp) REVERT: Ad 93 GLU cc_start: 0.8974 (mm-30) cc_final: 0.8446 (tp30) REVERT: Ad 105 ARG cc_start: 0.8640 (ttp80) cc_final: 0.7955 (ttp-110) REVERT: Ad 125 ASP cc_start: 0.9085 (t70) cc_final: 0.8752 (t0) REVERT: Ad 136 ASP cc_start: 0.9413 (t70) cc_final: 0.8898 (t70) REVERT: Ad 141 LYS cc_start: 0.9333 (mtpt) cc_final: 0.9083 (ttmm) REVERT: BC 77 LYS cc_start: 0.9357 (tttt) cc_final: 0.8986 (tttp) REVERT: BC 86 GLN cc_start: 0.8990 (mm-40) cc_final: 0.8676 (mm-40) REVERT: BC 137 GLN cc_start: 0.8141 (OUTLIER) cc_final: 0.7518 (tm-30) REVERT: BC 150 TYR cc_start: 0.9103 (m-80) cc_final: 0.8541 (m-10) REVERT: BC 155 TYR cc_start: 0.9089 (t80) cc_final: 0.8801 (t80) REVERT: BC 179 TYR cc_start: 0.9325 (m-80) cc_final: 0.9080 (m-10) REVERT: BC 182 ARG cc_start: 0.8669 (ttm110) cc_final: 0.7807 (ttm110) REVERT: BC 190 GLN cc_start: 0.9165 (tt0) cc_final: 0.8861 (tp40) REVERT: BC 209 MET cc_start: 0.9175 (mtt) cc_final: 0.8974 (mtm) REVERT: BC 258 ASN cc_start: 0.8382 (OUTLIER) cc_final: 0.7647 (p0) REVERT: BC 259 SER cc_start: 0.9605 (m) cc_final: 0.9217 (t) REVERT: BC 263 ARG cc_start: 0.8307 (mmm160) cc_final: 0.7875 (mmm160) REVERT: BD 35 ASP cc_start: 0.8605 (t0) cc_final: 0.8222 (t70) REVERT: BD 40 LYS cc_start: 0.8650 (tttt) cc_final: 0.8408 (tttp) REVERT: BD 54 GLU cc_start: 0.8962 (mt-10) cc_final: 0.8379 (mt-10) REVERT: BD 59 GLU cc_start: 0.8145 (pt0) cc_final: 0.7920 (pt0) REVERT: BD 79 LEU cc_start: 0.9359 (mt) cc_final: 0.9008 (mt) REVERT: BD 93 GLU cc_start: 0.7895 (tm-30) cc_final: 0.7625 (tm-30) REVERT: BD 105 ARG cc_start: 0.8784 (ttm110) cc_final: 0.8135 (ttm110) REVERT: BD 107 ARG cc_start: 0.8409 (mtm-85) cc_final: 0.8150 (mtm110) REVERT: BD 109 LEU cc_start: 0.8724 (tp) cc_final: 0.8420 (tp) REVERT: BD 152 GLN cc_start: 0.9190 (mt0) cc_final: 0.8721 (pp30) REVERT: BH 279 ASP cc_start: 0.8542 (p0) cc_final: 0.8340 (p0) REVERT: BH 312 MET cc_start: 0.8786 (ptp) cc_final: 0.8572 (ptp) REVERT: BH 313 TYR cc_start: 0.8723 (m-80) cc_final: 0.8489 (m-80) REVERT: BH 360 GLU cc_start: 0.7997 (mp0) cc_final: 0.7649 (mp0) REVERT: BK 72 GLN cc_start: 0.9004 (mt0) cc_final: 0.8650 (mt0) REVERT: BK 122 LYS cc_start: 0.9345 (mttp) cc_final: 0.8691 (tptp) REVERT: BK 123 TYR cc_start: 0.8205 (t80) cc_final: 0.7975 (t80) REVERT: BK 129 GLU cc_start: 0.8773 (tp30) cc_final: 0.8263 (mm-30) REVERT: BK 181 GLU cc_start: 0.8505 (OUTLIER) cc_final: 0.7589 (pm20) REVERT: Bd 52 MET cc_start: 0.9008 (tpp) cc_final: 0.8199 (tpt) REVERT: Bd 55 MET cc_start: 0.9191 (tmm) cc_final: 0.8857 (tmm) REVERT: Bd 59 GLU cc_start: 0.8981 (mt-10) cc_final: 0.8082 (mt-10) REVERT: Bd 94 LEU cc_start: 0.9627 (tp) cc_final: 0.9426 (tp) REVERT: Bd 114 SER cc_start: 0.8646 (m) cc_final: 0.8311 (m) REVERT: Bd 126 GLU cc_start: 0.8764 (tt0) cc_final: 0.8205 (tt0) REVERT: Bd 127 SER cc_start: 0.9173 (OUTLIER) cc_final: 0.8640 (p) REVERT: Bd 130 GLU cc_start: 0.7793 (pm20) cc_final: 0.7495 (pm20) REVERT: Bd 134 ASP cc_start: 0.8861 (p0) cc_final: 0.8628 (p0) REVERT: Bd 138 GLN cc_start: 0.9082 (tt0) cc_final: 0.8856 (tt0) REVERT: Bd 150 ASN cc_start: 0.8962 (p0) cc_final: 0.8350 (p0) REVERT: Bd 152 GLN cc_start: 0.8751 (mm-40) cc_final: 0.8373 (mm-40) REVERT: CC 60 LYS cc_start: 0.9089 (ptpt) cc_final: 0.8814 (ptpp) REVERT: CC 77 LYS cc_start: 0.9210 (tttt) cc_final: 0.8879 (tttp) REVERT: CC 81 GLU cc_start: 0.8173 (mt-10) cc_final: 0.7738 (mt-10) REVERT: CC 86 GLN cc_start: 0.9140 (mm-40) cc_final: 0.8027 (mm-40) REVERT: CC 95 ASP cc_start: 0.8970 (t0) cc_final: 0.8672 (t0) REVERT: CC 117 LEU cc_start: 0.9556 (tm) cc_final: 0.9302 (tm) REVERT: CC 123 GLN cc_start: 0.9415 (mt0) cc_final: 0.7703 (mm-40) REVERT: CC 180 THR cc_start: 0.9052 (OUTLIER) cc_final: 0.8703 (p) REVERT: CC 182 ARG cc_start: 0.8309 (ttm110) cc_final: 0.7882 (ttm110) REVERT: CC 185 LYS cc_start: 0.9302 (mtmm) cc_final: 0.8144 (mtmm) REVERT: CC 190 GLN cc_start: 0.9022 (OUTLIER) cc_final: 0.8561 (tm-30) REVERT: CC 203 LYS cc_start: 0.9247 (ttpp) cc_final: 0.9039 (mtpp) REVERT: CC 204 GLU cc_start: 0.9400 (tt0) cc_final: 0.9189 (tt0) REVERT: CC 214 LYS cc_start: 0.9249 (ttpt) cc_final: 0.8834 (ttmm) REVERT: CC 220 MET cc_start: 0.9774 (mtt) cc_final: 0.9514 (mtp) REVERT: CC 234 THR cc_start: 0.8115 (OUTLIER) cc_final: 0.7619 (p) REVERT: CC 239 GLU cc_start: 0.9149 (tt0) cc_final: 0.8443 (tt0) REVERT: CC 254 GLU cc_start: 0.9358 (pt0) cc_final: 0.8484 (pm20) REVERT: CC 258 ASN cc_start: 0.9027 (OUTLIER) cc_final: 0.8459 (p0) REVERT: CC 263 ARG cc_start: 0.8575 (mmm160) cc_final: 0.8092 (mmm-85) REVERT: CD 27 LYS cc_start: 0.8988 (mmmm) cc_final: 0.8361 (mmtp) REVERT: CD 54 GLU cc_start: 0.8751 (mt-10) cc_final: 0.7883 (mt-10) REVERT: CD 68 ASP cc_start: 0.9413 (p0) cc_final: 0.9081 (p0) REVERT: CD 80 GLN cc_start: 0.9186 (mm110) cc_final: 0.8860 (mm-40) REVERT: CD 97 ARG cc_start: 0.9039 (mmm-85) cc_final: 0.8770 (mmm-85) REVERT: CD 105 ARG cc_start: 0.9058 (ttm110) cc_final: 0.8599 (tpp80) REVERT: CD 124 LYS cc_start: 0.9432 (mtmm) cc_final: 0.9110 (mmmt) REVERT: CD 126 GLU cc_start: 0.8867 (tp30) cc_final: 0.8654 (tp30) REVERT: CD 133 ARG cc_start: 0.8805 (ttt-90) cc_final: 0.8469 (ttt90) REVERT: CD 134 ASP cc_start: 0.9243 (OUTLIER) cc_final: 0.8913 (m-30) REVERT: CH 278 ASN cc_start: 0.8257 (t0) cc_final: 0.7477 (t0) REVERT: CH 279 ASP cc_start: 0.9159 (p0) cc_final: 0.8923 (p0) REVERT: CH 297 VAL cc_start: 0.9510 (OUTLIER) cc_final: 0.9149 (m) REVERT: CH 311 LYS cc_start: 0.9493 (mmtm) cc_final: 0.9135 (mmmm) REVERT: CH 312 MET cc_start: 0.8494 (ptp) cc_final: 0.8161 (ptp) REVERT: CH 329 MET cc_start: 0.7500 (mtt) cc_final: 0.7182 (mtt) REVERT: CH 339 GLU cc_start: 0.8458 (tt0) cc_final: 0.7983 (tt0) REVERT: CH 358 LYS cc_start: 0.8483 (mptt) cc_final: 0.7944 (mptt) REVERT: CH 360 GLU cc_start: 0.8059 (mp0) cc_final: 0.7637 (mp0) REVERT: CK 55 LYS cc_start: 0.9323 (ttmm) cc_final: 0.8865 (tttp) REVERT: CK 59 ASP cc_start: 0.9346 (m-30) cc_final: 0.9144 (m-30) REVERT: CK 91 LEU cc_start: 0.9330 (mt) cc_final: 0.9112 (mt) REVERT: CK 96 TYR cc_start: 0.9080 (m-80) cc_final: 0.8644 (m-80) REVERT: CK 122 LYS cc_start: 0.9352 (mttp) cc_final: 0.8538 (tptp) REVERT: CK 157 GLN cc_start: 0.8999 (pt0) cc_final: 0.8318 (pm20) REVERT: CK 163 LYS cc_start: 0.9164 (mtpp) cc_final: 0.8916 (mtpp) REVERT: Cd 43 GLU cc_start: 0.8535 (pp20) cc_final: 0.8074 (pp20) REVERT: Cd 52 MET cc_start: 0.9001 (tpp) cc_final: 0.8747 (tpt) REVERT: Cd 54 GLU cc_start: 0.8869 (pp20) cc_final: 0.8406 (pp20) REVERT: Cd 55 MET cc_start: 0.9326 (tmm) cc_final: 0.8840 (tmm) REVERT: Cd 80 GLN cc_start: 0.9358 (tp40) cc_final: 0.9060 (tp40) REVERT: Cd 130 GLU cc_start: 0.8719 (mm-30) cc_final: 0.8406 (mm-30) REVERT: Cd 141 LYS cc_start: 0.9200 (ttpt) cc_final: 0.8788 (ttmm) REVERT: Cd 152 GLN cc_start: 0.8827 (mp10) cc_final: 0.8277 (mm-40) REVERT: Cd 155 GLU cc_start: 0.7950 (pt0) cc_final: 0.7353 (pt0) REVERT: DC 100 VAL cc_start: 0.9639 (m) cc_final: 0.9428 (p) REVERT: DC 112 GLU cc_start: 0.8119 (tt0) cc_final: 0.7780 (tt0) REVERT: DC 123 GLN cc_start: 0.9234 (mt0) cc_final: 0.9019 (mt0) REVERT: DC 133 LYS cc_start: 0.8839 (tttm) cc_final: 0.8507 (tttp) REVERT: DC 136 LYS cc_start: 0.9323 (mmmm) cc_final: 0.9010 (ttmm) REVERT: DC 181 GLU cc_start: 0.8790 (tm-30) cc_final: 0.8003 (tm-30) REVERT: DC 182 ARG cc_start: 0.8351 (ttm110) cc_final: 0.8010 (ttm110) REVERT: DC 185 LYS cc_start: 0.8683 (ptpp) cc_final: 0.7921 (mtmm) REVERT: DC 190 GLN cc_start: 0.8783 (OUTLIER) cc_final: 0.8462 (tm-30) REVERT: DC 203 LYS cc_start: 0.9589 (ttpp) cc_final: 0.9177 (ttmm) REVERT: DC 214 LYS cc_start: 0.9303 (ttpt) cc_final: 0.8777 (ttmm) REVERT: DC 256 ASN cc_start: 0.8514 (OUTLIER) cc_final: 0.8248 (p0) REVERT: DD 40 LYS cc_start: 0.8369 (tttt) cc_final: 0.8148 (tttt) REVERT: DD 50 ASP cc_start: 0.8320 (p0) cc_final: 0.7490 (p0) REVERT: DD 54 GLU cc_start: 0.8676 (OUTLIER) cc_final: 0.8301 (mp0) REVERT: DD 55 MET cc_start: 0.8910 (ttp) cc_final: 0.8532 (ttp) REVERT: DD 68 ASP cc_start: 0.8769 (p0) cc_final: 0.8563 (p0) REVERT: DD 124 LYS cc_start: 0.8614 (mmmt) cc_final: 0.7992 (mmmt) REVERT: DD 133 ARG cc_start: 0.8873 (ttt-90) cc_final: 0.8561 (ttt-90) REVERT: DD 134 ASP cc_start: 0.9101 (t0) cc_final: 0.8718 (t0) REVERT: DH 278 ASN cc_start: 0.9207 (t0) cc_final: 0.8320 (t0) REVERT: DH 279 ASP cc_start: 0.9384 (p0) cc_final: 0.9072 (p0) REVERT: DH 286 GLU cc_start: 0.8886 (OUTLIER) cc_final: 0.8100 (mt-10) REVERT: DH 311 LYS cc_start: 0.9412 (mttm) cc_final: 0.9129 (mttm) REVERT: DH 312 MET cc_start: 0.9089 (ptp) cc_final: 0.8464 (ptp) REVERT: DH 338 TYR cc_start: 0.9498 (m-80) cc_final: 0.9010 (m-80) REVERT: DH 353 LYS cc_start: 0.9547 (tppp) cc_final: 0.8971 (tptm) REVERT: DH 356 GLN cc_start: 0.9040 (mt0) cc_final: 0.8746 (mt0) REVERT: DK 74 TYR cc_start: 0.8447 (m-80) cc_final: 0.8218 (m-10) REVERT: DK 123 TYR cc_start: 0.8497 (t80) cc_final: 0.8171 (t80) REVERT: DK 129 GLU cc_start: 0.8979 (tp30) cc_final: 0.8769 (tp30) REVERT: DK 181 GLU cc_start: 0.7534 (pm20) cc_final: 0.7217 (pm20) REVERT: Dd 32 ASN cc_start: 0.9484 (m-40) cc_final: 0.9240 (m-40) REVERT: Dd 55 MET cc_start: 0.9202 (tmm) cc_final: 0.8743 (tmm) REVERT: Dd 59 GLU cc_start: 0.9059 (mt-10) cc_final: 0.8565 (mt-10) REVERT: Dd 73 ILE cc_start: 0.9330 (mt) cc_final: 0.9064 (mp) REVERT: Dd 94 LEU cc_start: 0.9622 (tp) cc_final: 0.9117 (tp) REVERT: Dd 119 ILE cc_start: 0.9359 (pt) cc_final: 0.9058 (pt) REVERT: Dd 130 GLU cc_start: 0.8878 (mm-30) cc_final: 0.8523 (mm-30) REVERT: Dd 136 ASP cc_start: 0.9100 (t0) cc_final: 0.8713 (t0) REVERT: Dd 138 GLN cc_start: 0.9301 (tt0) cc_final: 0.8791 (tt0) REVERT: EC 60 LYS cc_start: 0.8551 (pttm) cc_final: 0.7810 (ptpp) REVERT: EC 65 SER cc_start: 0.8994 (m) cc_final: 0.8612 (p) REVERT: EC 82 GLN cc_start: 0.9450 (tp40) cc_final: 0.9179 (tp40) REVERT: EC 86 GLN cc_start: 0.9269 (mm-40) cc_final: 0.9037 (mm110) REVERT: EC 94 TYR cc_start: 0.9277 (m-80) cc_final: 0.9062 (m-80) REVERT: EC 123 GLN cc_start: 0.9206 (mm-40) cc_final: 0.8596 (mm-40) REVERT: EC 133 LYS cc_start: 0.8239 (tttm) cc_final: 0.8034 (tmtt) REVERT: EC 149 GLN cc_start: 0.9130 (mt0) cc_final: 0.8480 (mp10) REVERT: EC 185 LYS cc_start: 0.9452 (mtmm) cc_final: 0.9071 (mttp) REVERT: EC 199 ILE cc_start: 0.8789 (mt) cc_final: 0.8318 (mp) REVERT: EC 254 GLU cc_start: 0.9463 (pt0) cc_final: 0.9021 (pm20) REVERT: EC 258 ASN cc_start: 0.8788 (OUTLIER) cc_final: 0.7864 (p0) REVERT: EC 263 ARG cc_start: 0.8355 (mmm160) cc_final: 0.7992 (mmm-85) REVERT: ED 31 ASN cc_start: 0.9208 (p0) cc_final: 0.8897 (p0) REVERT: ED 50 ASP cc_start: 0.8678 (p0) cc_final: 0.8458 (p0) REVERT: ED 54 GLU cc_start: 0.8755 (mt-10) cc_final: 0.8443 (mp0) REVERT: ED 55 MET cc_start: 0.9360 (ttp) cc_final: 0.8960 (tmm) REVERT: ED 59 GLU cc_start: 0.8354 (pp20) cc_final: 0.8100 (pp20) REVERT: ED 97 ARG cc_start: 0.8364 (mtp180) cc_final: 0.7803 (mmm-85) REVERT: ED 128 LEU cc_start: 0.9476 (pt) cc_final: 0.9185 (pt) REVERT: ED 136 ASP cc_start: 0.8546 (t70) cc_final: 0.8205 (t0) REVERT: EH 278 ASN cc_start: 0.8517 (t0) cc_final: 0.8182 (t0) REVERT: EH 329 MET cc_start: 0.8754 (mtm) cc_final: 0.8374 (mtm) REVERT: EH 341 GLN cc_start: 0.8932 (mm110) cc_final: 0.8594 (mm110) REVERT: EH 353 LYS cc_start: 0.9288 (tptp) cc_final: 0.9067 (tppp) REVERT: EH 355 MET cc_start: 0.9088 (mtp) cc_final: 0.8157 (mtm) REVERT: EH 358 LYS cc_start: 0.9422 (ptmm) cc_final: 0.9105 (ptmm) REVERT: EK 55 LYS cc_start: 0.9263 (ttmm) cc_final: 0.9002 (tttm) REVERT: EK 59 ASP cc_start: 0.8530 (m-30) cc_final: 0.8257 (m-30) REVERT: EK 62 LYS cc_start: 0.9456 (mttt) cc_final: 0.9123 (mttp) REVERT: EK 72 GLN cc_start: 0.8962 (mt0) cc_final: 0.8642 (mt0) REVERT: EK 86 ASP cc_start: 0.8891 (OUTLIER) cc_final: 0.8617 (p0) REVERT: EK 107 LYS cc_start: 0.9329 (mttt) cc_final: 0.9125 (mmtm) REVERT: EK 108 GLN cc_start: 0.9289 (mm-40) cc_final: 0.8956 (mm-40) REVERT: EK 129 GLU cc_start: 0.8527 (tp30) cc_final: 0.8270 (tm-30) REVERT: EK 163 LYS cc_start: 0.9247 (mtpp) cc_final: 0.8958 (mtpp) REVERT: EK 170 LEU cc_start: 0.9306 (pt) cc_final: 0.8968 (pt) REVERT: EK 181 GLU cc_start: 0.7378 (pm20) cc_final: 0.6833 (pm20) REVERT: Ed 32 ASN cc_start: 0.9357 (m-40) cc_final: 0.8919 (m110) REVERT: Ed 59 GLU cc_start: 0.9196 (OUTLIER) cc_final: 0.8861 (mt-10) REVERT: Ed 130 GLU cc_start: 0.8828 (mm-30) cc_final: 0.8586 (mm-30) REVERT: Ed 136 ASP cc_start: 0.9132 (t0) cc_final: 0.8927 (t0) REVERT: Ed 138 GLN cc_start: 0.9195 (tt0) cc_final: 0.8866 (tt0) REVERT: Ed 150 ASN cc_start: 0.8931 (p0) cc_final: 0.8714 (p0) REVERT: FC 77 LYS cc_start: 0.9110 (tttt) cc_final: 0.8766 (ttpp) REVERT: FC 82 GLN cc_start: 0.9437 (tp40) cc_final: 0.9044 (mm-40) REVERT: FC 99 LEU cc_start: 0.9485 (OUTLIER) cc_final: 0.9196 (mm) REVERT: FC 123 GLN cc_start: 0.9167 (mm-40) cc_final: 0.8643 (mm-40) REVERT: FC 133 LYS cc_start: 0.9304 (tttm) cc_final: 0.8755 (tttm) REVERT: FC 136 LYS cc_start: 0.8629 (mmmm) cc_final: 0.8404 (mtmm) REVERT: FC 149 GLN cc_start: 0.8963 (mt0) cc_final: 0.8420 (mp10) REVERT: FC 182 ARG cc_start: 0.8336 (ttm110) cc_final: 0.7871 (ttm110) REVERT: FC 185 LYS cc_start: 0.9056 (mtmm) cc_final: 0.8740 (mttp) REVERT: FC 211 LEU cc_start: 0.9638 (tt) cc_final: 0.9352 (tt) REVERT: FD 27 LYS cc_start: 0.9243 (mttp) cc_final: 0.9013 (mmmm) REVERT: FD 33 PRO cc_start: 0.8831 (Cg_exo) cc_final: 0.8605 (Cg_endo) REVERT: FD 35 ASP cc_start: 0.8624 (t0) cc_final: 0.8419 (t70) REVERT: FD 40 LYS cc_start: 0.9276 (mtpt) cc_final: 0.8842 (mtpt) REVERT: FD 78 ASN cc_start: 0.9373 (m-40) cc_final: 0.9110 (p0) REVERT: FD 105 ARG cc_start: 0.8894 (ttm110) cc_final: 0.8167 (mtm-85) REVERT: FD 126 GLU cc_start: 0.8726 (tm-30) cc_final: 0.7953 (tm-30) REVERT: FD 133 ARG cc_start: 0.8688 (ttt-90) cc_final: 0.8463 (ttt90) REVERT: FD 156 LEU cc_start: 0.9390 (tt) cc_final: 0.9176 (tt) REVERT: FH 278 ASN cc_start: 0.7995 (t0) cc_final: 0.7608 (t0) REVERT: FH 311 LYS cc_start: 0.8995 (mttm) cc_final: 0.8700 (mtpp) REVERT: FH 329 MET cc_start: 0.8046 (mtt) cc_final: 0.7760 (mtt) REVERT: FH 338 TYR cc_start: 0.8519 (m-80) cc_final: 0.8134 (m-80) REVERT: FH 355 MET cc_start: 0.9093 (mtp) cc_final: 0.8600 (mtp) REVERT: FK 55 LYS cc_start: 0.9446 (ttmm) cc_final: 0.8901 (ttmm) REVERT: FK 59 ASP cc_start: 0.9018 (m-30) cc_final: 0.8704 (m-30) REVERT: FK 76 ILE cc_start: 0.9643 (OUTLIER) cc_final: 0.9310 (mt) REVERT: FK 78 ILE cc_start: 0.9629 (OUTLIER) cc_final: 0.9388 (mp) REVERT: FK 86 ASP cc_start: 0.8901 (OUTLIER) cc_final: 0.8541 (p0) REVERT: FK 91 LEU cc_start: 0.8695 (mt) cc_final: 0.8350 (mt) REVERT: FK 100 ASN cc_start: 0.8955 (m-40) cc_final: 0.8605 (m110) REVERT: FK 162 ASP cc_start: 0.9047 (m-30) cc_final: 0.8711 (m-30) REVERT: FK 181 GLU cc_start: 0.8384 (pm20) cc_final: 0.7777 (pm20) REVERT: Fd 59 GLU cc_start: 0.9241 (mt-10) cc_final: 0.8482 (mt-10) REVERT: Fd 68 ASP cc_start: 0.8953 (p0) cc_final: 0.8652 (p0) REVERT: Fd 105 ARG cc_start: 0.8472 (mtm110) cc_final: 0.8067 (ttp-110) REVERT: Fd 138 GLN cc_start: 0.9191 (tt0) cc_final: 0.8896 (tt0) REVERT: Fd 150 ASN cc_start: 0.8978 (p0) cc_final: 0.8657 (p0) REVERT: Fd 157 ARG cc_start: 0.8624 (OUTLIER) cc_final: 0.6902 (mtp85) REVERT: GC 72 LEU cc_start: 0.9719 (OUTLIER) cc_final: 0.9300 (tp) REVERT: GC 77 LYS cc_start: 0.9559 (tttt) cc_final: 0.8721 (tttm) REVERT: GC 78 ILE cc_start: 0.9620 (mm) cc_final: 0.9360 (mm) REVERT: GC 81 GLU cc_start: 0.8577 (mt-10) cc_final: 0.8205 (mp0) REVERT: GC 83 LEU cc_start: 0.9749 (mt) cc_final: 0.9531 (mt) REVERT: GC 123 GLN cc_start: 0.9128 (mt0) cc_final: 0.8817 (mp10) REVERT: GC 136 LYS cc_start: 0.9095 (OUTLIER) cc_final: 0.8561 (mmmm) REVERT: GC 155 TYR cc_start: 0.9002 (t80) cc_final: 0.8751 (t80) REVERT: GC 180 THR cc_start: 0.9060 (OUTLIER) cc_final: 0.8734 (p) REVERT: GC 182 ARG cc_start: 0.8349 (ttm110) cc_final: 0.7872 (ttm110) REVERT: GC 185 LYS cc_start: 0.9071 (mtmm) cc_final: 0.8796 (mtmm) REVERT: GC 190 GLN cc_start: 0.8713 (OUTLIER) cc_final: 0.8191 (tm-30) REVERT: GC 203 LYS cc_start: 0.9308 (ttpp) cc_final: 0.9050 (ttmm) REVERT: GC 214 LYS cc_start: 0.9182 (ttpt) cc_final: 0.8980 (ttmm) REVERT: GC 239 GLU cc_start: 0.8515 (OUTLIER) cc_final: 0.8030 (mm-30) REVERT: GD 26 LYS cc_start: 0.8932 (ptmt) cc_final: 0.8381 (ptmt) REVERT: GD 27 LYS cc_start: 0.9118 (mttp) cc_final: 0.8660 (mmmm) REVERT: GD 40 LYS cc_start: 0.8383 (tttt) cc_final: 0.8164 (mttt) REVERT: GD 52 MET cc_start: 0.9319 (tpp) cc_final: 0.8728 (tpp) REVERT: GD 54 GLU cc_start: 0.8961 (mt-10) cc_final: 0.8715 (mt-10) REVERT: GD 71 LEU cc_start: 0.8851 (tp) cc_final: 0.8586 (tt) REVERT: GD 80 GLN cc_start: 0.9368 (mm110) cc_final: 0.8891 (mm-40) REVERT: GD 100 LYS cc_start: 0.9448 (ptmm) cc_final: 0.9182 (ptmm) REVERT: GD 105 ARG cc_start: 0.8513 (ttm110) cc_final: 0.8190 (mtm180) REVERT: GD 126 GLU cc_start: 0.8608 (tt0) cc_final: 0.8304 (tt0) REVERT: GD 131 ILE cc_start: 0.9770 (mm) cc_final: 0.9227 (mm) REVERT: GD 133 ARG cc_start: 0.8475 (ttt-90) cc_final: 0.8259 (ttt-90) REVERT: GD 137 TYR cc_start: 0.8772 (t80) cc_final: 0.8117 (t80) REVERT: GD 142 LYS cc_start: 0.9429 (OUTLIER) cc_final: 0.8812 (mmmm) REVERT: GH 278 ASN cc_start: 0.8712 (t0) cc_final: 0.8478 (t0) REVERT: GH 286 GLU cc_start: 0.8482 (mm-30) cc_final: 0.8042 (mm-30) REVERT: GH 329 MET cc_start: 0.8772 (mtt) cc_final: 0.8420 (mtt) REVERT: GK 57 MET cc_start: 0.9313 (mtm) cc_final: 0.8995 (mtp) REVERT: GK 62 LYS cc_start: 0.9148 (mttt) cc_final: 0.8888 (mttp) REVERT: GK 65 ILE cc_start: 0.9373 (mm) cc_final: 0.9103 (mm) REVERT: GK 72 GLN cc_start: 0.8997 (mt0) cc_final: 0.8607 (mt0) REVERT: GK 74 TYR cc_start: 0.8551 (m-80) cc_final: 0.8312 (m-80) REVERT: GK 83 LEU cc_start: 0.9363 (mt) cc_final: 0.8894 (mp) REVERT: GK 91 LEU cc_start: 0.9339 (mt) cc_final: 0.9013 (tp) REVERT: GK 96 TYR cc_start: 0.8899 (m-80) cc_final: 0.8236 (m-80) REVERT: GK 107 LYS cc_start: 0.9316 (ttmt) cc_final: 0.8846 (mtmt) REVERT: GK 122 LYS cc_start: 0.9332 (OUTLIER) cc_final: 0.8740 (tttp) REVERT: GK 147 GLN cc_start: 0.9042 (mm110) cc_final: 0.8792 (mm110) REVERT: Gd 36 ASP cc_start: 0.8894 (OUTLIER) cc_final: 0.7847 (t0) REVERT: Gd 59 GLU cc_start: 0.9169 (mt-10) cc_final: 0.8679 (mt-10) REVERT: Gd 82 ARG cc_start: 0.8718 (OUTLIER) cc_final: 0.8176 (mmm-85) REVERT: Gd 126 GLU cc_start: 0.8739 (tp30) cc_final: 0.8446 (tt0) REVERT: Gd 136 ASP cc_start: 0.9225 (t70) cc_final: 0.8774 (t0) REVERT: Gd 138 GLN cc_start: 0.9065 (tt0) cc_final: 0.8161 (tt0) REVERT: HC 77 LYS cc_start: 0.9390 (tttt) cc_final: 0.8369 (ttmt) REVERT: HC 81 GLU cc_start: 0.8622 (OUTLIER) cc_final: 0.8251 (pm20) REVERT: HC 85 LYS cc_start: 0.9427 (ttmt) cc_final: 0.9203 (ttmm) REVERT: HC 128 SER cc_start: 0.9417 (t) cc_final: 0.8894 (m) REVERT: HC 155 TYR cc_start: 0.9234 (t80) cc_final: 0.8653 (t80) REVERT: HC 157 LYS cc_start: 0.7566 (tptt) cc_final: 0.7248 (tppt) REVERT: HC 182 ARG cc_start: 0.8011 (ttm110) cc_final: 0.7535 (ttm110) REVERT: HC 185 LYS cc_start: 0.9099 (mtmm) cc_final: 0.8722 (mtmm) REVERT: HC 203 LYS cc_start: 0.9448 (ttpp) cc_final: 0.9107 (ttpp) REVERT: HC 213 ARG cc_start: 0.9144 (mmm-85) cc_final: 0.8412 (mmm-85) REVERT: HD 27 LYS cc_start: 0.8863 (mmmt) cc_final: 0.8632 (mmmt) REVERT: HD 40 LYS cc_start: 0.9295 (OUTLIER) cc_final: 0.9090 (ttmm) REVERT: HD 50 ASP cc_start: 0.8587 (p0) cc_final: 0.7941 (p0) REVERT: HD 52 MET cc_start: 0.9133 (mmm) cc_final: 0.8869 (mmm) REVERT: HD 54 GLU cc_start: 0.8707 (mp0) cc_final: 0.7862 (mp0) REVERT: HD 55 MET cc_start: 0.9179 (ttp) cc_final: 0.8477 (ttp) REVERT: HD 82 ARG cc_start: 0.8997 (tpp80) cc_final: 0.8579 (tpp80) REVERT: HD 124 LYS cc_start: 0.9062 (OUTLIER) cc_final: 0.8709 (mppt) REVERT: HD 128 LEU cc_start: 0.9661 (OUTLIER) cc_final: 0.9312 (tp) REVERT: HD 137 TYR cc_start: 0.9215 (t80) cc_final: 0.8284 (t80) REVERT: HD 152 GLN cc_start: 0.9319 (mt0) cc_final: 0.8986 (pp30) REVERT: HH 278 ASN cc_start: 0.8453 (t0) cc_final: 0.7872 (t0) REVERT: HH 286 GLU cc_start: 0.8534 (OUTLIER) cc_final: 0.8247 (mm-30) REVERT: HH 297 VAL cc_start: 0.9527 (OUTLIER) cc_final: 0.8529 (m) REVERT: HH 341 GLN cc_start: 0.8856 (mm-40) cc_final: 0.8585 (mm110) REVERT: HH 342 LYS cc_start: 0.9086 (ptpt) cc_final: 0.8750 (ptpp) REVERT: HH 353 LYS cc_start: 0.9253 (mtpp) cc_final: 0.8602 (ttmm) REVERT: HH 358 LYS cc_start: 0.8518 (mptt) cc_final: 0.8165 (mptt) REVERT: HH 360 GLU cc_start: 0.8906 (mp0) cc_final: 0.8307 (mp0) REVERT: HK 55 LYS cc_start: 0.9294 (ttmm) cc_final: 0.8950 (ttmm) REVERT: HK 59 ASP cc_start: 0.8983 (m-30) cc_final: 0.8705 (m-30) REVERT: HK 62 LYS cc_start: 0.9435 (mttt) cc_final: 0.9203 (mmmm) REVERT: HK 91 LEU cc_start: 0.9377 (mt) cc_final: 0.9121 (mt) REVERT: HK 107 LYS cc_start: 0.9510 (mttp) cc_final: 0.9127 (mmtt) REVERT: HK 129 GLU cc_start: 0.8760 (tp30) cc_final: 0.8414 (tm-30) REVERT: HK 147 GLN cc_start: 0.9054 (mm110) cc_final: 0.8562 (mm110) REVERT: HK 159 LEU cc_start: 0.8899 (OUTLIER) cc_final: 0.8681 (mt) REVERT: Hd 54 GLU cc_start: 0.8717 (pp20) cc_final: 0.8224 (pp20) REVERT: Hd 55 MET cc_start: 0.9325 (pp-130) cc_final: 0.8461 (tmm) REVERT: Hd 59 GLU cc_start: 0.9113 (mt-10) cc_final: 0.8857 (mt-10) REVERT: Hd 60 LYS cc_start: 0.9537 (OUTLIER) cc_final: 0.9300 (ttpt) REVERT: Hd 68 ASP cc_start: 0.8867 (p0) cc_final: 0.8580 (p0) REVERT: Hd 97 ARG cc_start: 0.9005 (mtt-85) cc_final: 0.8725 (mtp85) REVERT: Hd 119 ILE cc_start: 0.9496 (pt) cc_final: 0.9185 (mp) REVERT: Hd 125 ASP cc_start: 0.7520 (t0) cc_final: 0.7240 (t0) REVERT: Hd 152 GLN cc_start: 0.8519 (mm-40) cc_final: 0.8199 (mm-40) REVERT: IC 77 LYS cc_start: 0.9506 (tttm) cc_final: 0.8603 (tttm) REVERT: IC 81 GLU cc_start: 0.8762 (OUTLIER) cc_final: 0.8391 (pm20) REVERT: IC 126 ARG cc_start: 0.8330 (OUTLIER) cc_final: 0.7893 (ttt-90) REVERT: IC 133 LYS cc_start: 0.9070 (tttm) cc_final: 0.8271 (tttm) REVERT: IC 155 TYR cc_start: 0.9105 (t80) cc_final: 0.8902 (t80) REVERT: IC 182 ARG cc_start: 0.8397 (ttm110) cc_final: 0.7705 (ttm110) REVERT: IC 234 THR cc_start: 0.9442 (OUTLIER) cc_final: 0.8990 (p) REVERT: ID 26 LYS cc_start: 0.8601 (ptmt) cc_final: 0.8151 (ptpt) REVERT: ID 39 ILE cc_start: 0.8990 (OUTLIER) cc_final: 0.7683 (pt) REVERT: ID 40 LYS cc_start: 0.8900 (tttp) cc_final: 0.8588 (tttp) REVERT: ID 43 GLU cc_start: 0.9011 (OUTLIER) cc_final: 0.8574 (mt-10) REVERT: ID 50 ASP cc_start: 0.8626 (p0) cc_final: 0.8247 (p0) REVERT: ID 52 MET cc_start: 0.8999 (mmt) cc_final: 0.8784 (mmm) REVERT: ID 53 LEU cc_start: 0.9516 (tp) cc_final: 0.9307 (tp) REVERT: ID 54 GLU cc_start: 0.8801 (mt-10) cc_final: 0.8314 (mp0) REVERT: ID 55 MET cc_start: 0.9146 (ttp) cc_final: 0.8835 (ttp) REVERT: ID 57 LYS cc_start: 0.9433 (mttt) cc_final: 0.8925 (ttmt) REVERT: ID 59 GLU cc_start: 0.7867 (pt0) cc_final: 0.7544 (pt0) REVERT: ID 93 GLU cc_start: 0.8512 (tm-30) cc_final: 0.7640 (tm-30) REVERT: ID 97 ARG cc_start: 0.8893 (mtp-110) cc_final: 0.8446 (mmm-85) REVERT: ID 105 ARG cc_start: 0.8842 (ttm110) cc_final: 0.8353 (ttm110) REVERT: ID 109 LEU cc_start: 0.9406 (mm) cc_final: 0.8845 (mp) REVERT: ID 134 ASP cc_start: 0.8922 (t0) cc_final: 0.8677 (t0) REVERT: IH 278 ASN cc_start: 0.8826 (t0) cc_final: 0.8254 (t0) REVERT: IH 279 ASP cc_start: 0.8897 (p0) cc_final: 0.8621 (p0) REVERT: IH 297 VAL cc_start: 0.9370 (OUTLIER) cc_final: 0.8397 (m) REVERT: IH 339 GLU cc_start: 0.8849 (tt0) cc_final: 0.8611 (tt0) REVERT: IH 358 LYS cc_start: 0.8366 (mmtm) cc_final: 0.8047 (mptt) REVERT: IH 360 GLU cc_start: 0.8459 (mp0) cc_final: 0.8102 (mp0) REVERT: IK 50 ASP cc_start: 0.8373 (p0) cc_final: 0.8168 (p0) REVERT: IK 62 LYS cc_start: 0.9412 (mttt) cc_final: 0.9005 (mttm) REVERT: IK 72 GLN cc_start: 0.8773 (mt0) cc_final: 0.8530 (mt0) REVERT: IK 100 ASN cc_start: 0.8969 (m-40) cc_final: 0.8518 (m110) REVERT: IK 101 GLU cc_start: 0.8439 (pt0) cc_final: 0.8107 (pm20) REVERT: IK 108 GLN cc_start: 0.8935 (mm-40) cc_final: 0.8496 (mm-40) REVERT: IK 170 LEU cc_start: 0.8582 (OUTLIER) cc_final: 0.8270 (pp) REVERT: IK 181 GLU cc_start: 0.6830 (pm20) cc_final: 0.6480 (pm20) REVERT: Id 54 GLU cc_start: 0.8917 (pp20) cc_final: 0.8348 (pp20) REVERT: Id 55 MET cc_start: 0.9499 (tmm) cc_final: 0.8906 (tmm) REVERT: Id 59 GLU cc_start: 0.9247 (mt-10) cc_final: 0.8849 (mt-10) REVERT: Id 80 GLN cc_start: 0.9161 (mm-40) cc_final: 0.8913 (mm110) REVERT: Id 93 GLU cc_start: 0.8559 (tm-30) cc_final: 0.8290 (tp30) REVERT: Id 130 GLU cc_start: 0.8901 (mm-30) cc_final: 0.8386 (mm-30) REVERT: Id 138 GLN cc_start: 0.9189 (tt0) cc_final: 0.8965 (tt0) REVERT: Id 155 GLU cc_start: 0.7817 (pt0) cc_final: 0.6562 (pt0) REVERT: JC 64 LEU cc_start: 0.9376 (OUTLIER) cc_final: 0.9095 (tp) REVERT: JC 77 LYS cc_start: 0.9531 (tttt) cc_final: 0.8830 (ttpp) REVERT: JC 81 GLU cc_start: 0.8670 (pt0) cc_final: 0.8469 (pt0) REVERT: JC 123 GLN cc_start: 0.9208 (mt0) cc_final: 0.8787 (mp10) REVERT: JC 133 LYS cc_start: 0.9073 (tttm) cc_final: 0.8615 (tppt) REVERT: JC 147 TRP cc_start: 0.8603 (p90) cc_final: 0.7908 (p90) REVERT: JC 155 TYR cc_start: 0.9021 (t80) cc_final: 0.7902 (t80) REVERT: JC 173 LYS cc_start: 0.5977 (OUTLIER) cc_final: 0.5075 (mtmm) REVERT: JC 179 TYR cc_start: 0.8842 (m-10) cc_final: 0.8641 (m-10) REVERT: JC 190 GLN cc_start: 0.9231 (OUTLIER) cc_final: 0.8361 (tp-100) REVERT: JC 209 MET cc_start: 0.9320 (mtt) cc_final: 0.9004 (mpp) REVERT: JC 214 LYS cc_start: 0.9070 (ttpt) cc_final: 0.8645 (ttmm) REVERT: JC 220 MET cc_start: 0.9518 (mtt) cc_final: 0.9206 (mtt) REVERT: JC 239 GLU cc_start: 0.8501 (OUTLIER) cc_final: 0.7490 (tp30) REVERT: JC 254 GLU cc_start: 0.9300 (pt0) cc_final: 0.8559 (pm20) REVERT: JC 259 SER cc_start: 0.9523 (p) cc_final: 0.9228 (p) REVERT: JD 40 LYS cc_start: 0.8848 (tttt) cc_final: 0.8390 (mtpp) REVERT: JD 43 GLU cc_start: 0.8439 (mt-10) cc_final: 0.7763 (mt-10) REVERT: JD 55 MET cc_start: 0.8878 (ttp) cc_final: 0.7726 (tmm) REVERT: JD 59 GLU cc_start: 0.6916 (mt-10) cc_final: 0.5472 (mt-10) REVERT: JD 62 ILE cc_start: 0.9025 (OUTLIER) cc_final: 0.8822 (pp) REVERT: JD 71 LEU cc_start: 0.9105 (tp) cc_final: 0.8241 (tp) REVERT: JD 92 GLU cc_start: 0.9067 (pm20) cc_final: 0.8851 (pm20) REVERT: JD 106 PHE cc_start: 0.8736 (t80) cc_final: 0.8439 (t80) REVERT: JD 126 GLU cc_start: 0.8123 (tm-30) cc_final: 0.7802 (tm-30) REVERT: JD 130 GLU cc_start: 0.9023 (mt-10) cc_final: 0.8800 (mt-10) REVERT: JD 133 ARG cc_start: 0.8601 (ttt-90) cc_final: 0.8083 (ttm-80) REVERT: JD 152 GLN cc_start: 0.8995 (mt0) cc_final: 0.8750 (pp30) REVERT: JH 286 GLU cc_start: 0.8610 (mm-30) cc_final: 0.8377 (mm-30) REVERT: JH 297 VAL cc_start: 0.9440 (OUTLIER) cc_final: 0.9091 (m) REVERT: JH 315 ARG cc_start: 0.8543 (ttt90) cc_final: 0.7880 (ttt90) REVERT: JH 338 TYR cc_start: 0.8675 (m-80) cc_final: 0.8410 (m-10) REVERT: JH 341 GLN cc_start: 0.7916 (mm-40) cc_final: 0.7683 (mm-40) REVERT: JH 360 GLU cc_start: 0.8179 (mp0) cc_final: 0.7783 (mp0) REVERT: JK 96 TYR cc_start: 0.8917 (m-80) cc_final: 0.7631 (m-80) REVERT: JK 100 ASN cc_start: 0.8742 (m-40) cc_final: 0.8345 (m-40) REVERT: JK 107 LYS cc_start: 0.9296 (mttp) cc_final: 0.9079 (mmtm) REVERT: JK 122 LYS cc_start: 0.8735 (OUTLIER) cc_final: 0.8165 (tptp) REVERT: JK 170 LEU cc_start: 0.9158 (pt) cc_final: 0.8631 (pt) REVERT: Jd 32 ASN cc_start: 0.9382 (m-40) cc_final: 0.8992 (m110) REVERT: Jd 35 ASP cc_start: 0.8653 (p0) cc_final: 0.8164 (p0) REVERT: Jd 39 ILE cc_start: 0.9328 (mt) cc_final: 0.9122 (mm) REVERT: Jd 41 LEU cc_start: 0.9642 (mt) cc_final: 0.9410 (mt) REVERT: Jd 52 MET cc_start: 0.8907 (tpt) cc_final: 0.7993 (tpt) REVERT: Jd 59 GLU cc_start: 0.8550 (mt-10) cc_final: 0.7615 (mt-10) REVERT: Jd 68 ASP cc_start: 0.9273 (p0) cc_final: 0.9069 (p0) REVERT: Jd 121 ILE cc_start: 0.8920 (mm) cc_final: 0.8696 (mm) REVERT: Jd 126 GLU cc_start: 0.8802 (mm-30) cc_final: 0.7910 (mm-30) REVERT: Jd 130 GLU cc_start: 0.8905 (mm-30) cc_final: 0.8316 (tm-30) REVERT: Jd 131 ILE cc_start: 0.9660 (mm) cc_final: 0.9441 (mm) REVERT: Jd 134 ASP cc_start: 0.8752 (p0) cc_final: 0.7764 (p0) REVERT: Jd 138 GLN cc_start: 0.9320 (tt0) cc_final: 0.8923 (tt0) REVERT: Jd 150 ASN cc_start: 0.8774 (p0) cc_final: 0.8431 (p0) REVERT: KC 77 LYS cc_start: 0.9174 (tttt) cc_final: 0.8484 (ttpp) REVERT: KC 81 GLU cc_start: 0.8673 (mt-10) cc_final: 0.8336 (mm-30) REVERT: KC 82 GLN cc_start: 0.9503 (mm110) cc_final: 0.9129 (mm110) REVERT: KC 85 LYS cc_start: 0.9382 (ttmt) cc_final: 0.9171 (ttpp) REVERT: KC 86 GLN cc_start: 0.9311 (mm-40) cc_final: 0.8532 (mm-40) REVERT: KC 182 ARG cc_start: 0.8018 (ttm110) cc_final: 0.7494 (ttm110) REVERT: KC 203 LYS cc_start: 0.9330 (ttpp) cc_final: 0.9047 (ttpp) REVERT: KC 209 MET cc_start: 0.9125 (mtt) cc_final: 0.8818 (mtm) REVERT: KC 220 MET cc_start: 0.9013 (mtt) cc_final: 0.8662 (mmt) REVERT: KC 263 ARG cc_start: 0.8075 (mmm160) cc_final: 0.7465 (mmm-85) REVERT: KD 39 ILE cc_start: 0.9029 (OUTLIER) cc_final: 0.8737 (mp) REVERT: KD 40 LYS cc_start: 0.8909 (tttt) cc_final: 0.8172 (tttp) REVERT: KD 43 GLU cc_start: 0.8777 (mt-10) cc_final: 0.8210 (mt-10) REVERT: KD 100 LYS cc_start: 0.9449 (ttpt) cc_final: 0.9102 (ttpt) REVERT: KD 105 ARG cc_start: 0.8894 (ttm110) cc_final: 0.8610 (mtm-85) REVERT: KD 109 LEU cc_start: 0.8495 (tp) cc_final: 0.8276 (tp) REVERT: KD 132 LEU cc_start: 0.9640 (OUTLIER) cc_final: 0.9399 (mm) REVERT: KD 133 ARG cc_start: 0.8885 (ttt-90) cc_final: 0.8564 (ttt90) REVERT: KD 152 GLN cc_start: 0.9271 (mt0) cc_final: 0.8724 (mp10) REVERT: KH 278 ASN cc_start: 0.8663 (t0) cc_final: 0.8386 (t0) REVERT: KH 279 ASP cc_start: 0.9069 (p0) cc_final: 0.8642 (p0) REVERT: KH 302 ASP cc_start: 0.8943 (t0) cc_final: 0.8559 (t70) REVERT: KH 315 ARG cc_start: 0.9029 (ttt90) cc_final: 0.8241 (ttt180) REVERT: KH 355 MET cc_start: 0.8905 (mtp) cc_final: 0.8101 (mtp) REVERT: KK 62 LYS cc_start: 0.9079 (mttt) cc_final: 0.8684 (mtmt) REVERT: KK 72 GLN cc_start: 0.8718 (mt0) cc_final: 0.8350 (mt0) REVERT: KK 74 TYR cc_start: 0.7964 (m-80) cc_final: 0.7482 (m-80) REVERT: KK 86 ASP cc_start: 0.9113 (OUTLIER) cc_final: 0.8640 (p0) REVERT: KK 155 PHE cc_start: 0.9366 (m-80) cc_final: 0.8835 (m-80) REVERT: KK 163 LYS cc_start: 0.9598 (mtpp) cc_final: 0.9378 (mtpp) REVERT: KK 168 TYR cc_start: 0.8149 (t80) cc_final: 0.7648 (t80) REVERT: KK 181 GLU cc_start: 0.7917 (pm20) cc_final: 0.7438 (pm20) REVERT: Kd 52 MET cc_start: 0.9073 (tpp) cc_final: 0.8321 (tmm) REVERT: Kd 59 GLU cc_start: 0.8986 (mt-10) cc_final: 0.8529 (mt-10) REVERT: Kd 79 LEU cc_start: 0.9694 (tp) cc_final: 0.9468 (tp) REVERT: Kd 121 ILE cc_start: 0.9092 (mm) cc_final: 0.8838 (mm) REVERT: Kd 126 GLU cc_start: 0.8693 (pm20) cc_final: 0.8074 (pm20) REVERT: Kd 130 GLU cc_start: 0.8873 (mm-30) cc_final: 0.8542 (mm-30) REVERT: Kd 138 GLN cc_start: 0.9214 (tt0) cc_final: 0.8944 (tt0) REVERT: Kd 158 TYR cc_start: 0.9147 (m-80) cc_final: 0.8632 (m-80) REVERT: LC 77 LYS cc_start: 0.9521 (tttt) cc_final: 0.9318 (ttmm) REVERT: LC 82 GLN cc_start: 0.9365 (tp40) cc_final: 0.9069 (tp-100) REVERT: LC 86 GLN cc_start: 0.8960 (mm110) cc_final: 0.8720 (mm-40) REVERT: LC 123 GLN cc_start: 0.9075 (mt0) cc_final: 0.8539 (mp10) REVERT: LC 133 LYS cc_start: 0.8891 (tttm) cc_final: 0.8478 (ttmm) REVERT: LC 149 GLN cc_start: 0.8840 (mt0) cc_final: 0.8367 (mp10) REVERT: LC 182 ARG cc_start: 0.8511 (ttm110) cc_final: 0.7884 (ttm110) REVERT: LC 211 LEU cc_start: 0.9489 (tp) cc_final: 0.9232 (tp) REVERT: LD 26 LYS cc_start: 0.8939 (ptmt) cc_final: 0.8240 (ptpt) REVERT: LD 27 LYS cc_start: 0.9197 (mttp) cc_final: 0.8799 (mmmm) REVERT: LD 40 LYS cc_start: 0.9071 (mttt) cc_final: 0.8866 (mttm) REVERT: LD 43 GLU cc_start: 0.8880 (pt0) cc_final: 0.8557 (pt0) REVERT: LD 55 MET cc_start: 0.8775 (ttp) cc_final: 0.8045 (ttp) REVERT: LD 57 LYS cc_start: 0.9427 (mttt) cc_final: 0.9059 (mmtp) REVERT: LD 69 ASN cc_start: 0.8572 (t0) cc_final: 0.8358 (t0) REVERT: LD 71 LEU cc_start: 0.9204 (tp) cc_final: 0.8966 (tp) REVERT: LD 133 ARG cc_start: 0.8993 (ttt90) cc_final: 0.8790 (ttt90) REVERT: LD 152 GLN cc_start: 0.9253 (mt0) cc_final: 0.8749 (mp10) REVERT: LH 278 ASN cc_start: 0.7241 (t0) cc_final: 0.6706 (t0) REVERT: LH 279 ASP cc_start: 0.9342 (p0) cc_final: 0.9128 (p0) REVERT: LH 297 VAL cc_start: 0.9390 (OUTLIER) cc_final: 0.8971 (t) REVERT: LH 315 ARG cc_start: 0.8871 (ttt90) cc_final: 0.8523 (ttt-90) REVERT: LH 355 MET cc_start: 0.8620 (mtp) cc_final: 0.8193 (mtp) REVERT: LK 59 ASP cc_start: 0.9202 (m-30) cc_final: 0.8959 (m-30) REVERT: LK 62 LYS cc_start: 0.9563 (mttt) cc_final: 0.9293 (ttmm) REVERT: LK 100 ASN cc_start: 0.9061 (m-40) cc_final: 0.8726 (m-40) REVERT: LK 107 LYS cc_start: 0.9284 (mttp) cc_final: 0.8958 (mmtt) REVERT: LK 115 THR cc_start: 0.8996 (OUTLIER) cc_final: 0.8700 (t) REVERT: LK 122 LYS cc_start: 0.9500 (mttp) cc_final: 0.9041 (tptm) REVERT: LK 157 GLN cc_start: 0.9126 (pt0) cc_final: 0.8119 (pm20) REVERT: LK 181 GLU cc_start: 0.7841 (pm20) cc_final: 0.7602 (pm20) REVERT: Ld 52 MET cc_start: 0.9010 (tpp) cc_final: 0.8637 (tpp) REVERT: Ld 59 GLU cc_start: 0.8664 (mt-10) cc_final: 0.8246 (mt-10) REVERT: Ld 79 LEU cc_start: 0.9786 (tp) cc_final: 0.9574 (tp) REVERT: Ld 111 LYS cc_start: 0.8267 (mptt) cc_final: 0.7786 (mptt) REVERT: Ld 126 GLU cc_start: 0.8501 (tp30) cc_final: 0.7949 (tp30) REVERT: Ld 130 GLU cc_start: 0.8702 (mm-30) cc_final: 0.8058 (mm-30) REVERT: Ld 138 GLN cc_start: 0.9344 (OUTLIER) cc_final: 0.8902 (tt0) REVERT: Ld 150 ASN cc_start: 0.8900 (p0) cc_final: 0.8442 (p0) REVERT: MC 60 LYS cc_start: 0.9122 (ptpt) cc_final: 0.8862 (ptpp) REVERT: MC 69 GLN cc_start: 0.8254 (mm-40) cc_final: 0.7831 (pm20) REVERT: MC 77 LYS cc_start: 0.9363 (tttt) cc_final: 0.9103 (tttp) REVERT: MC 86 GLN cc_start: 0.9123 (mm-40) cc_final: 0.8858 (mm-40) REVERT: MC 91 ASP cc_start: 0.9209 (OUTLIER) cc_final: 0.8895 (m-30) REVERT: MC 93 ILE cc_start: 0.9367 (OUTLIER) cc_final: 0.9124 (mm) REVERT: MC 123 GLN cc_start: 0.9121 (mt0) cc_final: 0.8740 (mt0) REVERT: MC 141 ILE cc_start: 0.9224 (tp) cc_final: 0.8892 (tt) REVERT: MC 182 ARG cc_start: 0.8729 (ttm110) cc_final: 0.8341 (ttm110) REVERT: MC 185 LYS cc_start: 0.9330 (mtmm) cc_final: 0.8756 (mtmm) REVERT: MC 203 LYS cc_start: 0.9607 (ttpp) cc_final: 0.9252 (ttmm) REVERT: MC 214 LYS cc_start: 0.9205 (ttpt) cc_final: 0.8904 (ttmm) REVERT: MC 228 HIS cc_start: 0.8260 (OUTLIER) cc_final: 0.8003 (p90) REVERT: MC 263 ARG cc_start: 0.7761 (mmp-170) cc_final: 0.7270 (tpt170) REVERT: MD 35 ASP cc_start: 0.8525 (t0) cc_final: 0.8254 (t70) REVERT: MD 50 ASP cc_start: 0.8735 (p0) cc_final: 0.8326 (p0) REVERT: MD 54 GLU cc_start: 0.8594 (mp0) cc_final: 0.8344 (mp0) REVERT: MD 59 GLU cc_start: 0.7003 (mt-10) cc_final: 0.6667 (mt-10) REVERT: MD 62 ILE cc_start: 0.9356 (mm) cc_final: 0.9061 (mt) REVERT: MD 67 LYS cc_start: 0.9463 (OUTLIER) cc_final: 0.9103 (ptmm) REVERT: MD 78 ASN cc_start: 0.8974 (m-40) cc_final: 0.8681 (t0) REVERT: MD 126 GLU cc_start: 0.8237 (OUTLIER) cc_final: 0.7399 (tp30) REVERT: MD 131 ILE cc_start: 0.9733 (mt) cc_final: 0.9312 (mt) REVERT: MD 141 LYS cc_start: 0.9151 (mmmt) cc_final: 0.8932 (mmmt) REVERT: MD 152 GLN cc_start: 0.9176 (mt0) cc_final: 0.8830 (pp30) REVERT: MH 279 ASP cc_start: 0.9069 (p0) cc_final: 0.8749 (p0) REVERT: MH 286 GLU cc_start: 0.9062 (mm-30) cc_final: 0.8620 (mp0) REVERT: MH 297 VAL cc_start: 0.9146 (OUTLIER) cc_final: 0.8653 (m) REVERT: MH 315 ARG cc_start: 0.9046 (ttt90) cc_final: 0.8765 (ttt90) REVERT: MH 338 TYR cc_start: 0.9123 (m-80) cc_final: 0.8752 (m-80) REVERT: MH 342 LYS cc_start: 0.9062 (pttm) cc_final: 0.8857 (ptpp) REVERT: MH 353 LYS cc_start: 0.9435 (tppp) cc_final: 0.9206 (tppp) REVERT: MH 360 GLU cc_start: 0.8352 (mp0) cc_final: 0.8007 (mp0) REVERT: MK 50 ASP cc_start: 0.8394 (OUTLIER) cc_final: 0.7878 (p0) REVERT: MK 66 LYS cc_start: 0.9171 (tppt) cc_final: 0.8792 (tppt) REVERT: MK 100 ASN cc_start: 0.9154 (m-40) cc_final: 0.8854 (m-40) REVERT: MK 107 LYS cc_start: 0.9427 (mttt) cc_final: 0.9178 (mmtt) REVERT: MK 122 LYS cc_start: 0.9184 (mttp) cc_final: 0.8727 (tppt) REVERT: MK 168 TYR cc_start: 0.8715 (t80) cc_final: 0.8251 (t80) REVERT: MK 181 GLU cc_start: 0.7707 (pm20) cc_final: 0.7239 (pm20) REVERT: Md 32 ASN cc_start: 0.8969 (m110) cc_final: 0.8330 (m110) REVERT: Md 93 GLU cc_start: 0.8919 (tm-30) cc_final: 0.8006 (tp30) REVERT: Md 105 ARG cc_start: 0.8744 (mtm110) cc_final: 0.8366 (ttp-110) REVERT: Md 126 GLU cc_start: 0.7490 (mp0) cc_final: 0.7274 (mp0) REVERT: Md 130 GLU cc_start: 0.8645 (mm-30) cc_final: 0.8326 (mm-30) REVERT: Md 157 ARG cc_start: 0.8793 (OUTLIER) cc_final: 0.8107 (mtt-85) REVERT: N 104 LYS cc_start: 0.9147 (tptt) cc_final: 0.8763 (tptp) REVERT: N 110 GLN cc_start: 0.8256 (tp40) cc_final: 0.7580 (tt0) REVERT: N 111 LYS cc_start: 0.9385 (tttm) cc_final: 0.9031 (mmtt) REVERT: N 115 GLN cc_start: 0.8685 (tt0) cc_final: 0.8303 (tt0) REVERT: N 118 GLU cc_start: 0.8285 (OUTLIER) cc_final: 0.8044 (mm-30) REVERT: N 131 LYS cc_start: 0.8959 (mttt) cc_final: 0.8411 (mtmm) REVERT: N 142 GLU cc_start: 0.5947 (mm-30) cc_final: 0.5451 (tp30) REVERT: N 149 ASN cc_start: 0.9341 (m110) cc_final: 0.8891 (m110) REVERT: N 170 ASP cc_start: 0.7977 (p0) cc_final: 0.6519 (p0) REVERT: N 178 LYS cc_start: 0.8578 (mtmt) cc_final: 0.8204 (mttt) REVERT: N 183 GLN cc_start: 0.8508 (tp40) cc_final: 0.8080 (tp40) REVERT: N 206 GLU cc_start: 0.8832 (tp30) cc_final: 0.8550 (tm-30) REVERT: O 104 LYS cc_start: 0.8885 (tptt) cc_final: 0.8572 (tptp) REVERT: O 112 GLN cc_start: 0.8902 (mt0) cc_final: 0.8445 (tt0) REVERT: O 113 ASP cc_start: 0.8317 (t70) cc_final: 0.7850 (t0) REVERT: O 125 LEU cc_start: 0.8785 (mm) cc_final: 0.8479 (mm) REVERT: O 132 TYR cc_start: 0.8325 (m-80) cc_final: 0.7665 (m-10) REVERT: O 134 MET cc_start: 0.6875 (mtm) cc_final: 0.6453 (mtm) REVERT: O 139 ARG cc_start: 0.7646 (OUTLIER) cc_final: 0.7358 (mtm110) REVERT: O 142 GLU cc_start: 0.5983 (mm-30) cc_final: 0.5619 (tp30) REVERT: O 156 ASN cc_start: 0.9195 (m-40) cc_final: 0.8875 (m-40) REVERT: O 180 LYS cc_start: 0.9513 (mtmt) cc_final: 0.8917 (ttpt) REVERT: O 201 LYS cc_start: 0.8652 (mmtt) cc_final: 0.8329 (mmmt) REVERT: O 206 GLU cc_start: 0.8572 (tp30) cc_final: 0.7662 (tm-30) REVERT: O 217 ASN cc_start: 0.8614 (m-40) cc_final: 0.7980 (m-40) REVERT: O 226 ASN cc_start: 0.8262 (OUTLIER) cc_final: 0.7585 (m-40) REVERT: P 104 LYS cc_start: 0.9236 (tptt) cc_final: 0.9000 (tptp) REVERT: P 115 GLN cc_start: 0.8851 (OUTLIER) cc_final: 0.8173 (tt0) REVERT: P 131 LYS cc_start: 0.8942 (mtpp) cc_final: 0.8712 (mttp) REVERT: P 132 TYR cc_start: 0.8698 (m-80) cc_final: 0.8128 (m-10) REVERT: P 149 ASN cc_start: 0.9406 (m-40) cc_final: 0.9058 (m110) REVERT: P 156 ASN cc_start: 0.9369 (m-40) cc_final: 0.9075 (m110) REVERT: P 171 ASN cc_start: 0.9374 (p0) cc_final: 0.9120 (p0) REVERT: P 178 LYS cc_start: 0.8931 (mttt) cc_final: 0.8314 (mttp) REVERT: P 180 LYS cc_start: 0.9444 (mtmt) cc_final: 0.8671 (ttpt) REVERT: P 217 ASN cc_start: 0.8839 (m-40) cc_final: 0.8363 (m-40) REVERT: Q 104 LYS cc_start: 0.9349 (tptt) cc_final: 0.9140 (tptt) REVERT: Q 113 ASP cc_start: 0.8442 (p0) cc_final: 0.8086 (p0) REVERT: Q 131 LYS cc_start: 0.8417 (mtpp) cc_final: 0.7634 (tptt) REVERT: Q 134 MET cc_start: 0.7943 (mtm) cc_final: 0.7117 (mtm) REVERT: Q 140 LEU cc_start: 0.8642 (mt) cc_final: 0.8425 (mm) REVERT: Q 156 ASN cc_start: 0.9013 (m-40) cc_final: 0.8714 (m-40) REVERT: Q 180 LYS cc_start: 0.9489 (mtmt) cc_final: 0.8877 (pttp) REVERT: Q 203 LEU cc_start: 0.8710 (mt) cc_final: 0.8362 (mp) REVERT: Q 208 TYR cc_start: 0.7390 (m-80) cc_final: 0.7029 (m-80) REVERT: R 113 ASP cc_start: 0.8664 (p0) cc_final: 0.8365 (p0) REVERT: R 131 LYS cc_start: 0.9068 (mtpp) cc_final: 0.8576 (tmtt) REVERT: R 134 MET cc_start: 0.8369 (OUTLIER) cc_final: 0.7786 (mtm) REVERT: R 149 ASN cc_start: 0.9312 (m-40) cc_final: 0.8939 (m110) REVERT: R 156 ASN cc_start: 0.9339 (m110) cc_final: 0.9064 (m110) REVERT: R 169 THR cc_start: 0.9263 (p) cc_final: 0.9055 (t) REVERT: R 180 LYS cc_start: 0.9430 (mtmt) cc_final: 0.8668 (ttpp) REVERT: R 183 GLN cc_start: 0.9054 (tp40) cc_final: 0.8586 (tp40) REVERT: R 190 MET cc_start: 0.8948 (ptm) cc_final: 0.8599 (ptm) REVERT: R 206 GLU cc_start: 0.8944 (tp30) cc_final: 0.8573 (tm-30) REVERT: S 104 LYS cc_start: 0.9023 (tptt) cc_final: 0.8706 (tppt) REVERT: S 113 ASP cc_start: 0.8651 (p0) cc_final: 0.8314 (p0) REVERT: S 131 LYS cc_start: 0.8912 (mtpp) cc_final: 0.8553 (mttm) REVERT: S 156 ASN cc_start: 0.9113 (m110) cc_final: 0.8814 (m110) REVERT: S 170 ASP cc_start: 0.8882 (p0) cc_final: 0.8323 (p0) REVERT: S 178 LYS cc_start: 0.8680 (mtmt) cc_final: 0.8298 (mtmm) REVERT: S 179 ARG cc_start: 0.9154 (ttp80) cc_final: 0.8851 (tmm-80) REVERT: S 180 LYS cc_start: 0.9315 (mtmt) cc_final: 0.8519 (pttp) REVERT: S 183 GLN cc_start: 0.8621 (tp40) cc_final: 0.8240 (tp40) REVERT: S 185 GLN cc_start: 0.8625 (mt0) cc_final: 0.7922 (mm110) REVERT: S 187 GLU cc_start: 0.7955 (tt0) cc_final: 0.7733 (tt0) REVERT: S 206 GLU cc_start: 0.8710 (tp30) cc_final: 0.7693 (tm-30) REVERT: S 210 ASP cc_start: 0.8706 (p0) cc_final: 0.8461 (p0) REVERT: S 212 ASN cc_start: 0.8617 (m-40) cc_final: 0.8335 (m-40) REVERT: S 217 ASN cc_start: 0.8797 (m-40) cc_final: 0.8558 (m-40) REVERT: T 104 LYS cc_start: 0.9406 (tptt) cc_final: 0.9034 (tptp) REVERT: T 111 LYS cc_start: 0.9036 (tttp) cc_final: 0.8265 (mmtt) REVERT: T 118 GLU cc_start: 0.8460 (OUTLIER) cc_final: 0.8151 (tp30) REVERT: T 125 LEU cc_start: 0.8051 (mp) cc_final: 0.7793 (mm) REVERT: T 142 GLU cc_start: 0.6696 (mm-30) cc_final: 0.6007 (tp30) REVERT: T 149 ASN cc_start: 0.9150 (m-40) cc_final: 0.8809 (m-40) REVERT: T 165 VAL cc_start: 0.8066 (t) cc_final: 0.7843 (p) REVERT: T 169 THR cc_start: 0.8371 (p) cc_final: 0.8134 (p) REVERT: T 170 ASP cc_start: 0.8280 (p0) cc_final: 0.6704 (p0) REVERT: T 178 LYS cc_start: 0.7554 (mtmt) cc_final: 0.7293 (mttt) REVERT: T 180 LYS cc_start: 0.9081 (mtmt) cc_final: 0.8660 (pttp) REVERT: T 210 ASP cc_start: 0.8565 (p0) cc_final: 0.8179 (p0) REVERT: T 221 HIS cc_start: 0.8080 (OUTLIER) cc_final: 0.7680 (t-90) REVERT: U 104 LYS cc_start: 0.9339 (tptt) cc_final: 0.9007 (tppt) REVERT: U 118 GLU cc_start: 0.8348 (tp30) cc_final: 0.7662 (tp30) REVERT: U 131 LYS cc_start: 0.9064 (mttm) cc_final: 0.8385 (mtmm) REVERT: U 134 MET cc_start: 0.8340 (OUTLIER) cc_final: 0.7541 (mpp) REVERT: U 135 PHE cc_start: 0.8822 (t80) cc_final: 0.8596 (t80) REVERT: U 156 ASN cc_start: 0.9419 (m110) cc_final: 0.9100 (m110) REVERT: U 170 ASP cc_start: 0.8832 (p0) cc_final: 0.8079 (p0) REVERT: U 178 LYS cc_start: 0.9073 (mtmt) cc_final: 0.8587 (mttt) REVERT: U 180 LYS cc_start: 0.9469 (mtmt) cc_final: 0.8911 (ttpt) REVERT: U 183 GLN cc_start: 0.8712 (tp40) cc_final: 0.7902 (tp40) REVERT: U 185 GLN cc_start: 0.9178 (mt0) cc_final: 0.8601 (mt0) REVERT: U 190 MET cc_start: 0.9230 (tmm) cc_final: 0.8853 (tmm) REVERT: U 204 LYS cc_start: 0.8914 (tmtt) cc_final: 0.8633 (tptp) REVERT: U 206 GLU cc_start: 0.9250 (tp30) cc_final: 0.8712 (tp30) REVERT: V 104 LYS cc_start: 0.9432 (tptt) cc_final: 0.9059 (tptp) REVERT: V 125 LEU cc_start: 0.9180 (mt) cc_final: 0.8826 (mt) REVERT: V 156 ASN cc_start: 0.9497 (m-40) cc_final: 0.9112 (m110) REVERT: V 171 ASN cc_start: 0.9345 (p0) cc_final: 0.9049 (p0) REVERT: V 178 LYS cc_start: 0.9271 (mtmt) cc_final: 0.8931 (mttt) REVERT: V 183 GLN cc_start: 0.8873 (tp40) cc_final: 0.8327 (tp40) REVERT: V 201 LYS cc_start: 0.8597 (mmtt) cc_final: 0.8224 (mmpt) REVERT: V 204 LYS cc_start: 0.9058 (tmtt) cc_final: 0.8776 (tptp) REVERT: V 217 ASN cc_start: 0.8934 (m-40) cc_final: 0.8588 (m-40) REVERT: V 221 HIS cc_start: 0.8549 (OUTLIER) cc_final: 0.8292 (t70) REVERT: W 131 LYS cc_start: 0.8975 (OUTLIER) cc_final: 0.8269 (mtmt) REVERT: W 145 TYR cc_start: 0.8485 (p90) cc_final: 0.8011 (p90) REVERT: W 156 ASN cc_start: 0.9277 (m-40) cc_final: 0.8815 (m110) REVERT: W 170 ASP cc_start: 0.8481 (p0) cc_final: 0.7915 (p0) REVERT: W 180 LYS cc_start: 0.9418 (mtmt) cc_final: 0.8903 (ttpt) REVERT: W 201 LYS cc_start: 0.8789 (mmtt) cc_final: 0.8229 (mmmt) REVERT: W 204 LYS cc_start: 0.9054 (tmtt) cc_final: 0.8625 (tptp) REVERT: W 206 GLU cc_start: 0.8358 (tp30) cc_final: 0.7920 (tm-30) REVERT: W 208 TYR cc_start: 0.8211 (m-80) cc_final: 0.7242 (m-80) REVERT: W 217 ASN cc_start: 0.8601 (m-40) cc_final: 0.8285 (m-40) REVERT: X 104 LYS cc_start: 0.9366 (tptt) cc_final: 0.8750 (tptp) REVERT: X 108 ASP cc_start: 0.8360 (OUTLIER) cc_final: 0.8152 (p0) REVERT: X 113 ASP cc_start: 0.8519 (p0) cc_final: 0.8208 (p0) REVERT: X 118 GLU cc_start: 0.8519 (tp30) cc_final: 0.8154 (tp30) REVERT: X 130 ASP cc_start: 0.9023 (OUTLIER) cc_final: 0.8547 (m-30) REVERT: X 132 TYR cc_start: 0.8291 (m-10) cc_final: 0.7895 (m-10) REVERT: X 134 MET cc_start: 0.8509 (mtm) cc_final: 0.8123 (mtm) REVERT: X 170 ASP cc_start: 0.8825 (p0) cc_final: 0.7532 (p0) REVERT: X 171 ASN cc_start: 0.9372 (p0) cc_final: 0.9140 (p0) REVERT: X 178 LYS cc_start: 0.8726 (mttt) cc_final: 0.8075 (mttp) REVERT: X 180 LYS cc_start: 0.9228 (mtmt) cc_final: 0.8476 (pttp) REVERT: X 183 GLN cc_start: 0.9077 (tp40) cc_final: 0.8859 (tp40) REVERT: X 201 LYS cc_start: 0.8626 (mmtt) cc_final: 0.8355 (mmmt) REVERT: X 204 LYS cc_start: 0.9316 (tmtt) cc_final: 0.9001 (tptp) REVERT: X 206 GLU cc_start: 0.8802 (tp30) cc_final: 0.7928 (tm-30) REVERT: X 217 ASN cc_start: 0.8847 (m-40) cc_final: 0.8646 (m-40) REVERT: Y 104 LYS cc_start: 0.9302 (tptt) cc_final: 0.9020 (tptp) REVERT: Y 110 GLN cc_start: 0.8872 (tp40) cc_final: 0.8342 (tt0) REVERT: Y 131 LYS cc_start: 0.8644 (mtpp) cc_final: 0.8291 (mtpp) REVERT: Y 156 ASN cc_start: 0.9350 (m110) cc_final: 0.8928 (m110) REVERT: Y 170 ASP cc_start: 0.8293 (p0) cc_final: 0.7601 (p0) REVERT: Y 180 LYS cc_start: 0.9572 (mtmt) cc_final: 0.8778 (ttpt) REVERT: Y 183 GLN cc_start: 0.8853 (tp40) cc_final: 0.8287 (tp-100) REVERT: Y 185 GLN cc_start: 0.9342 (mt0) cc_final: 0.9108 (mt0) REVERT: Y 187 GLU cc_start: 0.8008 (mt-10) cc_final: 0.7693 (tt0) REVERT: Y 196 ASN cc_start: 0.9473 (t0) cc_final: 0.8465 (t0) REVERT: Y 201 LYS cc_start: 0.8214 (mmpt) cc_final: 0.7765 (mmmt) REVERT: Y 204 LYS cc_start: 0.9177 (tmtt) cc_final: 0.8916 (tmtt) REVERT: Y 206 GLU cc_start: 0.8938 (tp30) cc_final: 0.8524 (tp30) REVERT: Y 210 ASP cc_start: 0.8688 (p0) cc_final: 0.8328 (p0) REVERT: Z 104 LYS cc_start: 0.9575 (tptt) cc_final: 0.9288 (tppt) REVERT: Z 113 ASP cc_start: 0.8713 (p0) cc_final: 0.8312 (p0) REVERT: Z 114 ILE cc_start: 0.9519 (mt) cc_final: 0.9285 (mp) REVERT: Z 131 LYS cc_start: 0.9106 (mtpp) cc_final: 0.8575 (tptt) REVERT: Z 132 TYR cc_start: 0.8853 (m-80) cc_final: 0.7526 (m-80) REVERT: Z 149 ASN cc_start: 0.9601 (m-40) cc_final: 0.9175 (m110) REVERT: Z 156 ASN cc_start: 0.9537 (m-40) cc_final: 0.9265 (m110) REVERT: Z 171 ASN cc_start: 0.8995 (p0) cc_final: 0.8710 (p0) REVERT: Z 180 LYS cc_start: 0.9476 (mtmt) cc_final: 0.8708 (ttpt) REVERT: Z 181 LEU cc_start: 0.9522 (tm) cc_final: 0.9104 (tm) REVERT: Z 183 GLN cc_start: 0.9229 (tp40) cc_final: 0.9011 (tp40) REVERT: Z 204 LYS cc_start: 0.9419 (tmtt) cc_final: 0.9128 (tptp) REVERT: Z 206 GLU cc_start: 0.8690 (tp30) cc_final: 0.8411 (tm-30) REVERT: Z 230 GLU cc_start: 0.3248 (tt0) cc_final: 0.3017 (tt0) outliers start: 734 outliers final: 421 residues processed: 3680 average time/residue: 1.0654 time to fit residues: 6727.1627 Evaluate side-chains 3395 residues out of total 9399 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 507 poor density : 2888 time to evaluate : 8.519 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AC residue 64 LEU Chi-restraints excluded: chain AC residue 137 GLN Chi-restraints excluded: chain AC residue 173 LYS Chi-restraints excluded: chain AC residue 190 GLN Chi-restraints excluded: chain AC residue 229 THR Chi-restraints excluded: chain AC residue 266 VAL Chi-restraints excluded: chain AD residue 63 THR Chi-restraints excluded: chain AD residue 70 THR Chi-restraints excluded: chain AD residue 94 LEU Chi-restraints excluded: chain AD residue 108 VAL Chi-restraints excluded: chain AD residue 123 THR Chi-restraints excluded: chain AH residue 288 VAL Chi-restraints excluded: chain AH residue 297 VAL Chi-restraints excluded: chain AH residue 309 ASN Chi-restraints excluded: chain AH residue 317 ASN Chi-restraints excluded: chain AH residue 345 VAL Chi-restraints excluded: chain AK residue 46 ASP Chi-restraints excluded: chain AK residue 91 LEU Chi-restraints excluded: chain AK residue 119 TYR Chi-restraints excluded: chain AK residue 120 SER Chi-restraints excluded: chain AK residue 156 THR Chi-restraints excluded: chain AK residue 183 THR Chi-restraints excluded: chain AK residue 188 VAL Chi-restraints excluded: chain Ad residue 58 VAL Chi-restraints excluded: chain Ad residue 63 THR Chi-restraints excluded: chain Ad residue 95 THR Chi-restraints excluded: chain Ad residue 117 VAL Chi-restraints excluded: chain BC residue 97 ASN Chi-restraints excluded: chain BC residue 131 THR Chi-restraints excluded: chain BC residue 137 GLN Chi-restraints excluded: chain BC residue 143 THR Chi-restraints excluded: chain BC residue 221 VAL Chi-restraints excluded: chain BC residue 229 THR Chi-restraints excluded: chain BC residue 258 ASN Chi-restraints excluded: chain BD residue 55 MET Chi-restraints excluded: chain BD residue 61 VAL Chi-restraints excluded: chain BD residue 63 THR Chi-restraints excluded: chain BD residue 85 VAL Chi-restraints excluded: chain BD residue 88 SER Chi-restraints excluded: chain BD residue 95 THR Chi-restraints excluded: chain BD residue 115 VAL Chi-restraints excluded: chain BD residue 150 ASN Chi-restraints excluded: chain BD residue 153 VAL Chi-restraints excluded: chain BH residue 286 GLU Chi-restraints excluded: chain BH residue 288 VAL Chi-restraints excluded: chain BH residue 298 VAL Chi-restraints excluded: chain BH residue 343 SER Chi-restraints excluded: chain BH residue 348 VAL Chi-restraints excluded: chain BK residue 46 ASP Chi-restraints excluded: chain BK residue 76 ILE Chi-restraints excluded: chain BK residue 86 ASP Chi-restraints excluded: chain BK residue 95 SER Chi-restraints excluded: chain BK residue 117 THR Chi-restraints excluded: chain BK residue 119 TYR Chi-restraints excluded: chain BK residue 134 LEU Chi-restraints excluded: chain BK residue 163 LYS Chi-restraints excluded: chain BK residue 181 GLU Chi-restraints excluded: chain BK residue 183 THR Chi-restraints excluded: chain Bd residue 61 VAL Chi-restraints excluded: chain Bd residue 63 THR Chi-restraints excluded: chain Bd residue 78 ASN Chi-restraints excluded: chain Bd residue 117 VAL Chi-restraints excluded: chain Bd residue 127 SER Chi-restraints excluded: chain Bd residue 151 SER Chi-restraints excluded: chain CC residue 93 ILE Chi-restraints excluded: chain CC residue 127 ILE Chi-restraints excluded: chain CC residue 180 THR Chi-restraints excluded: chain CC residue 190 GLN Chi-restraints excluded: chain CC residue 210 ILE Chi-restraints excluded: chain CC residue 234 THR Chi-restraints excluded: chain CC residue 258 ASN Chi-restraints excluded: chain CD residue 36 ASP Chi-restraints excluded: chain CD residue 51 SER Chi-restraints excluded: chain CD residue 61 VAL Chi-restraints excluded: chain CD residue 84 SER Chi-restraints excluded: chain CD residue 85 VAL Chi-restraints excluded: chain CD residue 88 SER Chi-restraints excluded: chain CD residue 95 THR Chi-restraints excluded: chain CD residue 100 LYS Chi-restraints excluded: chain CD residue 117 VAL Chi-restraints excluded: chain CD residue 120 SER Chi-restraints excluded: chain CD residue 123 THR Chi-restraints excluded: chain CD residue 127 SER Chi-restraints excluded: chain CD residue 134 ASP Chi-restraints excluded: chain CD residue 153 VAL Chi-restraints excluded: chain CH residue 288 VAL Chi-restraints excluded: chain CH residue 297 VAL Chi-restraints excluded: chain CH residue 318 LEU Chi-restraints excluded: chain CH residue 319 THR Chi-restraints excluded: chain CH residue 346 LEU Chi-restraints excluded: chain CH residue 355 MET Chi-restraints excluded: chain CH residue 359 VAL Chi-restraints excluded: chain CK residue 43 CYS Chi-restraints excluded: chain CK residue 46 ASP Chi-restraints excluded: chain CK residue 81 SER Chi-restraints excluded: chain CK residue 86 ASP Chi-restraints excluded: chain CK residue 101 GLU Chi-restraints excluded: chain CK residue 117 THR Chi-restraints excluded: chain CK residue 168 TYR Chi-restraints excluded: chain CK residue 183 THR Chi-restraints excluded: chain CK residue 188 VAL Chi-restraints excluded: chain Cd residue 34 SER Chi-restraints excluded: chain Cd residue 58 VAL Chi-restraints excluded: chain Cd residue 63 THR Chi-restraints excluded: chain Cd residue 85 VAL Chi-restraints excluded: chain Cd residue 128 LEU Chi-restraints excluded: chain Cd residue 153 VAL Chi-restraints excluded: chain DC residue 65 SER Chi-restraints excluded: chain DC residue 128 SER Chi-restraints excluded: chain DC residue 143 THR Chi-restraints excluded: chain DC residue 173 LYS Chi-restraints excluded: chain DC residue 190 GLN Chi-restraints excluded: chain DC residue 231 LEU Chi-restraints excluded: chain DC residue 256 ASN Chi-restraints excluded: chain DC residue 258 ASN Chi-restraints excluded: chain DD residue 54 GLU Chi-restraints excluded: chain DD residue 62 ILE Chi-restraints excluded: chain DD residue 63 THR Chi-restraints excluded: chain DD residue 72 THR Chi-restraints excluded: chain DD residue 78 ASN Chi-restraints excluded: chain DD residue 85 VAL Chi-restraints excluded: chain DD residue 91 ILE Chi-restraints excluded: chain DD residue 95 THR Chi-restraints excluded: chain DD residue 108 VAL Chi-restraints excluded: chain DD residue 115 VAL Chi-restraints excluded: chain DD residue 154 VAL Chi-restraints excluded: chain DH residue 286 GLU Chi-restraints excluded: chain DH residue 307 LEU Chi-restraints excluded: chain DH residue 314 VAL Chi-restraints excluded: chain DH residue 317 ASN Chi-restraints excluded: chain DH residue 318 LEU Chi-restraints excluded: chain DH residue 335 THR Chi-restraints excluded: chain DH residue 345 VAL Chi-restraints excluded: chain DH residue 355 MET Chi-restraints excluded: chain DH residue 359 VAL Chi-restraints excluded: chain DK residue 46 ASP Chi-restraints excluded: chain DK residue 81 SER Chi-restraints excluded: chain DK residue 95 SER Chi-restraints excluded: chain DK residue 111 LYS Chi-restraints excluded: chain DK residue 119 TYR Chi-restraints excluded: chain DK residue 125 SER Chi-restraints excluded: chain DK residue 161 SER Chi-restraints excluded: chain DK residue 175 SER Chi-restraints excluded: chain DK residue 183 THR Chi-restraints excluded: chain DK residue 188 VAL Chi-restraints excluded: chain Dd residue 53 LEU Chi-restraints excluded: chain Dd residue 75 ASN Chi-restraints excluded: chain Dd residue 117 VAL Chi-restraints excluded: chain Dd residue 131 ILE Chi-restraints excluded: chain EC residue 97 ASN Chi-restraints excluded: chain EC residue 99 LEU Chi-restraints excluded: chain EC residue 105 ILE Chi-restraints excluded: chain EC residue 189 ASP Chi-restraints excluded: chain EC residue 231 LEU Chi-restraints excluded: chain EC residue 238 SER Chi-restraints excluded: chain EC residue 258 ASN Chi-restraints excluded: chain ED residue 66 SER Chi-restraints excluded: chain ED residue 94 LEU Chi-restraints excluded: chain ED residue 95 THR Chi-restraints excluded: chain ED residue 108 VAL Chi-restraints excluded: chain ED residue 121 ILE Chi-restraints excluded: chain ED residue 127 SER Chi-restraints excluded: chain ED residue 153 VAL Chi-restraints excluded: chain EH residue 297 VAL Chi-restraints excluded: chain EH residue 307 LEU Chi-restraints excluded: chain EH residue 316 THR Chi-restraints excluded: chain EH residue 318 LEU Chi-restraints excluded: chain EK residue 46 ASP Chi-restraints excluded: chain EK residue 70 VAL Chi-restraints excluded: chain EK residue 75 LEU Chi-restraints excluded: chain EK residue 86 ASP Chi-restraints excluded: chain EK residue 119 TYR Chi-restraints excluded: chain EK residue 161 SER Chi-restraints excluded: chain EK residue 183 THR Chi-restraints excluded: chain EK residue 188 VAL Chi-restraints excluded: chain Ed residue 59 GLU Chi-restraints excluded: chain Ed residue 75 ASN Chi-restraints excluded: chain Ed residue 153 VAL Chi-restraints excluded: chain FC residue 64 LEU Chi-restraints excluded: chain FC residue 81 GLU Chi-restraints excluded: chain FC residue 97 ASN Chi-restraints excluded: chain FC residue 99 LEU Chi-restraints excluded: chain FC residue 126 ARG Chi-restraints excluded: chain FC residue 134 VAL Chi-restraints excluded: chain FC residue 143 THR Chi-restraints excluded: chain FC residue 180 THR Chi-restraints excluded: chain FC residue 233 VAL Chi-restraints excluded: chain FD residue 31 ASN Chi-restraints excluded: chain FD residue 54 GLU Chi-restraints excluded: chain FD residue 58 VAL Chi-restraints excluded: chain FD residue 61 VAL Chi-restraints excluded: chain FD residue 63 THR Chi-restraints excluded: chain FD residue 69 ASN Chi-restraints excluded: chain FD residue 95 THR Chi-restraints excluded: chain FD residue 108 VAL Chi-restraints excluded: chain FD residue 122 SER Chi-restraints excluded: chain FD residue 154 VAL Chi-restraints excluded: chain FH residue 293 SER Chi-restraints excluded: chain FH residue 317 ASN Chi-restraints excluded: chain FH residue 318 LEU Chi-restraints excluded: chain FK residue 46 ASP Chi-restraints excluded: chain FK residue 49 CYS Chi-restraints excluded: chain FK residue 70 VAL Chi-restraints excluded: chain FK residue 76 ILE Chi-restraints excluded: chain FK residue 78 ILE Chi-restraints excluded: chain FK residue 81 SER Chi-restraints excluded: chain FK residue 86 ASP Chi-restraints excluded: chain FK residue 95 SER Chi-restraints excluded: chain FK residue 117 THR Chi-restraints excluded: chain FK residue 119 TYR Chi-restraints excluded: chain Fd residue 38 THR Chi-restraints excluded: chain Fd residue 63 THR Chi-restraints excluded: chain Fd residue 109 LEU Chi-restraints excluded: chain Fd residue 157 ARG Chi-restraints excluded: chain GC residue 72 LEU Chi-restraints excluded: chain GC residue 99 LEU Chi-restraints excluded: chain GC residue 109 VAL Chi-restraints excluded: chain GC residue 116 THR Chi-restraints excluded: chain GC residue 117 LEU Chi-restraints excluded: chain GC residue 134 VAL Chi-restraints excluded: chain GC residue 136 LYS Chi-restraints excluded: chain GC residue 173 LYS Chi-restraints excluded: chain GC residue 180 THR Chi-restraints excluded: chain GC residue 189 ASP Chi-restraints excluded: chain GC residue 190 GLN Chi-restraints excluded: chain GC residue 233 VAL Chi-restraints excluded: chain GC residue 234 THR Chi-restraints excluded: chain GC residue 239 GLU Chi-restraints excluded: chain GD residue 31 ASN Chi-restraints excluded: chain GD residue 53 LEU Chi-restraints excluded: chain GD residue 61 VAL Chi-restraints excluded: chain GD residue 63 THR Chi-restraints excluded: chain GD residue 95 THR Chi-restraints excluded: chain GD residue 142 LYS Chi-restraints excluded: chain GD residue 150 ASN Chi-restraints excluded: chain GH residue 276 SER Chi-restraints excluded: chain GH residue 297 VAL Chi-restraints excluded: chain GH residue 328 SER Chi-restraints excluded: chain GK residue 46 ASP Chi-restraints excluded: chain GK residue 53 ILE Chi-restraints excluded: chain GK residue 75 LEU Chi-restraints excluded: chain GK residue 92 ASN Chi-restraints excluded: chain GK residue 122 LYS Chi-restraints excluded: chain GK residue 154 ILE Chi-restraints excluded: chain GK residue 168 TYR Chi-restraints excluded: chain GK residue 183 THR Chi-restraints excluded: chain Gd residue 36 ASP Chi-restraints excluded: chain Gd residue 82 ARG Chi-restraints excluded: chain Gd residue 85 VAL Chi-restraints excluded: chain Gd residue 117 VAL Chi-restraints excluded: chain Gd residue 121 ILE Chi-restraints excluded: chain HC residue 81 GLU Chi-restraints excluded: chain HC residue 180 THR Chi-restraints excluded: chain HC residue 240 ILE Chi-restraints excluded: chain HC residue 257 VAL Chi-restraints excluded: chain HC residue 258 ASN Chi-restraints excluded: chain HC residue 266 VAL Chi-restraints excluded: chain HD residue 40 LYS Chi-restraints excluded: chain HD residue 61 VAL Chi-restraints excluded: chain HD residue 69 ASN Chi-restraints excluded: chain HD residue 85 VAL Chi-restraints excluded: chain HD residue 86 ASP Chi-restraints excluded: chain HD residue 95 THR Chi-restraints excluded: chain HD residue 108 VAL Chi-restraints excluded: chain HD residue 115 VAL Chi-restraints excluded: chain HD residue 124 LYS Chi-restraints excluded: chain HD residue 128 LEU Chi-restraints excluded: chain HD residue 146 HIS Chi-restraints excluded: chain HH residue 279 ASP Chi-restraints excluded: chain HH residue 286 GLU Chi-restraints excluded: chain HH residue 297 VAL Chi-restraints excluded: chain HH residue 317 ASN Chi-restraints excluded: chain HK residue 46 ASP Chi-restraints excluded: chain HK residue 67 VAL Chi-restraints excluded: chain HK residue 81 SER Chi-restraints excluded: chain HK residue 95 SER Chi-restraints excluded: chain HK residue 116 VAL Chi-restraints excluded: chain HK residue 119 TYR Chi-restraints excluded: chain HK residue 159 LEU Chi-restraints excluded: chain HK residue 168 TYR Chi-restraints excluded: chain HK residue 183 THR Chi-restraints excluded: chain HK residue 188 VAL Chi-restraints excluded: chain Hd residue 60 LYS Chi-restraints excluded: chain Hd residue 66 SER Chi-restraints excluded: chain Hd residue 85 VAL Chi-restraints excluded: chain Hd residue 91 ILE Chi-restraints excluded: chain Hd residue 117 VAL Chi-restraints excluded: chain Hd residue 123 THR Chi-restraints excluded: chain Hd residue 144 SER Chi-restraints excluded: chain Hd residue 153 VAL Chi-restraints excluded: chain IC residue 81 GLU Chi-restraints excluded: chain IC residue 126 ARG Chi-restraints excluded: chain IC residue 136 LYS Chi-restraints excluded: chain IC residue 234 THR Chi-restraints excluded: chain IC residue 246 VAL Chi-restraints excluded: chain ID residue 39 ILE Chi-restraints excluded: chain ID residue 43 GLU Chi-restraints excluded: chain ID residue 61 VAL Chi-restraints excluded: chain ID residue 63 THR Chi-restraints excluded: chain ID residue 108 VAL Chi-restraints excluded: chain ID residue 154 VAL Chi-restraints excluded: chain IH residue 288 VAL Chi-restraints excluded: chain IH residue 297 VAL Chi-restraints excluded: chain IH residue 316 THR Chi-restraints excluded: chain IH residue 318 LEU Chi-restraints excluded: chain IH residue 359 VAL Chi-restraints excluded: chain IK residue 46 ASP Chi-restraints excluded: chain IK residue 70 VAL Chi-restraints excluded: chain IK residue 76 ILE Chi-restraints excluded: chain IK residue 119 TYR Chi-restraints excluded: chain IK residue 153 ILE Chi-restraints excluded: chain IK residue 170 LEU Chi-restraints excluded: chain IK residue 183 THR Chi-restraints excluded: chain Id residue 63 THR Chi-restraints excluded: chain Id residue 153 VAL Chi-restraints excluded: chain JC residue 64 LEU Chi-restraints excluded: chain JC residue 116 THR Chi-restraints excluded: chain JC residue 127 ILE Chi-restraints excluded: chain JC residue 128 SER Chi-restraints excluded: chain JC residue 143 THR Chi-restraints excluded: chain JC residue 173 LYS Chi-restraints excluded: chain JC residue 175 ILE Chi-restraints excluded: chain JC residue 180 THR Chi-restraints excluded: chain JC residue 181 GLU Chi-restraints excluded: chain JC residue 189 ASP Chi-restraints excluded: chain JC residue 190 GLN Chi-restraints excluded: chain JC residue 239 GLU Chi-restraints excluded: chain JC residue 258 ASN Chi-restraints excluded: chain JD residue 62 ILE Chi-restraints excluded: chain JD residue 63 THR Chi-restraints excluded: chain JD residue 86 ASP Chi-restraints excluded: chain JD residue 108 VAL Chi-restraints excluded: chain JD residue 123 THR Chi-restraints excluded: chain JD residue 127 SER Chi-restraints excluded: chain JD residue 153 VAL Chi-restraints excluded: chain JH residue 279 ASP Chi-restraints excluded: chain JH residue 288 VAL Chi-restraints excluded: chain JH residue 297 VAL Chi-restraints excluded: chain JH residue 309 ASN Chi-restraints excluded: chain JH residue 314 VAL Chi-restraints excluded: chain JH residue 317 ASN Chi-restraints excluded: chain JH residue 318 LEU Chi-restraints excluded: chain JH residue 343 SER Chi-restraints excluded: chain JK residue 43 CYS Chi-restraints excluded: chain JK residue 46 ASP Chi-restraints excluded: chain JK residue 111 LYS Chi-restraints excluded: chain JK residue 117 THR Chi-restraints excluded: chain JK residue 119 TYR Chi-restraints excluded: chain JK residue 120 SER Chi-restraints excluded: chain JK residue 122 LYS Chi-restraints excluded: chain JK residue 181 GLU Chi-restraints excluded: chain JK residue 183 THR Chi-restraints excluded: chain Jd residue 43 GLU Chi-restraints excluded: chain Jd residue 117 VAL Chi-restraints excluded: chain Jd residue 154 VAL Chi-restraints excluded: chain Jd residue 161 ILE Chi-restraints excluded: chain KC residue 65 SER Chi-restraints excluded: chain KC residue 126 ARG Chi-restraints excluded: chain KC residue 143 THR Chi-restraints excluded: chain KC residue 180 THR Chi-restraints excluded: chain KC residue 228 HIS Chi-restraints excluded: chain KC residue 246 VAL Chi-restraints excluded: chain KC residue 256 ASN Chi-restraints excluded: chain KC residue 258 ASN Chi-restraints excluded: chain KC residue 266 VAL Chi-restraints excluded: chain KD residue 39 ILE Chi-restraints excluded: chain KD residue 46 VAL Chi-restraints excluded: chain KD residue 73 ILE Chi-restraints excluded: chain KD residue 85 VAL Chi-restraints excluded: chain KD residue 115 VAL Chi-restraints excluded: chain KD residue 132 LEU Chi-restraints excluded: chain KD residue 153 VAL Chi-restraints excluded: chain KH residue 314 VAL Chi-restraints excluded: chain KH residue 319 THR Chi-restraints excluded: chain KH residue 345 VAL Chi-restraints excluded: chain KK residue 41 LEU Chi-restraints excluded: chain KK residue 46 ASP Chi-restraints excluded: chain KK residue 86 ASP Chi-restraints excluded: chain KK residue 117 THR Chi-restraints excluded: chain KK residue 119 TYR Chi-restraints excluded: chain KK residue 154 ILE Chi-restraints excluded: chain KK residue 182 ILE Chi-restraints excluded: chain KK residue 183 THR Chi-restraints excluded: chain Kd residue 75 ASN Chi-restraints excluded: chain Kd residue 85 VAL Chi-restraints excluded: chain Kd residue 144 SER Chi-restraints excluded: chain Kd residue 161 ILE Chi-restraints excluded: chain LC residue 116 THR Chi-restraints excluded: chain LC residue 173 LYS Chi-restraints excluded: chain LC residue 229 THR Chi-restraints excluded: chain LD residue 61 VAL Chi-restraints excluded: chain LD residue 63 THR Chi-restraints excluded: chain LD residue 85 VAL Chi-restraints excluded: chain LD residue 108 VAL Chi-restraints excluded: chain LD residue 115 VAL Chi-restraints excluded: chain LD residue 127 SER Chi-restraints excluded: chain LD residue 157 ARG Chi-restraints excluded: chain LH residue 288 VAL Chi-restraints excluded: chain LH residue 297 VAL Chi-restraints excluded: chain LH residue 317 ASN Chi-restraints excluded: chain LH residue 342 LYS Chi-restraints excluded: chain LK residue 46 ASP Chi-restraints excluded: chain LK residue 67 VAL Chi-restraints excluded: chain LK residue 70 VAL Chi-restraints excluded: chain LK residue 76 ILE Chi-restraints excluded: chain LK residue 86 ASP Chi-restraints excluded: chain LK residue 95 SER Chi-restraints excluded: chain LK residue 115 THR Chi-restraints excluded: chain LK residue 159 LEU Chi-restraints excluded: chain LK residue 168 TYR Chi-restraints excluded: chain LK residue 183 THR Chi-restraints excluded: chain LK residue 188 VAL Chi-restraints excluded: chain Ld residue 63 THR Chi-restraints excluded: chain Ld residue 138 GLN Chi-restraints excluded: chain Ld residue 154 VAL Chi-restraints excluded: chain MC residue 91 ASP Chi-restraints excluded: chain MC residue 93 ILE Chi-restraints excluded: chain MC residue 99 LEU Chi-restraints excluded: chain MC residue 134 VAL Chi-restraints excluded: chain MC residue 143 THR Chi-restraints excluded: chain MC residue 228 HIS Chi-restraints excluded: chain MC residue 229 THR Chi-restraints excluded: chain MC residue 231 LEU Chi-restraints excluded: chain MC residue 239 GLU Chi-restraints excluded: chain MC residue 246 VAL Chi-restraints excluded: chain MC residue 258 ASN Chi-restraints excluded: chain MD residue 30 ILE Chi-restraints excluded: chain MD residue 63 THR Chi-restraints excluded: chain MD residue 67 LYS Chi-restraints excluded: chain MD residue 72 THR Chi-restraints excluded: chain MD residue 85 VAL Chi-restraints excluded: chain MD residue 108 VAL Chi-restraints excluded: chain MD residue 115 VAL Chi-restraints excluded: chain MD residue 126 GLU Chi-restraints excluded: chain MD residue 146 HIS Chi-restraints excluded: chain MH residue 288 VAL Chi-restraints excluded: chain MH residue 297 VAL Chi-restraints excluded: chain MH residue 307 LEU Chi-restraints excluded: chain MH residue 317 ASN Chi-restraints excluded: chain MH residue 328 SER Chi-restraints excluded: chain MH residue 346 LEU Chi-restraints excluded: chain MK residue 46 ASP Chi-restraints excluded: chain MK residue 50 ASP Chi-restraints excluded: chain MK residue 81 SER Chi-restraints excluded: chain MK residue 120 SER Chi-restraints excluded: chain MK residue 183 THR Chi-restraints excluded: chain MK residue 188 VAL Chi-restraints excluded: chain Md residue 38 THR Chi-restraints excluded: chain Md residue 75 ASN Chi-restraints excluded: chain Md residue 82 ARG Chi-restraints excluded: chain Md residue 88 SER Chi-restraints excluded: chain Md residue 157 ARG Chi-restraints excluded: chain N residue 118 GLU Chi-restraints excluded: chain N residue 130 ASP Chi-restraints excluded: chain N residue 134 MET Chi-restraints excluded: chain O residue 139 ARG Chi-restraints excluded: chain O residue 143 ILE Chi-restraints excluded: chain O residue 155 LEU Chi-restraints excluded: chain O residue 172 VAL Chi-restraints excluded: chain O residue 226 ASN Chi-restraints excluded: chain P residue 115 GLN Chi-restraints excluded: chain P residue 143 ILE Chi-restraints excluded: chain P residue 211 LYS Chi-restraints excluded: chain Q residue 143 ILE Chi-restraints excluded: chain Q residue 172 VAL Chi-restraints excluded: chain Q residue 211 LYS Chi-restraints excluded: chain R residue 124 THR Chi-restraints excluded: chain R residue 134 MET Chi-restraints excluded: chain R residue 143 ILE Chi-restraints excluded: chain S residue 151 VAL Chi-restraints excluded: chain S residue 162 THR Chi-restraints excluded: chain S residue 165 VAL Chi-restraints excluded: chain S residue 223 SER Chi-restraints excluded: chain T residue 101 SER Chi-restraints excluded: chain T residue 118 GLU Chi-restraints excluded: chain T residue 143 ILE Chi-restraints excluded: chain T residue 151 VAL Chi-restraints excluded: chain T residue 221 HIS Chi-restraints excluded: chain U residue 100 ASP Chi-restraints excluded: chain U residue 101 SER Chi-restraints excluded: chain U residue 134 MET Chi-restraints excluded: chain U residue 143 ILE Chi-restraints excluded: chain U residue 169 THR Chi-restraints excluded: chain U residue 216 ASP Chi-restraints excluded: chain V residue 111 LYS Chi-restraints excluded: chain V residue 143 ILE Chi-restraints excluded: chain V residue 221 HIS Chi-restraints excluded: chain W residue 131 LYS Chi-restraints excluded: chain W residue 143 ILE Chi-restraints excluded: chain W residue 210 ASP Chi-restraints excluded: chain X residue 108 ASP Chi-restraints excluded: chain X residue 119 TYR Chi-restraints excluded: chain X residue 130 ASP Chi-restraints excluded: chain X residue 143 ILE Chi-restraints excluded: chain Y residue 126 ILE Chi-restraints excluded: chain Y residue 129 THR Chi-restraints excluded: chain Y residue 130 ASP Chi-restraints excluded: chain Y residue 155 LEU Chi-restraints excluded: chain Y residue 226 ASN Chi-restraints excluded: chain Z residue 101 SER Chi-restraints excluded: chain Z residue 119 TYR Chi-restraints excluded: chain Z residue 130 ASP Chi-restraints excluded: chain Z residue 143 ILE Chi-restraints excluded: chain Z residue 162 THR Chi-restraints excluded: chain Z residue 165 VAL Chi-restraints excluded: chain Z residue 172 VAL Chi-restraints excluded: chain Z residue 203 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1801 random chunks: chunk 908 optimal weight: 3.9990 chunk 507 optimal weight: 4.9990 chunk 1361 optimal weight: 0.9990 chunk 1113 optimal weight: 0.4980 chunk 451 optimal weight: 2.9990 chunk 1638 optimal weight: 7.9990 chunk 1769 optimal weight: 4.9990 chunk 1459 optimal weight: 2.9990 chunk 1624 optimal weight: 7.9990 chunk 558 optimal weight: 5.9990 chunk 1314 optimal weight: 0.8980 overall best weight: 1.6786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** AC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Bd 32 ASN CC 139 HIS CD 32 ASN Cd 32 ASN ** Cd 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** DC 190 GLN DD 69 ASN EH 356 GLN EK 92 ASN FD 103 HIS FD 138 GLN FH 356 GLN Fd 32 ASN GC 69 GLN GD 32 ASN GD 78 ASN ** HH 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** IC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** IC 149 GLN ID 31 ASN ID 152 GLN JD 69 ASN JK 87 GLN ** Jd 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** KH 341 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** LC 86 GLN ** LC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** LD 152 GLN LH 351 HIS Md 138 GLN ** N 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 115 GLN O 141 ASN P 196 ASN ** Q 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 196 ASN R 221 HIS ** S 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 221 HIS T 112 GLN T 177 HIS ** T 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 226 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 149 ASN X 185 GLN ** Y 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 141 ASN ** Z 185 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 226 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 35 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7308 moved from start: 0.2304 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.099 126538 Z= 0.259 Angle : 0.719 13.000 173154 Z= 0.353 Chirality : 0.041 0.228 21355 Planarity : 0.004 0.050 22853 Dihedral : 6.924 88.902 20070 Min Nonbonded Distance : 2.038 Molprobity Statistics. All-atom Clashscore : 13.95 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.17 % Favored : 94.83 % Rotamer: Outliers : 7.87 % Allowed : 26.86 % Favored : 65.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.98 (0.08), residues: 10816 helix: 0.45 (0.08), residues: 3822 sheet: -0.56 (0.11), residues: 2197 loop : -1.58 (0.08), residues: 4797 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRPBC 147 HIS 0.005 0.001 HISJH 336 PHE 0.033 0.001 PHEBK 155 TYR 0.031 0.002 TYRKC 212 ARG 0.009 0.000 ARG V 139 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21632 Ramachandran restraints generated. 10816 Oldfield, 0 Emsley, 10816 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21632 Ramachandran restraints generated. 10816 Oldfield, 0 Emsley, 10816 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3729 residues out of total 9399 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 740 poor density : 2989 time to evaluate : 8.710 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: AC 77 LYS cc_start: 0.9452 (tttt) cc_final: 0.8726 (tttp) REVERT: AC 81 GLU cc_start: 0.9001 (mt-10) cc_final: 0.8584 (mp0) REVERT: AC 123 GLN cc_start: 0.8944 (mt0) cc_final: 0.8620 (mm-40) REVERT: AC 137 GLN cc_start: 0.8159 (OUTLIER) cc_final: 0.7679 (tm-30) REVERT: AC 147 TRP cc_start: 0.9368 (p-90) cc_final: 0.9077 (p-90) REVERT: AC 149 GLN cc_start: 0.8683 (mt0) cc_final: 0.8175 (mp10) REVERT: AC 185 LYS cc_start: 0.9349 (mtmm) cc_final: 0.8825 (mttp) REVERT: AC 190 GLN cc_start: 0.9122 (OUTLIER) cc_final: 0.8527 (tm-30) REVERT: AC 212 TYR cc_start: 0.9600 (t80) cc_final: 0.9362 (t80) REVERT: AC 214 LYS cc_start: 0.9236 (ttpt) cc_final: 0.9025 (ttmm) REVERT: AD 54 GLU cc_start: 0.8866 (mt-10) cc_final: 0.8444 (mp0) REVERT: AD 55 MET cc_start: 0.8065 (ttp) cc_final: 0.7501 (ttp) REVERT: AD 67 LYS cc_start: 0.9505 (ttpp) cc_final: 0.9303 (ttmm) REVERT: AD 100 LYS cc_start: 0.9327 (mtpt) cc_final: 0.8982 (ttpp) REVERT: AD 109 LEU cc_start: 0.9121 (tp) cc_final: 0.8670 (tt) REVERT: AD 136 ASP cc_start: 0.9038 (t0) cc_final: 0.8815 (t0) REVERT: AD 152 GLN cc_start: 0.9107 (mt0) cc_final: 0.8859 (pp30) REVERT: AH 278 ASN cc_start: 0.8760 (t0) cc_final: 0.8139 (t0) REVERT: AH 282 LEU cc_start: 0.8845 (mt) cc_final: 0.8510 (mt) REVERT: AH 286 GLU cc_start: 0.8571 (pm20) cc_final: 0.8197 (pm20) REVERT: AH 315 ARG cc_start: 0.9360 (ttt90) cc_final: 0.8921 (ttt-90) REVERT: AH 329 MET cc_start: 0.8528 (mtt) cc_final: 0.8301 (mtt) REVERT: AH 353 LYS cc_start: 0.9197 (tptp) cc_final: 0.8310 (tppp) REVERT: AH 355 MET cc_start: 0.8782 (mtp) cc_final: 0.8452 (mtp) REVERT: AK 55 LYS cc_start: 0.9086 (ttmm) cc_final: 0.8662 (tttp) REVERT: AK 59 ASP cc_start: 0.8849 (m-30) cc_final: 0.8471 (m-30) REVERT: AK 66 LYS cc_start: 0.8763 (ttmm) cc_final: 0.8471 (ttmm) REVERT: AK 91 LEU cc_start: 0.8698 (OUTLIER) cc_final: 0.8179 (tp) REVERT: AK 101 GLU cc_start: 0.8421 (pt0) cc_final: 0.8157 (pm20) REVERT: AK 107 LYS cc_start: 0.9290 (mttp) cc_final: 0.8894 (mttp) REVERT: AK 122 LYS cc_start: 0.9386 (mttp) cc_final: 0.8656 (tptp) REVERT: AK 156 THR cc_start: 0.8263 (OUTLIER) cc_final: 0.7913 (t) REVERT: AK 168 TYR cc_start: 0.8423 (t80) cc_final: 0.7961 (t80) REVERT: Ad 54 GLU cc_start: 0.8483 (pp20) cc_final: 0.7998 (pp20) REVERT: Ad 79 LEU cc_start: 0.9609 (tp) cc_final: 0.9377 (tp) REVERT: Ad 93 GLU cc_start: 0.8942 (mm-30) cc_final: 0.8166 (tp30) REVERT: Ad 136 ASP cc_start: 0.9395 (t70) cc_final: 0.8902 (t70) REVERT: BC 77 LYS cc_start: 0.9389 (tttt) cc_final: 0.8557 (tttp) REVERT: BC 81 GLU cc_start: 0.8688 (mt-10) cc_final: 0.8225 (mp0) REVERT: BC 86 GLN cc_start: 0.9055 (mm-40) cc_final: 0.8767 (mm-40) REVERT: BC 150 TYR cc_start: 0.9186 (m-80) cc_final: 0.8598 (m-10) REVERT: BC 155 TYR cc_start: 0.9134 (t80) cc_final: 0.8772 (t80) REVERT: BC 182 ARG cc_start: 0.8714 (ttm110) cc_final: 0.7888 (ttm110) REVERT: BC 228 HIS cc_start: 0.8372 (OUTLIER) cc_final: 0.7456 (p90) REVERT: BC 254 GLU cc_start: 0.9258 (pt0) cc_final: 0.8775 (pm20) REVERT: BC 258 ASN cc_start: 0.8284 (OUTLIER) cc_final: 0.7602 (p0) REVERT: BD 35 ASP cc_start: 0.8526 (t0) cc_final: 0.8123 (t70) REVERT: BD 43 GLU cc_start: 0.9180 (tt0) cc_final: 0.8541 (mt-10) REVERT: BD 54 GLU cc_start: 0.8887 (mt-10) cc_final: 0.8308 (mt-10) REVERT: BD 55 MET cc_start: 0.9254 (OUTLIER) cc_final: 0.8544 (ttp) REVERT: BD 71 LEU cc_start: 0.9262 (tp) cc_final: 0.8862 (tt) REVERT: BD 79 LEU cc_start: 0.9387 (mt) cc_final: 0.9095 (mt) REVERT: BD 80 GLN cc_start: 0.9324 (mm110) cc_final: 0.8867 (mp10) REVERT: BD 93 GLU cc_start: 0.8011 (tm-30) cc_final: 0.7564 (tm-30) REVERT: BD 97 ARG cc_start: 0.8267 (mmm-85) cc_final: 0.7535 (mmm-85) REVERT: BD 105 ARG cc_start: 0.8728 (ttm110) cc_final: 0.8199 (ttm110) REVERT: BD 107 ARG cc_start: 0.8394 (mtm-85) cc_final: 0.8109 (mtm110) REVERT: BD 126 GLU cc_start: 0.8643 (tp30) cc_final: 0.8228 (tp30) REVERT: BH 278 ASN cc_start: 0.8599 (t0) cc_final: 0.8182 (t0) REVERT: BH 312 MET cc_start: 0.8774 (ptp) cc_final: 0.8468 (ptp) REVERT: BH 313 TYR cc_start: 0.9187 (m-80) cc_final: 0.8616 (m-80) REVERT: BH 339 GLU cc_start: 0.8440 (tt0) cc_final: 0.7655 (tt0) REVERT: BH 342 LYS cc_start: 0.9164 (pttp) cc_final: 0.8909 (pttm) REVERT: BH 360 GLU cc_start: 0.8228 (mp0) cc_final: 0.7634 (mp0) REVERT: BK 101 GLU cc_start: 0.8648 (pt0) cc_final: 0.8329 (mp0) REVERT: BK 122 LYS cc_start: 0.9353 (mttp) cc_final: 0.8673 (tptp) REVERT: BK 129 GLU cc_start: 0.8734 (tp30) cc_final: 0.8191 (mm-30) REVERT: BK 181 GLU cc_start: 0.8514 (OUTLIER) cc_final: 0.7730 (pm20) REVERT: Bd 52 MET cc_start: 0.9032 (tpp) cc_final: 0.8357 (tpp) REVERT: Bd 55 MET cc_start: 0.9242 (tmm) cc_final: 0.8991 (tmm) REVERT: Bd 59 GLU cc_start: 0.9080 (mt-10) cc_final: 0.8250 (mt-10) REVERT: Bd 63 THR cc_start: 0.8168 (OUTLIER) cc_final: 0.7855 (p) REVERT: Bd 94 LEU cc_start: 0.9614 (tp) cc_final: 0.9374 (tp) REVERT: Bd 114 SER cc_start: 0.8526 (m) cc_final: 0.8053 (m) REVERT: Bd 126 GLU cc_start: 0.8793 (tt0) cc_final: 0.8112 (tt0) REVERT: Bd 127 SER cc_start: 0.9210 (OUTLIER) cc_final: 0.8602 (p) REVERT: Bd 130 GLU cc_start: 0.7746 (pm20) cc_final: 0.7518 (pm20) REVERT: Bd 134 ASP cc_start: 0.8775 (p0) cc_final: 0.8350 (p0) REVERT: Bd 138 GLN cc_start: 0.9157 (tt0) cc_final: 0.8936 (tt0) REVERT: Bd 150 ASN cc_start: 0.8962 (p0) cc_final: 0.8347 (p0) REVERT: Bd 152 GLN cc_start: 0.8678 (mm-40) cc_final: 0.8270 (mm-40) REVERT: Bd 157 ARG cc_start: 0.9142 (OUTLIER) cc_final: 0.8328 (mtt90) REVERT: CC 61 GLU cc_start: 0.7481 (tm-30) cc_final: 0.7226 (tm-30) REVERT: CC 77 LYS cc_start: 0.9247 (tttt) cc_final: 0.8961 (tttp) REVERT: CC 81 GLU cc_start: 0.8398 (mt-10) cc_final: 0.7996 (mt-10) REVERT: CC 86 GLN cc_start: 0.9159 (mm-40) cc_final: 0.8096 (mm-40) REVERT: CC 95 ASP cc_start: 0.8969 (t0) cc_final: 0.8643 (t0) REVERT: CC 102 GLU cc_start: 0.8328 (mm-30) cc_final: 0.7661 (mm-30) REVERT: CC 123 GLN cc_start: 0.9416 (mt0) cc_final: 0.7675 (mm110) REVERT: CC 136 LYS cc_start: 0.8961 (mtmm) cc_final: 0.8751 (mtmm) REVERT: CC 179 TYR cc_start: 0.9095 (m-10) cc_final: 0.8634 (m-10) REVERT: CC 180 THR cc_start: 0.8996 (OUTLIER) cc_final: 0.8726 (p) REVERT: CC 181 GLU cc_start: 0.8625 (tm-30) cc_final: 0.8229 (tm-30) REVERT: CC 182 ARG cc_start: 0.8639 (ttm110) cc_final: 0.8091 (ttm110) REVERT: CC 185 LYS cc_start: 0.9041 (mtmm) cc_final: 0.8587 (mtmm) REVERT: CC 190 GLN cc_start: 0.9040 (OUTLIER) cc_final: 0.8693 (tm-30) REVERT: CC 203 LYS cc_start: 0.9258 (ttpp) cc_final: 0.9025 (mtpp) REVERT: CC 214 LYS cc_start: 0.9273 (ttpt) cc_final: 0.8623 (ttmm) REVERT: CC 220 MET cc_start: 0.9732 (mtt) cc_final: 0.9401 (mtp) REVERT: CC 239 GLU cc_start: 0.9085 (tt0) cc_final: 0.8789 (tt0) REVERT: CC 254 GLU cc_start: 0.9361 (pt0) cc_final: 0.8483 (pm20) REVERT: CC 258 ASN cc_start: 0.8995 (OUTLIER) cc_final: 0.8381 (p0) REVERT: CC 263 ARG cc_start: 0.8486 (mmm160) cc_final: 0.7963 (mmm-85) REVERT: CD 27 LYS cc_start: 0.9066 (mmmm) cc_final: 0.8596 (mmtp) REVERT: CD 54 GLU cc_start: 0.8622 (mt-10) cc_final: 0.7910 (mt-10) REVERT: CD 68 ASP cc_start: 0.9404 (p0) cc_final: 0.9070 (p0) REVERT: CD 80 GLN cc_start: 0.9211 (mm110) cc_final: 0.8893 (mm-40) REVERT: CD 92 GLU cc_start: 0.9168 (pm20) cc_final: 0.8886 (pm20) REVERT: CD 105 ARG cc_start: 0.8994 (ttm110) cc_final: 0.8618 (tpp80) REVERT: CD 124 LYS cc_start: 0.9413 (mtmm) cc_final: 0.9107 (mmmt) REVERT: CD 126 GLU cc_start: 0.8911 (tp30) cc_final: 0.8665 (tp30) REVERT: CH 278 ASN cc_start: 0.8037 (t0) cc_final: 0.7551 (t0) REVERT: CH 279 ASP cc_start: 0.9161 (p0) cc_final: 0.8927 (p0) REVERT: CH 286 GLU cc_start: 0.9095 (mm-30) cc_final: 0.8847 (mm-30) REVERT: CH 297 VAL cc_start: 0.9485 (OUTLIER) cc_final: 0.9140 (m) REVERT: CH 311 LYS cc_start: 0.9466 (mmtm) cc_final: 0.9149 (mmmm) REVERT: CH 312 MET cc_start: 0.8531 (ptp) cc_final: 0.8310 (ptp) REVERT: CH 329 MET cc_start: 0.7878 (mtt) cc_final: 0.7542 (mtt) REVERT: CH 353 LYS cc_start: 0.9381 (OUTLIER) cc_final: 0.9014 (tptp) REVERT: CH 360 GLU cc_start: 0.8120 (mp0) cc_final: 0.7671 (mp0) REVERT: CK 55 LYS cc_start: 0.9306 (ttmm) cc_final: 0.8835 (tttp) REVERT: CK 59 ASP cc_start: 0.9387 (m-30) cc_final: 0.9124 (m-30) REVERT: CK 72 GLN cc_start: 0.8837 (mt0) cc_final: 0.8575 (mt0) REVERT: CK 91 LEU cc_start: 0.9339 (mt) cc_final: 0.9092 (mt) REVERT: CK 96 TYR cc_start: 0.9011 (m-80) cc_final: 0.8483 (m-80) REVERT: CK 100 ASN cc_start: 0.9415 (m-40) cc_final: 0.9096 (m-40) REVERT: CK 107 LYS cc_start: 0.9498 (mtmt) cc_final: 0.9273 (mttp) REVERT: CK 108 GLN cc_start: 0.9510 (mm-40) cc_final: 0.9081 (mm-40) REVERT: Cd 43 GLU cc_start: 0.8556 (pp20) cc_final: 0.8095 (pp20) REVERT: Cd 52 MET cc_start: 0.9085 (tpp) cc_final: 0.8606 (tpt) REVERT: Cd 54 GLU cc_start: 0.8905 (pp20) cc_final: 0.8314 (pp20) REVERT: Cd 55 MET cc_start: 0.9290 (tmm) cc_final: 0.8851 (tmm) REVERT: Cd 130 GLU cc_start: 0.8785 (mm-30) cc_final: 0.8313 (mm-30) REVERT: Cd 141 LYS cc_start: 0.9374 (ttpt) cc_final: 0.9020 (ttpp) REVERT: Cd 152 GLN cc_start: 0.9008 (mp10) cc_final: 0.8517 (mm-40) REVERT: Cd 155 GLU cc_start: 0.7484 (pt0) cc_final: 0.6432 (pt0) REVERT: DC 100 VAL cc_start: 0.9634 (m) cc_final: 0.9429 (p) REVERT: DC 133 LYS cc_start: 0.8848 (tttm) cc_final: 0.8549 (tttp) REVERT: DC 181 GLU cc_start: 0.8815 (tm-30) cc_final: 0.8104 (tm-30) REVERT: DC 182 ARG cc_start: 0.8385 (ttm110) cc_final: 0.8055 (ttm110) REVERT: DC 185 LYS cc_start: 0.8784 (ptpp) cc_final: 0.8092 (mtmm) REVERT: DC 190 GLN cc_start: 0.8681 (tm-30) cc_final: 0.8389 (tm-30) REVERT: DC 203 LYS cc_start: 0.9580 (ttpp) cc_final: 0.9296 (ttmm) REVERT: DC 214 LYS cc_start: 0.9282 (ttpt) cc_final: 0.8714 (ttmm) REVERT: DD 40 LYS cc_start: 0.8421 (tttt) cc_final: 0.7969 (tttm) REVERT: DD 43 GLU cc_start: 0.8660 (mt-10) cc_final: 0.7195 (mt-10) REVERT: DD 50 ASP cc_start: 0.8328 (p0) cc_final: 0.7546 (p0) REVERT: DD 54 GLU cc_start: 0.8684 (OUTLIER) cc_final: 0.8413 (mp0) REVERT: DD 55 MET cc_start: 0.8842 (ttp) cc_final: 0.8133 (ttp) REVERT: DD 59 GLU cc_start: 0.7566 (mt-10) cc_final: 0.7315 (mp0) REVERT: DD 68 ASP cc_start: 0.8788 (p0) cc_final: 0.8427 (p0) REVERT: DD 124 LYS cc_start: 0.8677 (mmmt) cc_final: 0.8097 (mmmt) REVERT: DD 126 GLU cc_start: 0.8342 (tm-30) cc_final: 0.7493 (tm-30) REVERT: DD 134 ASP cc_start: 0.9132 (t0) cc_final: 0.8470 (t0) REVERT: DD 141 LYS cc_start: 0.9104 (mmmt) cc_final: 0.8900 (mmmt) REVERT: DH 278 ASN cc_start: 0.9115 (t0) cc_final: 0.8308 (t0) REVERT: DH 279 ASP cc_start: 0.9348 (p0) cc_final: 0.9087 (p0) REVERT: DH 286 GLU cc_start: 0.8759 (OUTLIER) cc_final: 0.8108 (mt-10) REVERT: DH 311 LYS cc_start: 0.9385 (mttm) cc_final: 0.9132 (mttm) REVERT: DH 338 TYR cc_start: 0.9504 (m-80) cc_final: 0.9097 (m-80) REVERT: DH 353 LYS cc_start: 0.9547 (tppp) cc_final: 0.8961 (tptm) REVERT: DH 356 GLN cc_start: 0.9142 (mt0) cc_final: 0.8850 (mt0) REVERT: DK 74 TYR cc_start: 0.8466 (m-80) cc_final: 0.8206 (m-10) REVERT: DK 101 GLU cc_start: 0.8803 (tm-30) cc_final: 0.8488 (tm-30) REVERT: DK 123 TYR cc_start: 0.8455 (t80) cc_final: 0.8176 (t80) REVERT: DK 129 GLU cc_start: 0.9070 (tp30) cc_final: 0.8842 (tp30) REVERT: DK 168 TYR cc_start: 0.8706 (t80) cc_final: 0.8400 (t80) REVERT: DK 181 GLU cc_start: 0.7491 (pm20) cc_final: 0.7252 (pm20) REVERT: Dd 32 ASN cc_start: 0.9433 (m-40) cc_final: 0.9164 (m-40) REVERT: Dd 52 MET cc_start: 0.9106 (tpt) cc_final: 0.8827 (tpt) REVERT: Dd 54 GLU cc_start: 0.8318 (pp20) cc_final: 0.7912 (pp20) REVERT: Dd 55 MET cc_start: 0.9247 (tmm) cc_final: 0.8625 (tmm) REVERT: Dd 59 GLU cc_start: 0.8990 (mt-10) cc_final: 0.8032 (mt-10) REVERT: Dd 73 ILE cc_start: 0.9393 (mt) cc_final: 0.9097 (mp) REVERT: Dd 136 ASP cc_start: 0.9084 (t0) cc_final: 0.8757 (t0) REVERT: Dd 138 GLN cc_start: 0.9306 (tt0) cc_final: 0.8813 (tt0) REVERT: EC 60 LYS cc_start: 0.8621 (pttm) cc_final: 0.7851 (ptpp) REVERT: EC 65 SER cc_start: 0.9056 (m) cc_final: 0.8646 (p) REVERT: EC 123 GLN cc_start: 0.9209 (mm-40) cc_final: 0.8888 (mm-40) REVERT: EC 149 GLN cc_start: 0.9183 (mt0) cc_final: 0.8937 (mt0) REVERT: EC 185 LYS cc_start: 0.9441 (mtmm) cc_final: 0.9050 (mttp) REVERT: EC 199 ILE cc_start: 0.8775 (mt) cc_final: 0.8473 (mt) REVERT: EC 209 MET cc_start: 0.9297 (OUTLIER) cc_final: 0.8939 (mtm) REVERT: EC 254 GLU cc_start: 0.9467 (pt0) cc_final: 0.9033 (pm20) REVERT: EC 258 ASN cc_start: 0.8816 (OUTLIER) cc_final: 0.7994 (p0) REVERT: EC 263 ARG cc_start: 0.8344 (mmm160) cc_final: 0.8022 (mmm-85) REVERT: ED 50 ASP cc_start: 0.8740 (p0) cc_final: 0.8494 (p0) REVERT: ED 54 GLU cc_start: 0.8797 (mt-10) cc_final: 0.8470 (mp0) REVERT: ED 55 MET cc_start: 0.9300 (ttp) cc_final: 0.8994 (ttt) REVERT: ED 97 ARG cc_start: 0.8435 (mtp180) cc_final: 0.7949 (mmm-85) REVERT: ED 131 ILE cc_start: 0.9768 (mt) cc_final: 0.9533 (mp) REVERT: ED 136 ASP cc_start: 0.8661 (t70) cc_final: 0.8297 (t0) REVERT: ED 141 LYS cc_start: 0.9030 (mmmt) cc_final: 0.8775 (mmmt) REVERT: EH 278 ASN cc_start: 0.8461 (t0) cc_final: 0.8174 (t0) REVERT: EH 353 LYS cc_start: 0.9299 (tptp) cc_final: 0.9065 (tppp) REVERT: EH 355 MET cc_start: 0.9090 (mtp) cc_final: 0.8793 (mtp) REVERT: EK 55 LYS cc_start: 0.9332 (ttmm) cc_final: 0.9075 (tttm) REVERT: EK 59 ASP cc_start: 0.8498 (m-30) cc_final: 0.8280 (m-30) REVERT: EK 62 LYS cc_start: 0.9585 (mttt) cc_final: 0.9205 (mttp) REVERT: EK 72 GLN cc_start: 0.8841 (mt0) cc_final: 0.8497 (mt0) REVERT: EK 108 GLN cc_start: 0.9363 (mm-40) cc_final: 0.8996 (mm-40) REVERT: EK 147 GLN cc_start: 0.9452 (tp40) cc_final: 0.8999 (tp40) REVERT: EK 163 LYS cc_start: 0.9230 (mtpp) cc_final: 0.8947 (mtpp) REVERT: EK 168 TYR cc_start: 0.8820 (t80) cc_final: 0.8587 (t80) REVERT: EK 170 LEU cc_start: 0.9330 (pt) cc_final: 0.8917 (pt) REVERT: EK 181 GLU cc_start: 0.7646 (pm20) cc_final: 0.6925 (pm20) REVERT: Ed 32 ASN cc_start: 0.9335 (m-40) cc_final: 0.8869 (m110) REVERT: Ed 55 MET cc_start: 0.9040 (tmm) cc_final: 0.8652 (tmm) REVERT: Ed 59 GLU cc_start: 0.9225 (OUTLIER) cc_final: 0.8804 (mt-10) REVERT: Ed 138 GLN cc_start: 0.9197 (tt0) cc_final: 0.8858 (tt0) REVERT: Ed 150 ASN cc_start: 0.9046 (p0) cc_final: 0.8682 (p0) REVERT: FC 77 LYS cc_start: 0.9338 (tttt) cc_final: 0.9076 (tttp) REVERT: FC 86 GLN cc_start: 0.9266 (mm-40) cc_final: 0.8324 (mm-40) REVERT: FC 123 GLN cc_start: 0.9155 (mt0) cc_final: 0.8597 (mm-40) REVERT: FC 133 LYS cc_start: 0.9315 (tttm) cc_final: 0.8784 (tttm) REVERT: FC 149 GLN cc_start: 0.9006 (mt0) cc_final: 0.8758 (mt0) REVERT: FC 182 ARG cc_start: 0.8356 (ttm110) cc_final: 0.7812 (ttm110) REVERT: FC 185 LYS cc_start: 0.9051 (mtmm) cc_final: 0.8812 (mtmm) REVERT: FC 211 LEU cc_start: 0.9652 (tt) cc_final: 0.9358 (tt) REVERT: FD 27 LYS cc_start: 0.9051 (mttp) cc_final: 0.8850 (mmmm) REVERT: FD 33 PRO cc_start: 0.8678 (Cg_exo) cc_final: 0.8425 (Cg_endo) REVERT: FD 35 ASP cc_start: 0.8601 (t0) cc_final: 0.8363 (t70) REVERT: FD 71 LEU cc_start: 0.9202 (tp) cc_final: 0.8772 (tp) REVERT: FD 78 ASN cc_start: 0.9381 (m-40) cc_final: 0.9122 (p0) REVERT: FD 82 ARG cc_start: 0.9133 (tpp80) cc_final: 0.8928 (tpp80) REVERT: FD 100 LYS cc_start: 0.8971 (pttp) cc_final: 0.8703 (pttp) REVERT: FD 126 GLU cc_start: 0.8551 (tm-30) cc_final: 0.8161 (tm-30) REVERT: FD 133 ARG cc_start: 0.8704 (ttt-90) cc_final: 0.8428 (ttm-80) REVERT: FH 278 ASN cc_start: 0.7859 (t0) cc_final: 0.7415 (t0) REVERT: FH 311 LYS cc_start: 0.8971 (mttm) cc_final: 0.8656 (mmmm) REVERT: FH 329 MET cc_start: 0.8075 (mtt) cc_final: 0.7763 (mtt) REVERT: FH 341 GLN cc_start: 0.8810 (mm-40) cc_final: 0.8276 (mm-40) REVERT: FH 355 MET cc_start: 0.9103 (mtp) cc_final: 0.8653 (mtp) REVERT: FK 55 LYS cc_start: 0.9399 (ttmm) cc_final: 0.8933 (ttmm) REVERT: FK 59 ASP cc_start: 0.8918 (m-30) cc_final: 0.8591 (m-30) REVERT: FK 74 TYR cc_start: 0.8818 (m-10) cc_final: 0.8593 (m-10) REVERT: FK 76 ILE cc_start: 0.9569 (OUTLIER) cc_final: 0.9266 (mt) REVERT: FK 86 ASP cc_start: 0.8893 (OUTLIER) cc_final: 0.8513 (p0) REVERT: FK 91 LEU cc_start: 0.8844 (mt) cc_final: 0.8473 (mm) REVERT: FK 100 ASN cc_start: 0.8783 (m-40) cc_final: 0.8498 (m110) REVERT: FK 129 GLU cc_start: 0.8915 (tp30) cc_final: 0.8659 (tp30) REVERT: FK 162 ASP cc_start: 0.9032 (m-30) cc_final: 0.8713 (m-30) REVERT: FK 180 VAL cc_start: 0.9291 (OUTLIER) cc_final: 0.8892 (p) REVERT: FK 181 GLU cc_start: 0.8328 (pm20) cc_final: 0.7807 (pm20) REVERT: Fd 59 GLU cc_start: 0.9301 (mt-10) cc_final: 0.8807 (mt-10) REVERT: Fd 68 ASP cc_start: 0.8972 (p0) cc_final: 0.8725 (p0) REVERT: Fd 94 LEU cc_start: 0.9392 (tp) cc_final: 0.9017 (tp) REVERT: Fd 138 GLN cc_start: 0.9193 (tt0) cc_final: 0.8874 (tt0) REVERT: Fd 150 ASN cc_start: 0.8980 (p0) cc_final: 0.8665 (p0) REVERT: Fd 152 GLN cc_start: 0.8740 (mm-40) cc_final: 0.8511 (mm110) REVERT: Fd 157 ARG cc_start: 0.8683 (OUTLIER) cc_final: 0.6996 (mtp85) REVERT: GC 77 LYS cc_start: 0.9561 (tttt) cc_final: 0.8809 (tttm) REVERT: GC 78 ILE cc_start: 0.9641 (mm) cc_final: 0.9381 (mm) REVERT: GC 81 GLU cc_start: 0.8617 (mt-10) cc_final: 0.8196 (mp0) REVERT: GC 83 LEU cc_start: 0.9720 (mt) cc_final: 0.9482 (mt) REVERT: GC 123 GLN cc_start: 0.9119 (mt0) cc_final: 0.8848 (mp10) REVERT: GC 155 TYR cc_start: 0.8974 (t80) cc_final: 0.8641 (t80) REVERT: GC 157 LYS cc_start: 0.7746 (tptt) cc_final: 0.7227 (tptt) REVERT: GC 180 THR cc_start: 0.9080 (OUTLIER) cc_final: 0.8728 (p) REVERT: GC 182 ARG cc_start: 0.8402 (ttm110) cc_final: 0.7949 (ttm110) REVERT: GC 185 LYS cc_start: 0.9031 (mtmm) cc_final: 0.8759 (mtmm) REVERT: GC 190 GLN cc_start: 0.8695 (tm-30) cc_final: 0.8102 (tm-30) REVERT: GC 203 LYS cc_start: 0.9409 (ttpp) cc_final: 0.9136 (ttmm) REVERT: GC 239 GLU cc_start: 0.8524 (OUTLIER) cc_final: 0.8013 (mm-30) REVERT: GC 256 ASN cc_start: 0.8780 (OUTLIER) cc_final: 0.8241 (p0) REVERT: GC 258 ASN cc_start: 0.9017 (m-40) cc_final: 0.8350 (p0) REVERT: GD 26 LYS cc_start: 0.8916 (ptmt) cc_final: 0.8528 (ptmt) REVERT: GD 27 LYS cc_start: 0.9067 (mttp) cc_final: 0.8469 (mmtp) REVERT: GD 50 ASP cc_start: 0.8855 (p0) cc_final: 0.8395 (p0) REVERT: GD 54 GLU cc_start: 0.8933 (mt-10) cc_final: 0.8394 (mp0) REVERT: GD 80 GLN cc_start: 0.9353 (mm110) cc_final: 0.8954 (mm-40) REVERT: GD 105 ARG cc_start: 0.8511 (ttm110) cc_final: 0.8174 (mtm180) REVERT: GD 131 ILE cc_start: 0.9743 (mm) cc_final: 0.9399 (mt) REVERT: GD 136 ASP cc_start: 0.8579 (t70) cc_final: 0.8254 (t0) REVERT: GD 137 TYR cc_start: 0.8825 (t80) cc_final: 0.8077 (t80) REVERT: GD 142 LYS cc_start: 0.9476 (OUTLIER) cc_final: 0.8913 (mmmm) REVERT: GH 278 ASN cc_start: 0.8794 (t0) cc_final: 0.8343 (t0) REVERT: GH 315 ARG cc_start: 0.9044 (OUTLIER) cc_final: 0.7780 (ttt90) REVERT: GH 329 MET cc_start: 0.8822 (mtt) cc_final: 0.8523 (mtt) REVERT: GH 356 GLN cc_start: 0.9147 (mt0) cc_final: 0.8871 (mt0) REVERT: GK 57 MET cc_start: 0.9314 (mtm) cc_final: 0.9082 (mtp) REVERT: GK 62 LYS cc_start: 0.9171 (mttt) cc_final: 0.8908 (mttp) REVERT: GK 72 GLN cc_start: 0.8933 (mt0) cc_final: 0.8575 (mt0) REVERT: GK 74 TYR cc_start: 0.8463 (m-80) cc_final: 0.8209 (m-80) REVERT: GK 83 LEU cc_start: 0.9350 (mt) cc_final: 0.8941 (mp) REVERT: GK 91 LEU cc_start: 0.9368 (mt) cc_final: 0.9009 (tp) REVERT: GK 96 TYR cc_start: 0.8924 (m-80) cc_final: 0.8247 (m-80) REVERT: GK 107 LYS cc_start: 0.9308 (ttmt) cc_final: 0.8860 (mtmt) REVERT: GK 122 LYS cc_start: 0.9328 (OUTLIER) cc_final: 0.8787 (tttp) REVERT: GK 147 GLN cc_start: 0.9069 (mm110) cc_final: 0.8824 (mm110) REVERT: Gd 36 ASP cc_start: 0.8851 (OUTLIER) cc_final: 0.8027 (t0) REVERT: Gd 59 GLU cc_start: 0.9124 (mt-10) cc_final: 0.8889 (mt-10) REVERT: Gd 82 ARG cc_start: 0.8681 (OUTLIER) cc_final: 0.8059 (mmm-85) REVERT: Gd 126 GLU cc_start: 0.8757 (tp30) cc_final: 0.8478 (tt0) REVERT: Gd 136 ASP cc_start: 0.9258 (t70) cc_final: 0.8896 (t0) REVERT: Gd 138 GLN cc_start: 0.9087 (tt0) cc_final: 0.8351 (tt0) REVERT: Gd 155 GLU cc_start: 0.7607 (pt0) cc_final: 0.7379 (pt0) REVERT: HC 77 LYS cc_start: 0.9521 (tttt) cc_final: 0.8946 (ttmt) REVERT: HC 128 SER cc_start: 0.9455 (t) cc_final: 0.8925 (m) REVERT: HC 136 LYS cc_start: 0.8316 (mtmm) cc_final: 0.8093 (mtmm) REVERT: HC 155 TYR cc_start: 0.9274 (t80) cc_final: 0.8814 (t80) REVERT: HC 157 LYS cc_start: 0.7428 (tptt) cc_final: 0.7187 (tppt) REVERT: HC 182 ARG cc_start: 0.8080 (ttm110) cc_final: 0.7841 (ttm110) REVERT: HC 185 LYS cc_start: 0.9080 (mtmm) cc_final: 0.8810 (mtmm) REVERT: HC 203 LYS cc_start: 0.9487 (ttpp) cc_final: 0.9163 (ttpp) REVERT: HC 214 LYS cc_start: 0.9171 (ttmm) cc_final: 0.8189 (ttmm) REVERT: HC 220 MET cc_start: 0.9139 (mtt) cc_final: 0.8713 (mmm) REVERT: HD 50 ASP cc_start: 0.8593 (p0) cc_final: 0.7761 (p0) REVERT: HD 54 GLU cc_start: 0.8662 (mp0) cc_final: 0.7906 (mp0) REVERT: HD 55 MET cc_start: 0.9239 (ttp) cc_final: 0.8692 (ttt) REVERT: HD 82 ARG cc_start: 0.9095 (tpp80) cc_final: 0.8754 (tpp80) REVERT: HH 278 ASN cc_start: 0.8587 (t0) cc_final: 0.8106 (t0) REVERT: HH 297 VAL cc_start: 0.9524 (OUTLIER) cc_final: 0.8536 (m) REVERT: HH 329 MET cc_start: 0.8646 (mtt) cc_final: 0.8398 (mtt) REVERT: HH 341 GLN cc_start: 0.8945 (mm-40) cc_final: 0.8683 (mm110) REVERT: HH 342 LYS cc_start: 0.9126 (ptpt) cc_final: 0.8784 (ptpp) REVERT: HH 358 LYS cc_start: 0.8519 (mptt) cc_final: 0.8297 (mptt) REVERT: HH 360 GLU cc_start: 0.8972 (mp0) cc_final: 0.8390 (mp0) REVERT: HK 55 LYS cc_start: 0.9290 (ttmm) cc_final: 0.9060 (ttmm) REVERT: HK 62 LYS cc_start: 0.9483 (mttt) cc_final: 0.9272 (mmmm) REVERT: HK 72 GLN cc_start: 0.8990 (mt0) cc_final: 0.8584 (mt0) REVERT: HK 91 LEU cc_start: 0.9358 (mt) cc_final: 0.9100 (mt) REVERT: HK 107 LYS cc_start: 0.9496 (mttp) cc_final: 0.9248 (mttm) REVERT: HK 127 LYS cc_start: 0.9176 (ttpp) cc_final: 0.8941 (tmtt) REVERT: HK 129 GLU cc_start: 0.8786 (tp30) cc_final: 0.8358 (tm-30) REVERT: HK 147 GLN cc_start: 0.9179 (mm110) cc_final: 0.8926 (mm-40) REVERT: Hd 30 ILE cc_start: 0.8997 (mm) cc_final: 0.8574 (mm) REVERT: Hd 52 MET cc_start: 0.8854 (tpp) cc_final: 0.8497 (tpp) REVERT: Hd 54 GLU cc_start: 0.8824 (pp20) cc_final: 0.8388 (pp20) REVERT: Hd 60 LYS cc_start: 0.9582 (OUTLIER) cc_final: 0.9379 (ttpt) REVERT: Hd 73 ILE cc_start: 0.9226 (mt) cc_final: 0.8996 (mp) REVERT: Hd 94 LEU cc_start: 0.9646 (mt) cc_final: 0.9200 (mt) REVERT: Hd 97 ARG cc_start: 0.9017 (mtt-85) cc_final: 0.8743 (mtp85) REVERT: Hd 119 ILE cc_start: 0.9511 (pt) cc_final: 0.9208 (mp) REVERT: Hd 125 ASP cc_start: 0.7502 (t0) cc_final: 0.7274 (t0) REVERT: Hd 130 GLU cc_start: 0.8297 (pm20) cc_final: 0.7877 (pm20) REVERT: Hd 152 GLN cc_start: 0.8638 (mm-40) cc_final: 0.8324 (mm-40) REVERT: IC 77 LYS cc_start: 0.9529 (tttm) cc_final: 0.8599 (tttm) REVERT: IC 133 LYS cc_start: 0.9136 (tttm) cc_final: 0.8819 (tttm) REVERT: IC 155 TYR cc_start: 0.9097 (t80) cc_final: 0.8800 (t80) REVERT: IC 157 LYS cc_start: 0.8688 (tppt) cc_final: 0.8477 (tppt) REVERT: IC 182 ARG cc_start: 0.8428 (ttm110) cc_final: 0.7827 (ttm110) REVERT: IC 185 LYS cc_start: 0.9223 (mtmm) cc_final: 0.8875 (mtmm) REVERT: IC 234 THR cc_start: 0.9469 (OUTLIER) cc_final: 0.9039 (p) REVERT: IC 258 ASN cc_start: 0.7995 (OUTLIER) cc_final: 0.7755 (p0) REVERT: ID 26 LYS cc_start: 0.8601 (ptmt) cc_final: 0.8054 (ptpt) REVERT: ID 40 LYS cc_start: 0.9098 (tttp) cc_final: 0.8577 (ttmt) REVERT: ID 43 GLU cc_start: 0.9102 (tt0) cc_final: 0.8743 (mt-10) REVERT: ID 50 ASP cc_start: 0.8647 (p0) cc_final: 0.8243 (p0) REVERT: ID 53 LEU cc_start: 0.9491 (tp) cc_final: 0.9284 (tp) REVERT: ID 54 GLU cc_start: 0.8792 (mt-10) cc_final: 0.8381 (mp0) REVERT: ID 57 LYS cc_start: 0.9469 (mttt) cc_final: 0.9150 (ttmt) REVERT: ID 97 ARG cc_start: 0.9001 (mtp-110) cc_final: 0.8663 (mmm-85) REVERT: ID 109 LEU cc_start: 0.9382 (mm) cc_final: 0.8765 (mp) REVERT: ID 126 GLU cc_start: 0.8353 (tm-30) cc_final: 0.8088 (tm-30) REVERT: ID 146 HIS cc_start: 0.8108 (OUTLIER) cc_final: 0.7172 (m-70) REVERT: IH 278 ASN cc_start: 0.9036 (t0) cc_final: 0.8447 (t0) REVERT: IH 281 LEU cc_start: 0.9372 (OUTLIER) cc_final: 0.8933 (mm) REVERT: IH 297 VAL cc_start: 0.9369 (OUTLIER) cc_final: 0.7787 (m) REVERT: IH 360 GLU cc_start: 0.8509 (mp0) cc_final: 0.7924 (mp0) REVERT: IK 55 LYS cc_start: 0.9183 (tttm) cc_final: 0.8983 (ttmm) REVERT: IK 62 LYS cc_start: 0.9484 (mttt) cc_final: 0.9097 (mttm) REVERT: IK 66 LYS cc_start: 0.9057 (ttmm) cc_final: 0.8476 (ttmm) REVERT: IK 100 ASN cc_start: 0.8873 (m-40) cc_final: 0.8287 (m110) REVERT: IK 101 GLU cc_start: 0.8428 (pt0) cc_final: 0.8116 (pm20) REVERT: IK 108 GLN cc_start: 0.8813 (mm-40) cc_final: 0.8556 (mm-40) REVERT: IK 181 GLU cc_start: 0.6782 (pm20) cc_final: 0.5830 (pm20) REVERT: Id 54 GLU cc_start: 0.8941 (pp20) cc_final: 0.8730 (pp20) REVERT: Id 55 MET cc_start: 0.9522 (tmm) cc_final: 0.8630 (tmm) REVERT: Id 59 GLU cc_start: 0.9460 (mt-10) cc_final: 0.9185 (mt-10) REVERT: Id 63 THR cc_start: 0.9062 (OUTLIER) cc_final: 0.8704 (p) REVERT: Id 80 GLN cc_start: 0.9165 (mm-40) cc_final: 0.8814 (mm110) REVERT: Id 93 GLU cc_start: 0.8635 (mm-30) cc_final: 0.8341 (tp30) REVERT: Id 107 ARG cc_start: 0.7840 (ptt180) cc_final: 0.7104 (ptt180) REVERT: Id 130 GLU cc_start: 0.8885 (mm-30) cc_final: 0.8452 (mm-30) REVERT: Id 138 GLN cc_start: 0.9197 (tt0) cc_final: 0.8991 (tt0) REVERT: Id 155 GLU cc_start: 0.7602 (pt0) cc_final: 0.6433 (pt0) REVERT: JC 77 LYS cc_start: 0.9488 (tttt) cc_final: 0.8969 (ttpp) REVERT: JC 81 GLU cc_start: 0.8699 (pt0) cc_final: 0.8468 (pp20) REVERT: JC 85 LYS cc_start: 0.9515 (ttmm) cc_final: 0.9297 (ttpp) REVERT: JC 123 GLN cc_start: 0.9167 (mt0) cc_final: 0.8786 (mp10) REVERT: JC 133 LYS cc_start: 0.9078 (tttm) cc_final: 0.8633 (tppt) REVERT: JC 155 TYR cc_start: 0.9102 (t80) cc_final: 0.7925 (t80) REVERT: JC 190 GLN cc_start: 0.9240 (OUTLIER) cc_final: 0.8367 (tp-100) REVERT: JC 209 MET cc_start: 0.9315 (mtt) cc_final: 0.9039 (mpp) REVERT: JC 214 LYS cc_start: 0.9127 (ttpt) cc_final: 0.8572 (ttmm) REVERT: JC 220 MET cc_start: 0.9549 (mtt) cc_final: 0.9187 (mtt) REVERT: JC 254 GLU cc_start: 0.9264 (pt0) cc_final: 0.8516 (pm20) REVERT: JD 40 LYS cc_start: 0.8882 (tttt) cc_final: 0.8446 (mtpp) REVERT: JD 43 GLU cc_start: 0.8660 (mt-10) cc_final: 0.7836 (mt-10) REVERT: JD 54 GLU cc_start: 0.8501 (mp0) cc_final: 0.7975 (mm-30) REVERT: JD 55 MET cc_start: 0.8842 (ttp) cc_final: 0.7701 (tmm) REVERT: JD 59 GLU cc_start: 0.6886 (mt-10) cc_final: 0.5640 (mt-10) REVERT: JD 71 LEU cc_start: 0.9131 (tp) cc_final: 0.8147 (tp) REVERT: JD 92 GLU cc_start: 0.9007 (pm20) cc_final: 0.8755 (pm20) REVERT: JD 97 ARG cc_start: 0.8879 (mmm-85) cc_final: 0.8486 (tpp80) REVERT: JD 100 LYS cc_start: 0.9298 (OUTLIER) cc_final: 0.9012 (ptmm) REVERT: JD 106 PHE cc_start: 0.8825 (t80) cc_final: 0.8523 (t80) REVERT: JH 278 ASN cc_start: 0.8155 (t0) cc_final: 0.7252 (t0) REVERT: JH 297 VAL cc_start: 0.9462 (OUTLIER) cc_final: 0.9097 (m) REVERT: JH 310 GLU cc_start: 0.8603 (mm-30) cc_final: 0.8202 (mm-30) REVERT: JH 315 ARG cc_start: 0.8527 (ttt90) cc_final: 0.8099 (ttp-170) REVERT: JH 321 LEU cc_start: 0.8313 (mt) cc_final: 0.7990 (mt) REVERT: JH 338 TYR cc_start: 0.8722 (m-80) cc_final: 0.8378 (m-10) REVERT: JH 341 GLN cc_start: 0.8214 (mm-40) cc_final: 0.7831 (mm-40) REVERT: JH 360 GLU cc_start: 0.8233 (mp0) cc_final: 0.7796 (mp0) REVERT: JK 56 MET cc_start: 0.9223 (mtp) cc_final: 0.9004 (mtm) REVERT: JK 96 TYR cc_start: 0.8839 (m-80) cc_final: 0.7921 (m-80) REVERT: JK 108 GLN cc_start: 0.9183 (mm-40) cc_final: 0.8545 (mm110) REVERT: JK 122 LYS cc_start: 0.8736 (OUTLIER) cc_final: 0.8478 (tptp) REVERT: JK 170 LEU cc_start: 0.9110 (pt) cc_final: 0.7977 (pt) REVERT: Jd 32 ASN cc_start: 0.9454 (m-40) cc_final: 0.9070 (m-40) REVERT: Jd 35 ASP cc_start: 0.8631 (p0) cc_final: 0.8211 (p0) REVERT: Jd 39 ILE cc_start: 0.9424 (mt) cc_final: 0.9213 (mm) REVERT: Jd 41 LEU cc_start: 0.9657 (mt) cc_final: 0.9401 (mt) REVERT: Jd 52 MET cc_start: 0.8827 (tpt) cc_final: 0.7277 (tpt) REVERT: Jd 54 GLU cc_start: 0.8590 (pp20) cc_final: 0.8040 (pp20) REVERT: Jd 55 MET cc_start: 0.9013 (tmm) cc_final: 0.8678 (tmm) REVERT: Jd 59 GLU cc_start: 0.8477 (mt-10) cc_final: 0.7980 (mt-10) REVERT: Jd 126 GLU cc_start: 0.8835 (mm-30) cc_final: 0.7799 (mm-30) REVERT: Jd 130 GLU cc_start: 0.8952 (mm-30) cc_final: 0.8314 (tm-30) REVERT: Jd 131 ILE cc_start: 0.9621 (mm) cc_final: 0.9392 (mm) REVERT: Jd 134 ASP cc_start: 0.8761 (p0) cc_final: 0.7675 (p0) REVERT: Jd 138 GLN cc_start: 0.9334 (tt0) cc_final: 0.8937 (tt0) REVERT: Jd 150 ASN cc_start: 0.8801 (p0) cc_final: 0.8287 (p0) REVERT: Jd 152 GLN cc_start: 0.8455 (mp10) cc_final: 0.8207 (mm-40) REVERT: KC 82 GLN cc_start: 0.9403 (mm110) cc_final: 0.9017 (mm110) REVERT: KC 86 GLN cc_start: 0.9330 (mm-40) cc_final: 0.8738 (mm-40) REVERT: KC 136 LYS cc_start: 0.8443 (mtmm) cc_final: 0.8001 (mtmm) REVERT: KC 182 ARG cc_start: 0.8077 (ttm110) cc_final: 0.7651 (ttm110) REVERT: KC 190 GLN cc_start: 0.8902 (OUTLIER) cc_final: 0.8199 (tm-30) REVERT: KC 203 LYS cc_start: 0.9295 (ttpp) cc_final: 0.9093 (ttpp) REVERT: KC 209 MET cc_start: 0.9218 (mtt) cc_final: 0.8965 (mtm) REVERT: KC 220 MET cc_start: 0.9087 (mtt) cc_final: 0.8288 (mmm) REVERT: KC 263 ARG cc_start: 0.8121 (mmm160) cc_final: 0.7769 (mmm-85) REVERT: KD 39 ILE cc_start: 0.9079 (OUTLIER) cc_final: 0.8851 (mp) REVERT: KD 40 LYS cc_start: 0.8916 (tttt) cc_final: 0.8235 (tttp) REVERT: KD 43 GLU cc_start: 0.8755 (mt-10) cc_final: 0.8218 (mt-10) REVERT: KD 105 ARG cc_start: 0.8908 (ttm110) cc_final: 0.8617 (mtm-85) REVERT: KD 132 LEU cc_start: 0.9641 (OUTLIER) cc_final: 0.9434 (mm) REVERT: KD 152 GLN cc_start: 0.9240 (mt0) cc_final: 0.8720 (mp10) REVERT: KH 278 ASN cc_start: 0.8539 (t0) cc_final: 0.8220 (t0) REVERT: KH 279 ASP cc_start: 0.9045 (p0) cc_final: 0.8706 (p0) REVERT: KH 302 ASP cc_start: 0.8984 (t0) cc_final: 0.8629 (t70) REVERT: KH 355 MET cc_start: 0.8946 (mtp) cc_final: 0.7976 (mtp) REVERT: KK 57 MET cc_start: 0.9268 (mtp) cc_final: 0.9002 (mtp) REVERT: KK 62 LYS cc_start: 0.9153 (mttt) cc_final: 0.8763 (mtmt) REVERT: KK 70 VAL cc_start: 0.8183 (OUTLIER) cc_final: 0.7953 (t) REVERT: KK 72 GLN cc_start: 0.8639 (mt0) cc_final: 0.8312 (mt0) REVERT: KK 74 TYR cc_start: 0.8135 (m-80) cc_final: 0.7753 (m-80) REVERT: KK 86 ASP cc_start: 0.9122 (OUTLIER) cc_final: 0.8692 (p0) REVERT: KK 107 LYS cc_start: 0.9266 (mttp) cc_final: 0.8922 (mmtm) REVERT: KK 155 PHE cc_start: 0.9386 (m-80) cc_final: 0.8893 (m-80) REVERT: KK 163 LYS cc_start: 0.9621 (mtpp) cc_final: 0.9214 (mtpp) REVERT: KK 168 TYR cc_start: 0.8094 (t80) cc_final: 0.7570 (t80) REVERT: KK 181 GLU cc_start: 0.8114 (pm20) cc_final: 0.7848 (pm20) REVERT: Kd 52 MET cc_start: 0.9068 (tpp) cc_final: 0.8158 (tmm) REVERT: Kd 59 GLU cc_start: 0.9194 (mt-10) cc_final: 0.8407 (mt-10) REVERT: Kd 121 ILE cc_start: 0.9074 (mm) cc_final: 0.8864 (mm) REVERT: Kd 126 GLU cc_start: 0.8708 (OUTLIER) cc_final: 0.8097 (pm20) REVERT: Kd 130 GLU cc_start: 0.8885 (mm-30) cc_final: 0.8575 (mm-30) REVERT: Kd 138 GLN cc_start: 0.9206 (tt0) cc_final: 0.8928 (tt0) REVERT: LC 77 LYS cc_start: 0.9567 (tttt) cc_final: 0.9309 (ttmm) REVERT: LC 94 TYR cc_start: 0.9309 (m-80) cc_final: 0.8982 (m-80) REVERT: LC 114 ARG cc_start: 0.8388 (OUTLIER) cc_final: 0.8115 (mtt-85) REVERT: LC 123 GLN cc_start: 0.9079 (mt0) cc_final: 0.8581 (mp10) REVERT: LC 133 LYS cc_start: 0.8991 (tttm) cc_final: 0.8173 (ttmt) REVERT: LC 149 GLN cc_start: 0.8752 (mt0) cc_final: 0.8376 (mp10) REVERT: LC 182 ARG cc_start: 0.8571 (ttm110) cc_final: 0.7896 (ttm110) REVERT: LC 209 MET cc_start: 0.9037 (mtt) cc_final: 0.8254 (mpp) REVERT: LD 26 LYS cc_start: 0.8949 (ptmt) cc_final: 0.8472 (ptpt) REVERT: LD 40 LYS cc_start: 0.9050 (mttt) cc_final: 0.8843 (mttm) REVERT: LD 43 GLU cc_start: 0.8631 (pt0) cc_final: 0.8365 (pt0) REVERT: LD 50 ASP cc_start: 0.8895 (p0) cc_final: 0.8485 (p0) REVERT: LD 52 MET cc_start: 0.9043 (mmm) cc_final: 0.8794 (mmm) REVERT: LD 54 GLU cc_start: 0.8693 (mt-10) cc_final: 0.8073 (mp0) REVERT: LD 55 MET cc_start: 0.8766 (ttp) cc_final: 0.8441 (ttp) REVERT: LD 130 GLU cc_start: 0.9163 (mt-10) cc_final: 0.8622 (mt-10) REVERT: LD 155 GLU cc_start: 0.7722 (tt0) cc_final: 0.6457 (pt0) REVERT: LH 278 ASN cc_start: 0.7382 (t0) cc_final: 0.6884 (t0) REVERT: LH 297 VAL cc_start: 0.9398 (OUTLIER) cc_final: 0.9109 (m) REVERT: LH 315 ARG cc_start: 0.8870 (ttt90) cc_final: 0.8439 (tmm-80) REVERT: LH 342 LYS cc_start: 0.9388 (OUTLIER) cc_final: 0.9157 (ptmt) REVERT: LH 355 MET cc_start: 0.8701 (mtp) cc_final: 0.8388 (mtp) REVERT: LK 59 ASP cc_start: 0.9235 (m-30) cc_final: 0.8785 (m-30) REVERT: LK 62 LYS cc_start: 0.9635 (mttt) cc_final: 0.9383 (ttmm) REVERT: LK 100 ASN cc_start: 0.9037 (m-40) cc_final: 0.8828 (m-40) REVERT: LK 107 LYS cc_start: 0.9310 (mttp) cc_final: 0.8972 (mmtt) REVERT: LK 122 LYS cc_start: 0.9518 (mttp) cc_final: 0.9005 (tptm) REVERT: Ld 52 MET cc_start: 0.8993 (tpp) cc_final: 0.8707 (tpp) REVERT: Ld 59 GLU cc_start: 0.8763 (mt-10) cc_final: 0.8293 (mt-10) REVERT: Ld 63 THR cc_start: 0.8858 (OUTLIER) cc_final: 0.8517 (p) REVERT: Ld 111 LYS cc_start: 0.8304 (mptt) cc_final: 0.7808 (mptt) REVERT: Ld 126 GLU cc_start: 0.8503 (tp30) cc_final: 0.7941 (tp30) REVERT: Ld 130 GLU cc_start: 0.8731 (mm-30) cc_final: 0.8130 (mm-30) REVERT: MC 60 LYS cc_start: 0.9183 (ptpt) cc_final: 0.8952 (ptpp) REVERT: MC 77 LYS cc_start: 0.9405 (tttt) cc_final: 0.9013 (tttm) REVERT: MC 86 GLN cc_start: 0.9065 (mm-40) cc_final: 0.8516 (mm-40) REVERT: MC 90 LEU cc_start: 0.9733 (mt) cc_final: 0.9506 (mp) REVERT: MC 123 GLN cc_start: 0.9069 (mt0) cc_final: 0.8640 (mt0) REVERT: MC 141 ILE cc_start: 0.9172 (tp) cc_final: 0.8872 (tt) REVERT: MC 182 ARG cc_start: 0.8685 (ttm110) cc_final: 0.8299 (ttm110) REVERT: MC 185 LYS cc_start: 0.9151 (mtmm) cc_final: 0.8941 (mtmm) REVERT: MC 203 LYS cc_start: 0.9605 (ttpp) cc_final: 0.9260 (ttmm) REVERT: MC 214 LYS cc_start: 0.9264 (ttpt) cc_final: 0.8907 (ttmm) REVERT: MC 228 HIS cc_start: 0.8359 (OUTLIER) cc_final: 0.8045 (p90) REVERT: MC 258 ASN cc_start: 0.8953 (OUTLIER) cc_final: 0.8396 (p0) REVERT: MC 263 ARG cc_start: 0.7851 (mmp-170) cc_final: 0.7516 (mmm-85) REVERT: MD 50 ASP cc_start: 0.8785 (p0) cc_final: 0.8082 (p0) REVERT: MD 59 GLU cc_start: 0.7124 (mt-10) cc_final: 0.6843 (mt-10) REVERT: MD 62 ILE cc_start: 0.9418 (mm) cc_final: 0.9149 (mt) REVERT: MD 67 LYS cc_start: 0.9466 (OUTLIER) cc_final: 0.9126 (ptmm) REVERT: MD 68 ASP cc_start: 0.9293 (OUTLIER) cc_final: 0.8995 (p0) REVERT: MD 78 ASN cc_start: 0.8990 (m-40) cc_final: 0.8650 (t0) REVERT: MD 100 LYS cc_start: 0.9334 (ttpt) cc_final: 0.8931 (ptmt) REVERT: MD 126 GLU cc_start: 0.7991 (OUTLIER) cc_final: 0.7179 (tp30) REVERT: MD 131 ILE cc_start: 0.9664 (mt) cc_final: 0.9278 (mt) REVERT: MD 152 GLN cc_start: 0.9137 (mt0) cc_final: 0.8843 (pp30) REVERT: MH 278 ASN cc_start: 0.9310 (t0) cc_final: 0.8954 (t0) REVERT: MH 279 ASP cc_start: 0.9114 (p0) cc_final: 0.8570 (p0) REVERT: MH 286 GLU cc_start: 0.9093 (mm-30) cc_final: 0.8596 (mp0) REVERT: MH 297 VAL cc_start: 0.9100 (OUTLIER) cc_final: 0.8578 (m) REVERT: MH 338 TYR cc_start: 0.9031 (m-80) cc_final: 0.8618 (m-80) REVERT: MH 342 LYS cc_start: 0.9184 (pttm) cc_final: 0.8976 (ptpp) REVERT: MH 353 LYS cc_start: 0.9387 (tppp) cc_final: 0.8456 (tppp) REVERT: MH 360 GLU cc_start: 0.8151 (mp0) cc_final: 0.7779 (mp0) REVERT: MK 50 ASP cc_start: 0.8417 (OUTLIER) cc_final: 0.7901 (p0) REVERT: MK 66 LYS cc_start: 0.9197 (tppt) cc_final: 0.8875 (tppt) REVERT: MK 107 LYS cc_start: 0.9444 (mttt) cc_final: 0.9200 (mmtm) REVERT: MK 122 LYS cc_start: 0.9191 (mttp) cc_final: 0.8559 (tppt) REVERT: MK 129 GLU cc_start: 0.8881 (tp30) cc_final: 0.7869 (tp30) REVERT: MK 132 LEU cc_start: 0.9140 (OUTLIER) cc_final: 0.8812 (tp) REVERT: MK 181 GLU cc_start: 0.7572 (pm20) cc_final: 0.7140 (pm20) REVERT: Md 32 ASN cc_start: 0.8965 (m110) cc_final: 0.8414 (m110) REVERT: Md 54 GLU cc_start: 0.8195 (pp20) cc_final: 0.7865 (pp20) REVERT: Md 93 GLU cc_start: 0.8915 (tm-30) cc_final: 0.8267 (tp30) REVERT: Md 105 ARG cc_start: 0.8773 (mtm110) cc_final: 0.8373 (ttp-110) REVERT: Md 125 ASP cc_start: 0.8338 (t0) cc_final: 0.8086 (t0) REVERT: Md 126 GLU cc_start: 0.7537 (OUTLIER) cc_final: 0.7331 (mp0) REVERT: Md 130 GLU cc_start: 0.8755 (mm-30) cc_final: 0.8475 (mm-30) REVERT: Md 157 ARG cc_start: 0.8732 (OUTLIER) cc_final: 0.8082 (mtt-85) REVERT: N 104 LYS cc_start: 0.9119 (tptt) cc_final: 0.8730 (tptp) REVERT: N 110 GLN cc_start: 0.8186 (tp40) cc_final: 0.7551 (tt0) REVERT: N 111 LYS cc_start: 0.9348 (tttm) cc_final: 0.8954 (mmtt) REVERT: N 115 GLN cc_start: 0.8897 (tt0) cc_final: 0.8489 (tt0) REVERT: N 118 GLU cc_start: 0.8350 (mm-30) cc_final: 0.8037 (tp30) REVERT: N 121 ASP cc_start: 0.7845 (p0) cc_final: 0.7589 (p0) REVERT: N 131 LYS cc_start: 0.8976 (mttt) cc_final: 0.8426 (mtmm) REVERT: N 142 GLU cc_start: 0.6184 (mm-30) cc_final: 0.5811 (tp30) REVERT: N 170 ASP cc_start: 0.7804 (p0) cc_final: 0.6711 (p0) REVERT: N 178 LYS cc_start: 0.8517 (mtmt) cc_final: 0.8170 (mttt) REVERT: N 180 LYS cc_start: 0.9258 (mtmt) cc_final: 0.8396 (ttpt) REVERT: O 104 LYS cc_start: 0.8943 (tptt) cc_final: 0.8702 (tptp) REVERT: O 113 ASP cc_start: 0.8127 (t70) cc_final: 0.7642 (t0) REVERT: O 132 TYR cc_start: 0.8312 (m-80) cc_final: 0.8048 (m-10) REVERT: O 134 MET cc_start: 0.6565 (mtm) cc_final: 0.6130 (mtm) REVERT: O 139 ARG cc_start: 0.7691 (OUTLIER) cc_final: 0.7431 (mtm110) REVERT: O 142 GLU cc_start: 0.6056 (mm-30) cc_final: 0.5792 (tp30) REVERT: O 156 ASN cc_start: 0.9063 (m-40) cc_final: 0.8717 (m-40) REVERT: O 180 LYS cc_start: 0.9517 (mtmt) cc_final: 0.8948 (ttpt) REVERT: O 206 GLU cc_start: 0.8642 (tp30) cc_final: 0.7918 (tm-30) REVERT: O 217 ASN cc_start: 0.8475 (m-40) cc_final: 0.8163 (m-40) REVERT: P 104 LYS cc_start: 0.9279 (tptt) cc_final: 0.8932 (tptp) REVERT: P 131 LYS cc_start: 0.8726 (mtpp) cc_final: 0.8340 (mtmm) REVERT: P 132 TYR cc_start: 0.8735 (m-80) cc_final: 0.8334 (m-10) REVERT: P 134 MET cc_start: 0.8294 (OUTLIER) cc_final: 0.7968 (mmm) REVERT: P 149 ASN cc_start: 0.9384 (m-40) cc_final: 0.9052 (m110) REVERT: P 156 ASN cc_start: 0.9438 (m-40) cc_final: 0.9147 (m110) REVERT: P 171 ASN cc_start: 0.9343 (p0) cc_final: 0.8989 (p0) REVERT: P 178 LYS cc_start: 0.8856 (mttt) cc_final: 0.8251 (mttp) REVERT: P 180 LYS cc_start: 0.9446 (mtmt) cc_final: 0.8750 (ttpt) REVERT: P 183 GLN cc_start: 0.9089 (tp40) cc_final: 0.8443 (tp40) REVERT: P 201 LYS cc_start: 0.8843 (mmtt) cc_final: 0.8491 (mmmt) REVERT: P 217 ASN cc_start: 0.8771 (m-40) cc_final: 0.8476 (m-40) REVERT: Q 104 LYS cc_start: 0.9350 (tptt) cc_final: 0.9026 (tppt) REVERT: Q 134 MET cc_start: 0.7987 (mtm) cc_final: 0.7073 (mtm) REVERT: Q 140 LEU cc_start: 0.8661 (mt) cc_final: 0.8420 (mm) REVERT: Q 156 ASN cc_start: 0.9075 (m-40) cc_final: 0.8689 (m110) REVERT: Q 196 ASN cc_start: 0.9149 (t0) cc_final: 0.8726 (t0) REVERT: Q 203 LEU cc_start: 0.8690 (mt) cc_final: 0.8361 (mp) REVERT: Q 206 GLU cc_start: 0.8474 (tp30) cc_final: 0.7771 (tm-30) REVERT: Q 208 TYR cc_start: 0.7502 (m-80) cc_final: 0.6840 (m-80) REVERT: R 104 LYS cc_start: 0.9211 (tptm) cc_final: 0.8709 (mppt) REVERT: R 110 GLN cc_start: 0.8812 (tp40) cc_final: 0.8425 (tt0) REVERT: R 113 ASP cc_start: 0.8685 (p0) cc_final: 0.8362 (p0) REVERT: R 131 LYS cc_start: 0.9133 (mtpp) cc_final: 0.8761 (tmtt) REVERT: R 134 MET cc_start: 0.8424 (OUTLIER) cc_final: 0.7900 (mtm) REVERT: R 149 ASN cc_start: 0.9334 (m-40) cc_final: 0.9017 (m110) REVERT: R 156 ASN cc_start: 0.9384 (m110) cc_final: 0.8994 (m110) REVERT: R 180 LYS cc_start: 0.9447 (mtmt) cc_final: 0.8681 (ttpp) REVERT: R 183 GLN cc_start: 0.9045 (tp40) cc_final: 0.8602 (tp40) REVERT: R 190 MET cc_start: 0.8975 (ptm) cc_final: 0.8635 (ptm) REVERT: R 206 GLU cc_start: 0.8904 (tp30) cc_final: 0.8514 (tm-30) REVERT: R 208 TYR cc_start: 0.9173 (m-80) cc_final: 0.8624 (m-80) REVERT: S 104 LYS cc_start: 0.9008 (tptt) cc_final: 0.8695 (tppt) REVERT: S 111 LYS cc_start: 0.9351 (ttmt) cc_final: 0.9095 (tppp) REVERT: S 113 ASP cc_start: 0.8624 (p0) cc_final: 0.8207 (p0) REVERT: S 131 LYS cc_start: 0.8915 (mtpp) cc_final: 0.8537 (mttp) REVERT: S 156 ASN cc_start: 0.9065 (m110) cc_final: 0.8731 (m110) REVERT: S 170 ASP cc_start: 0.8880 (p0) cc_final: 0.8357 (p0) REVERT: S 178 LYS cc_start: 0.8661 (mtmt) cc_final: 0.8362 (mtmm) REVERT: S 180 LYS cc_start: 0.9354 (mtmt) cc_final: 0.8813 (pttp) REVERT: S 183 GLN cc_start: 0.8524 (tp40) cc_final: 0.7922 (tp40) REVERT: S 185 GLN cc_start: 0.8635 (mt0) cc_final: 0.7927 (mm110) REVERT: S 206 GLU cc_start: 0.8841 (tp30) cc_final: 0.8106 (tp30) REVERT: T 118 GLU cc_start: 0.8182 (OUTLIER) cc_final: 0.7836 (tp30) REVERT: T 142 GLU cc_start: 0.6715 (mm-30) cc_final: 0.6112 (tp30) REVERT: T 149 ASN cc_start: 0.9142 (m-40) cc_final: 0.8833 (m-40) REVERT: T 165 VAL cc_start: 0.8025 (t) cc_final: 0.7736 (p) REVERT: T 170 ASP cc_start: 0.7507 (p0) cc_final: 0.6389 (p0) REVERT: T 178 LYS cc_start: 0.7481 (mtmt) cc_final: 0.7071 (mttp) REVERT: T 180 LYS cc_start: 0.9052 (mtmt) cc_final: 0.8605 (pttp) REVERT: T 196 ASN cc_start: 0.8763 (OUTLIER) cc_final: 0.8157 (t0) REVERT: T 204 LYS cc_start: 0.8186 (tppp) cc_final: 0.7952 (tppp) REVERT: T 206 GLU cc_start: 0.8355 (tp30) cc_final: 0.7871 (tp30) REVERT: T 221 HIS cc_start: 0.8142 (OUTLIER) cc_final: 0.7694 (t-90) REVERT: U 131 LYS cc_start: 0.9102 (mttm) cc_final: 0.8366 (mtmm) REVERT: U 134 MET cc_start: 0.8293 (OUTLIER) cc_final: 0.7494 (mpp) REVERT: U 135 PHE cc_start: 0.8825 (t80) cc_final: 0.8588 (t80) REVERT: U 156 ASN cc_start: 0.9430 (m110) cc_final: 0.9115 (m110) REVERT: U 170 ASP cc_start: 0.8703 (p0) cc_final: 0.7847 (p0) REVERT: U 178 LYS cc_start: 0.8955 (mtmt) cc_final: 0.8421 (mttt) REVERT: U 180 LYS cc_start: 0.9508 (mtmt) cc_final: 0.8920 (ttpt) REVERT: U 183 GLN cc_start: 0.8677 (tp40) cc_final: 0.7588 (tp40) REVERT: U 190 MET cc_start: 0.9262 (tmm) cc_final: 0.8940 (tmm) REVERT: U 204 LYS cc_start: 0.8966 (tmtt) cc_final: 0.8667 (tptp) REVERT: U 206 GLU cc_start: 0.8998 (tp30) cc_final: 0.8381 (tp30) REVERT: V 104 LYS cc_start: 0.9412 (tptt) cc_final: 0.9172 (tptp) REVERT: V 125 LEU cc_start: 0.9231 (mt) cc_final: 0.9007 (mp) REVERT: V 142 GLU cc_start: 0.6514 (mm-30) cc_final: 0.6098 (tp30) REVERT: V 171 ASN cc_start: 0.9334 (p0) cc_final: 0.8969 (p0) REVERT: V 178 LYS cc_start: 0.9201 (mtmt) cc_final: 0.8864 (mttt) REVERT: V 180 LYS cc_start: 0.9396 (mtmt) cc_final: 0.9104 (ptmm) REVERT: V 201 LYS cc_start: 0.8602 (mmtt) cc_final: 0.8277 (mmpt) REVERT: V 204 LYS cc_start: 0.9046 (tmtt) cc_final: 0.8766 (tptp) REVERT: V 217 ASN cc_start: 0.8704 (m-40) cc_final: 0.8175 (m-40) REVERT: W 131 LYS cc_start: 0.9017 (OUTLIER) cc_final: 0.8328 (mtmt) REVERT: W 134 MET cc_start: 0.7914 (mtm) cc_final: 0.7088 (mtm) REVERT: W 145 TYR cc_start: 0.8474 (p90) cc_final: 0.8138 (p90) REVERT: W 156 ASN cc_start: 0.9274 (m-40) cc_final: 0.8812 (m110) REVERT: W 170 ASP cc_start: 0.8692 (p0) cc_final: 0.7546 (p0) REVERT: W 178 LYS cc_start: 0.8305 (mtmt) cc_final: 0.7633 (mttt) REVERT: W 180 LYS cc_start: 0.9455 (mtmt) cc_final: 0.8967 (ttpt) REVERT: W 201 LYS cc_start: 0.8805 (mmtt) cc_final: 0.8244 (mmmt) REVERT: W 204 LYS cc_start: 0.9059 (tmtt) cc_final: 0.8648 (tptp) REVERT: W 206 GLU cc_start: 0.8413 (tp30) cc_final: 0.7862 (tp30) REVERT: W 210 ASP cc_start: 0.8787 (p0) cc_final: 0.8335 (p0) REVERT: W 217 ASN cc_start: 0.8444 (m-40) cc_final: 0.8158 (m-40) REVERT: X 104 LYS cc_start: 0.9383 (tptt) cc_final: 0.9137 (tptp) REVERT: X 113 ASP cc_start: 0.8579 (OUTLIER) cc_final: 0.8197 (p0) REVERT: X 118 GLU cc_start: 0.8379 (tp30) cc_final: 0.7842 (tp30) REVERT: X 130 ASP cc_start: 0.8959 (OUTLIER) cc_final: 0.8536 (m-30) REVERT: X 132 TYR cc_start: 0.8294 (m-80) cc_final: 0.7770 (m-10) REVERT: X 134 MET cc_start: 0.8583 (mtm) cc_final: 0.8244 (mtm) REVERT: X 170 ASP cc_start: 0.8785 (p0) cc_final: 0.7431 (p0) REVERT: X 178 LYS cc_start: 0.8938 (mtmt) cc_final: 0.8464 (mttm) REVERT: X 180 LYS cc_start: 0.9243 (mtmt) cc_final: 0.8483 (pptt) REVERT: X 183 GLN cc_start: 0.9051 (tp40) cc_final: 0.8812 (tp40) REVERT: X 201 LYS cc_start: 0.8676 (mmtt) cc_final: 0.8436 (mmmt) REVERT: X 204 LYS cc_start: 0.9288 (tmtt) cc_final: 0.8974 (tptt) REVERT: X 206 GLU cc_start: 0.8814 (tp30) cc_final: 0.7964 (tm-30) REVERT: Y 104 LYS cc_start: 0.9377 (tptt) cc_final: 0.9048 (tptp) REVERT: Y 110 GLN cc_start: 0.8868 (tp40) cc_final: 0.8350 (tt0) REVERT: Y 131 LYS cc_start: 0.8634 (mtpp) cc_final: 0.8225 (mtpp) REVERT: Y 156 ASN cc_start: 0.9502 (m110) cc_final: 0.9245 (m110) REVERT: Y 170 ASP cc_start: 0.8060 (p0) cc_final: 0.7346 (p0) REVERT: Y 180 LYS cc_start: 0.9552 (mtmt) cc_final: 0.8781 (ttpt) REVERT: Y 183 GLN cc_start: 0.8769 (tp40) cc_final: 0.8211 (tp-100) REVERT: Y 187 GLU cc_start: 0.8056 (mt-10) cc_final: 0.7781 (tt0) REVERT: Y 190 MET cc_start: 0.9400 (ttp) cc_final: 0.8861 (ttm) REVERT: Y 196 ASN cc_start: 0.9415 (t0) cc_final: 0.8592 (t0) REVERT: Y 201 LYS cc_start: 0.8377 (mmpt) cc_final: 0.7908 (mmmt) REVERT: Y 206 GLU cc_start: 0.8940 (tp30) cc_final: 0.8550 (tp30) REVERT: Y 210 ASP cc_start: 0.8654 (p0) cc_final: 0.8265 (p0) REVERT: Z 104 LYS cc_start: 0.9591 (tptt) cc_final: 0.9316 (tppt) REVERT: Z 113 ASP cc_start: 0.8723 (p0) cc_final: 0.8218 (p0) REVERT: Z 131 LYS cc_start: 0.9126 (mtpp) cc_final: 0.8589 (tptt) REVERT: Z 132 TYR cc_start: 0.8956 (m-80) cc_final: 0.8213 (m-80) REVERT: Z 134 MET cc_start: 0.8476 (mtp) cc_final: 0.8078 (mtm) REVERT: Z 149 ASN cc_start: 0.9281 (m-40) cc_final: 0.8789 (m110) REVERT: Z 156 ASN cc_start: 0.9542 (m-40) cc_final: 0.9241 (m110) REVERT: Z 180 LYS cc_start: 0.9464 (mtmt) cc_final: 0.8772 (ttpt) REVERT: Z 181 LEU cc_start: 0.9556 (OUTLIER) cc_final: 0.9246 (tm) REVERT: Z 183 GLN cc_start: 0.9178 (tp40) cc_final: 0.8946 (tp40) REVERT: Z 196 ASN cc_start: 0.7709 (p0) cc_final: 0.7405 (p0) REVERT: Z 204 LYS cc_start: 0.9395 (tmtt) cc_final: 0.9089 (tptp) REVERT: Z 206 GLU cc_start: 0.8602 (tp30) cc_final: 0.7991 (tm-30) REVERT: Z 230 GLU cc_start: 0.3218 (tt0) cc_final: 0.2974 (tt0) outliers start: 740 outliers final: 492 residues processed: 3487 average time/residue: 1.0294 time to fit residues: 6146.5695 Evaluate side-chains 3374 residues out of total 9399 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 568 poor density : 2806 time to evaluate : 8.496 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AC residue 64 LEU Chi-restraints excluded: chain AC residue 137 GLN Chi-restraints excluded: chain AC residue 190 GLN Chi-restraints excluded: chain AC residue 229 THR Chi-restraints excluded: chain AC residue 259 SER Chi-restraints excluded: chain AD residue 41 LEU Chi-restraints excluded: chain AD residue 63 THR Chi-restraints excluded: chain AD residue 72 THR Chi-restraints excluded: chain AD residue 108 VAL Chi-restraints excluded: chain AD residue 130 GLU Chi-restraints excluded: chain AH residue 288 VAL Chi-restraints excluded: chain AH residue 317 ASN Chi-restraints excluded: chain AH residue 345 VAL Chi-restraints excluded: chain AK residue 46 ASP Chi-restraints excluded: chain AK residue 86 ASP Chi-restraints excluded: chain AK residue 91 LEU Chi-restraints excluded: chain AK residue 119 TYR Chi-restraints excluded: chain AK residue 120 SER Chi-restraints excluded: chain AK residue 156 THR Chi-restraints excluded: chain AK residue 188 VAL Chi-restraints excluded: chain Ad residue 58 VAL Chi-restraints excluded: chain Ad residue 63 THR Chi-restraints excluded: chain Ad residue 75 ASN Chi-restraints excluded: chain Ad residue 85 VAL Chi-restraints excluded: chain Ad residue 95 THR Chi-restraints excluded: chain Ad residue 108 VAL Chi-restraints excluded: chain Ad residue 117 VAL Chi-restraints excluded: chain Ad residue 127 SER Chi-restraints excluded: chain Ad residue 131 ILE Chi-restraints excluded: chain BC residue 100 VAL Chi-restraints excluded: chain BC residue 131 THR Chi-restraints excluded: chain BC residue 143 THR Chi-restraints excluded: chain BC residue 146 THR Chi-restraints excluded: chain BC residue 228 HIS Chi-restraints excluded: chain BC residue 229 THR Chi-restraints excluded: chain BC residue 258 ASN Chi-restraints excluded: chain BC residue 259 SER Chi-restraints excluded: chain BD residue 55 MET Chi-restraints excluded: chain BD residue 63 THR Chi-restraints excluded: chain BD residue 85 VAL Chi-restraints excluded: chain BD residue 88 SER Chi-restraints excluded: chain BD residue 95 THR Chi-restraints excluded: chain BD residue 115 VAL Chi-restraints excluded: chain BD residue 150 ASN Chi-restraints excluded: chain BD residue 151 SER Chi-restraints excluded: chain BD residue 153 VAL Chi-restraints excluded: chain BH residue 288 VAL Chi-restraints excluded: chain BH residue 298 VAL Chi-restraints excluded: chain BH residue 299 SER Chi-restraints excluded: chain BH residue 317 ASN Chi-restraints excluded: chain BH residue 319 THR Chi-restraints excluded: chain BH residue 340 MET Chi-restraints excluded: chain BH residue 343 SER Chi-restraints excluded: chain BH residue 348 VAL Chi-restraints excluded: chain BK residue 46 ASP Chi-restraints excluded: chain BK residue 58 THR Chi-restraints excluded: chain BK residue 76 ILE Chi-restraints excluded: chain BK residue 86 ASP Chi-restraints excluded: chain BK residue 95 SER Chi-restraints excluded: chain BK residue 119 TYR Chi-restraints excluded: chain BK residue 134 LEU Chi-restraints excluded: chain BK residue 163 LYS Chi-restraints excluded: chain BK residue 181 GLU Chi-restraints excluded: chain BK residue 183 THR Chi-restraints excluded: chain Bd residue 51 SER Chi-restraints excluded: chain Bd residue 63 THR Chi-restraints excluded: chain Bd residue 78 ASN Chi-restraints excluded: chain Bd residue 92 GLU Chi-restraints excluded: chain Bd residue 108 VAL Chi-restraints excluded: chain Bd residue 117 VAL Chi-restraints excluded: chain Bd residue 118 LEU Chi-restraints excluded: chain Bd residue 127 SER Chi-restraints excluded: chain Bd residue 151 SER Chi-restraints excluded: chain Bd residue 157 ARG Chi-restraints excluded: chain CC residue 127 ILE Chi-restraints excluded: chain CC residue 180 THR Chi-restraints excluded: chain CC residue 190 GLN Chi-restraints excluded: chain CC residue 210 ILE Chi-restraints excluded: chain CC residue 234 THR Chi-restraints excluded: chain CC residue 258 ASN Chi-restraints excluded: chain CD residue 31 ASN Chi-restraints excluded: chain CD residue 51 SER Chi-restraints excluded: chain CD residue 61 VAL Chi-restraints excluded: chain CD residue 78 ASN Chi-restraints excluded: chain CD residue 84 SER Chi-restraints excluded: chain CD residue 85 VAL Chi-restraints excluded: chain CD residue 95 THR Chi-restraints excluded: chain CD residue 100 LYS Chi-restraints excluded: chain CD residue 115 VAL Chi-restraints excluded: chain CD residue 117 VAL Chi-restraints excluded: chain CD residue 123 THR Chi-restraints excluded: chain CD residue 127 SER Chi-restraints excluded: chain CD residue 151 SER Chi-restraints excluded: chain CD residue 153 VAL Chi-restraints excluded: chain CH residue 288 VAL Chi-restraints excluded: chain CH residue 293 SER Chi-restraints excluded: chain CH residue 297 VAL Chi-restraints excluded: chain CH residue 314 VAL Chi-restraints excluded: chain CH residue 316 THR Chi-restraints excluded: chain CH residue 318 LEU Chi-restraints excluded: chain CH residue 319 THR Chi-restraints excluded: chain CH residue 353 LYS Chi-restraints excluded: chain CH residue 359 VAL Chi-restraints excluded: chain CK residue 43 CYS Chi-restraints excluded: chain CK residue 46 ASP Chi-restraints excluded: chain CK residue 81 SER Chi-restraints excluded: chain CK residue 86 ASP Chi-restraints excluded: chain CK residue 101 GLU Chi-restraints excluded: chain CK residue 117 THR Chi-restraints excluded: chain CK residue 183 THR Chi-restraints excluded: chain CK residue 188 VAL Chi-restraints excluded: chain Cd residue 58 VAL Chi-restraints excluded: chain Cd residue 63 THR Chi-restraints excluded: chain Cd residue 85 VAL Chi-restraints excluded: chain Cd residue 128 LEU Chi-restraints excluded: chain Cd residue 153 VAL Chi-restraints excluded: chain DC residue 128 SER Chi-restraints excluded: chain DC residue 143 THR Chi-restraints excluded: chain DC residue 180 THR Chi-restraints excluded: chain DC residue 231 LEU Chi-restraints excluded: chain DC residue 239 GLU Chi-restraints excluded: chain DC residue 257 VAL Chi-restraints excluded: chain DC residue 258 ASN Chi-restraints excluded: chain DD residue 30 ILE Chi-restraints excluded: chain DD residue 31 ASN Chi-restraints excluded: chain DD residue 54 GLU Chi-restraints excluded: chain DD residue 62 ILE Chi-restraints excluded: chain DD residue 85 VAL Chi-restraints excluded: chain DD residue 95 THR Chi-restraints excluded: chain DD residue 108 VAL Chi-restraints excluded: chain DD residue 115 VAL Chi-restraints excluded: chain DD residue 154 VAL Chi-restraints excluded: chain DH residue 286 GLU Chi-restraints excluded: chain DH residue 307 LEU Chi-restraints excluded: chain DH residue 314 VAL Chi-restraints excluded: chain DH residue 317 ASN Chi-restraints excluded: chain DH residue 318 LEU Chi-restraints excluded: chain DH residue 335 THR Chi-restraints excluded: chain DH residue 340 MET Chi-restraints excluded: chain DH residue 355 MET Chi-restraints excluded: chain DH residue 357 LEU Chi-restraints excluded: chain DH residue 359 VAL Chi-restraints excluded: chain DK residue 46 ASP Chi-restraints excluded: chain DK residue 55 LYS Chi-restraints excluded: chain DK residue 60 LEU Chi-restraints excluded: chain DK residue 111 LYS Chi-restraints excluded: chain DK residue 115 THR Chi-restraints excluded: chain DK residue 119 TYR Chi-restraints excluded: chain DK residue 144 LEU Chi-restraints excluded: chain DK residue 161 SER Chi-restraints excluded: chain DK residue 183 THR Chi-restraints excluded: chain DK residue 188 VAL Chi-restraints excluded: chain Dd residue 53 LEU Chi-restraints excluded: chain Dd residue 75 ASN Chi-restraints excluded: chain Dd residue 93 GLU Chi-restraints excluded: chain Dd residue 117 VAL Chi-restraints excluded: chain Dd residue 131 ILE Chi-restraints excluded: chain EC residue 72 LEU Chi-restraints excluded: chain EC residue 97 ASN Chi-restraints excluded: chain EC residue 105 ILE Chi-restraints excluded: chain EC residue 156 VAL Chi-restraints excluded: chain EC residue 178 ILE Chi-restraints excluded: chain EC residue 189 ASP Chi-restraints excluded: chain EC residue 209 MET Chi-restraints excluded: chain EC residue 231 LEU Chi-restraints excluded: chain EC residue 238 SER Chi-restraints excluded: chain EC residue 258 ASN Chi-restraints excluded: chain ED residue 61 VAL Chi-restraints excluded: chain ED residue 63 THR Chi-restraints excluded: chain ED residue 66 SER Chi-restraints excluded: chain ED residue 72 THR Chi-restraints excluded: chain ED residue 94 LEU Chi-restraints excluded: chain ED residue 95 THR Chi-restraints excluded: chain ED residue 108 VAL Chi-restraints excluded: chain ED residue 121 ILE Chi-restraints excluded: chain ED residue 123 THR Chi-restraints excluded: chain ED residue 153 VAL Chi-restraints excluded: chain EH residue 297 VAL Chi-restraints excluded: chain EH residue 307 LEU Chi-restraints excluded: chain EH residue 316 THR Chi-restraints excluded: chain EH residue 343 SER Chi-restraints excluded: chain EK residue 46 ASP Chi-restraints excluded: chain EK residue 70 VAL Chi-restraints excluded: chain EK residue 86 ASP Chi-restraints excluded: chain EK residue 97 SER Chi-restraints excluded: chain EK residue 119 TYR Chi-restraints excluded: chain EK residue 183 THR Chi-restraints excluded: chain EK residue 188 VAL Chi-restraints excluded: chain Ed residue 38 THR Chi-restraints excluded: chain Ed residue 59 GLU Chi-restraints excluded: chain Ed residue 75 ASN Chi-restraints excluded: chain Ed residue 153 VAL Chi-restraints excluded: chain FC residue 64 LEU Chi-restraints excluded: chain FC residue 81 GLU Chi-restraints excluded: chain FC residue 97 ASN Chi-restraints excluded: chain FC residue 134 VAL Chi-restraints excluded: chain FC residue 143 THR Chi-restraints excluded: chain FC residue 173 LYS Chi-restraints excluded: chain FC residue 178 ILE Chi-restraints excluded: chain FC residue 180 THR Chi-restraints excluded: chain FC residue 233 VAL Chi-restraints excluded: chain FD residue 31 ASN Chi-restraints excluded: chain FD residue 54 GLU Chi-restraints excluded: chain FD residue 58 VAL Chi-restraints excluded: chain FD residue 63 THR Chi-restraints excluded: chain FD residue 69 ASN Chi-restraints excluded: chain FD residue 86 ASP Chi-restraints excluded: chain FD residue 95 THR Chi-restraints excluded: chain FD residue 108 VAL Chi-restraints excluded: chain FD residue 127 SER Chi-restraints excluded: chain FD residue 154 VAL Chi-restraints excluded: chain FH residue 317 ASN Chi-restraints excluded: chain FH residue 328 SER Chi-restraints excluded: chain FH residue 340 MET Chi-restraints excluded: chain FK residue 43 CYS Chi-restraints excluded: chain FK residue 46 ASP Chi-restraints excluded: chain FK residue 49 CYS Chi-restraints excluded: chain FK residue 70 VAL Chi-restraints excluded: chain FK residue 76 ILE Chi-restraints excluded: chain FK residue 81 SER Chi-restraints excluded: chain FK residue 86 ASP Chi-restraints excluded: chain FK residue 95 SER Chi-restraints excluded: chain FK residue 119 TYR Chi-restraints excluded: chain FK residue 175 SER Chi-restraints excluded: chain FK residue 180 VAL Chi-restraints excluded: chain FK residue 188 VAL Chi-restraints excluded: chain Fd residue 38 THR Chi-restraints excluded: chain Fd residue 63 THR Chi-restraints excluded: chain Fd residue 70 THR Chi-restraints excluded: chain Fd residue 109 LEU Chi-restraints excluded: chain Fd residue 123 THR Chi-restraints excluded: chain Fd residue 157 ARG Chi-restraints excluded: chain GC residue 97 ASN Chi-restraints excluded: chain GC residue 99 LEU Chi-restraints excluded: chain GC residue 109 VAL Chi-restraints excluded: chain GC residue 116 THR Chi-restraints excluded: chain GC residue 117 LEU Chi-restraints excluded: chain GC residue 131 THR Chi-restraints excluded: chain GC residue 134 VAL Chi-restraints excluded: chain GC residue 173 LYS Chi-restraints excluded: chain GC residue 180 THR Chi-restraints excluded: chain GC residue 189 ASP Chi-restraints excluded: chain GC residue 234 THR Chi-restraints excluded: chain GC residue 239 GLU Chi-restraints excluded: chain GC residue 256 ASN Chi-restraints excluded: chain GC residue 266 VAL Chi-restraints excluded: chain GD residue 31 ASN Chi-restraints excluded: chain GD residue 53 LEU Chi-restraints excluded: chain GD residue 61 VAL Chi-restraints excluded: chain GD residue 86 ASP Chi-restraints excluded: chain GD residue 95 THR Chi-restraints excluded: chain GD residue 117 VAL Chi-restraints excluded: chain GD residue 142 LYS Chi-restraints excluded: chain GH residue 297 VAL Chi-restraints excluded: chain GH residue 315 ARG Chi-restraints excluded: chain GH residue 328 SER Chi-restraints excluded: chain GH residue 354 VAL Chi-restraints excluded: chain GK residue 46 ASP Chi-restraints excluded: chain GK residue 53 ILE Chi-restraints excluded: chain GK residue 75 LEU Chi-restraints excluded: chain GK residue 92 ASN Chi-restraints excluded: chain GK residue 95 SER Chi-restraints excluded: chain GK residue 116 VAL Chi-restraints excluded: chain GK residue 117 THR Chi-restraints excluded: chain GK residue 122 LYS Chi-restraints excluded: chain GK residue 183 THR Chi-restraints excluded: chain Gd residue 36 ASP Chi-restraints excluded: chain Gd residue 75 ASN Chi-restraints excluded: chain Gd residue 82 ARG Chi-restraints excluded: chain Gd residue 85 VAL Chi-restraints excluded: chain Gd residue 117 VAL Chi-restraints excluded: chain Gd residue 121 ILE Chi-restraints excluded: chain HC residue 79 ILE Chi-restraints excluded: chain HC residue 180 THR Chi-restraints excluded: chain HC residue 188 ILE Chi-restraints excluded: chain HC residue 211 LEU Chi-restraints excluded: chain HC residue 240 ILE Chi-restraints excluded: chain HC residue 250 THR Chi-restraints excluded: chain HC residue 257 VAL Chi-restraints excluded: chain HC residue 258 ASN Chi-restraints excluded: chain HC residue 266 VAL Chi-restraints excluded: chain HD residue 61 VAL Chi-restraints excluded: chain HD residue 69 ASN Chi-restraints excluded: chain HD residue 85 VAL Chi-restraints excluded: chain HD residue 86 ASP Chi-restraints excluded: chain HD residue 95 THR Chi-restraints excluded: chain HD residue 108 VAL Chi-restraints excluded: chain HD residue 115 VAL Chi-restraints excluded: chain HD residue 146 HIS Chi-restraints excluded: chain HH residue 297 VAL Chi-restraints excluded: chain HH residue 317 ASN Chi-restraints excluded: chain HH residue 359 VAL Chi-restraints excluded: chain HK residue 46 ASP Chi-restraints excluded: chain HK residue 67 VAL Chi-restraints excluded: chain HK residue 95 SER Chi-restraints excluded: chain HK residue 116 VAL Chi-restraints excluded: chain HK residue 168 TYR Chi-restraints excluded: chain HK residue 183 THR Chi-restraints excluded: chain HK residue 188 VAL Chi-restraints excluded: chain Hd residue 60 LYS Chi-restraints excluded: chain Hd residue 85 VAL Chi-restraints excluded: chain Hd residue 117 VAL Chi-restraints excluded: chain Hd residue 123 THR Chi-restraints excluded: chain Hd residue 144 SER Chi-restraints excluded: chain Hd residue 153 VAL Chi-restraints excluded: chain IC residue 136 LYS Chi-restraints excluded: chain IC residue 153 MET Chi-restraints excluded: chain IC residue 226 VAL Chi-restraints excluded: chain IC residue 231 LEU Chi-restraints excluded: chain IC residue 234 THR Chi-restraints excluded: chain IC residue 258 ASN Chi-restraints excluded: chain ID residue 30 ILE Chi-restraints excluded: chain ID residue 61 VAL Chi-restraints excluded: chain ID residue 63 THR Chi-restraints excluded: chain ID residue 69 ASN Chi-restraints excluded: chain ID residue 78 ASN Chi-restraints excluded: chain ID residue 108 VAL Chi-restraints excluded: chain ID residue 115 VAL Chi-restraints excluded: chain ID residue 146 HIS Chi-restraints excluded: chain ID residue 154 VAL Chi-restraints excluded: chain IH residue 281 LEU Chi-restraints excluded: chain IH residue 288 VAL Chi-restraints excluded: chain IH residue 297 VAL Chi-restraints excluded: chain IH residue 309 ASN Chi-restraints excluded: chain IH residue 311 LYS Chi-restraints excluded: chain IH residue 316 THR Chi-restraints excluded: chain IH residue 318 LEU Chi-restraints excluded: chain IH residue 349 SER Chi-restraints excluded: chain IH residue 359 VAL Chi-restraints excluded: chain IK residue 46 ASP Chi-restraints excluded: chain IK residue 70 VAL Chi-restraints excluded: chain IK residue 76 ILE Chi-restraints excluded: chain IK residue 117 THR Chi-restraints excluded: chain IK residue 119 TYR Chi-restraints excluded: chain IK residue 124 VAL Chi-restraints excluded: chain IK residue 153 ILE Chi-restraints excluded: chain IK residue 159 LEU Chi-restraints excluded: chain IK residue 183 THR Chi-restraints excluded: chain Id residue 63 THR Chi-restraints excluded: chain Id residue 82 ARG Chi-restraints excluded: chain Id residue 127 SER Chi-restraints excluded: chain Id residue 153 VAL Chi-restraints excluded: chain JC residue 65 SER Chi-restraints excluded: chain JC residue 116 THR Chi-restraints excluded: chain JC residue 127 ILE Chi-restraints excluded: chain JC residue 143 THR Chi-restraints excluded: chain JC residue 156 VAL Chi-restraints excluded: chain JC residue 173 LYS Chi-restraints excluded: chain JC residue 175 ILE Chi-restraints excluded: chain JC residue 181 GLU Chi-restraints excluded: chain JC residue 189 ASP Chi-restraints excluded: chain JC residue 190 GLN Chi-restraints excluded: chain JC residue 221 VAL Chi-restraints excluded: chain JC residue 228 HIS Chi-restraints excluded: chain JC residue 258 ASN Chi-restraints excluded: chain JD residue 63 THR Chi-restraints excluded: chain JD residue 86 ASP Chi-restraints excluded: chain JD residue 100 LYS Chi-restraints excluded: chain JD residue 108 VAL Chi-restraints excluded: chain JD residue 115 VAL Chi-restraints excluded: chain JD residue 123 THR Chi-restraints excluded: chain JD residue 144 SER Chi-restraints excluded: chain JD residue 153 VAL Chi-restraints excluded: chain JH residue 279 ASP Chi-restraints excluded: chain JH residue 288 VAL Chi-restraints excluded: chain JH residue 297 VAL Chi-restraints excluded: chain JH residue 314 VAL Chi-restraints excluded: chain JH residue 317 ASN Chi-restraints excluded: chain JH residue 318 LEU Chi-restraints excluded: chain JH residue 343 SER Chi-restraints excluded: chain JH residue 349 SER Chi-restraints excluded: chain JH residue 353 LYS Chi-restraints excluded: chain JK residue 43 CYS Chi-restraints excluded: chain JK residue 46 ASP Chi-restraints excluded: chain JK residue 111 LYS Chi-restraints excluded: chain JK residue 117 THR Chi-restraints excluded: chain JK residue 119 TYR Chi-restraints excluded: chain JK residue 120 SER Chi-restraints excluded: chain JK residue 122 LYS Chi-restraints excluded: chain JK residue 181 GLU Chi-restraints excluded: chain JK residue 183 THR Chi-restraints excluded: chain Jd residue 117 VAL Chi-restraints excluded: chain Jd residue 154 VAL Chi-restraints excluded: chain Jd residue 161 ILE Chi-restraints excluded: chain KC residue 65 SER Chi-restraints excluded: chain KC residue 126 ARG Chi-restraints excluded: chain KC residue 139 HIS Chi-restraints excluded: chain KC residue 143 THR Chi-restraints excluded: chain KC residue 175 ILE Chi-restraints excluded: chain KC residue 190 GLN Chi-restraints excluded: chain KC residue 228 HIS Chi-restraints excluded: chain KC residue 246 VAL Chi-restraints excluded: chain KC residue 256 ASN Chi-restraints excluded: chain KC residue 258 ASN Chi-restraints excluded: chain KC residue 266 VAL Chi-restraints excluded: chain KD residue 39 ILE Chi-restraints excluded: chain KD residue 46 VAL Chi-restraints excluded: chain KD residue 63 THR Chi-restraints excluded: chain KD residue 85 VAL Chi-restraints excluded: chain KD residue 115 VAL Chi-restraints excluded: chain KD residue 119 ILE Chi-restraints excluded: chain KD residue 132 LEU Chi-restraints excluded: chain KD residue 153 VAL Chi-restraints excluded: chain KH residue 309 ASN Chi-restraints excluded: chain KH residue 314 VAL Chi-restraints excluded: chain KH residue 319 THR Chi-restraints excluded: chain KH residue 345 VAL Chi-restraints excluded: chain KK residue 46 ASP Chi-restraints excluded: chain KK residue 70 VAL Chi-restraints excluded: chain KK residue 86 ASP Chi-restraints excluded: chain KK residue 117 THR Chi-restraints excluded: chain KK residue 151 SER Chi-restraints excluded: chain KK residue 182 ILE Chi-restraints excluded: chain KK residue 183 THR Chi-restraints excluded: chain Kd residue 75 ASN Chi-restraints excluded: chain Kd residue 85 VAL Chi-restraints excluded: chain Kd residue 126 GLU Chi-restraints excluded: chain Kd residue 144 SER Chi-restraints excluded: chain Kd residue 161 ILE Chi-restraints excluded: chain LC residue 62 THR Chi-restraints excluded: chain LC residue 114 ARG Chi-restraints excluded: chain LC residue 116 THR Chi-restraints excluded: chain LC residue 180 THR Chi-restraints excluded: chain LC residue 229 THR Chi-restraints excluded: chain LC residue 258 ASN Chi-restraints excluded: chain LD residue 30 ILE Chi-restraints excluded: chain LD residue 46 VAL Chi-restraints excluded: chain LD residue 61 VAL Chi-restraints excluded: chain LD residue 63 THR Chi-restraints excluded: chain LD residue 85 VAL Chi-restraints excluded: chain LD residue 108 VAL Chi-restraints excluded: chain LD residue 115 VAL Chi-restraints excluded: chain LD residue 123 THR Chi-restraints excluded: chain LD residue 127 SER Chi-restraints excluded: chain LH residue 288 VAL Chi-restraints excluded: chain LH residue 297 VAL Chi-restraints excluded: chain LH residue 317 ASN Chi-restraints excluded: chain LH residue 322 SER Chi-restraints excluded: chain LH residue 340 MET Chi-restraints excluded: chain LH residue 342 LYS Chi-restraints excluded: chain LK residue 46 ASP Chi-restraints excluded: chain LK residue 67 VAL Chi-restraints excluded: chain LK residue 70 VAL Chi-restraints excluded: chain LK residue 86 ASP Chi-restraints excluded: chain LK residue 147 GLN Chi-restraints excluded: chain LK residue 159 LEU Chi-restraints excluded: chain LK residue 168 TYR Chi-restraints excluded: chain LK residue 183 THR Chi-restraints excluded: chain LK residue 188 VAL Chi-restraints excluded: chain Ld residue 63 THR Chi-restraints excluded: chain Ld residue 70 THR Chi-restraints excluded: chain Ld residue 75 ASN Chi-restraints excluded: chain Ld residue 154 VAL Chi-restraints excluded: chain MC residue 99 LEU Chi-restraints excluded: chain MC residue 134 VAL Chi-restraints excluded: chain MC residue 143 THR Chi-restraints excluded: chain MC residue 177 CYS Chi-restraints excluded: chain MC residue 209 MET Chi-restraints excluded: chain MC residue 228 HIS Chi-restraints excluded: chain MC residue 231 LEU Chi-restraints excluded: chain MC residue 246 VAL Chi-restraints excluded: chain MC residue 258 ASN Chi-restraints excluded: chain MD residue 30 ILE Chi-restraints excluded: chain MD residue 63 THR Chi-restraints excluded: chain MD residue 67 LYS Chi-restraints excluded: chain MD residue 68 ASP Chi-restraints excluded: chain MD residue 69 ASN Chi-restraints excluded: chain MD residue 72 THR Chi-restraints excluded: chain MD residue 85 VAL Chi-restraints excluded: chain MD residue 86 ASP Chi-restraints excluded: chain MD residue 95 THR Chi-restraints excluded: chain MD residue 108 VAL Chi-restraints excluded: chain MD residue 115 VAL Chi-restraints excluded: chain MD residue 117 VAL Chi-restraints excluded: chain MD residue 126 GLU Chi-restraints excluded: chain MD residue 146 HIS Chi-restraints excluded: chain MD residue 150 ASN Chi-restraints excluded: chain MH residue 288 VAL Chi-restraints excluded: chain MH residue 293 SER Chi-restraints excluded: chain MH residue 297 VAL Chi-restraints excluded: chain MH residue 307 LEU Chi-restraints excluded: chain MH residue 317 ASN Chi-restraints excluded: chain MH residue 322 SER Chi-restraints excluded: chain MH residue 328 SER Chi-restraints excluded: chain MK residue 46 ASP Chi-restraints excluded: chain MK residue 50 ASP Chi-restraints excluded: chain MK residue 92 ASN Chi-restraints excluded: chain MK residue 95 SER Chi-restraints excluded: chain MK residue 119 TYR Chi-restraints excluded: chain MK residue 120 SER Chi-restraints excluded: chain MK residue 132 LEU Chi-restraints excluded: chain MK residue 142 GLU Chi-restraints excluded: chain MK residue 183 THR Chi-restraints excluded: chain MK residue 188 VAL Chi-restraints excluded: chain Md residue 38 THR Chi-restraints excluded: chain Md residue 75 ASN Chi-restraints excluded: chain Md residue 82 ARG Chi-restraints excluded: chain Md residue 126 GLU Chi-restraints excluded: chain Md residue 138 GLN Chi-restraints excluded: chain Md residue 157 ARG Chi-restraints excluded: chain N residue 130 ASP Chi-restraints excluded: chain N residue 134 MET Chi-restraints excluded: chain N residue 140 LEU Chi-restraints excluded: chain N residue 151 VAL Chi-restraints excluded: chain O residue 115 GLN Chi-restraints excluded: chain O residue 139 ARG Chi-restraints excluded: chain O residue 143 ILE Chi-restraints excluded: chain O residue 150 ASN Chi-restraints excluded: chain O residue 155 LEU Chi-restraints excluded: chain P residue 119 TYR Chi-restraints excluded: chain P residue 134 MET Chi-restraints excluded: chain P residue 136 SER Chi-restraints excluded: chain P residue 143 ILE Chi-restraints excluded: chain P residue 165 VAL Chi-restraints excluded: chain P residue 211 LYS Chi-restraints excluded: chain Q residue 143 ILE Chi-restraints excluded: chain Q residue 211 LYS Chi-restraints excluded: chain R residue 124 THR Chi-restraints excluded: chain R residue 130 ASP Chi-restraints excluded: chain R residue 134 MET Chi-restraints excluded: chain R residue 139 ARG Chi-restraints excluded: chain R residue 143 ILE Chi-restraints excluded: chain R residue 182 SER Chi-restraints excluded: chain S residue 151 VAL Chi-restraints excluded: chain S residue 162 THR Chi-restraints excluded: chain S residue 165 VAL Chi-restraints excluded: chain T residue 118 GLU Chi-restraints excluded: chain T residue 172 VAL Chi-restraints excluded: chain T residue 189 MET Chi-restraints excluded: chain T residue 196 ASN Chi-restraints excluded: chain T residue 221 HIS Chi-restraints excluded: chain U residue 100 ASP Chi-restraints excluded: chain U residue 134 MET Chi-restraints excluded: chain U residue 143 ILE Chi-restraints excluded: chain U residue 169 THR Chi-restraints excluded: chain U residue 216 ASP Chi-restraints excluded: chain V residue 111 LYS Chi-restraints excluded: chain V residue 143 ILE Chi-restraints excluded: chain V residue 162 THR Chi-restraints excluded: chain V residue 169 THR Chi-restraints excluded: chain V residue 211 LYS Chi-restraints excluded: chain W residue 130 ASP Chi-restraints excluded: chain W residue 131 LYS Chi-restraints excluded: chain W residue 143 ILE Chi-restraints excluded: chain W residue 155 LEU Chi-restraints excluded: chain W residue 172 VAL Chi-restraints excluded: chain X residue 108 ASP Chi-restraints excluded: chain X residue 113 ASP Chi-restraints excluded: chain X residue 114 ILE Chi-restraints excluded: chain X residue 119 TYR Chi-restraints excluded: chain X residue 130 ASP Chi-restraints excluded: chain X residue 143 ILE Chi-restraints excluded: chain X residue 225 GLN Chi-restraints excluded: chain Y residue 126 ILE Chi-restraints excluded: chain Y residue 130 ASP Chi-restraints excluded: chain Y residue 151 VAL Chi-restraints excluded: chain Y residue 155 LEU Chi-restraints excluded: chain Y residue 165 VAL Chi-restraints excluded: chain Y residue 226 ASN Chi-restraints excluded: chain Z residue 119 TYR Chi-restraints excluded: chain Z residue 130 ASP Chi-restraints excluded: chain Z residue 139 ARG Chi-restraints excluded: chain Z residue 143 ILE Chi-restraints excluded: chain Z residue 162 THR Chi-restraints excluded: chain Z residue 165 VAL Chi-restraints excluded: chain Z residue 172 VAL Chi-restraints excluded: chain Z residue 181 LEU Chi-restraints excluded: chain Z residue 203 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1801 random chunks: chunk 1618 optimal weight: 8.9990 chunk 1231 optimal weight: 1.9990 chunk 850 optimal weight: 0.2980 chunk 181 optimal weight: 10.0000 chunk 781 optimal weight: 10.0000 chunk 1100 optimal weight: 9.9990 chunk 1644 optimal weight: 1.9990 chunk 1740 optimal weight: 2.9990 chunk 859 optimal weight: 0.9990 chunk 1558 optimal weight: 0.9990 chunk 469 optimal weight: 20.0000 overall best weight: 1.2588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** AC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BC 256 ASN BK 147 GLN Bd 32 ASN CK 100 ASN Cd 138 GLN ** DC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** EH 351 HIS EH 356 GLN FC 190 GLN FH 356 GLN ** HH 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** IC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** IC 149 GLN JD 69 ASN ** Jd 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** KH 341 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** LC 86 GLN ** LC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** LD 146 HIS Md 138 GLN Md 152 GLN ** N 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 196 ASN ** Q 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 112 GLN ** S 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 226 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 177 HIS ** T 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 226 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 183 GLN ** Y 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 141 ASN Y 156 ASN Y 177 HIS Z 177 HIS ** Z 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 226 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7300 moved from start: 0.2610 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.083 126538 Z= 0.215 Angle : 0.681 13.300 173154 Z= 0.334 Chirality : 0.040 0.247 21355 Planarity : 0.004 0.051 22853 Dihedral : 6.358 84.625 19987 Min Nonbonded Distance : 2.047 Molprobity Statistics. All-atom Clashscore : 14.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.04 % Favored : 94.96 % Rotamer: Outliers : 7.92 % Allowed : 27.35 % Favored : 64.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.50 (0.08), residues: 10816 helix: 0.94 (0.08), residues: 3822 sheet: -0.39 (0.11), residues: 2223 loop : -1.33 (0.09), residues: 4771 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP T 233 HIS 0.007 0.001 HISLD 146 PHE 0.023 0.001 PHEAD 106 TYR 0.030 0.002 TYRCK 123 ARG 0.008 0.000 ARGLD 157 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21632 Ramachandran restraints generated. 10816 Oldfield, 0 Emsley, 10816 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21632 Ramachandran restraints generated. 10816 Oldfield, 0 Emsley, 10816 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3718 residues out of total 9399 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 744 poor density : 2974 time to evaluate : 8.565 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: AC 77 LYS cc_start: 0.9435 (tttt) cc_final: 0.8843 (tttp) REVERT: AC 81 GLU cc_start: 0.8974 (mt-10) cc_final: 0.8699 (mm-30) REVERT: AC 123 GLN cc_start: 0.8932 (mt0) cc_final: 0.8608 (mm-40) REVERT: AC 126 ARG cc_start: 0.8664 (OUTLIER) cc_final: 0.8407 (ttt-90) REVERT: AC 147 TRP cc_start: 0.9409 (p-90) cc_final: 0.9116 (p-90) REVERT: AC 149 GLN cc_start: 0.8535 (mt0) cc_final: 0.8103 (mp10) REVERT: AC 185 LYS cc_start: 0.9327 (mtmm) cc_final: 0.8808 (mttp) REVERT: AC 190 GLN cc_start: 0.9054 (OUTLIER) cc_final: 0.8549 (tm-30) REVERT: AD 54 GLU cc_start: 0.8865 (mt-10) cc_final: 0.8422 (mp0) REVERT: AD 55 MET cc_start: 0.8208 (ttp) cc_final: 0.7693 (ttp) REVERT: AD 59 GLU cc_start: 0.7325 (pm20) cc_final: 0.7064 (pm20) REVERT: AD 109 LEU cc_start: 0.9000 (tp) cc_final: 0.8670 (tt) REVERT: AD 126 GLU cc_start: 0.8543 (tp30) cc_final: 0.8230 (tp30) REVERT: AD 130 GLU cc_start: 0.8459 (OUTLIER) cc_final: 0.8205 (mp0) REVERT: AD 136 ASP cc_start: 0.8962 (t0) cc_final: 0.8679 (t0) REVERT: AD 152 GLN cc_start: 0.9103 (mt0) cc_final: 0.8874 (pp30) REVERT: AH 278 ASN cc_start: 0.8604 (t0) cc_final: 0.7998 (t0) REVERT: AH 282 LEU cc_start: 0.8827 (mt) cc_final: 0.8500 (mt) REVERT: AH 315 ARG cc_start: 0.9265 (ttt90) cc_final: 0.9045 (ttt-90) REVERT: AH 329 MET cc_start: 0.8547 (mtt) cc_final: 0.8317 (mtt) REVERT: AH 353 LYS cc_start: 0.9203 (tptp) cc_final: 0.8748 (tppp) REVERT: AH 355 MET cc_start: 0.8781 (mtp) cc_final: 0.8496 (mtp) REVERT: AH 360 GLU cc_start: 0.8475 (mp0) cc_final: 0.8210 (mp0) REVERT: AK 55 LYS cc_start: 0.9093 (ttmm) cc_final: 0.8666 (tttp) REVERT: AK 59 ASP cc_start: 0.8914 (m-30) cc_final: 0.8569 (m-30) REVERT: AK 66 LYS cc_start: 0.8796 (ttmm) cc_final: 0.8452 (ttmm) REVERT: AK 91 LEU cc_start: 0.8568 (OUTLIER) cc_final: 0.8111 (tp) REVERT: AK 101 GLU cc_start: 0.8441 (OUTLIER) cc_final: 0.8091 (pm20) REVERT: AK 107 LYS cc_start: 0.9334 (mttp) cc_final: 0.8963 (mttp) REVERT: AK 122 LYS cc_start: 0.9401 (mttp) cc_final: 0.8634 (tptp) REVERT: AK 156 THR cc_start: 0.8077 (OUTLIER) cc_final: 0.7863 (t) REVERT: AK 168 TYR cc_start: 0.8396 (t80) cc_final: 0.7969 (t80) REVERT: Ad 54 GLU cc_start: 0.8406 (pp20) cc_final: 0.7944 (pp20) REVERT: Ad 79 LEU cc_start: 0.9602 (tp) cc_final: 0.9385 (tp) REVERT: Ad 93 GLU cc_start: 0.8890 (mm-30) cc_final: 0.8245 (tp30) REVERT: Ad 136 ASP cc_start: 0.9401 (t70) cc_final: 0.8871 (t70) REVERT: BC 77 LYS cc_start: 0.9403 (tttt) cc_final: 0.8548 (tttp) REVERT: BC 81 GLU cc_start: 0.8664 (mt-10) cc_final: 0.8201 (mp0) REVERT: BC 86 GLN cc_start: 0.9061 (mm-40) cc_final: 0.8723 (mm-40) REVERT: BC 150 TYR cc_start: 0.9201 (m-80) cc_final: 0.8595 (m-10) REVERT: BC 155 TYR cc_start: 0.8916 (t80) cc_final: 0.8622 (t80) REVERT: BC 182 ARG cc_start: 0.8680 (ttm110) cc_final: 0.7823 (ttm110) REVERT: BC 190 GLN cc_start: 0.9278 (tt0) cc_final: 0.8841 (tp40) REVERT: BC 199 ILE cc_start: 0.9384 (OUTLIER) cc_final: 0.9144 (mt) REVERT: BC 258 ASN cc_start: 0.8355 (OUTLIER) cc_final: 0.7495 (p0) REVERT: BD 35 ASP cc_start: 0.8282 (t0) cc_final: 0.7908 (t70) REVERT: BD 43 GLU cc_start: 0.9128 (OUTLIER) cc_final: 0.8496 (mt-10) REVERT: BD 55 MET cc_start: 0.9049 (OUTLIER) cc_final: 0.8792 (ttt) REVERT: BD 79 LEU cc_start: 0.9387 (mt) cc_final: 0.9014 (mt) REVERT: BD 93 GLU cc_start: 0.7888 (tm-30) cc_final: 0.7342 (tm-30) REVERT: BD 97 ARG cc_start: 0.8175 (mmm-85) cc_final: 0.7678 (mmm-85) REVERT: BD 103 HIS cc_start: 0.9001 (m-70) cc_final: 0.8709 (m90) REVERT: BD 128 LEU cc_start: 0.9361 (pt) cc_final: 0.9058 (pt) REVERT: BH 278 ASN cc_start: 0.8435 (t0) cc_final: 0.7996 (t0) REVERT: BH 312 MET cc_start: 0.8698 (ptp) cc_final: 0.8386 (ptp) REVERT: BH 313 TYR cc_start: 0.9106 (m-80) cc_final: 0.8174 (m-80) REVERT: BH 339 GLU cc_start: 0.8367 (tt0) cc_final: 0.7530 (tt0) REVERT: BH 360 GLU cc_start: 0.8326 (mp0) cc_final: 0.7601 (mp0) REVERT: BK 66 LYS cc_start: 0.8727 (tppt) cc_final: 0.8356 (tppt) REVERT: BK 88 SER cc_start: 0.8219 (OUTLIER) cc_final: 0.7741 (p) REVERT: BK 122 LYS cc_start: 0.9373 (mttp) cc_final: 0.8724 (tptp) REVERT: BK 129 GLU cc_start: 0.8505 (tp30) cc_final: 0.8109 (mm-30) REVERT: BK 181 GLU cc_start: 0.8508 (OUTLIER) cc_final: 0.7705 (pm20) REVERT: Bd 52 MET cc_start: 0.8874 (tpp) cc_final: 0.7910 (tpt) REVERT: Bd 55 MET cc_start: 0.9267 (tmm) cc_final: 0.8852 (tmm) REVERT: Bd 59 GLU cc_start: 0.8872 (mt-10) cc_final: 0.8334 (mt-10) REVERT: Bd 63 THR cc_start: 0.8239 (OUTLIER) cc_final: 0.7882 (p) REVERT: Bd 93 GLU cc_start: 0.8853 (tt0) cc_final: 0.8238 (tm-30) REVERT: Bd 94 LEU cc_start: 0.9636 (tp) cc_final: 0.9434 (tp) REVERT: Bd 114 SER cc_start: 0.8576 (m) cc_final: 0.8180 (t) REVERT: Bd 126 GLU cc_start: 0.8785 (tt0) cc_final: 0.8108 (tt0) REVERT: Bd 127 SER cc_start: 0.9184 (OUTLIER) cc_final: 0.8587 (p) REVERT: Bd 134 ASP cc_start: 0.8903 (p0) cc_final: 0.8434 (p0) REVERT: Bd 138 GLN cc_start: 0.9130 (tt0) cc_final: 0.8902 (tt0) REVERT: Bd 150 ASN cc_start: 0.9067 (p0) cc_final: 0.8658 (p0) REVERT: Bd 152 GLN cc_start: 0.8593 (mm-40) cc_final: 0.8147 (mm-40) REVERT: Bd 157 ARG cc_start: 0.9174 (OUTLIER) cc_final: 0.8236 (mtt90) REVERT: CC 77 LYS cc_start: 0.9257 (tttt) cc_final: 0.8907 (tttp) REVERT: CC 81 GLU cc_start: 0.8488 (mt-10) cc_final: 0.7953 (mt-10) REVERT: CC 82 GLN cc_start: 0.9017 (mm-40) cc_final: 0.8636 (tp40) REVERT: CC 85 LYS cc_start: 0.9675 (ttmt) cc_final: 0.9176 (mtmm) REVERT: CC 86 GLN cc_start: 0.9158 (mm-40) cc_final: 0.8042 (mm-40) REVERT: CC 95 ASP cc_start: 0.8929 (t0) cc_final: 0.8585 (t0) REVERT: CC 123 GLN cc_start: 0.9390 (mt0) cc_final: 0.7604 (mm110) REVERT: CC 136 LYS cc_start: 0.9034 (mtmm) cc_final: 0.8802 (mtmm) REVERT: CC 180 THR cc_start: 0.9002 (OUTLIER) cc_final: 0.8737 (p) REVERT: CC 181 GLU cc_start: 0.8554 (tm-30) cc_final: 0.8296 (tm-30) REVERT: CC 182 ARG cc_start: 0.8613 (ttm110) cc_final: 0.8103 (ttm110) REVERT: CC 185 LYS cc_start: 0.8910 (mtmm) cc_final: 0.8424 (mtmm) REVERT: CC 190 GLN cc_start: 0.8982 (OUTLIER) cc_final: 0.8647 (tm-30) REVERT: CC 203 LYS cc_start: 0.9250 (ttpp) cc_final: 0.9049 (mtpp) REVERT: CC 211 LEU cc_start: 0.9521 (tp) cc_final: 0.8910 (tt) REVERT: CC 214 LYS cc_start: 0.9274 (ttpt) cc_final: 0.8846 (ttmm) REVERT: CC 220 MET cc_start: 0.9705 (mtt) cc_final: 0.9346 (mtp) REVERT: CC 239 GLU cc_start: 0.9050 (tt0) cc_final: 0.8689 (tt0) REVERT: CC 254 GLU cc_start: 0.9367 (pt0) cc_final: 0.8477 (pm20) REVERT: CC 263 ARG cc_start: 0.8478 (mmm160) cc_final: 0.7958 (mmm-85) REVERT: CD 27 LYS cc_start: 0.9084 (mmmm) cc_final: 0.8613 (mmtp) REVERT: CD 50 ASP cc_start: 0.8618 (p0) cc_final: 0.8411 (p0) REVERT: CD 54 GLU cc_start: 0.8544 (mt-10) cc_final: 0.7729 (mt-10) REVERT: CD 68 ASP cc_start: 0.9380 (p0) cc_final: 0.9056 (p0) REVERT: CD 92 GLU cc_start: 0.9192 (pm20) cc_final: 0.8872 (pm20) REVERT: CD 105 ARG cc_start: 0.9055 (ttm110) cc_final: 0.8643 (tpp80) REVERT: CD 119 ILE cc_start: 0.9055 (mm) cc_final: 0.8663 (pt) REVERT: CD 124 LYS cc_start: 0.9406 (mtmm) cc_final: 0.9111 (mmmt) REVERT: CD 126 GLU cc_start: 0.8970 (tp30) cc_final: 0.8739 (tp30) REVERT: CH 278 ASN cc_start: 0.8204 (t0) cc_final: 0.7015 (t0) REVERT: CH 279 ASP cc_start: 0.9176 (p0) cc_final: 0.8833 (p0) REVERT: CH 297 VAL cc_start: 0.9461 (OUTLIER) cc_final: 0.9041 (m) REVERT: CH 311 LYS cc_start: 0.9476 (mmtm) cc_final: 0.9221 (mmmm) REVERT: CH 312 MET cc_start: 0.8441 (ptp) cc_final: 0.8216 (ptp) REVERT: CH 313 TYR cc_start: 0.9282 (m-80) cc_final: 0.8738 (m-80) REVERT: CH 329 MET cc_start: 0.7925 (mtt) cc_final: 0.7567 (mtt) REVERT: CH 339 GLU cc_start: 0.8687 (tt0) cc_final: 0.7994 (tt0) REVERT: CH 353 LYS cc_start: 0.9367 (OUTLIER) cc_final: 0.9031 (tptp) REVERT: CH 358 LYS cc_start: 0.8430 (mptt) cc_final: 0.8177 (mptt) REVERT: CH 360 GLU cc_start: 0.8275 (mp0) cc_final: 0.7825 (mp0) REVERT: CK 55 LYS cc_start: 0.9315 (ttmm) cc_final: 0.9007 (ttmm) REVERT: CK 59 ASP cc_start: 0.9394 (m-30) cc_final: 0.9135 (m-30) REVERT: CK 66 LYS cc_start: 0.9014 (tptm) cc_final: 0.8691 (tppt) REVERT: CK 91 LEU cc_start: 0.9317 (mt) cc_final: 0.9051 (mt) REVERT: CK 96 TYR cc_start: 0.9016 (m-80) cc_final: 0.8489 (m-80) REVERT: CK 100 ASN cc_start: 0.9365 (OUTLIER) cc_final: 0.9062 (m-40) REVERT: CK 107 LYS cc_start: 0.9525 (mtmt) cc_final: 0.9273 (mttp) REVERT: CK 108 GLN cc_start: 0.9489 (mm-40) cc_final: 0.9131 (mm-40) REVERT: CK 157 GLN cc_start: 0.8889 (pt0) cc_final: 0.8199 (pm20) REVERT: Cd 35 ASP cc_start: 0.8659 (p0) cc_final: 0.8401 (p0) REVERT: Cd 43 GLU cc_start: 0.8659 (pp20) cc_final: 0.8211 (pp20) REVERT: Cd 54 GLU cc_start: 0.8898 (pp20) cc_final: 0.8547 (pp20) REVERT: Cd 55 MET cc_start: 0.9414 (tmm) cc_final: 0.8887 (tmm) REVERT: Cd 130 GLU cc_start: 0.8794 (mm-30) cc_final: 0.8500 (mm-30) REVERT: Cd 141 LYS cc_start: 0.9328 (ttpt) cc_final: 0.9080 (ttpp) REVERT: Cd 152 GLN cc_start: 0.9001 (mp10) cc_final: 0.8511 (mm-40) REVERT: Cd 155 GLU cc_start: 0.7220 (pt0) cc_final: 0.6643 (pt0) REVERT: DC 81 GLU cc_start: 0.9059 (mt-10) cc_final: 0.8830 (mt-10) REVERT: DC 86 GLN cc_start: 0.9049 (mm-40) cc_final: 0.8147 (mm-40) REVERT: DC 133 LYS cc_start: 0.8861 (tttm) cc_final: 0.8510 (tttp) REVERT: DC 181 GLU cc_start: 0.8821 (tm-30) cc_final: 0.8043 (tm-30) REVERT: DC 182 ARG cc_start: 0.8376 (ttm110) cc_final: 0.8105 (ttm110) REVERT: DC 185 LYS cc_start: 0.8768 (ptpp) cc_final: 0.7924 (mtmm) REVERT: DC 190 GLN cc_start: 0.8727 (tm-30) cc_final: 0.8385 (tm-30) REVERT: DC 203 LYS cc_start: 0.9578 (ttpp) cc_final: 0.9263 (ttmm) REVERT: DC 212 TYR cc_start: 0.9324 (t80) cc_final: 0.8981 (t80) REVERT: DC 214 LYS cc_start: 0.9279 (ttpt) cc_final: 0.8464 (ttmm) REVERT: DC 258 ASN cc_start: 0.9003 (OUTLIER) cc_final: 0.8514 (p0) REVERT: DD 40 LYS cc_start: 0.8419 (tttt) cc_final: 0.7968 (tttm) REVERT: DD 43 GLU cc_start: 0.8641 (mt-10) cc_final: 0.7185 (mt-10) REVERT: DD 50 ASP cc_start: 0.8374 (p0) cc_final: 0.7377 (p0) REVERT: DD 54 GLU cc_start: 0.8543 (OUTLIER) cc_final: 0.8263 (mp0) REVERT: DD 55 MET cc_start: 0.8883 (ttp) cc_final: 0.8516 (ttp) REVERT: DD 68 ASP cc_start: 0.8903 (p0) cc_final: 0.8461 (p0) REVERT: DD 124 LYS cc_start: 0.8731 (mmmt) cc_final: 0.8092 (mmmt) REVERT: DD 126 GLU cc_start: 0.8335 (tm-30) cc_final: 0.7802 (tm-30) REVERT: DD 130 GLU cc_start: 0.9121 (mt-10) cc_final: 0.8168 (mt-10) REVERT: DD 134 ASP cc_start: 0.9126 (t0) cc_final: 0.8625 (t0) REVERT: DD 141 LYS cc_start: 0.9136 (mmmt) cc_final: 0.8907 (mmmt) REVERT: DH 278 ASN cc_start: 0.8983 (t0) cc_final: 0.8136 (t0) REVERT: DH 286 GLU cc_start: 0.8723 (OUTLIER) cc_final: 0.8034 (mt-10) REVERT: DH 297 VAL cc_start: 0.9658 (m) cc_final: 0.9361 (m) REVERT: DH 311 LYS cc_start: 0.9365 (mttm) cc_final: 0.9088 (mttm) REVERT: DH 338 TYR cc_start: 0.9488 (m-80) cc_final: 0.9101 (m-80) REVERT: DH 356 GLN cc_start: 0.9115 (mt0) cc_final: 0.8800 (mt0) REVERT: DK 62 LYS cc_start: 0.9549 (mttt) cc_final: 0.9060 (mtmt) REVERT: DK 100 ASN cc_start: 0.9178 (m-40) cc_final: 0.8762 (m-40) REVERT: DK 129 GLU cc_start: 0.9094 (tp30) cc_final: 0.8758 (tp30) REVERT: DK 153 ILE cc_start: 0.9008 (mm) cc_final: 0.8685 (mt) REVERT: Dd 32 ASN cc_start: 0.9438 (m-40) cc_final: 0.9190 (m-40) REVERT: Dd 43 GLU cc_start: 0.8249 (pp20) cc_final: 0.8034 (pp20) REVERT: Dd 52 MET cc_start: 0.9001 (tpt) cc_final: 0.8723 (tpp) REVERT: Dd 54 GLU cc_start: 0.8359 (pp20) cc_final: 0.7709 (pp20) REVERT: Dd 55 MET cc_start: 0.9237 (tmm) cc_final: 0.8550 (tmm) REVERT: Dd 59 GLU cc_start: 0.8995 (mt-10) cc_final: 0.8547 (mt-10) REVERT: Dd 73 ILE cc_start: 0.9433 (mt) cc_final: 0.9092 (mp) REVERT: Dd 107 ARG cc_start: 0.8282 (ptt180) cc_final: 0.7825 (ptt180) REVERT: Dd 114 SER cc_start: 0.8983 (p) cc_final: 0.8390 (m) REVERT: Dd 130 GLU cc_start: 0.8908 (mm-30) cc_final: 0.8696 (mm-30) REVERT: Dd 136 ASP cc_start: 0.9092 (t0) cc_final: 0.8765 (t0) REVERT: Dd 138 GLN cc_start: 0.9276 (tt0) cc_final: 0.8764 (tt0) REVERT: EC 60 LYS cc_start: 0.8772 (pttm) cc_final: 0.8436 (ptpp) REVERT: EC 65 SER cc_start: 0.9028 (m) cc_final: 0.8610 (p) REVERT: EC 123 GLN cc_start: 0.9231 (mm-40) cc_final: 0.8894 (mm-40) REVERT: EC 149 GLN cc_start: 0.9145 (mt0) cc_final: 0.8897 (mt0) REVERT: EC 181 GLU cc_start: 0.8306 (mm-30) cc_final: 0.8065 (tm-30) REVERT: EC 185 LYS cc_start: 0.9442 (mtmm) cc_final: 0.8861 (mtmm) REVERT: EC 199 ILE cc_start: 0.8748 (mt) cc_final: 0.8464 (mt) REVERT: EC 244 ASP cc_start: 0.8704 (OUTLIER) cc_final: 0.8100 (t70) REVERT: ED 27 LYS cc_start: 0.8999 (mmmm) cc_final: 0.8718 (mmmt) REVERT: ED 50 ASP cc_start: 0.8752 (p0) cc_final: 0.8513 (p0) REVERT: ED 54 GLU cc_start: 0.8703 (mt-10) cc_final: 0.8424 (mp0) REVERT: ED 57 LYS cc_start: 0.9289 (ttmt) cc_final: 0.8919 (mttt) REVERT: ED 130 GLU cc_start: 0.8826 (mt-10) cc_final: 0.8552 (mt-10) REVERT: ED 136 ASP cc_start: 0.8664 (t70) cc_final: 0.8330 (t0) REVERT: ED 141 LYS cc_start: 0.9082 (mmmt) cc_final: 0.8764 (mmmt) REVERT: ED 152 GLN cc_start: 0.8395 (mm-40) cc_final: 0.8106 (mm-40) REVERT: EH 279 ASP cc_start: 0.9327 (m-30) cc_final: 0.9072 (m-30) REVERT: EH 311 LYS cc_start: 0.9260 (mtpp) cc_final: 0.9009 (mtpp) REVERT: EH 329 MET cc_start: 0.8724 (mtm) cc_final: 0.8521 (mtm) REVERT: EH 353 LYS cc_start: 0.9305 (tptp) cc_final: 0.9090 (tppp) REVERT: EH 355 MET cc_start: 0.9102 (mtp) cc_final: 0.8800 (mtp) REVERT: EK 55 LYS cc_start: 0.9290 (ttmm) cc_final: 0.8996 (tttm) REVERT: EK 62 LYS cc_start: 0.9552 (mttt) cc_final: 0.9222 (mttp) REVERT: EK 63 LYS cc_start: 0.9053 (mttm) cc_final: 0.8725 (mtmt) REVERT: EK 108 GLN cc_start: 0.9379 (mm-40) cc_final: 0.8999 (mm-40) REVERT: EK 147 GLN cc_start: 0.9397 (tp40) cc_final: 0.8968 (tp40) REVERT: EK 163 LYS cc_start: 0.9223 (mtpp) cc_final: 0.8992 (mtpp) REVERT: EK 181 GLU cc_start: 0.7548 (pm20) cc_final: 0.6985 (pm20) REVERT: Ed 32 ASN cc_start: 0.9320 (m-40) cc_final: 0.8844 (m110) REVERT: Ed 55 MET cc_start: 0.9131 (tmm) cc_final: 0.8895 (tmm) REVERT: Ed 59 GLU cc_start: 0.9198 (mt-10) cc_final: 0.8775 (mt-10) REVERT: Ed 128 LEU cc_start: 0.9588 (mt) cc_final: 0.9195 (mp) REVERT: Ed 138 GLN cc_start: 0.9167 (tt0) cc_final: 0.8823 (tt0) REVERT: Ed 150 ASN cc_start: 0.9046 (p0) cc_final: 0.8826 (p0) REVERT: FC 77 LYS cc_start: 0.9200 (tttt) cc_final: 0.8589 (ttpp) REVERT: FC 86 GLN cc_start: 0.9263 (mm-40) cc_final: 0.8349 (mm-40) REVERT: FC 123 GLN cc_start: 0.9124 (mt0) cc_final: 0.8681 (mm-40) REVERT: FC 133 LYS cc_start: 0.9338 (tttm) cc_final: 0.8756 (tttm) REVERT: FC 149 GLN cc_start: 0.8867 (mt0) cc_final: 0.8635 (mt0) REVERT: FC 155 TYR cc_start: 0.9039 (t80) cc_final: 0.8500 (t80) REVERT: FC 182 ARG cc_start: 0.8367 (ttm110) cc_final: 0.7903 (ttm110) REVERT: FC 185 LYS cc_start: 0.9071 (mtmm) cc_final: 0.8821 (mtmm) REVERT: FC 211 LEU cc_start: 0.9629 (OUTLIER) cc_final: 0.9327 (tt) REVERT: FD 33 PRO cc_start: 0.8738 (Cg_exo) cc_final: 0.8459 (Cg_endo) REVERT: FD 35 ASP cc_start: 0.8523 (t0) cc_final: 0.8298 (t70) REVERT: FD 71 LEU cc_start: 0.9276 (tp) cc_final: 0.8708 (tp) REVERT: FD 78 ASN cc_start: 0.9367 (m-40) cc_final: 0.9148 (p0) REVERT: FD 82 ARG cc_start: 0.9159 (tpp80) cc_final: 0.8951 (tpp80) REVERT: FD 111 LYS cc_start: 0.8555 (mmtm) cc_final: 0.8194 (pttm) REVERT: FD 126 GLU cc_start: 0.8554 (tm-30) cc_final: 0.8023 (tm-30) REVERT: FD 133 ARG cc_start: 0.8729 (ttt-90) cc_final: 0.8334 (ttm-80) REVERT: FH 278 ASN cc_start: 0.7778 (t0) cc_final: 0.7163 (t0) REVERT: FH 286 GLU cc_start: 0.8881 (mm-30) cc_final: 0.8453 (mm-30) REVERT: FH 309 ASN cc_start: 0.9519 (OUTLIER) cc_final: 0.9238 (p0) REVERT: FH 311 LYS cc_start: 0.9006 (mttm) cc_final: 0.8754 (mmmm) REVERT: FH 329 MET cc_start: 0.8037 (mtt) cc_final: 0.7732 (mtt) REVERT: FK 55 LYS cc_start: 0.9376 (ttmm) cc_final: 0.8859 (ttmm) REVERT: FK 59 ASP cc_start: 0.8876 (m-30) cc_final: 0.8556 (m-30) REVERT: FK 86 ASP cc_start: 0.8894 (OUTLIER) cc_final: 0.8541 (p0) REVERT: FK 91 LEU cc_start: 0.9000 (mt) cc_final: 0.8684 (mm) REVERT: FK 100 ASN cc_start: 0.8692 (m-40) cc_final: 0.8427 (m110) REVERT: FK 157 GLN cc_start: 0.8708 (pt0) cc_final: 0.8143 (pm20) REVERT: FK 180 VAL cc_start: 0.9091 (OUTLIER) cc_final: 0.8757 (p) REVERT: FK 181 GLU cc_start: 0.8279 (OUTLIER) cc_final: 0.7766 (pm20) REVERT: Fd 59 GLU cc_start: 0.9344 (mt-10) cc_final: 0.8667 (mt-10) REVERT: Fd 68 ASP cc_start: 0.8878 (p0) cc_final: 0.8656 (p0) REVERT: Fd 94 LEU cc_start: 0.9293 (tp) cc_final: 0.8997 (tp) REVERT: Fd 138 GLN cc_start: 0.9148 (tt0) cc_final: 0.8821 (tt0) REVERT: Fd 150 ASN cc_start: 0.8990 (p0) cc_final: 0.8700 (p0) REVERT: Fd 157 ARG cc_start: 0.8666 (OUTLIER) cc_final: 0.7049 (mtp85) REVERT: GC 77 LYS cc_start: 0.9563 (tttt) cc_final: 0.8829 (tttm) REVERT: GC 81 GLU cc_start: 0.8610 (mt-10) cc_final: 0.8214 (mp0) REVERT: GC 83 LEU cc_start: 0.9704 (mt) cc_final: 0.9449 (mt) REVERT: GC 123 GLN cc_start: 0.9106 (mt0) cc_final: 0.8837 (mp10) REVERT: GC 136 LYS cc_start: 0.9056 (OUTLIER) cc_final: 0.8622 (mtpt) REVERT: GC 155 TYR cc_start: 0.8951 (t80) cc_final: 0.8619 (t80) REVERT: GC 180 THR cc_start: 0.9105 (OUTLIER) cc_final: 0.8734 (p) REVERT: GC 182 ARG cc_start: 0.8414 (ttm110) cc_final: 0.7929 (ttm110) REVERT: GC 185 LYS cc_start: 0.9018 (mtmm) cc_final: 0.8649 (mtmm) REVERT: GC 190 GLN cc_start: 0.8514 (OUTLIER) cc_final: 0.7847 (tm-30) REVERT: GC 203 LYS cc_start: 0.9411 (ttpp) cc_final: 0.9139 (ttmm) REVERT: GC 239 GLU cc_start: 0.8491 (OUTLIER) cc_final: 0.7959 (mm-30) REVERT: GD 26 LYS cc_start: 0.8910 (ptmt) cc_final: 0.8532 (ptmt) REVERT: GD 27 LYS cc_start: 0.9050 (mttp) cc_final: 0.8487 (mmtp) REVERT: GD 43 GLU cc_start: 0.8742 (mt-10) cc_final: 0.7964 (mt-10) REVERT: GD 50 ASP cc_start: 0.8827 (p0) cc_final: 0.8360 (p0) REVERT: GD 54 GLU cc_start: 0.8936 (mt-10) cc_final: 0.8367 (mp0) REVERT: GD 80 GLN cc_start: 0.9325 (mm110) cc_final: 0.8935 (mm-40) REVERT: GD 105 ARG cc_start: 0.8494 (ttm110) cc_final: 0.8156 (mtm180) REVERT: GD 136 ASP cc_start: 0.8480 (t70) cc_final: 0.8147 (t0) REVERT: GH 313 TYR cc_start: 0.9213 (m-80) cc_final: 0.8959 (m-80) REVERT: GH 329 MET cc_start: 0.8870 (mtt) cc_final: 0.8610 (mtt) REVERT: GH 338 TYR cc_start: 0.9444 (m-80) cc_final: 0.9041 (m-80) REVERT: GH 341 GLN cc_start: 0.8371 (mm110) cc_final: 0.8138 (mm110) REVERT: GK 57 MET cc_start: 0.9323 (mtm) cc_final: 0.9112 (mtp) REVERT: GK 62 LYS cc_start: 0.9170 (mttt) cc_final: 0.8911 (mttp) REVERT: GK 72 GLN cc_start: 0.8869 (mt0) cc_final: 0.8480 (mt0) REVERT: GK 83 LEU cc_start: 0.9330 (mt) cc_final: 0.8921 (mp) REVERT: GK 91 LEU cc_start: 0.9342 (mt) cc_final: 0.9016 (tp) REVERT: GK 96 TYR cc_start: 0.8907 (m-80) cc_final: 0.8194 (m-80) REVERT: GK 107 LYS cc_start: 0.9203 (ttmt) cc_final: 0.8794 (mtmt) REVERT: GK 147 GLN cc_start: 0.9052 (mm110) cc_final: 0.8782 (mm110) REVERT: GK 157 GLN cc_start: 0.9150 (pt0) cc_final: 0.8257 (pm20) REVERT: Gd 36 ASP cc_start: 0.8787 (t0) cc_final: 0.7841 (t0) REVERT: Gd 40 LYS cc_start: 0.8769 (OUTLIER) cc_final: 0.8497 (ptpt) REVERT: Gd 82 ARG cc_start: 0.8684 (OUTLIER) cc_final: 0.8084 (mmm-85) REVERT: Gd 108 VAL cc_start: 0.9601 (OUTLIER) cc_final: 0.9228 (p) REVERT: Gd 126 GLU cc_start: 0.8757 (tp30) cc_final: 0.8479 (tt0) REVERT: Gd 138 GLN cc_start: 0.9022 (tt0) cc_final: 0.8388 (tt0) REVERT: HC 77 LYS cc_start: 0.9410 (tttt) cc_final: 0.8908 (ttmt) REVERT: HC 128 SER cc_start: 0.9533 (t) cc_final: 0.8955 (m) REVERT: HC 136 LYS cc_start: 0.8491 (mtmm) cc_final: 0.8093 (mtmm) REVERT: HC 155 TYR cc_start: 0.9170 (t80) cc_final: 0.8679 (t80) REVERT: HC 185 LYS cc_start: 0.9052 (mtmm) cc_final: 0.8670 (mtmm) REVERT: HC 203 LYS cc_start: 0.9484 (ttpp) cc_final: 0.9149 (ttpp) REVERT: HC 209 MET cc_start: 0.9096 (mtt) cc_final: 0.8696 (mtm) REVERT: HC 214 LYS cc_start: 0.9267 (ttmm) cc_final: 0.8396 (ttmm) REVERT: HC 220 MET cc_start: 0.9080 (mtt) cc_final: 0.8665 (mmm) REVERT: HD 50 ASP cc_start: 0.8630 (p0) cc_final: 0.7962 (p0) REVERT: HD 54 GLU cc_start: 0.8719 (mp0) cc_final: 0.7961 (mp0) REVERT: HD 55 MET cc_start: 0.9267 (ttp) cc_final: 0.8744 (ttt) REVERT: HD 82 ARG cc_start: 0.9058 (tpp80) cc_final: 0.8766 (tpp80) REVERT: HD 146 HIS cc_start: 0.8467 (OUTLIER) cc_final: 0.7534 (m170) REVERT: HH 278 ASN cc_start: 0.8519 (t0) cc_final: 0.7910 (t0) REVERT: HH 297 VAL cc_start: 0.9537 (OUTLIER) cc_final: 0.8564 (m) REVERT: HH 340 MET cc_start: 0.9280 (ptm) cc_final: 0.9076 (ptm) REVERT: HH 341 GLN cc_start: 0.9004 (mm-40) cc_final: 0.8386 (mm-40) REVERT: HH 342 LYS cc_start: 0.9125 (ptpt) cc_final: 0.8741 (ptpp) REVERT: HH 360 GLU cc_start: 0.8899 (mp0) cc_final: 0.8342 (mp0) REVERT: HK 62 LYS cc_start: 0.9487 (mttt) cc_final: 0.9273 (mmmm) REVERT: HK 72 GLN cc_start: 0.8918 (mt0) cc_final: 0.8561 (mt0) REVERT: HK 91 LEU cc_start: 0.9303 (mt) cc_final: 0.9052 (mt) REVERT: HK 107 LYS cc_start: 0.9469 (mttp) cc_final: 0.9207 (mttm) REVERT: HK 127 LYS cc_start: 0.9236 (ttpp) cc_final: 0.9022 (tmtt) REVERT: HK 129 GLU cc_start: 0.8903 (tp30) cc_final: 0.8626 (tm-30) REVERT: HK 147 GLN cc_start: 0.9182 (mm110) cc_final: 0.8690 (mm110) REVERT: Hd 30 ILE cc_start: 0.8994 (mm) cc_final: 0.8563 (mm) REVERT: Hd 41 LEU cc_start: 0.9646 (OUTLIER) cc_final: 0.9405 (mm) REVERT: Hd 54 GLU cc_start: 0.8883 (pp20) cc_final: 0.8121 (pp20) REVERT: Hd 60 LYS cc_start: 0.9592 (OUTLIER) cc_final: 0.9291 (ttmm) REVERT: Hd 73 ILE cc_start: 0.9214 (mt) cc_final: 0.8974 (mp) REVERT: Hd 94 LEU cc_start: 0.9578 (mt) cc_final: 0.9226 (mt) REVERT: Hd 97 ARG cc_start: 0.8998 (mtt-85) cc_final: 0.8641 (mtp85) REVERT: Hd 119 ILE cc_start: 0.9431 (pt) cc_final: 0.9221 (mp) REVERT: Hd 125 ASP cc_start: 0.7482 (t0) cc_final: 0.7275 (t0) REVERT: Hd 130 GLU cc_start: 0.8258 (pm20) cc_final: 0.8037 (pm20) REVERT: Hd 152 GLN cc_start: 0.8636 (mm-40) cc_final: 0.8423 (mm-40) REVERT: IC 126 ARG cc_start: 0.8529 (OUTLIER) cc_final: 0.7863 (ttt-90) REVERT: IC 133 LYS cc_start: 0.9128 (tttm) cc_final: 0.8802 (tttm) REVERT: IC 153 MET cc_start: 0.8165 (OUTLIER) cc_final: 0.7946 (mtt) REVERT: IC 157 LYS cc_start: 0.8744 (tppt) cc_final: 0.8533 (tppt) REVERT: IC 182 ARG cc_start: 0.8420 (ttm110) cc_final: 0.7774 (ttm110) REVERT: ID 39 ILE cc_start: 0.8963 (OUTLIER) cc_final: 0.7854 (pt) REVERT: ID 40 LYS cc_start: 0.9081 (tttp) cc_final: 0.8480 (tttp) REVERT: ID 43 GLU cc_start: 0.9103 (OUTLIER) cc_final: 0.8761 (mt-10) REVERT: ID 50 ASP cc_start: 0.8589 (p0) cc_final: 0.8216 (p0) REVERT: ID 54 GLU cc_start: 0.8796 (mt-10) cc_final: 0.8270 (mp0) REVERT: ID 57 LYS cc_start: 0.9492 (mttt) cc_final: 0.9282 (mttt) REVERT: ID 95 THR cc_start: 0.9529 (p) cc_final: 0.9298 (p) REVERT: ID 97 ARG cc_start: 0.9072 (mtp-110) cc_final: 0.8779 (mmm-85) REVERT: ID 109 LEU cc_start: 0.9373 (mm) cc_final: 0.8742 (mp) REVERT: ID 126 GLU cc_start: 0.8239 (tm-30) cc_final: 0.7927 (tm-30) REVERT: ID 146 HIS cc_start: 0.8094 (OUTLIER) cc_final: 0.7156 (m-70) REVERT: IH 278 ASN cc_start: 0.8948 (t0) cc_final: 0.8298 (t0) REVERT: IH 281 LEU cc_start: 0.9375 (OUTLIER) cc_final: 0.8907 (mm) REVERT: IH 297 VAL cc_start: 0.9349 (OUTLIER) cc_final: 0.7771 (m) REVERT: IH 313 TYR cc_start: 0.9261 (m-80) cc_final: 0.8847 (m-10) REVERT: IH 339 GLU cc_start: 0.8936 (OUTLIER) cc_final: 0.8676 (tt0) REVERT: IH 360 GLU cc_start: 0.8530 (mp0) cc_final: 0.7915 (mp0) REVERT: IK 55 LYS cc_start: 0.9231 (tttm) cc_final: 0.8998 (ttmm) REVERT: IK 100 ASN cc_start: 0.8749 (m-40) cc_final: 0.8100 (m110) REVERT: IK 101 GLU cc_start: 0.8469 (pt0) cc_final: 0.8125 (pm20) REVERT: IK 108 GLN cc_start: 0.8945 (mm-40) cc_final: 0.8647 (mm-40) REVERT: IK 122 LYS cc_start: 0.9391 (mttp) cc_final: 0.8696 (tptp) REVERT: IK 168 TYR cc_start: 0.8332 (t80) cc_final: 0.8065 (t80) REVERT: IK 181 GLU cc_start: 0.6887 (pm20) cc_final: 0.5931 (pm20) REVERT: Id 55 MET cc_start: 0.9506 (tmm) cc_final: 0.9105 (tmm) REVERT: Id 59 GLU cc_start: 0.9492 (mt-10) cc_final: 0.9059 (mt-10) REVERT: Id 63 THR cc_start: 0.9247 (OUTLIER) cc_final: 0.9000 (p) REVERT: Id 80 GLN cc_start: 0.9136 (mm-40) cc_final: 0.8781 (mm110) REVERT: Id 107 ARG cc_start: 0.7722 (ptt180) cc_final: 0.6994 (ptt180) REVERT: Id 130 GLU cc_start: 0.8888 (mm-30) cc_final: 0.8450 (mm-30) REVERT: Id 138 GLN cc_start: 0.9201 (tt0) cc_final: 0.8985 (tt0) REVERT: Id 155 GLU cc_start: 0.7449 (pt0) cc_final: 0.5979 (pt0) REVERT: JC 77 LYS cc_start: 0.9482 (tttt) cc_final: 0.8845 (ttpp) REVERT: JC 95 ASP cc_start: 0.8942 (t0) cc_final: 0.8521 (t0) REVERT: JC 123 GLN cc_start: 0.9141 (mt0) cc_final: 0.8818 (mp10) REVERT: JC 133 LYS cc_start: 0.9083 (tttm) cc_final: 0.8662 (tppt) REVERT: JC 155 TYR cc_start: 0.9081 (t80) cc_final: 0.7930 (t80) REVERT: JC 185 LYS cc_start: 0.9248 (mtmm) cc_final: 0.8764 (mtmm) REVERT: JC 190 GLN cc_start: 0.9167 (OUTLIER) cc_final: 0.8935 (tt0) REVERT: JC 214 LYS cc_start: 0.9115 (ttpt) cc_final: 0.8551 (ttmm) REVERT: JC 220 MET cc_start: 0.9531 (mtt) cc_final: 0.9163 (mtt) REVERT: JC 254 GLU cc_start: 0.9247 (pt0) cc_final: 0.8516 (pm20) REVERT: JD 40 LYS cc_start: 0.8866 (tttt) cc_final: 0.8426 (mtpp) REVERT: JD 43 GLU cc_start: 0.8602 (mt-10) cc_final: 0.7804 (mt-10) REVERT: JD 54 GLU cc_start: 0.8519 (mp0) cc_final: 0.8000 (mm-30) REVERT: JD 55 MET cc_start: 0.8759 (ttp) cc_final: 0.7532 (tmm) REVERT: JD 59 GLU cc_start: 0.6937 (mt-10) cc_final: 0.5723 (mt-10) REVERT: JD 92 GLU cc_start: 0.8984 (pm20) cc_final: 0.8723 (pm20) REVERT: JD 97 ARG cc_start: 0.8978 (mmm-85) cc_final: 0.8725 (tpp80) REVERT: JD 100 LYS cc_start: 0.9303 (OUTLIER) cc_final: 0.9075 (ptmm) REVERT: JD 106 PHE cc_start: 0.8792 (t80) cc_final: 0.8536 (t80) REVERT: JD 126 GLU cc_start: 0.8461 (tm-30) cc_final: 0.7997 (tm-30) REVERT: JH 278 ASN cc_start: 0.8168 (t0) cc_final: 0.7380 (t0) REVERT: JH 297 VAL cc_start: 0.9444 (OUTLIER) cc_final: 0.9081 (m) REVERT: JH 338 TYR cc_start: 0.8789 (m-80) cc_final: 0.8421 (m-10) REVERT: JH 341 GLN cc_start: 0.8245 (mm-40) cc_final: 0.7713 (mm-40) REVERT: JH 355 MET cc_start: 0.9260 (mmm) cc_final: 0.9056 (mmm) REVERT: JH 360 GLU cc_start: 0.8243 (mp0) cc_final: 0.7791 (mp0) REVERT: JK 96 TYR cc_start: 0.8964 (m-80) cc_final: 0.8282 (m-80) REVERT: JK 107 LYS cc_start: 0.9308 (mttm) cc_final: 0.9093 (mmtm) REVERT: JK 108 GLN cc_start: 0.9142 (mm-40) cc_final: 0.8582 (mm110) REVERT: JK 122 LYS cc_start: 0.8645 (OUTLIER) cc_final: 0.8095 (tptp) REVERT: Jd 32 ASN cc_start: 0.9434 (m-40) cc_final: 0.9046 (m-40) REVERT: Jd 35 ASP cc_start: 0.8586 (p0) cc_final: 0.8050 (p0) REVERT: Jd 39 ILE cc_start: 0.9442 (mt) cc_final: 0.9221 (mm) REVERT: Jd 41 LEU cc_start: 0.9693 (mt) cc_final: 0.9477 (mt) REVERT: Jd 52 MET cc_start: 0.8722 (tpt) cc_final: 0.7032 (tpt) REVERT: Jd 54 GLU cc_start: 0.8591 (pp20) cc_final: 0.8050 (pp20) REVERT: Jd 59 GLU cc_start: 0.8514 (mt-10) cc_final: 0.7964 (mt-10) REVERT: Jd 126 GLU cc_start: 0.8820 (mm-30) cc_final: 0.7830 (mm-30) REVERT: Jd 130 GLU cc_start: 0.8957 (mm-30) cc_final: 0.8526 (tm-30) REVERT: Jd 134 ASP cc_start: 0.8683 (p0) cc_final: 0.7954 (p0) REVERT: Jd 138 GLN cc_start: 0.9341 (tt0) cc_final: 0.8991 (tt0) REVERT: Jd 150 ASN cc_start: 0.8769 (p0) cc_final: 0.8347 (p0) REVERT: Jd 152 GLN cc_start: 0.8538 (mp10) cc_final: 0.8305 (mm-40) REVERT: KC 85 LYS cc_start: 0.9305 (ttpp) cc_final: 0.8790 (ptpp) REVERT: KC 86 GLN cc_start: 0.9394 (mm-40) cc_final: 0.8496 (mm-40) REVERT: KC 136 LYS cc_start: 0.8381 (mtmm) cc_final: 0.7785 (mtmm) REVERT: KC 182 ARG cc_start: 0.8049 (ttm110) cc_final: 0.7765 (ttm110) REVERT: KC 203 LYS cc_start: 0.9361 (ttpp) cc_final: 0.9078 (ttpp) REVERT: KC 209 MET cc_start: 0.9179 (mtt) cc_final: 0.8926 (mtm) REVERT: KC 220 MET cc_start: 0.8954 (mtt) cc_final: 0.8174 (mmm) REVERT: KC 263 ARG cc_start: 0.8064 (mmm160) cc_final: 0.7747 (mmm-85) REVERT: KD 40 LYS cc_start: 0.8942 (tttt) cc_final: 0.8223 (tttp) REVERT: KD 43 GLU cc_start: 0.8662 (mt-10) cc_final: 0.8158 (mt-10) REVERT: KD 54 GLU cc_start: 0.8692 (OUTLIER) cc_final: 0.8489 (mm-30) REVERT: KD 80 GLN cc_start: 0.9342 (mm-40) cc_final: 0.9139 (mm-40) REVERT: KD 105 ARG cc_start: 0.8900 (ttm110) cc_final: 0.8422 (ttp-110) REVERT: KD 126 GLU cc_start: 0.8745 (tp30) cc_final: 0.8540 (tp30) REVERT: KD 132 LEU cc_start: 0.9639 (OUTLIER) cc_final: 0.9425 (mm) REVERT: KD 133 ARG cc_start: 0.9190 (ttt-90) cc_final: 0.8949 (ttt90) REVERT: KH 278 ASN cc_start: 0.8484 (t0) cc_final: 0.8230 (t0) REVERT: KH 279 ASP cc_start: 0.9047 (p0) cc_final: 0.8728 (p0) REVERT: KH 302 ASP cc_start: 0.8995 (t0) cc_final: 0.8622 (t70) REVERT: KH 311 LYS cc_start: 0.9312 (mttm) cc_final: 0.9111 (mttm) REVERT: KH 329 MET cc_start: 0.8419 (mtt) cc_final: 0.8146 (mtp) REVERT: KH 355 MET cc_start: 0.8948 (mtp) cc_final: 0.8041 (mtp) REVERT: KK 62 LYS cc_start: 0.9212 (mttt) cc_final: 0.8813 (mtmt) REVERT: KK 74 TYR cc_start: 0.8203 (m-80) cc_final: 0.7906 (m-80) REVERT: KK 86 ASP cc_start: 0.9117 (OUTLIER) cc_final: 0.8699 (p0) REVERT: KK 107 LYS cc_start: 0.9259 (mttp) cc_final: 0.8910 (mmtm) REVERT: KK 155 PHE cc_start: 0.9379 (m-80) cc_final: 0.8896 (m-80) REVERT: KK 163 LYS cc_start: 0.9599 (mtpp) cc_final: 0.9197 (mtpp) REVERT: KK 168 TYR cc_start: 0.8073 (t80) cc_final: 0.7500 (t80) REVERT: KK 181 GLU cc_start: 0.8166 (pm20) cc_final: 0.7379 (pm20) REVERT: Kd 36 ASP cc_start: 0.8320 (p0) cc_final: 0.8095 (p0) REVERT: Kd 52 MET cc_start: 0.9038 (tpp) cc_final: 0.8218 (tmm) REVERT: Kd 59 GLU cc_start: 0.9204 (mt-10) cc_final: 0.8354 (mt-10) REVERT: Kd 71 LEU cc_start: 0.9635 (mm) cc_final: 0.9392 (mt) REVERT: Kd 94 LEU cc_start: 0.9734 (tp) cc_final: 0.9481 (tp) REVERT: Kd 126 GLU cc_start: 0.8789 (OUTLIER) cc_final: 0.8409 (pm20) REVERT: Kd 138 GLN cc_start: 0.9202 (tt0) cc_final: 0.8964 (tt0) REVERT: Kd 158 TYR cc_start: 0.9134 (m-80) cc_final: 0.8688 (m-80) REVERT: LC 77 LYS cc_start: 0.9521 (tttt) cc_final: 0.8794 (ttpp) REVERT: LC 86 GLN cc_start: 0.9066 (mm-40) cc_final: 0.8764 (mm110) REVERT: LC 123 GLN cc_start: 0.9049 (mt0) cc_final: 0.8583 (mp10) REVERT: LC 136 LYS cc_start: 0.8956 (mtpp) cc_final: 0.8522 (mtmt) REVERT: LD 26 LYS cc_start: 0.8956 (ptmt) cc_final: 0.8424 (ptpt) REVERT: LD 27 LYS cc_start: 0.9319 (mttm) cc_final: 0.9016 (mmmt) REVERT: LD 50 ASP cc_start: 0.8897 (p0) cc_final: 0.8457 (p0) REVERT: LD 52 MET cc_start: 0.8928 (mmm) cc_final: 0.8687 (mmm) REVERT: LD 54 GLU cc_start: 0.8614 (mt-10) cc_final: 0.8023 (mp0) REVERT: LD 55 MET cc_start: 0.8809 (ttp) cc_final: 0.8532 (ttp) REVERT: LD 94 LEU cc_start: 0.9486 (tp) cc_final: 0.9239 (tp) REVERT: LD 97 ARG cc_start: 0.8740 (mmm-85) cc_final: 0.8464 (tpp80) REVERT: LD 100 LYS cc_start: 0.9383 (ttpt) cc_final: 0.9042 (ttpt) REVERT: LH 278 ASN cc_start: 0.7546 (t0) cc_final: 0.7182 (t0) REVERT: LH 279 ASP cc_start: 0.9150 (p0) cc_final: 0.8911 (p0) REVERT: LH 286 GLU cc_start: 0.8363 (OUTLIER) cc_final: 0.7863 (pt0) REVERT: LH 315 ARG cc_start: 0.8867 (ttt90) cc_final: 0.8210 (ttt-90) REVERT: LH 342 LYS cc_start: 0.9390 (OUTLIER) cc_final: 0.9186 (ptmt) REVERT: LH 355 MET cc_start: 0.8943 (mtp) cc_final: 0.8658 (mtp) REVERT: LK 59 ASP cc_start: 0.9242 (m-30) cc_final: 0.8791 (m-30) REVERT: LK 62 LYS cc_start: 0.9653 (mttt) cc_final: 0.9393 (ttmm) REVERT: LK 107 LYS cc_start: 0.9321 (OUTLIER) cc_final: 0.8989 (mmtt) REVERT: LK 122 LYS cc_start: 0.9530 (mttp) cc_final: 0.9004 (tptm) REVERT: Ld 52 MET cc_start: 0.8915 (tpp) cc_final: 0.8586 (tpp) REVERT: Ld 59 GLU cc_start: 0.8880 (mt-10) cc_final: 0.8453 (mt-10) REVERT: Ld 63 THR cc_start: 0.9012 (OUTLIER) cc_final: 0.8755 (p) REVERT: Ld 111 LYS cc_start: 0.8329 (mptt) cc_final: 0.7830 (mptt) REVERT: Ld 126 GLU cc_start: 0.8480 (tp30) cc_final: 0.7913 (tp30) REVERT: Ld 130 GLU cc_start: 0.8730 (mm-30) cc_final: 0.8116 (mm-30) REVERT: Ld 150 ASN cc_start: 0.8783 (p0) cc_final: 0.8579 (p0) REVERT: MC 65 SER cc_start: 0.9233 (m) cc_final: 0.8750 (p) REVERT: MC 69 GLN cc_start: 0.8327 (pm20) cc_final: 0.7977 (pm20) REVERT: MC 77 LYS cc_start: 0.9420 (tttt) cc_final: 0.9101 (tttm) REVERT: MC 86 GLN cc_start: 0.9035 (mm-40) cc_final: 0.8491 (mm-40) REVERT: MC 90 LEU cc_start: 0.9735 (mt) cc_final: 0.9515 (mp) REVERT: MC 94 TYR cc_start: 0.9520 (m-80) cc_final: 0.9266 (m-80) REVERT: MC 98 SER cc_start: 0.9198 (OUTLIER) cc_final: 0.8633 (p) REVERT: MC 123 GLN cc_start: 0.9040 (mt0) cc_final: 0.8613 (mt0) REVERT: MC 136 LYS cc_start: 0.8993 (mtmt) cc_final: 0.8605 (mtmt) REVERT: MC 141 ILE cc_start: 0.9103 (tp) cc_final: 0.8811 (tt) REVERT: MC 182 ARG cc_start: 0.8664 (ttm110) cc_final: 0.8362 (ttm110) REVERT: MC 185 LYS cc_start: 0.9092 (mtmm) cc_final: 0.8799 (mtmm) REVERT: MC 203 LYS cc_start: 0.9624 (ttpp) cc_final: 0.9229 (ttmm) REVERT: MC 214 LYS cc_start: 0.9247 (ttpt) cc_final: 0.8862 (ttmm) REVERT: MC 228 HIS cc_start: 0.8384 (OUTLIER) cc_final: 0.8044 (p90) REVERT: MC 258 ASN cc_start: 0.8944 (OUTLIER) cc_final: 0.8389 (p0) REVERT: MD 27 LYS cc_start: 0.9056 (mttp) cc_final: 0.8788 (mttm) REVERT: MD 43 GLU cc_start: 0.8301 (pt0) cc_final: 0.7968 (pt0) REVERT: MD 50 ASP cc_start: 0.8662 (p0) cc_final: 0.8338 (p0) REVERT: MD 55 MET cc_start: 0.8501 (ttp) cc_final: 0.7907 (ttp) REVERT: MD 59 GLU cc_start: 0.7255 (mt-10) cc_final: 0.7052 (mt-10) REVERT: MD 62 ILE cc_start: 0.9438 (mm) cc_final: 0.9178 (mt) REVERT: MD 67 LYS cc_start: 0.9460 (OUTLIER) cc_final: 0.9120 (ptmm) REVERT: MD 78 ASN cc_start: 0.9059 (m-40) cc_final: 0.8763 (t0) REVERT: MD 100 LYS cc_start: 0.9336 (ttpt) cc_final: 0.8934 (ptmt) REVERT: MD 131 ILE cc_start: 0.9656 (mt) cc_final: 0.9378 (mt) REVERT: MD 152 GLN cc_start: 0.9137 (mt0) cc_final: 0.8854 (pp30) REVERT: MH 278 ASN cc_start: 0.9283 (t0) cc_final: 0.8894 (t0) REVERT: MH 279 ASP cc_start: 0.9085 (p0) cc_final: 0.8718 (p0) REVERT: MH 286 GLU cc_start: 0.9064 (mm-30) cc_final: 0.8649 (mp0) REVERT: MH 297 VAL cc_start: 0.9061 (OUTLIER) cc_final: 0.8554 (m) REVERT: MH 336 HIS cc_start: 0.8580 (OUTLIER) cc_final: 0.7325 (m-70) REVERT: MH 338 TYR cc_start: 0.8937 (m-80) cc_final: 0.8635 (m-80) REVERT: MH 355 MET cc_start: 0.8773 (mmm) cc_final: 0.8269 (mmt) REVERT: MH 360 GLU cc_start: 0.8240 (mp0) cc_final: 0.8022 (mp0) REVERT: MK 50 ASP cc_start: 0.8407 (OUTLIER) cc_final: 0.7917 (p0) REVERT: MK 100 ASN cc_start: 0.8933 (m-40) cc_final: 0.8680 (m-40) REVERT: MK 107 LYS cc_start: 0.9434 (mttt) cc_final: 0.9185 (mmtm) REVERT: MK 122 LYS cc_start: 0.9175 (mttp) cc_final: 0.8662 (tppp) REVERT: MK 129 GLU cc_start: 0.8876 (tp30) cc_final: 0.8404 (tp30) REVERT: MK 132 LEU cc_start: 0.9120 (OUTLIER) cc_final: 0.8840 (tp) REVERT: Md 32 ASN cc_start: 0.8965 (m110) cc_final: 0.8482 (m110) REVERT: Md 43 GLU cc_start: 0.8223 (pp20) cc_final: 0.7964 (pp20) REVERT: Md 55 MET cc_start: 0.9681 (tmm) cc_final: 0.9345 (ppp) REVERT: Md 93 GLU cc_start: 0.8921 (tm-30) cc_final: 0.8333 (tp30) REVERT: Md 125 ASP cc_start: 0.8503 (t0) cc_final: 0.8129 (t0) REVERT: Md 126 GLU cc_start: 0.7538 (OUTLIER) cc_final: 0.7334 (mp0) REVERT: Md 157 ARG cc_start: 0.8595 (OUTLIER) cc_final: 0.7890 (mtt-85) REVERT: N 104 LYS cc_start: 0.9026 (tptt) cc_final: 0.8794 (tptp) REVERT: N 110 GLN cc_start: 0.8290 (tp40) cc_final: 0.8016 (tt0) REVERT: N 111 LYS cc_start: 0.9369 (tttm) cc_final: 0.9067 (tptp) REVERT: N 115 GLN cc_start: 0.8763 (tt0) cc_final: 0.8462 (tt0) REVERT: N 118 GLU cc_start: 0.8291 (mm-30) cc_final: 0.7875 (tp30) REVERT: N 131 LYS cc_start: 0.9068 (mttt) cc_final: 0.8637 (mtmm) REVERT: N 136 SER cc_start: 0.9444 (t) cc_final: 0.9030 (p) REVERT: N 170 ASP cc_start: 0.7590 (p0) cc_final: 0.7119 (p0) REVERT: N 178 LYS cc_start: 0.8506 (mtmt) cc_final: 0.8122 (mttt) REVERT: N 180 LYS cc_start: 0.9236 (mtmt) cc_final: 0.8515 (ttpt) REVERT: N 183 GLN cc_start: 0.8261 (tp40) cc_final: 0.7700 (tp40) REVERT: N 201 LYS cc_start: 0.8226 (mmpt) cc_final: 0.7924 (mmpt) REVERT: N 206 GLU cc_start: 0.8753 (tp30) cc_final: 0.8031 (tp30) REVERT: N 208 TYR cc_start: 0.8261 (m-10) cc_final: 0.7978 (m-10) REVERT: O 104 LYS cc_start: 0.8941 (tptt) cc_final: 0.8671 (tptp) REVERT: O 113 ASP cc_start: 0.7846 (t70) cc_final: 0.7501 (t0) REVERT: O 132 TYR cc_start: 0.8319 (m-80) cc_final: 0.7984 (m-10) REVERT: O 134 MET cc_start: 0.6583 (mtm) cc_final: 0.6369 (mtt) REVERT: O 142 GLU cc_start: 0.6028 (mm-30) cc_final: 0.5804 (tp30) REVERT: O 156 ASN cc_start: 0.9070 (m-40) cc_final: 0.8689 (m-40) REVERT: O 180 LYS cc_start: 0.9520 (mtmt) cc_final: 0.8918 (ttpt) REVERT: O 217 ASN cc_start: 0.8476 (m-40) cc_final: 0.8145 (m-40) REVERT: P 104 LYS cc_start: 0.9247 (tptt) cc_final: 0.8976 (tptp) REVERT: P 131 LYS cc_start: 0.8748 (mtpp) cc_final: 0.8527 (mtmm) REVERT: P 132 TYR cc_start: 0.8739 (m-80) cc_final: 0.8210 (m-10) REVERT: P 134 MET cc_start: 0.8333 (OUTLIER) cc_final: 0.7996 (mmm) REVERT: P 149 ASN cc_start: 0.9359 (m-40) cc_final: 0.9048 (m110) REVERT: P 156 ASN cc_start: 0.9458 (m-40) cc_final: 0.9170 (m110) REVERT: P 170 ASP cc_start: 0.7932 (p0) cc_final: 0.7689 (p0) REVERT: P 171 ASN cc_start: 0.9307 (p0) cc_final: 0.9003 (p0) REVERT: P 178 LYS cc_start: 0.8860 (mttt) cc_final: 0.8325 (mttp) REVERT: P 180 LYS cc_start: 0.9520 (mtmt) cc_final: 0.8796 (ttpt) REVERT: P 183 GLN cc_start: 0.9053 (tp40) cc_final: 0.8335 (tp-100) REVERT: P 201 LYS cc_start: 0.8956 (mmtt) cc_final: 0.8542 (mmmt) REVERT: P 217 ASN cc_start: 0.8758 (m-40) cc_final: 0.8456 (m-40) REVERT: Q 104 LYS cc_start: 0.9348 (tptt) cc_final: 0.9019 (tppt) REVERT: Q 134 MET cc_start: 0.8006 (mtm) cc_final: 0.7105 (mtm) REVERT: Q 140 LEU cc_start: 0.8676 (mt) cc_final: 0.8468 (mm) REVERT: Q 156 ASN cc_start: 0.9055 (m-40) cc_final: 0.8667 (m110) REVERT: Q 180 LYS cc_start: 0.9496 (mtmt) cc_final: 0.9000 (pttp) REVERT: Q 196 ASN cc_start: 0.9072 (t0) cc_final: 0.8611 (t0) REVERT: Q 203 LEU cc_start: 0.8655 (mt) cc_final: 0.8336 (mp) REVERT: Q 206 GLU cc_start: 0.8509 (tp30) cc_final: 0.7856 (tm-30) REVERT: Q 208 TYR cc_start: 0.7359 (m-80) cc_final: 0.6711 (m-80) REVERT: R 110 GLN cc_start: 0.8781 (tp40) cc_final: 0.8429 (tt0) REVERT: R 113 ASP cc_start: 0.8650 (p0) cc_final: 0.8297 (p0) REVERT: R 131 LYS cc_start: 0.9113 (mtpp) cc_final: 0.8730 (tmtt) REVERT: R 134 MET cc_start: 0.8462 (OUTLIER) cc_final: 0.7937 (mtm) REVERT: R 149 ASN cc_start: 0.9343 (m-40) cc_final: 0.9006 (m110) REVERT: R 156 ASN cc_start: 0.9376 (m110) cc_final: 0.8982 (m110) REVERT: R 180 LYS cc_start: 0.9430 (mtmt) cc_final: 0.8719 (ttpt) REVERT: R 182 SER cc_start: 0.9433 (OUTLIER) cc_final: 0.8361 (t) REVERT: R 183 GLN cc_start: 0.8947 (tp40) cc_final: 0.8676 (tp40) REVERT: R 190 MET cc_start: 0.8958 (ptm) cc_final: 0.8618 (ptm) REVERT: R 206 GLU cc_start: 0.8964 (tp30) cc_final: 0.8540 (tm-30) REVERT: S 104 LYS cc_start: 0.8991 (tptt) cc_final: 0.8683 (tppt) REVERT: S 113 ASP cc_start: 0.8598 (p0) cc_final: 0.8213 (p0) REVERT: S 131 LYS cc_start: 0.8904 (mtpp) cc_final: 0.8516 (mttp) REVERT: S 149 ASN cc_start: 0.9103 (m110) cc_final: 0.8858 (m-40) REVERT: S 156 ASN cc_start: 0.9055 (m110) cc_final: 0.8736 (m110) REVERT: S 170 ASP cc_start: 0.8524 (p0) cc_final: 0.7918 (p0) REVERT: S 178 LYS cc_start: 0.8750 (mtmt) cc_final: 0.8516 (mtmm) REVERT: S 183 GLN cc_start: 0.8515 (tp40) cc_final: 0.8142 (tp40) REVERT: S 185 GLN cc_start: 0.8601 (mt0) cc_final: 0.7849 (mm110) REVERT: S 206 GLU cc_start: 0.8811 (tp30) cc_final: 0.7910 (tm-30) REVERT: S 210 ASP cc_start: 0.8500 (p0) cc_final: 0.8212 (p0) REVERT: T 118 GLU cc_start: 0.8107 (OUTLIER) cc_final: 0.7650 (tp30) REVERT: T 142 GLU cc_start: 0.6666 (mm-30) cc_final: 0.6101 (tp30) REVERT: T 149 ASN cc_start: 0.9173 (m-40) cc_final: 0.8948 (m-40) REVERT: T 165 VAL cc_start: 0.8029 (t) cc_final: 0.7788 (p) REVERT: T 170 ASP cc_start: 0.7222 (p0) cc_final: 0.6099 (p0) REVERT: T 178 LYS cc_start: 0.7545 (mtmt) cc_final: 0.7147 (mttp) REVERT: T 180 LYS cc_start: 0.9064 (mtmt) cc_final: 0.8614 (pttp) REVERT: T 196 ASN cc_start: 0.8825 (OUTLIER) cc_final: 0.8192 (t0) REVERT: T 204 LYS cc_start: 0.8213 (tppp) cc_final: 0.7964 (tppp) REVERT: T 206 GLU cc_start: 0.8339 (tp30) cc_final: 0.8020 (tm-30) REVERT: T 221 HIS cc_start: 0.8157 (OUTLIER) cc_final: 0.7656 (t-90) REVERT: U 118 GLU cc_start: 0.8395 (tp30) cc_final: 0.7981 (tp30) REVERT: U 131 LYS cc_start: 0.9118 (mttm) cc_final: 0.8336 (mtmm) REVERT: U 134 MET cc_start: 0.8352 (OUTLIER) cc_final: 0.7699 (mpp) REVERT: U 135 PHE cc_start: 0.8907 (t80) cc_final: 0.8645 (t80) REVERT: U 142 GLU cc_start: 0.6337 (mm-30) cc_final: 0.5999 (tp30) REVERT: U 149 ASN cc_start: 0.9226 (m110) cc_final: 0.8928 (m110) REVERT: U 156 ASN cc_start: 0.9416 (m110) cc_final: 0.9098 (m110) REVERT: U 170 ASP cc_start: 0.8615 (p0) cc_final: 0.7563 (p0) REVERT: U 178 LYS cc_start: 0.8941 (mtmt) cc_final: 0.8124 (mttm) REVERT: U 180 LYS cc_start: 0.9504 (mtmt) cc_final: 0.8927 (ttpt) REVERT: U 183 GLN cc_start: 0.8639 (tp40) cc_final: 0.7809 (tp40) REVERT: U 190 MET cc_start: 0.9238 (tmm) cc_final: 0.8887 (tmm) REVERT: U 204 LYS cc_start: 0.8975 (tmtt) cc_final: 0.8694 (tptp) REVERT: U 206 GLU cc_start: 0.8963 (tp30) cc_final: 0.8404 (tp30) REVERT: V 104 LYS cc_start: 0.9398 (tptt) cc_final: 0.9145 (tptp) REVERT: V 142 GLU cc_start: 0.6368 (mm-30) cc_final: 0.5928 (tp30) REVERT: V 149 ASN cc_start: 0.9184 (m110) cc_final: 0.8803 (m-40) REVERT: V 171 ASN cc_start: 0.9322 (p0) cc_final: 0.8979 (p0) REVERT: V 178 LYS cc_start: 0.9128 (mtmt) cc_final: 0.8500 (mtmm) REVERT: V 204 LYS cc_start: 0.9043 (tmtt) cc_final: 0.8764 (tptp) REVERT: V 217 ASN cc_start: 0.8786 (m-40) cc_final: 0.8238 (m-40) REVERT: W 131 LYS cc_start: 0.8899 (OUTLIER) cc_final: 0.8461 (mtpp) REVERT: W 145 TYR cc_start: 0.8450 (p90) cc_final: 0.8035 (p90) REVERT: W 156 ASN cc_start: 0.9250 (m-40) cc_final: 0.8790 (m110) REVERT: W 170 ASP cc_start: 0.8562 (p0) cc_final: 0.7114 (p0) REVERT: W 178 LYS cc_start: 0.8399 (mtmt) cc_final: 0.7750 (mttt) REVERT: W 180 LYS cc_start: 0.9457 (mtmt) cc_final: 0.8973 (ttpt) REVERT: W 196 ASN cc_start: 0.9277 (t0) cc_final: 0.8859 (t0) REVERT: W 201 LYS cc_start: 0.8819 (mmtt) cc_final: 0.8273 (mmmt) REVERT: W 204 LYS cc_start: 0.9077 (tmtt) cc_final: 0.8667 (tptp) REVERT: W 206 GLU cc_start: 0.8401 (tp30) cc_final: 0.7930 (tp30) REVERT: W 208 TYR cc_start: 0.8247 (m-80) cc_final: 0.7930 (m-80) REVERT: W 210 ASP cc_start: 0.8735 (p0) cc_final: 0.8298 (p0) REVERT: W 217 ASN cc_start: 0.8392 (m-40) cc_final: 0.8116 (m-40) REVERT: X 104 LYS cc_start: 0.9388 (tptt) cc_final: 0.9127 (tptp) REVERT: X 130 ASP cc_start: 0.8982 (OUTLIER) cc_final: 0.8569 (m-30) REVERT: X 131 LYS cc_start: 0.8940 (mtpp) cc_final: 0.8540 (tptt) REVERT: X 134 MET cc_start: 0.8633 (mtm) cc_final: 0.8336 (mtm) REVERT: X 170 ASP cc_start: 0.8712 (p0) cc_final: 0.7757 (p0) REVERT: X 178 LYS cc_start: 0.8792 (mtmt) cc_final: 0.8260 (mtmm) REVERT: X 180 LYS cc_start: 0.9260 (mtmt) cc_final: 0.8389 (ttpp) REVERT: X 183 GLN cc_start: 0.8961 (tp-100) cc_final: 0.8668 (tp40) REVERT: X 204 LYS cc_start: 0.9282 (tmtt) cc_final: 0.8972 (tptt) REVERT: X 206 GLU cc_start: 0.8819 (tp30) cc_final: 0.7981 (tm-30) REVERT: Y 104 LYS cc_start: 0.9386 (tptt) cc_final: 0.8929 (tptp) REVERT: Y 110 GLN cc_start: 0.8784 (tp40) cc_final: 0.8239 (tt0) REVERT: Y 113 ASP cc_start: 0.8186 (p0) cc_final: 0.7901 (p0) REVERT: Y 131 LYS cc_start: 0.8462 (mtpp) cc_final: 0.8105 (mtpp) REVERT: Y 150 ASN cc_start: 0.9136 (m110) cc_final: 0.8929 (m-40) REVERT: Y 156 ASN cc_start: 0.9510 (m-40) cc_final: 0.9258 (m110) REVERT: Y 170 ASP cc_start: 0.7754 (p0) cc_final: 0.7319 (p0) REVERT: Y 180 LYS cc_start: 0.9546 (mtmt) cc_final: 0.8788 (ttpt) REVERT: Y 183 GLN cc_start: 0.8745 (tp40) cc_final: 0.8172 (tp-100) REVERT: Y 187 GLU cc_start: 0.8079 (mt-10) cc_final: 0.7812 (tt0) REVERT: Y 190 MET cc_start: 0.9408 (ttp) cc_final: 0.8862 (ttm) REVERT: Y 196 ASN cc_start: 0.9335 (t0) cc_final: 0.8569 (t0) REVERT: Y 206 GLU cc_start: 0.8886 (tp30) cc_final: 0.8486 (tp30) REVERT: Y 210 ASP cc_start: 0.8727 (p0) cc_final: 0.8443 (p0) REVERT: Z 104 LYS cc_start: 0.9617 (tptt) cc_final: 0.9307 (tppt) REVERT: Z 113 ASP cc_start: 0.8470 (p0) cc_final: 0.8008 (p0) REVERT: Z 115 GLN cc_start: 0.9286 (tt0) cc_final: 0.8961 (tt0) REVERT: Z 131 LYS cc_start: 0.9118 (mtpp) cc_final: 0.8552 (tptt) REVERT: Z 132 TYR cc_start: 0.8950 (m-80) cc_final: 0.8058 (m-80) REVERT: Z 149 ASN cc_start: 0.9286 (m-40) cc_final: 0.8814 (m110) REVERT: Z 156 ASN cc_start: 0.9511 (m-40) cc_final: 0.9236 (m110) REVERT: Z 180 LYS cc_start: 0.9463 (mtmt) cc_final: 0.8789 (ttpt) REVERT: Z 181 LEU cc_start: 0.9561 (OUTLIER) cc_final: 0.9285 (tm) REVERT: Z 204 LYS cc_start: 0.9381 (tmtt) cc_final: 0.9044 (tptp) REVERT: Z 230 GLU cc_start: 0.3274 (tt0) cc_final: 0.3009 (tt0) outliers start: 744 outliers final: 489 residues processed: 3458 average time/residue: 1.1325 time to fit residues: 6754.8143 Evaluate side-chains 3403 residues out of total 9399 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 571 poor density : 2832 time to evaluate : 8.562 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AC residue 62 THR Chi-restraints excluded: chain AC residue 64 LEU Chi-restraints excluded: chain AC residue 126 ARG Chi-restraints excluded: chain AC residue 153 MET Chi-restraints excluded: chain AC residue 190 GLN Chi-restraints excluded: chain AC residue 229 THR Chi-restraints excluded: chain AC residue 259 SER Chi-restraints excluded: chain AD residue 63 THR Chi-restraints excluded: chain AD residue 70 THR Chi-restraints excluded: chain AD residue 94 LEU Chi-restraints excluded: chain AD residue 108 VAL Chi-restraints excluded: chain AD residue 130 GLU Chi-restraints excluded: chain AH residue 288 VAL Chi-restraints excluded: chain AH residue 317 ASN Chi-restraints excluded: chain AH residue 345 VAL Chi-restraints excluded: chain AK residue 46 ASP Chi-restraints excluded: chain AK residue 86 ASP Chi-restraints excluded: chain AK residue 91 LEU Chi-restraints excluded: chain AK residue 101 GLU Chi-restraints excluded: chain AK residue 119 TYR Chi-restraints excluded: chain AK residue 120 SER Chi-restraints excluded: chain AK residue 156 THR Chi-restraints excluded: chain AK residue 183 THR Chi-restraints excluded: chain AK residue 188 VAL Chi-restraints excluded: chain Ad residue 63 THR Chi-restraints excluded: chain Ad residue 92 GLU Chi-restraints excluded: chain Ad residue 95 THR Chi-restraints excluded: chain Ad residue 117 VAL Chi-restraints excluded: chain Ad residue 127 SER Chi-restraints excluded: chain Ad residue 131 ILE Chi-restraints excluded: chain BC residue 65 SER Chi-restraints excluded: chain BC residue 97 ASN Chi-restraints excluded: chain BC residue 100 VAL Chi-restraints excluded: chain BC residue 199 ILE Chi-restraints excluded: chain BC residue 229 THR Chi-restraints excluded: chain BC residue 258 ASN Chi-restraints excluded: chain BD residue 43 GLU Chi-restraints excluded: chain BD residue 55 MET Chi-restraints excluded: chain BD residue 85 VAL Chi-restraints excluded: chain BD residue 95 THR Chi-restraints excluded: chain BD residue 115 VAL Chi-restraints excluded: chain BD residue 135 ILE Chi-restraints excluded: chain BD residue 153 VAL Chi-restraints excluded: chain BH residue 288 VAL Chi-restraints excluded: chain BH residue 298 VAL Chi-restraints excluded: chain BH residue 299 SER Chi-restraints excluded: chain BH residue 318 LEU Chi-restraints excluded: chain BH residue 319 THR Chi-restraints excluded: chain BH residue 340 MET Chi-restraints excluded: chain BH residue 343 SER Chi-restraints excluded: chain BK residue 46 ASP Chi-restraints excluded: chain BK residue 58 THR Chi-restraints excluded: chain BK residue 76 ILE Chi-restraints excluded: chain BK residue 86 ASP Chi-restraints excluded: chain BK residue 88 SER Chi-restraints excluded: chain BK residue 95 SER Chi-restraints excluded: chain BK residue 117 THR Chi-restraints excluded: chain BK residue 119 TYR Chi-restraints excluded: chain BK residue 163 LYS Chi-restraints excluded: chain BK residue 175 SER Chi-restraints excluded: chain BK residue 181 GLU Chi-restraints excluded: chain BK residue 183 THR Chi-restraints excluded: chain Bd residue 51 SER Chi-restraints excluded: chain Bd residue 63 THR Chi-restraints excluded: chain Bd residue 78 ASN Chi-restraints excluded: chain Bd residue 82 ARG Chi-restraints excluded: chain Bd residue 92 GLU Chi-restraints excluded: chain Bd residue 108 VAL Chi-restraints excluded: chain Bd residue 117 VAL Chi-restraints excluded: chain Bd residue 127 SER Chi-restraints excluded: chain Bd residue 157 ARG Chi-restraints excluded: chain CC residue 127 ILE Chi-restraints excluded: chain CC residue 180 THR Chi-restraints excluded: chain CC residue 190 GLN Chi-restraints excluded: chain CC residue 206 PHE Chi-restraints excluded: chain CC residue 228 HIS Chi-restraints excluded: chain CC residue 258 ASN Chi-restraints excluded: chain CD residue 61 VAL Chi-restraints excluded: chain CD residue 63 THR Chi-restraints excluded: chain CD residue 78 ASN Chi-restraints excluded: chain CD residue 84 SER Chi-restraints excluded: chain CD residue 85 VAL Chi-restraints excluded: chain CD residue 88 SER Chi-restraints excluded: chain CD residue 95 THR Chi-restraints excluded: chain CD residue 100 LYS Chi-restraints excluded: chain CD residue 115 VAL Chi-restraints excluded: chain CD residue 117 VAL Chi-restraints excluded: chain CD residue 123 THR Chi-restraints excluded: chain CD residue 153 VAL Chi-restraints excluded: chain CD residue 154 VAL Chi-restraints excluded: chain CH residue 288 VAL Chi-restraints excluded: chain CH residue 293 SER Chi-restraints excluded: chain CH residue 297 VAL Chi-restraints excluded: chain CH residue 316 THR Chi-restraints excluded: chain CH residue 317 ASN Chi-restraints excluded: chain CH residue 318 LEU Chi-restraints excluded: chain CH residue 319 THR Chi-restraints excluded: chain CH residue 353 LYS Chi-restraints excluded: chain CH residue 355 MET Chi-restraints excluded: chain CH residue 359 VAL Chi-restraints excluded: chain CK residue 41 LEU Chi-restraints excluded: chain CK residue 43 CYS Chi-restraints excluded: chain CK residue 46 ASP Chi-restraints excluded: chain CK residue 100 ASN Chi-restraints excluded: chain CK residue 122 LYS Chi-restraints excluded: chain CK residue 166 THR Chi-restraints excluded: chain CK residue 168 TYR Chi-restraints excluded: chain CK residue 183 THR Chi-restraints excluded: chain CK residue 188 VAL Chi-restraints excluded: chain Cd residue 34 SER Chi-restraints excluded: chain Cd residue 58 VAL Chi-restraints excluded: chain Cd residue 63 THR Chi-restraints excluded: chain Cd residue 85 VAL Chi-restraints excluded: chain Cd residue 128 LEU Chi-restraints excluded: chain Cd residue 153 VAL Chi-restraints excluded: chain DC residue 128 SER Chi-restraints excluded: chain DC residue 143 THR Chi-restraints excluded: chain DC residue 180 THR Chi-restraints excluded: chain DC residue 231 LEU Chi-restraints excluded: chain DC residue 239 GLU Chi-restraints excluded: chain DC residue 258 ASN Chi-restraints excluded: chain DD residue 30 ILE Chi-restraints excluded: chain DD residue 31 ASN Chi-restraints excluded: chain DD residue 54 GLU Chi-restraints excluded: chain DD residue 62 ILE Chi-restraints excluded: chain DD residue 85 VAL Chi-restraints excluded: chain DD residue 95 THR Chi-restraints excluded: chain DD residue 108 VAL Chi-restraints excluded: chain DD residue 115 VAL Chi-restraints excluded: chain DD residue 135 ILE Chi-restraints excluded: chain DD residue 154 VAL Chi-restraints excluded: chain DH residue 286 GLU Chi-restraints excluded: chain DH residue 314 VAL Chi-restraints excluded: chain DH residue 317 ASN Chi-restraints excluded: chain DH residue 318 LEU Chi-restraints excluded: chain DH residue 335 THR Chi-restraints excluded: chain DH residue 340 MET Chi-restraints excluded: chain DH residue 355 MET Chi-restraints excluded: chain DH residue 359 VAL Chi-restraints excluded: chain DK residue 46 ASP Chi-restraints excluded: chain DK residue 60 LEU Chi-restraints excluded: chain DK residue 76 ILE Chi-restraints excluded: chain DK residue 115 THR Chi-restraints excluded: chain DK residue 119 TYR Chi-restraints excluded: chain DK residue 183 THR Chi-restraints excluded: chain DK residue 188 VAL Chi-restraints excluded: chain Dd residue 117 VAL Chi-restraints excluded: chain Dd residue 131 ILE Chi-restraints excluded: chain EC residue 72 LEU Chi-restraints excluded: chain EC residue 97 ASN Chi-restraints excluded: chain EC residue 105 ILE Chi-restraints excluded: chain EC residue 189 ASP Chi-restraints excluded: chain EC residue 209 MET Chi-restraints excluded: chain EC residue 228 HIS Chi-restraints excluded: chain EC residue 231 LEU Chi-restraints excluded: chain EC residue 238 SER Chi-restraints excluded: chain EC residue 244 ASP Chi-restraints excluded: chain EC residue 250 THR Chi-restraints excluded: chain EC residue 258 ASN Chi-restraints excluded: chain ED residue 61 VAL Chi-restraints excluded: chain ED residue 63 THR Chi-restraints excluded: chain ED residue 66 SER Chi-restraints excluded: chain ED residue 94 LEU Chi-restraints excluded: chain ED residue 95 THR Chi-restraints excluded: chain ED residue 108 VAL Chi-restraints excluded: chain ED residue 121 ILE Chi-restraints excluded: chain ED residue 124 LYS Chi-restraints excluded: chain ED residue 153 VAL Chi-restraints excluded: chain EH residue 297 VAL Chi-restraints excluded: chain EH residue 307 LEU Chi-restraints excluded: chain EH residue 343 SER Chi-restraints excluded: chain EK residue 46 ASP Chi-restraints excluded: chain EK residue 75 LEU Chi-restraints excluded: chain EK residue 86 ASP Chi-restraints excluded: chain EK residue 119 TYR Chi-restraints excluded: chain EK residue 120 SER Chi-restraints excluded: chain EK residue 159 LEU Chi-restraints excluded: chain EK residue 183 THR Chi-restraints excluded: chain EK residue 188 VAL Chi-restraints excluded: chain Ed residue 38 THR Chi-restraints excluded: chain Ed residue 72 THR Chi-restraints excluded: chain Ed residue 75 ASN Chi-restraints excluded: chain Ed residue 153 VAL Chi-restraints excluded: chain Ed residue 161 ILE Chi-restraints excluded: chain FC residue 64 LEU Chi-restraints excluded: chain FC residue 97 ASN Chi-restraints excluded: chain FC residue 134 VAL Chi-restraints excluded: chain FC residue 143 THR Chi-restraints excluded: chain FC residue 173 LYS Chi-restraints excluded: chain FC residue 178 ILE Chi-restraints excluded: chain FC residue 180 THR Chi-restraints excluded: chain FC residue 189 ASP Chi-restraints excluded: chain FC residue 211 LEU Chi-restraints excluded: chain FC residue 233 VAL Chi-restraints excluded: chain FD residue 31 ASN Chi-restraints excluded: chain FD residue 58 VAL Chi-restraints excluded: chain FD residue 63 THR Chi-restraints excluded: chain FD residue 69 ASN Chi-restraints excluded: chain FD residue 97 ARG Chi-restraints excluded: chain FD residue 108 VAL Chi-restraints excluded: chain FD residue 127 SER Chi-restraints excluded: chain FD residue 154 VAL Chi-restraints excluded: chain FH residue 293 SER Chi-restraints excluded: chain FH residue 309 ASN Chi-restraints excluded: chain FH residue 317 ASN Chi-restraints excluded: chain FH residue 340 MET Chi-restraints excluded: chain FK residue 43 CYS Chi-restraints excluded: chain FK residue 46 ASP Chi-restraints excluded: chain FK residue 49 CYS Chi-restraints excluded: chain FK residue 70 VAL Chi-restraints excluded: chain FK residue 81 SER Chi-restraints excluded: chain FK residue 86 ASP Chi-restraints excluded: chain FK residue 92 ASN Chi-restraints excluded: chain FK residue 95 SER Chi-restraints excluded: chain FK residue 115 THR Chi-restraints excluded: chain FK residue 119 TYR Chi-restraints excluded: chain FK residue 141 SER Chi-restraints excluded: chain FK residue 180 VAL Chi-restraints excluded: chain FK residue 181 GLU Chi-restraints excluded: chain FK residue 188 VAL Chi-restraints excluded: chain Fd residue 38 THR Chi-restraints excluded: chain Fd residue 63 THR Chi-restraints excluded: chain Fd residue 109 LEU Chi-restraints excluded: chain Fd residue 123 THR Chi-restraints excluded: chain Fd residue 157 ARG Chi-restraints excluded: chain GC residue 97 ASN Chi-restraints excluded: chain GC residue 99 LEU Chi-restraints excluded: chain GC residue 109 VAL Chi-restraints excluded: chain GC residue 116 THR Chi-restraints excluded: chain GC residue 117 LEU Chi-restraints excluded: chain GC residue 131 THR Chi-restraints excluded: chain GC residue 134 VAL Chi-restraints excluded: chain GC residue 136 LYS Chi-restraints excluded: chain GC residue 173 LYS Chi-restraints excluded: chain GC residue 178 ILE Chi-restraints excluded: chain GC residue 180 THR Chi-restraints excluded: chain GC residue 189 ASP Chi-restraints excluded: chain GC residue 190 GLN Chi-restraints excluded: chain GC residue 231 LEU Chi-restraints excluded: chain GC residue 234 THR Chi-restraints excluded: chain GC residue 239 GLU Chi-restraints excluded: chain GC residue 259 SER Chi-restraints excluded: chain GD residue 61 VAL Chi-restraints excluded: chain GD residue 63 THR Chi-restraints excluded: chain GD residue 86 ASP Chi-restraints excluded: chain GD residue 95 THR Chi-restraints excluded: chain GD residue 117 VAL Chi-restraints excluded: chain GH residue 276 SER Chi-restraints excluded: chain GH residue 297 VAL Chi-restraints excluded: chain GH residue 328 SER Chi-restraints excluded: chain GK residue 46 ASP Chi-restraints excluded: chain GK residue 53 ILE Chi-restraints excluded: chain GK residue 75 LEU Chi-restraints excluded: chain GK residue 92 ASN Chi-restraints excluded: chain GK residue 116 VAL Chi-restraints excluded: chain GK residue 127 LYS Chi-restraints excluded: chain GK residue 168 TYR Chi-restraints excluded: chain Gd residue 40 LYS Chi-restraints excluded: chain Gd residue 75 ASN Chi-restraints excluded: chain Gd residue 82 ARG Chi-restraints excluded: chain Gd residue 85 VAL Chi-restraints excluded: chain Gd residue 108 VAL Chi-restraints excluded: chain Gd residue 117 VAL Chi-restraints excluded: chain Gd residue 161 ILE Chi-restraints excluded: chain HC residue 153 MET Chi-restraints excluded: chain HC residue 180 THR Chi-restraints excluded: chain HC residue 189 ASP Chi-restraints excluded: chain HC residue 211 LEU Chi-restraints excluded: chain HC residue 257 VAL Chi-restraints excluded: chain HC residue 266 VAL Chi-restraints excluded: chain HD residue 61 VAL Chi-restraints excluded: chain HD residue 63 THR Chi-restraints excluded: chain HD residue 69 ASN Chi-restraints excluded: chain HD residue 70 THR Chi-restraints excluded: chain HD residue 85 VAL Chi-restraints excluded: chain HD residue 86 ASP Chi-restraints excluded: chain HD residue 95 THR Chi-restraints excluded: chain HD residue 115 VAL Chi-restraints excluded: chain HD residue 130 GLU Chi-restraints excluded: chain HD residue 146 HIS Chi-restraints excluded: chain HH residue 286 GLU Chi-restraints excluded: chain HH residue 297 VAL Chi-restraints excluded: chain HH residue 314 VAL Chi-restraints excluded: chain HH residue 317 ASN Chi-restraints excluded: chain HH residue 328 SER Chi-restraints excluded: chain HH residue 359 VAL Chi-restraints excluded: chain HK residue 46 ASP Chi-restraints excluded: chain HK residue 67 VAL Chi-restraints excluded: chain HK residue 95 SER Chi-restraints excluded: chain HK residue 116 VAL Chi-restraints excluded: chain HK residue 153 ILE Chi-restraints excluded: chain HK residue 168 TYR Chi-restraints excluded: chain HK residue 183 THR Chi-restraints excluded: chain HK residue 188 VAL Chi-restraints excluded: chain Hd residue 41 LEU Chi-restraints excluded: chain Hd residue 60 LYS Chi-restraints excluded: chain Hd residue 70 THR Chi-restraints excluded: chain Hd residue 85 VAL Chi-restraints excluded: chain Hd residue 91 ILE Chi-restraints excluded: chain Hd residue 117 VAL Chi-restraints excluded: chain Hd residue 144 SER Chi-restraints excluded: chain Hd residue 153 VAL Chi-restraints excluded: chain IC residue 126 ARG Chi-restraints excluded: chain IC residue 136 LYS Chi-restraints excluded: chain IC residue 149 GLN Chi-restraints excluded: chain IC residue 153 MET Chi-restraints excluded: chain IC residue 226 VAL Chi-restraints excluded: chain IC residue 231 LEU Chi-restraints excluded: chain ID residue 30 ILE Chi-restraints excluded: chain ID residue 39 ILE Chi-restraints excluded: chain ID residue 43 GLU Chi-restraints excluded: chain ID residue 61 VAL Chi-restraints excluded: chain ID residue 63 THR Chi-restraints excluded: chain ID residue 78 ASN Chi-restraints excluded: chain ID residue 108 VAL Chi-restraints excluded: chain ID residue 115 VAL Chi-restraints excluded: chain ID residue 146 HIS Chi-restraints excluded: chain ID residue 154 VAL Chi-restraints excluded: chain IH residue 281 LEU Chi-restraints excluded: chain IH residue 288 VAL Chi-restraints excluded: chain IH residue 297 VAL Chi-restraints excluded: chain IH residue 311 LYS Chi-restraints excluded: chain IH residue 316 THR Chi-restraints excluded: chain IH residue 318 LEU Chi-restraints excluded: chain IH residue 339 GLU Chi-restraints excluded: chain IH residue 340 MET Chi-restraints excluded: chain IH residue 359 VAL Chi-restraints excluded: chain IK residue 46 ASP Chi-restraints excluded: chain IK residue 70 VAL Chi-restraints excluded: chain IK residue 76 ILE Chi-restraints excluded: chain IK residue 107 LYS Chi-restraints excluded: chain IK residue 117 THR Chi-restraints excluded: chain IK residue 119 TYR Chi-restraints excluded: chain IK residue 124 VAL Chi-restraints excluded: chain IK residue 125 SER Chi-restraints excluded: chain IK residue 153 ILE Chi-restraints excluded: chain IK residue 159 LEU Chi-restraints excluded: chain IK residue 183 THR Chi-restraints excluded: chain Id residue 38 THR Chi-restraints excluded: chain Id residue 63 THR Chi-restraints excluded: chain Id residue 82 ARG Chi-restraints excluded: chain Id residue 127 SER Chi-restraints excluded: chain Id residue 153 VAL Chi-restraints excluded: chain JC residue 116 THR Chi-restraints excluded: chain JC residue 127 ILE Chi-restraints excluded: chain JC residue 143 THR Chi-restraints excluded: chain JC residue 156 VAL Chi-restraints excluded: chain JC residue 173 LYS Chi-restraints excluded: chain JC residue 175 ILE Chi-restraints excluded: chain JC residue 181 GLU Chi-restraints excluded: chain JC residue 182 ARG Chi-restraints excluded: chain JC residue 189 ASP Chi-restraints excluded: chain JC residue 190 GLN Chi-restraints excluded: chain JC residue 221 VAL Chi-restraints excluded: chain JC residue 228 HIS Chi-restraints excluded: chain JD residue 63 THR Chi-restraints excluded: chain JD residue 70 THR Chi-restraints excluded: chain JD residue 86 ASP Chi-restraints excluded: chain JD residue 100 LYS Chi-restraints excluded: chain JD residue 108 VAL Chi-restraints excluded: chain JD residue 115 VAL Chi-restraints excluded: chain JD residue 123 THR Chi-restraints excluded: chain JD residue 124 LYS Chi-restraints excluded: chain JD residue 153 VAL Chi-restraints excluded: chain JH residue 288 VAL Chi-restraints excluded: chain JH residue 297 VAL Chi-restraints excluded: chain JH residue 309 ASN Chi-restraints excluded: chain JH residue 314 VAL Chi-restraints excluded: chain JH residue 317 ASN Chi-restraints excluded: chain JH residue 318 LEU Chi-restraints excluded: chain JH residue 349 SER Chi-restraints excluded: chain JK residue 46 ASP Chi-restraints excluded: chain JK residue 92 ASN Chi-restraints excluded: chain JK residue 111 LYS Chi-restraints excluded: chain JK residue 117 THR Chi-restraints excluded: chain JK residue 119 TYR Chi-restraints excluded: chain JK residue 122 LYS Chi-restraints excluded: chain JK residue 169 THR Chi-restraints excluded: chain JK residue 181 GLU Chi-restraints excluded: chain JK residue 183 THR Chi-restraints excluded: chain Jd residue 43 GLU Chi-restraints excluded: chain Jd residue 53 LEU Chi-restraints excluded: chain Jd residue 73 ILE Chi-restraints excluded: chain Jd residue 91 ILE Chi-restraints excluded: chain Jd residue 117 VAL Chi-restraints excluded: chain Jd residue 154 VAL Chi-restraints excluded: chain Jd residue 161 ILE Chi-restraints excluded: chain KC residue 65 SER Chi-restraints excluded: chain KC residue 139 HIS Chi-restraints excluded: chain KC residue 143 THR Chi-restraints excluded: chain KC residue 175 ILE Chi-restraints excluded: chain KC residue 190 GLN Chi-restraints excluded: chain KC residue 246 VAL Chi-restraints excluded: chain KC residue 256 ASN Chi-restraints excluded: chain KC residue 266 VAL Chi-restraints excluded: chain KD residue 46 VAL Chi-restraints excluded: chain KD residue 54 GLU Chi-restraints excluded: chain KD residue 71 LEU Chi-restraints excluded: chain KD residue 85 VAL Chi-restraints excluded: chain KD residue 115 VAL Chi-restraints excluded: chain KD residue 119 ILE Chi-restraints excluded: chain KD residue 132 LEU Chi-restraints excluded: chain KD residue 136 ASP Chi-restraints excluded: chain KD residue 153 VAL Chi-restraints excluded: chain KH residue 288 VAL Chi-restraints excluded: chain KH residue 314 VAL Chi-restraints excluded: chain KH residue 317 ASN Chi-restraints excluded: chain KH residue 319 THR Chi-restraints excluded: chain KK residue 41 LEU Chi-restraints excluded: chain KK residue 46 ASP Chi-restraints excluded: chain KK residue 86 ASP Chi-restraints excluded: chain KK residue 117 THR Chi-restraints excluded: chain KK residue 151 SER Chi-restraints excluded: chain KK residue 182 ILE Chi-restraints excluded: chain KK residue 183 THR Chi-restraints excluded: chain Kd residue 75 ASN Chi-restraints excluded: chain Kd residue 85 VAL Chi-restraints excluded: chain Kd residue 126 GLU Chi-restraints excluded: chain Kd residue 144 SER Chi-restraints excluded: chain Kd residue 161 ILE Chi-restraints excluded: chain LC residue 62 THR Chi-restraints excluded: chain LC residue 64 LEU Chi-restraints excluded: chain LC residue 116 THR Chi-restraints excluded: chain LC residue 180 THR Chi-restraints excluded: chain LC residue 229 THR Chi-restraints excluded: chain LC residue 258 ASN Chi-restraints excluded: chain LD residue 30 ILE Chi-restraints excluded: chain LD residue 46 VAL Chi-restraints excluded: chain LD residue 61 VAL Chi-restraints excluded: chain LD residue 63 THR Chi-restraints excluded: chain LD residue 108 VAL Chi-restraints excluded: chain LD residue 115 VAL Chi-restraints excluded: chain LD residue 123 THR Chi-restraints excluded: chain LD residue 124 LYS Chi-restraints excluded: chain LD residue 154 VAL Chi-restraints excluded: chain LH residue 286 GLU Chi-restraints excluded: chain LH residue 288 VAL Chi-restraints excluded: chain LH residue 317 ASN Chi-restraints excluded: chain LH residue 322 SER Chi-restraints excluded: chain LH residue 340 MET Chi-restraints excluded: chain LH residue 342 LYS Chi-restraints excluded: chain LK residue 41 LEU Chi-restraints excluded: chain LK residue 46 ASP Chi-restraints excluded: chain LK residue 67 VAL Chi-restraints excluded: chain LK residue 70 VAL Chi-restraints excluded: chain LK residue 76 ILE Chi-restraints excluded: chain LK residue 86 ASP Chi-restraints excluded: chain LK residue 107 LYS Chi-restraints excluded: chain LK residue 159 LEU Chi-restraints excluded: chain LK residue 168 TYR Chi-restraints excluded: chain LK residue 183 THR Chi-restraints excluded: chain LK residue 188 VAL Chi-restraints excluded: chain Ld residue 63 THR Chi-restraints excluded: chain Ld residue 75 ASN Chi-restraints excluded: chain Ld residue 78 ASN Chi-restraints excluded: chain Ld residue 121 ILE Chi-restraints excluded: chain Ld residue 154 VAL Chi-restraints excluded: chain MC residue 98 SER Chi-restraints excluded: chain MC residue 99 LEU Chi-restraints excluded: chain MC residue 134 VAL Chi-restraints excluded: chain MC residue 143 THR Chi-restraints excluded: chain MC residue 177 CYS Chi-restraints excluded: chain MC residue 228 HIS Chi-restraints excluded: chain MC residue 246 VAL Chi-restraints excluded: chain MC residue 258 ASN Chi-restraints excluded: chain MD residue 30 ILE Chi-restraints excluded: chain MD residue 63 THR Chi-restraints excluded: chain MD residue 67 LYS Chi-restraints excluded: chain MD residue 69 ASN Chi-restraints excluded: chain MD residue 72 THR Chi-restraints excluded: chain MD residue 85 VAL Chi-restraints excluded: chain MD residue 95 THR Chi-restraints excluded: chain MD residue 108 VAL Chi-restraints excluded: chain MD residue 115 VAL Chi-restraints excluded: chain MD residue 117 VAL Chi-restraints excluded: chain MD residue 146 HIS Chi-restraints excluded: chain MD residue 150 ASN Chi-restraints excluded: chain MH residue 288 VAL Chi-restraints excluded: chain MH residue 297 VAL Chi-restraints excluded: chain MH residue 307 LEU Chi-restraints excluded: chain MH residue 317 ASN Chi-restraints excluded: chain MH residue 322 SER Chi-restraints excluded: chain MH residue 328 SER Chi-restraints excluded: chain MH residue 336 HIS Chi-restraints excluded: chain MH residue 346 LEU Chi-restraints excluded: chain MK residue 46 ASP Chi-restraints excluded: chain MK residue 50 ASP Chi-restraints excluded: chain MK residue 92 ASN Chi-restraints excluded: chain MK residue 95 SER Chi-restraints excluded: chain MK residue 119 TYR Chi-restraints excluded: chain MK residue 120 SER Chi-restraints excluded: chain MK residue 132 LEU Chi-restraints excluded: chain MK residue 183 THR Chi-restraints excluded: chain MK residue 188 VAL Chi-restraints excluded: chain Md residue 38 THR Chi-restraints excluded: chain Md residue 53 LEU Chi-restraints excluded: chain Md residue 75 ASN Chi-restraints excluded: chain Md residue 82 ARG Chi-restraints excluded: chain Md residue 126 GLU Chi-restraints excluded: chain Md residue 157 ARG Chi-restraints excluded: chain N residue 134 MET Chi-restraints excluded: chain O residue 125 LEU Chi-restraints excluded: chain O residue 143 ILE Chi-restraints excluded: chain O residue 150 ASN Chi-restraints excluded: chain O residue 154 LEU Chi-restraints excluded: chain O residue 216 ASP Chi-restraints excluded: chain P residue 119 TYR Chi-restraints excluded: chain P residue 134 MET Chi-restraints excluded: chain P residue 136 SER Chi-restraints excluded: chain P residue 140 LEU Chi-restraints excluded: chain P residue 165 VAL Chi-restraints excluded: chain P residue 211 LYS Chi-restraints excluded: chain Q residue 117 VAL Chi-restraints excluded: chain Q residue 119 TYR Chi-restraints excluded: chain Q residue 129 THR Chi-restraints excluded: chain Q residue 143 ILE Chi-restraints excluded: chain Q residue 162 THR Chi-restraints excluded: chain Q residue 172 VAL Chi-restraints excluded: chain Q residue 211 LYS Chi-restraints excluded: chain R residue 124 THR Chi-restraints excluded: chain R residue 130 ASP Chi-restraints excluded: chain R residue 134 MET Chi-restraints excluded: chain R residue 139 ARG Chi-restraints excluded: chain R residue 143 ILE Chi-restraints excluded: chain R residue 182 SER Chi-restraints excluded: chain R residue 210 ASP Chi-restraints excluded: chain S residue 162 THR Chi-restraints excluded: chain T residue 101 SER Chi-restraints excluded: chain T residue 118 GLU Chi-restraints excluded: chain T residue 119 TYR Chi-restraints excluded: chain T residue 143 ILE Chi-restraints excluded: chain T residue 189 MET Chi-restraints excluded: chain T residue 196 ASN Chi-restraints excluded: chain T residue 221 HIS Chi-restraints excluded: chain U residue 100 ASP Chi-restraints excluded: chain U residue 134 MET Chi-restraints excluded: chain U residue 143 ILE Chi-restraints excluded: chain U residue 169 THR Chi-restraints excluded: chain U residue 216 ASP Chi-restraints excluded: chain V residue 111 LYS Chi-restraints excluded: chain V residue 143 ILE Chi-restraints excluded: chain V residue 162 THR Chi-restraints excluded: chain V residue 172 VAL Chi-restraints excluded: chain V residue 174 SER Chi-restraints excluded: chain V residue 211 LYS Chi-restraints excluded: chain W residue 130 ASP Chi-restraints excluded: chain W residue 131 LYS Chi-restraints excluded: chain W residue 143 ILE Chi-restraints excluded: chain W residue 155 LEU Chi-restraints excluded: chain X residue 108 ASP Chi-restraints excluded: chain X residue 114 ILE Chi-restraints excluded: chain X residue 119 TYR Chi-restraints excluded: chain X residue 130 ASP Chi-restraints excluded: chain X residue 143 ILE Chi-restraints excluded: chain X residue 155 LEU Chi-restraints excluded: chain X residue 162 THR Chi-restraints excluded: chain X residue 230 GLU Chi-restraints excluded: chain Y residue 125 LEU Chi-restraints excluded: chain Y residue 126 ILE Chi-restraints excluded: chain Y residue 130 ASP Chi-restraints excluded: chain Y residue 151 VAL Chi-restraints excluded: chain Y residue 165 VAL Chi-restraints excluded: chain Y residue 172 VAL Chi-restraints excluded: chain Y residue 226 ASN Chi-restraints excluded: chain Z residue 119 TYR Chi-restraints excluded: chain Z residue 130 ASP Chi-restraints excluded: chain Z residue 143 ILE Chi-restraints excluded: chain Z residue 165 VAL Chi-restraints excluded: chain Z residue 172 VAL Chi-restraints excluded: chain Z residue 181 LEU Chi-restraints excluded: chain Z residue 203 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1801 random chunks: chunk 1449 optimal weight: 0.9990 chunk 988 optimal weight: 9.9990 chunk 25 optimal weight: 10.0000 chunk 1296 optimal weight: 10.0000 chunk 718 optimal weight: 0.9990 chunk 1485 optimal weight: 50.0000 chunk 1203 optimal weight: 20.0000 chunk 2 optimal weight: 10.0000 chunk 888 optimal weight: 10.0000 chunk 1562 optimal weight: 4.9990 chunk 439 optimal weight: 1.9990 overall best weight: 3.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** AC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BC 103 HIS BH 317 ASN BK 61 ASN Bd 32 ASN CK 147 GLN Cd 138 GLN ** DC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** DD 146 HIS DH 351 HIS EC 118 ASN EH 356 GLN Ed 138 GLN FC 103 HIS FC 190 GLN ** FH 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** GC 69 GLN GC 103 HIS ** HC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** HD 32 ASN ** HH 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** HH 336 HIS ** IC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** IH 351 HIS Id 138 GLN JD 69 ASN Jd 31 ASN ** Jd 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** KD 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** KH 341 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Kd 138 GLN LD 69 ASN Md 138 GLN Md 146 HIS N 115 GLN O 110 GLN P 110 GLN ** P 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 226 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 112 GLN ** U 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 150 ASN ** U 171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 110 GLN Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7355 moved from start: 0.2897 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.138 126538 Z= 0.477 Angle : 0.832 11.730 173154 Z= 0.413 Chirality : 0.045 0.240 21355 Planarity : 0.004 0.056 22853 Dihedral : 6.543 59.685 19922 Min Nonbonded Distance : 2.014 Molprobity Statistics. All-atom Clashscore : 17.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.13 % Favored : 93.87 % Rotamer: Outliers : 8.80 % Allowed : 27.76 % Favored : 63.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.45 (0.08), residues: 10816 helix: 0.84 (0.08), residues: 3822 sheet: -0.45 (0.11), residues: 2093 loop : -1.10 (0.09), residues: 4901 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRPBD 87 HIS 0.008 0.001 HIS O 177 PHE 0.028 0.002 PHELD 106 TYR 0.031 0.003 TYRHK 123 ARG 0.008 0.001 ARGHH 294 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21632 Ramachandran restraints generated. 10816 Oldfield, 0 Emsley, 10816 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21632 Ramachandran restraints generated. 10816 Oldfield, 0 Emsley, 10816 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3576 residues out of total 9399 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 827 poor density : 2749 time to evaluate : 8.631 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: AC 77 LYS cc_start: 0.9438 (tttt) cc_final: 0.8903 (tttp) REVERT: AC 81 GLU cc_start: 0.8941 (mt-10) cc_final: 0.8691 (mm-30) REVERT: AC 123 GLN cc_start: 0.9001 (mt0) cc_final: 0.8623 (mm-40) REVERT: AC 136 LYS cc_start: 0.9200 (mmmm) cc_final: 0.8968 (mtmt) REVERT: AC 185 LYS cc_start: 0.9309 (mtmm) cc_final: 0.8834 (mttp) REVERT: AC 190 GLN cc_start: 0.8993 (OUTLIER) cc_final: 0.8514 (tm-30) REVERT: AD 54 GLU cc_start: 0.8861 (mt-10) cc_final: 0.8476 (mp0) REVERT: AD 55 MET cc_start: 0.8355 (ttp) cc_final: 0.7694 (ttp) REVERT: AD 107 ARG cc_start: 0.8581 (mtm110) cc_final: 0.8139 (mtp85) REVERT: AD 109 LEU cc_start: 0.9115 (tp) cc_final: 0.8767 (tt) REVERT: AD 134 ASP cc_start: 0.9319 (t0) cc_final: 0.9007 (t0) REVERT: AD 136 ASP cc_start: 0.9021 (t0) cc_final: 0.8778 (t0) REVERT: AD 152 GLN cc_start: 0.9116 (mt0) cc_final: 0.8829 (pp30) REVERT: AH 278 ASN cc_start: 0.8636 (t0) cc_final: 0.8109 (t0) REVERT: AH 329 MET cc_start: 0.8619 (mtt) cc_final: 0.8382 (mtt) REVERT: AH 353 LYS cc_start: 0.9287 (tptp) cc_final: 0.8818 (tppp) REVERT: AK 55 LYS cc_start: 0.9088 (ttmm) cc_final: 0.8681 (tttp) REVERT: AK 59 ASP cc_start: 0.8954 (m-30) cc_final: 0.8587 (m-30) REVERT: AK 66 LYS cc_start: 0.8822 (ttmm) cc_final: 0.8454 (ttmm) REVERT: AK 86 ASP cc_start: 0.8949 (OUTLIER) cc_final: 0.8696 (p0) REVERT: AK 91 LEU cc_start: 0.8528 (OUTLIER) cc_final: 0.8172 (tp) REVERT: AK 100 ASN cc_start: 0.8584 (m-40) cc_final: 0.8245 (m110) REVERT: AK 122 LYS cc_start: 0.9385 (mttp) cc_final: 0.8662 (tptp) REVERT: AK 168 TYR cc_start: 0.8364 (t80) cc_final: 0.7904 (t80) REVERT: Ad 36 ASP cc_start: 0.8723 (t0) cc_final: 0.8521 (t0) REVERT: Ad 54 GLU cc_start: 0.8315 (pp20) cc_final: 0.8106 (pp20) REVERT: Ad 79 LEU cc_start: 0.9595 (tp) cc_final: 0.9267 (tp) REVERT: Ad 93 GLU cc_start: 0.9015 (mm-30) cc_final: 0.8327 (tp30) REVERT: BC 60 LYS cc_start: 0.8424 (pttm) cc_final: 0.8071 (ptpp) REVERT: BC 77 LYS cc_start: 0.9444 (tttt) cc_final: 0.8595 (tttp) REVERT: BC 81 GLU cc_start: 0.8708 (mt-10) cc_final: 0.8316 (mp0) REVERT: BC 150 TYR cc_start: 0.9353 (m-80) cc_final: 0.8812 (m-10) REVERT: BC 155 TYR cc_start: 0.9176 (t80) cc_final: 0.8897 (t80) REVERT: BC 182 ARG cc_start: 0.8658 (ttm110) cc_final: 0.7869 (ttm110) REVERT: BC 185 LYS cc_start: 0.9222 (mtmm) cc_final: 0.8831 (mtmm) REVERT: BC 190 GLN cc_start: 0.9273 (tt0) cc_final: 0.8873 (tp40) REVERT: BC 199 ILE cc_start: 0.9412 (OUTLIER) cc_final: 0.9186 (mt) REVERT: BC 203 LYS cc_start: 0.9371 (ttpp) cc_final: 0.8912 (ttmm) REVERT: BC 228 HIS cc_start: 0.8401 (OUTLIER) cc_final: 0.7504 (p90) REVERT: BD 35 ASP cc_start: 0.8358 (t0) cc_final: 0.8007 (t70) REVERT: BD 43 GLU cc_start: 0.9086 (OUTLIER) cc_final: 0.8561 (mt-10) REVERT: BD 54 GLU cc_start: 0.8885 (mt-10) cc_final: 0.8371 (mt-10) REVERT: BD 79 LEU cc_start: 0.9403 (mt) cc_final: 0.8963 (mt) REVERT: BD 80 GLN cc_start: 0.9395 (mm110) cc_final: 0.8826 (mp10) REVERT: BD 87 TRP cc_start: 0.8988 (OUTLIER) cc_final: 0.8280 (t-100) REVERT: BD 128 LEU cc_start: 0.9481 (pt) cc_final: 0.9068 (pt) REVERT: BH 278 ASN cc_start: 0.8570 (t0) cc_final: 0.8200 (t0) REVERT: BH 281 LEU cc_start: 0.9317 (mt) cc_final: 0.9077 (mt) REVERT: BH 312 MET cc_start: 0.9069 (ptp) cc_final: 0.8844 (ptp) REVERT: BH 339 GLU cc_start: 0.8249 (tt0) cc_final: 0.7404 (tt0) REVERT: BH 360 GLU cc_start: 0.8421 (mp0) cc_final: 0.7759 (mp0) REVERT: BK 122 LYS cc_start: 0.8865 (mttp) cc_final: 0.8365 (tptp) REVERT: BK 129 GLU cc_start: 0.8567 (tp30) cc_final: 0.7999 (tp30) REVERT: BK 181 GLU cc_start: 0.8529 (pm20) cc_final: 0.7722 (pm20) REVERT: Bd 54 GLU cc_start: 0.8246 (pp20) cc_final: 0.8036 (pp20) REVERT: Bd 55 MET cc_start: 0.9144 (tmm) cc_final: 0.8567 (tmm) REVERT: Bd 59 GLU cc_start: 0.9102 (mt-10) cc_final: 0.8502 (mt-10) REVERT: Bd 63 THR cc_start: 0.8375 (OUTLIER) cc_final: 0.8025 (p) REVERT: Bd 93 GLU cc_start: 0.8938 (tt0) cc_final: 0.8438 (tm-30) REVERT: Bd 94 LEU cc_start: 0.9721 (tp) cc_final: 0.9463 (tp) REVERT: Bd 114 SER cc_start: 0.8762 (m) cc_final: 0.8427 (t) REVERT: Bd 126 GLU cc_start: 0.8935 (tt0) cc_final: 0.8311 (tt0) REVERT: Bd 127 SER cc_start: 0.9250 (OUTLIER) cc_final: 0.8910 (p) REVERT: Bd 134 ASP cc_start: 0.8996 (p0) cc_final: 0.8595 (p0) REVERT: Bd 152 GLN cc_start: 0.8408 (mm-40) cc_final: 0.8131 (mm-40) REVERT: Bd 157 ARG cc_start: 0.9176 (OUTLIER) cc_final: 0.8328 (mtt90) REVERT: CC 77 LYS cc_start: 0.9321 (tttt) cc_final: 0.8995 (tttp) REVERT: CC 81 GLU cc_start: 0.8598 (mt-10) cc_final: 0.8323 (mt-10) REVERT: CC 86 GLN cc_start: 0.9210 (mm-40) cc_final: 0.8027 (mm-40) REVERT: CC 95 ASP cc_start: 0.8827 (t0) cc_final: 0.8499 (t0) REVERT: CC 123 GLN cc_start: 0.9483 (mt0) cc_final: 0.9118 (mp10) REVERT: CC 136 LYS cc_start: 0.9253 (mtmm) cc_final: 0.8903 (mtmm) REVERT: CC 180 THR cc_start: 0.8866 (OUTLIER) cc_final: 0.8507 (p) REVERT: CC 181 GLU cc_start: 0.8556 (tm-30) cc_final: 0.7711 (tm-30) REVERT: CC 182 ARG cc_start: 0.8662 (ttm110) cc_final: 0.8194 (ttm110) REVERT: CC 185 LYS cc_start: 0.8823 (mtmm) cc_final: 0.7573 (mtmm) REVERT: CC 203 LYS cc_start: 0.9298 (ttpp) cc_final: 0.9069 (mtpp) REVERT: CC 225 TYR cc_start: 0.7779 (t80) cc_final: 0.7489 (t80) REVERT: CC 239 GLU cc_start: 0.8976 (tt0) cc_final: 0.8577 (tt0) REVERT: CC 254 GLU cc_start: 0.9388 (pt0) cc_final: 0.8533 (pm20) REVERT: CD 27 LYS cc_start: 0.9196 (mmmm) cc_final: 0.8753 (mmtp) REVERT: CD 54 GLU cc_start: 0.8724 (mt-10) cc_final: 0.7888 (mt-10) REVERT: CD 68 ASP cc_start: 0.9400 (p0) cc_final: 0.9101 (p0) REVERT: CD 92 GLU cc_start: 0.9199 (pm20) cc_final: 0.8863 (pm20) REVERT: CD 93 GLU cc_start: 0.8440 (tp30) cc_final: 0.8185 (tp30) REVERT: CD 105 ARG cc_start: 0.9020 (ttm110) cc_final: 0.8639 (tpp80) REVERT: CD 124 LYS cc_start: 0.9427 (mtmm) cc_final: 0.9159 (mmmt) REVERT: CD 126 GLU cc_start: 0.9044 (tp30) cc_final: 0.8744 (tp30) REVERT: CH 278 ASN cc_start: 0.8348 (t0) cc_final: 0.7690 (t0) REVERT: CH 279 ASP cc_start: 0.9203 (p0) cc_final: 0.8924 (p0) REVERT: CH 286 GLU cc_start: 0.9005 (mm-30) cc_final: 0.8608 (mt-10) REVERT: CH 297 VAL cc_start: 0.9419 (OUTLIER) cc_final: 0.8960 (m) REVERT: CH 311 LYS cc_start: 0.9436 (mmtm) cc_final: 0.9067 (mmmm) REVERT: CH 312 MET cc_start: 0.8627 (ptp) cc_final: 0.8400 (ptp) REVERT: CH 313 TYR cc_start: 0.9273 (m-80) cc_final: 0.8731 (m-80) REVERT: CH 329 MET cc_start: 0.7962 (mtt) cc_final: 0.7686 (mtt) REVERT: CH 339 GLU cc_start: 0.8670 (tt0) cc_final: 0.8158 (tt0) REVERT: CH 353 LYS cc_start: 0.9364 (OUTLIER) cc_final: 0.8436 (tppp) REVERT: CH 360 GLU cc_start: 0.8210 (mp0) cc_final: 0.7723 (mp0) REVERT: CK 55 LYS cc_start: 0.9308 (ttmm) cc_final: 0.8877 (tttp) REVERT: CK 56 MET cc_start: 0.9319 (ptm) cc_final: 0.9053 (ptm) REVERT: CK 63 LYS cc_start: 0.9131 (mtpp) cc_final: 0.8848 (mtmm) REVERT: CK 86 ASP cc_start: 0.8973 (OUTLIER) cc_final: 0.8606 (p0) REVERT: CK 101 GLU cc_start: 0.8527 (pt0) cc_final: 0.8193 (pm20) REVERT: CK 107 LYS cc_start: 0.9559 (mtmt) cc_final: 0.9299 (mttp) REVERT: CK 108 GLN cc_start: 0.9543 (mm-40) cc_final: 0.9089 (mm-40) REVERT: CK 157 GLN cc_start: 0.8995 (pt0) cc_final: 0.8316 (pm20) REVERT: Cd 43 GLU cc_start: 0.8702 (pp20) cc_final: 0.8318 (pp20) REVERT: Cd 54 GLU cc_start: 0.8995 (pp20) cc_final: 0.8631 (pp20) REVERT: Cd 55 MET cc_start: 0.9396 (tmm) cc_final: 0.8643 (tmm) REVERT: Cd 130 GLU cc_start: 0.8942 (mm-30) cc_final: 0.8537 (mm-30) REVERT: Cd 138 GLN cc_start: 0.9112 (OUTLIER) cc_final: 0.8813 (tt0) REVERT: Cd 152 GLN cc_start: 0.9194 (mp10) cc_final: 0.8615 (mm110) REVERT: Cd 155 GLU cc_start: 0.7270 (pt0) cc_final: 0.6758 (pt0) REVERT: DC 81 GLU cc_start: 0.9040 (mt-10) cc_final: 0.8839 (mt-10) REVERT: DC 133 LYS cc_start: 0.8833 (tttm) cc_final: 0.8477 (tttp) REVERT: DC 136 LYS cc_start: 0.9295 (mtmt) cc_final: 0.9025 (mtmt) REVERT: DC 181 GLU cc_start: 0.8865 (tm-30) cc_final: 0.8140 (tm-30) REVERT: DC 182 ARG cc_start: 0.8421 (ttm110) cc_final: 0.8135 (ttm110) REVERT: DC 185 LYS cc_start: 0.8860 (ptpp) cc_final: 0.8140 (mtmm) REVERT: DC 190 GLN cc_start: 0.8821 (tm-30) cc_final: 0.8464 (tm-30) REVERT: DC 203 LYS cc_start: 0.9630 (ttpp) cc_final: 0.9388 (ttmm) REVERT: DC 214 LYS cc_start: 0.9289 (ttpt) cc_final: 0.8483 (ttmm) REVERT: DD 40 LYS cc_start: 0.8479 (tttt) cc_final: 0.7806 (tttm) REVERT: DD 43 GLU cc_start: 0.8454 (mt-10) cc_final: 0.6937 (mt-10) REVERT: DD 50 ASP cc_start: 0.8413 (p0) cc_final: 0.7472 (p0) REVERT: DD 54 GLU cc_start: 0.8522 (OUTLIER) cc_final: 0.8239 (mp0) REVERT: DD 57 LYS cc_start: 0.9441 (mttt) cc_final: 0.9094 (mttt) REVERT: DD 59 GLU cc_start: 0.7566 (mt-10) cc_final: 0.7282 (mt-10) REVERT: DD 68 ASP cc_start: 0.8806 (p0) cc_final: 0.8312 (p0) REVERT: DD 124 LYS cc_start: 0.8832 (mmmt) cc_final: 0.8297 (mmmt) REVERT: DD 126 GLU cc_start: 0.8395 (tm-30) cc_final: 0.7758 (tm-30) REVERT: DD 130 GLU cc_start: 0.9077 (mt-10) cc_final: 0.8864 (mt-10) REVERT: DD 134 ASP cc_start: 0.9200 (t0) cc_final: 0.8703 (t0) REVERT: DD 136 ASP cc_start: 0.8737 (t70) cc_final: 0.8426 (t0) REVERT: DD 141 LYS cc_start: 0.9217 (mmmt) cc_final: 0.8984 (mmmt) REVERT: DH 278 ASN cc_start: 0.8960 (t0) cc_final: 0.8135 (t0) REVERT: DH 286 GLU cc_start: 0.8713 (OUTLIER) cc_final: 0.8175 (mt-10) REVERT: DH 311 LYS cc_start: 0.9295 (mttm) cc_final: 0.8957 (mttm) REVERT: DH 312 MET cc_start: 0.9193 (ptp) cc_final: 0.8853 (ptp) REVERT: DH 356 GLN cc_start: 0.9165 (mt0) cc_final: 0.8837 (mt0) REVERT: DK 62 LYS cc_start: 0.9598 (mttt) cc_final: 0.9122 (mtmt) REVERT: DK 101 GLU cc_start: 0.8751 (tm-30) cc_final: 0.8226 (tm-30) REVERT: DK 153 ILE cc_start: 0.8914 (OUTLIER) cc_final: 0.8624 (mt) REVERT: Dd 54 GLU cc_start: 0.8330 (pp20) cc_final: 0.7674 (pp20) REVERT: Dd 55 MET cc_start: 0.9219 (tmm) cc_final: 0.8344 (tmm) REVERT: Dd 59 GLU cc_start: 0.8810 (mt-10) cc_final: 0.8054 (mt-10) REVERT: Dd 105 ARG cc_start: 0.8439 (ttp-110) cc_final: 0.8218 (ptm-80) REVERT: Dd 126 GLU cc_start: 0.8749 (mm-30) cc_final: 0.8343 (mm-30) REVERT: Dd 136 ASP cc_start: 0.9267 (t0) cc_final: 0.8820 (t0) REVERT: Dd 138 GLN cc_start: 0.9317 (tt0) cc_final: 0.8878 (tt0) REVERT: EC 60 LYS cc_start: 0.8405 (pttm) cc_final: 0.8023 (ptpp) REVERT: EC 65 SER cc_start: 0.9052 (m) cc_final: 0.8550 (p) REVERT: EC 123 GLN cc_start: 0.9207 (mm-40) cc_final: 0.8984 (mp10) REVERT: EC 149 GLN cc_start: 0.9183 (mt0) cc_final: 0.8948 (mt0) REVERT: EC 185 LYS cc_start: 0.9469 (mtmm) cc_final: 0.9172 (mtmm) REVERT: EC 199 ILE cc_start: 0.8770 (mt) cc_final: 0.8410 (mm) REVERT: EC 209 MET cc_start: 0.9303 (OUTLIER) cc_final: 0.9055 (mtm) REVERT: EC 218 MET cc_start: 0.8739 (mtm) cc_final: 0.8091 (ttm) REVERT: EC 258 ASN cc_start: 0.8732 (OUTLIER) cc_final: 0.7762 (p0) REVERT: ED 31 ASN cc_start: 0.9250 (OUTLIER) cc_final: 0.8837 (p0) REVERT: ED 50 ASP cc_start: 0.8881 (p0) cc_final: 0.8598 (p0) REVERT: ED 54 GLU cc_start: 0.8792 (mt-10) cc_final: 0.8557 (mp0) REVERT: ED 57 LYS cc_start: 0.9283 (ttmt) cc_final: 0.9013 (mttt) REVERT: ED 136 ASP cc_start: 0.8708 (t70) cc_final: 0.8396 (t0) REVERT: ED 141 LYS cc_start: 0.9144 (mmmt) cc_final: 0.8904 (mmmt) REVERT: ED 152 GLN cc_start: 0.8585 (mm-40) cc_final: 0.8310 (mm-40) REVERT: EH 279 ASP cc_start: 0.9282 (m-30) cc_final: 0.9049 (m-30) REVERT: EH 353 LYS cc_start: 0.9290 (tptp) cc_final: 0.9088 (tppp) REVERT: EH 355 MET cc_start: 0.9111 (mtp) cc_final: 0.8745 (mtp) REVERT: EK 56 MET cc_start: 0.8721 (OUTLIER) cc_final: 0.8269 (ptp) REVERT: EK 62 LYS cc_start: 0.9580 (mttt) cc_final: 0.9238 (mtmt) REVERT: EK 91 LEU cc_start: 0.9464 (mt) cc_final: 0.9075 (mm) REVERT: EK 147 GLN cc_start: 0.9293 (tp40) cc_final: 0.8929 (tp40) REVERT: EK 181 GLU cc_start: 0.6670 (pm20) cc_final: 0.5705 (pm20) REVERT: Ed 32 ASN cc_start: 0.9355 (m-40) cc_final: 0.8852 (m110) REVERT: Ed 55 MET cc_start: 0.9171 (tmm) cc_final: 0.8821 (tmm) REVERT: Ed 59 GLU cc_start: 0.9227 (mt-10) cc_final: 0.8719 (mt-10) REVERT: Ed 138 GLN cc_start: 0.9232 (OUTLIER) cc_final: 0.8834 (tt0) REVERT: FC 61 GLU cc_start: 0.8168 (tm-30) cc_final: 0.7663 (tm-30) REVERT: FC 77 LYS cc_start: 0.9102 (tttt) cc_final: 0.8675 (ttpp) REVERT: FC 86 GLN cc_start: 0.9354 (mm-40) cc_final: 0.8523 (mm-40) REVERT: FC 123 GLN cc_start: 0.9171 (mm-40) cc_final: 0.8743 (mm-40) REVERT: FC 133 LYS cc_start: 0.9335 (tttm) cc_final: 0.8807 (tttp) REVERT: FC 182 ARG cc_start: 0.8354 (ttm110) cc_final: 0.7850 (ttm110) REVERT: FC 211 LEU cc_start: 0.9650 (OUTLIER) cc_final: 0.9338 (tt) REVERT: FD 27 LYS cc_start: 0.9139 (mmmm) cc_final: 0.8398 (mptt) REVERT: FD 33 PRO cc_start: 0.8659 (Cg_exo) cc_final: 0.8400 (Cg_endo) REVERT: FD 35 ASP cc_start: 0.8483 (t0) cc_final: 0.8167 (t70) REVERT: FD 78 ASN cc_start: 0.9363 (m-40) cc_final: 0.9113 (p0) REVERT: FD 82 ARG cc_start: 0.9179 (tpp80) cc_final: 0.8616 (tpp80) REVERT: FD 95 THR cc_start: 0.8827 (OUTLIER) cc_final: 0.8596 (p) REVERT: FD 111 LYS cc_start: 0.8640 (mmtm) cc_final: 0.8322 (pttm) REVERT: FD 126 GLU cc_start: 0.8547 (tm-30) cc_final: 0.8317 (tm-30) REVERT: FD 133 ARG cc_start: 0.8878 (ttt-90) cc_final: 0.8090 (ttt-90) REVERT: FD 136 ASP cc_start: 0.9107 (t0) cc_final: 0.8860 (t0) REVERT: FH 278 ASN cc_start: 0.7752 (t0) cc_final: 0.7362 (t0) REVERT: FH 309 ASN cc_start: 0.9517 (OUTLIER) cc_final: 0.9194 (p0) REVERT: FH 311 LYS cc_start: 0.8936 (mttm) cc_final: 0.8592 (mmmm) REVERT: FH 329 MET cc_start: 0.8157 (mtt) cc_final: 0.7916 (mtt) REVERT: FH 339 GLU cc_start: 0.8767 (tt0) cc_final: 0.8442 (tt0) REVERT: FH 341 GLN cc_start: 0.8659 (mm-40) cc_final: 0.8170 (mm-40) REVERT: FH 355 MET cc_start: 0.9051 (mtm) cc_final: 0.8724 (mtp) REVERT: FK 55 LYS cc_start: 0.9419 (ttmm) cc_final: 0.8974 (ttmm) REVERT: FK 59 ASP cc_start: 0.8926 (m-30) cc_final: 0.8632 (m-30) REVERT: FK 86 ASP cc_start: 0.8983 (OUTLIER) cc_final: 0.8661 (p0) REVERT: FK 101 GLU cc_start: 0.8515 (tp30) cc_final: 0.8315 (tp30) REVERT: FK 129 GLU cc_start: 0.8620 (tp30) cc_final: 0.8214 (tm-30) REVERT: FK 157 GLN cc_start: 0.8664 (pt0) cc_final: 0.8077 (pm20) REVERT: FK 180 VAL cc_start: 0.9343 (OUTLIER) cc_final: 0.9019 (p) REVERT: FK 181 GLU cc_start: 0.8227 (OUTLIER) cc_final: 0.7724 (pm20) REVERT: Fd 55 MET cc_start: 0.9478 (tmm) cc_final: 0.9251 (ppp) REVERT: Fd 94 LEU cc_start: 0.9397 (tp) cc_final: 0.8964 (tp) REVERT: Fd 126 GLU cc_start: 0.8135 (pm20) cc_final: 0.7917 (pm20) REVERT: Fd 138 GLN cc_start: 0.9315 (tt0) cc_final: 0.9092 (tt0) REVERT: Fd 157 ARG cc_start: 0.8718 (OUTLIER) cc_final: 0.7364 (mtp85) REVERT: GC 77 LYS cc_start: 0.9550 (tttt) cc_final: 0.9266 (tttm) REVERT: GC 81 GLU cc_start: 0.8615 (mt-10) cc_final: 0.8405 (mt-10) REVERT: GC 123 GLN cc_start: 0.9214 (mt0) cc_final: 0.9011 (mp10) REVERT: GC 136 LYS cc_start: 0.9207 (OUTLIER) cc_final: 0.8721 (mmmm) REVERT: GC 155 TYR cc_start: 0.8986 (t80) cc_final: 0.8624 (t80) REVERT: GC 179 TYR cc_start: 0.9125 (m-80) cc_final: 0.8885 (m-10) REVERT: GC 182 ARG cc_start: 0.8422 (ttm110) cc_final: 0.7883 (ttm110) REVERT: GC 185 LYS cc_start: 0.8959 (mtmm) cc_final: 0.8689 (mttp) REVERT: GC 190 GLN cc_start: 0.8552 (OUTLIER) cc_final: 0.7952 (tm-30) REVERT: GC 203 LYS cc_start: 0.9304 (ttpp) cc_final: 0.8988 (ttmm) REVERT: GD 26 LYS cc_start: 0.8909 (ptmt) cc_final: 0.8317 (ptmt) REVERT: GD 27 LYS cc_start: 0.9057 (mttp) cc_final: 0.8542 (mmmm) REVERT: GD 43 GLU cc_start: 0.8689 (mt-10) cc_final: 0.7855 (mt-10) REVERT: GD 105 ARG cc_start: 0.8601 (ttm110) cc_final: 0.8241 (mtm180) REVERT: GD 126 GLU cc_start: 0.8388 (tm-30) cc_final: 0.8157 (tm-30) REVERT: GD 136 ASP cc_start: 0.8598 (t70) cc_final: 0.8230 (t0) REVERT: GD 137 TYR cc_start: 0.9011 (t80) cc_final: 0.8361 (t80) REVERT: GH 278 ASN cc_start: 0.9172 (t0) cc_final: 0.8873 (t0) REVERT: GH 312 MET cc_start: 0.8605 (ptp) cc_final: 0.7997 (ptp) REVERT: GH 313 TYR cc_start: 0.9201 (m-80) cc_final: 0.8939 (m-80) REVERT: GH 329 MET cc_start: 0.8936 (mtt) cc_final: 0.8673 (mtt) REVERT: GH 341 GLN cc_start: 0.8526 (mm110) cc_final: 0.8215 (mm110) REVERT: GH 355 MET cc_start: 0.9125 (mtm) cc_final: 0.8589 (mtp) REVERT: GK 62 LYS cc_start: 0.9252 (mttt) cc_final: 0.8998 (mttm) REVERT: GK 91 LEU cc_start: 0.9420 (mt) cc_final: 0.9116 (tp) REVERT: GK 107 LYS cc_start: 0.9159 (ttmt) cc_final: 0.8779 (ttmt) REVERT: GK 147 GLN cc_start: 0.9112 (mm110) cc_final: 0.8782 (mm110) REVERT: Gd 36 ASP cc_start: 0.8885 (t0) cc_final: 0.8238 (t70) REVERT: Gd 126 GLU cc_start: 0.8904 (tp30) cc_final: 0.8457 (tt0) REVERT: Gd 138 GLN cc_start: 0.9174 (tt0) cc_final: 0.8429 (tt0) REVERT: HC 77 LYS cc_start: 0.9418 (tttt) cc_final: 0.8920 (ttmt) REVERT: HC 128 SER cc_start: 0.9431 (t) cc_final: 0.8909 (m) REVERT: HC 155 TYR cc_start: 0.9335 (t80) cc_final: 0.8704 (t80) REVERT: HC 182 ARG cc_start: 0.8017 (ttm110) cc_final: 0.7794 (ttm110) REVERT: HC 203 LYS cc_start: 0.9488 (ttpp) cc_final: 0.9174 (ttpp) REVERT: HC 214 LYS cc_start: 0.9231 (ttmm) cc_final: 0.7789 (ttmm) REVERT: HC 220 MET cc_start: 0.9156 (mtt) cc_final: 0.8879 (mmm) REVERT: HD 55 MET cc_start: 0.9122 (ttp) cc_final: 0.8663 (ttt) REVERT: HD 82 ARG cc_start: 0.9087 (tpp80) cc_final: 0.8736 (tpp80) REVERT: HD 142 LYS cc_start: 0.9368 (mmmm) cc_final: 0.9126 (mmmm) REVERT: HH 278 ASN cc_start: 0.8655 (t0) cc_final: 0.8383 (t0) REVERT: HH 341 GLN cc_start: 0.9010 (mm-40) cc_final: 0.8727 (mm110) REVERT: HH 342 LYS cc_start: 0.9259 (ptpt) cc_final: 0.8797 (ptpp) REVERT: HH 353 LYS cc_start: 0.9243 (OUTLIER) cc_final: 0.8893 (ttpp) REVERT: HH 360 GLU cc_start: 0.8917 (mp0) cc_final: 0.8117 (mp0) REVERT: HK 66 LYS cc_start: 0.9226 (ttmm) cc_final: 0.8952 (ttmm) REVERT: HK 101 GLU cc_start: 0.8657 (pm20) cc_final: 0.8398 (pm20) REVERT: HK 107 LYS cc_start: 0.9427 (mttp) cc_final: 0.9088 (mttm) REVERT: HK 129 GLU cc_start: 0.8876 (tp30) cc_final: 0.8202 (tm-30) REVERT: Hd 30 ILE cc_start: 0.8942 (mm) cc_final: 0.8439 (mm) REVERT: Hd 31 ASN cc_start: 0.9222 (m-40) cc_final: 0.8914 (m110) REVERT: Hd 52 MET cc_start: 0.8932 (mmm) cc_final: 0.8157 (mmm) REVERT: Hd 54 GLU cc_start: 0.8876 (pp20) cc_final: 0.8240 (pp20) REVERT: Hd 60 LYS cc_start: 0.9572 (OUTLIER) cc_final: 0.8981 (ttmm) REVERT: Hd 77 TYR cc_start: 0.8470 (t80) cc_final: 0.8240 (t80) REVERT: Hd 94 LEU cc_start: 0.9562 (mt) cc_final: 0.9178 (mt) REVERT: Hd 97 ARG cc_start: 0.9029 (mtt-85) cc_final: 0.8667 (mtp85) REVERT: Hd 111 LYS cc_start: 0.8975 (pmtt) cc_final: 0.8614 (ptpt) REVERT: Hd 123 THR cc_start: 0.9014 (OUTLIER) cc_final: 0.8657 (t) REVERT: Hd 126 GLU cc_start: 0.8853 (pm20) cc_final: 0.8648 (pm20) REVERT: Hd 138 GLN cc_start: 0.9325 (tt0) cc_final: 0.9116 (tt0) REVERT: IC 126 ARG cc_start: 0.8390 (OUTLIER) cc_final: 0.7870 (ttp80) REVERT: IC 133 LYS cc_start: 0.9266 (tttm) cc_final: 0.8953 (tttm) REVERT: IC 155 TYR cc_start: 0.9032 (t80) cc_final: 0.8708 (t80) REVERT: IC 179 TYR cc_start: 0.9114 (m-80) cc_final: 0.8796 (m-10) REVERT: IC 182 ARG cc_start: 0.8445 (ttm110) cc_final: 0.7896 (ttm110) REVERT: IC 185 LYS cc_start: 0.9202 (mtmm) cc_final: 0.8866 (mtmm) REVERT: IC 212 TYR cc_start: 0.9428 (t80) cc_final: 0.9118 (t80) REVERT: IC 239 GLU cc_start: 0.8595 (OUTLIER) cc_final: 0.8381 (tp30) REVERT: IC 258 ASN cc_start: 0.7637 (OUTLIER) cc_final: 0.7174 (p0) REVERT: ID 50 ASP cc_start: 0.8529 (p0) cc_final: 0.8105 (p0) REVERT: ID 52 MET cc_start: 0.9298 (tpp) cc_final: 0.8797 (tpp) REVERT: ID 54 GLU cc_start: 0.8775 (mt-10) cc_final: 0.8299 (mp0) REVERT: ID 57 LYS cc_start: 0.9493 (mttt) cc_final: 0.9259 (ttmt) REVERT: ID 109 LEU cc_start: 0.9344 (mm) cc_final: 0.9139 (mm) REVERT: ID 146 HIS cc_start: 0.8150 (OUTLIER) cc_final: 0.7244 (m-70) REVERT: IH 278 ASN cc_start: 0.9044 (t0) cc_final: 0.8484 (t0) REVERT: IH 281 LEU cc_start: 0.9419 (OUTLIER) cc_final: 0.9040 (mm) REVERT: IH 297 VAL cc_start: 0.9335 (OUTLIER) cc_final: 0.8454 (m) REVERT: IH 339 GLU cc_start: 0.8862 (OUTLIER) cc_final: 0.8613 (tt0) REVERT: IH 355 MET cc_start: 0.8793 (mtp) cc_final: 0.8560 (mtm) REVERT: IH 360 GLU cc_start: 0.8583 (mp0) cc_final: 0.8225 (mp0) REVERT: IK 50 ASP cc_start: 0.8860 (p0) cc_final: 0.8543 (p0) REVERT: IK 72 GLN cc_start: 0.8634 (mt0) cc_final: 0.8133 (mt0) REVERT: IK 96 TYR cc_start: 0.9077 (m-80) cc_final: 0.7969 (m-80) REVERT: IK 100 ASN cc_start: 0.8851 (m-40) cc_final: 0.8202 (m110) REVERT: IK 108 GLN cc_start: 0.9200 (mm-40) cc_final: 0.8693 (mm-40) REVERT: IK 122 LYS cc_start: 0.9377 (mttp) cc_final: 0.8685 (tptp) REVERT: IK 168 TYR cc_start: 0.8282 (t80) cc_final: 0.8007 (t80) REVERT: IK 181 GLU cc_start: 0.6532 (pm20) cc_final: 0.5563 (pm20) REVERT: Id 59 GLU cc_start: 0.9483 (mt-10) cc_final: 0.9167 (mt-10) REVERT: Id 63 THR cc_start: 0.9273 (OUTLIER) cc_final: 0.9038 (p) REVERT: Id 80 GLN cc_start: 0.9044 (mm-40) cc_final: 0.8747 (mm110) REVERT: Id 107 ARG cc_start: 0.7806 (ptt180) cc_final: 0.6818 (ptt180) REVERT: Id 138 GLN cc_start: 0.9237 (OUTLIER) cc_final: 0.9010 (tt0) REVERT: Id 155 GLU cc_start: 0.7512 (pt0) cc_final: 0.6359 (pt0) REVERT: JC 77 LYS cc_start: 0.9497 (tttt) cc_final: 0.9009 (ttpp) REVERT: JC 123 GLN cc_start: 0.9094 (mt0) cc_final: 0.8844 (mp10) REVERT: JC 133 LYS cc_start: 0.8988 (tttm) cc_final: 0.8596 (tppt) REVERT: JC 147 TRP cc_start: 0.8833 (p90) cc_final: 0.8246 (p90) REVERT: JC 155 TYR cc_start: 0.9122 (t80) cc_final: 0.7958 (t80) REVERT: JC 185 LYS cc_start: 0.9187 (mtmm) cc_final: 0.8572 (mtmm) REVERT: JC 190 GLN cc_start: 0.9242 (mm-40) cc_final: 0.8548 (tp-100) REVERT: JC 209 MET cc_start: 0.9430 (mtm) cc_final: 0.8738 (mpp) REVERT: JC 214 LYS cc_start: 0.9152 (ttpt) cc_final: 0.8667 (ttmm) REVERT: JC 220 MET cc_start: 0.9545 (mtt) cc_final: 0.9179 (mtt) REVERT: JC 254 GLU cc_start: 0.9214 (pt0) cc_final: 0.8477 (pm20) REVERT: JC 263 ARG cc_start: 0.7982 (mmm160) cc_final: 0.7759 (mmm-85) REVERT: JD 27 LYS cc_start: 0.8793 (mmmt) cc_final: 0.8529 (mmmt) REVERT: JD 40 LYS cc_start: 0.8918 (tttt) cc_final: 0.8472 (mtpp) REVERT: JD 43 GLU cc_start: 0.8672 (mt-10) cc_final: 0.8041 (mt-10) REVERT: JD 54 GLU cc_start: 0.8522 (mp0) cc_final: 0.7978 (mm-30) REVERT: JD 55 MET cc_start: 0.8761 (ttp) cc_final: 0.7947 (ttp) REVERT: JD 92 GLU cc_start: 0.9033 (pm20) cc_final: 0.8760 (pm20) REVERT: JD 95 THR cc_start: 0.9169 (p) cc_final: 0.8584 (p) REVERT: JD 100 LYS cc_start: 0.9427 (OUTLIER) cc_final: 0.9118 (ptmm) REVERT: JD 106 PHE cc_start: 0.8905 (t80) cc_final: 0.8382 (t80) REVERT: JH 278 ASN cc_start: 0.8255 (t0) cc_final: 0.7389 (t0) REVERT: JH 297 VAL cc_start: 0.9450 (OUTLIER) cc_final: 0.9072 (m) REVERT: JH 339 GLU cc_start: 0.8567 (tt0) cc_final: 0.7072 (tt0) REVERT: JH 341 GLN cc_start: 0.8272 (mm-40) cc_final: 0.7958 (mm-40) REVERT: JH 360 GLU cc_start: 0.8297 (mp0) cc_final: 0.7823 (mp0) REVERT: JK 96 TYR cc_start: 0.9032 (m-80) cc_final: 0.8157 (m-80) REVERT: JK 100 ASN cc_start: 0.8590 (m-40) cc_final: 0.8353 (m-40) REVERT: JK 108 GLN cc_start: 0.9236 (mm-40) cc_final: 0.8523 (mm110) REVERT: JK 122 LYS cc_start: 0.8565 (tmmt) cc_final: 0.8100 (tptp) REVERT: JK 168 TYR cc_start: 0.8703 (t80) cc_final: 0.8204 (t80) REVERT: Jd 41 LEU cc_start: 0.9668 (mt) cc_final: 0.9459 (mt) REVERT: Jd 52 MET cc_start: 0.8414 (tpt) cc_final: 0.8045 (tpp) REVERT: Jd 54 GLU cc_start: 0.8619 (pp20) cc_final: 0.8397 (pp20) REVERT: Jd 59 GLU cc_start: 0.8786 (mt-10) cc_final: 0.8580 (tt0) REVERT: Jd 126 GLU cc_start: 0.8956 (mm-30) cc_final: 0.8370 (mm-30) REVERT: Jd 130 GLU cc_start: 0.9045 (mm-30) cc_final: 0.8535 (tm-30) REVERT: Jd 134 ASP cc_start: 0.8766 (p0) cc_final: 0.7908 (p0) REVERT: Jd 138 GLN cc_start: 0.9384 (tt0) cc_final: 0.9174 (tt0) REVERT: Jd 150 ASN cc_start: 0.8769 (p0) cc_final: 0.8462 (p0) REVERT: Jd 152 GLN cc_start: 0.8519 (mp10) cc_final: 0.8171 (mm-40) REVERT: KC 85 LYS cc_start: 0.9327 (ttpp) cc_final: 0.8940 (ptpp) REVERT: KC 86 GLN cc_start: 0.9470 (mm-40) cc_final: 0.8654 (mm-40) REVERT: KC 130 ARG cc_start: 0.7892 (OUTLIER) cc_final: 0.7152 (ttt-90) REVERT: KC 136 LYS cc_start: 0.8655 (mtmm) cc_final: 0.7949 (mtmm) REVERT: KC 137 GLN cc_start: 0.8425 (mm-40) cc_final: 0.8112 (tp40) REVERT: KC 182 ARG cc_start: 0.8162 (ttm110) cc_final: 0.7890 (ttm110) REVERT: KC 190 GLN cc_start: 0.8956 (OUTLIER) cc_final: 0.8298 (tm-30) REVERT: KC 203 LYS cc_start: 0.9315 (ttpp) cc_final: 0.9055 (ttpp) REVERT: KC 209 MET cc_start: 0.9247 (mtt) cc_final: 0.9020 (mtm) REVERT: KC 218 MET cc_start: 0.9121 (ttp) cc_final: 0.8766 (ttp) REVERT: KC 220 MET cc_start: 0.8928 (mtt) cc_final: 0.8287 (mmm) REVERT: KD 40 LYS cc_start: 0.9040 (tttt) cc_final: 0.8471 (tttp) REVERT: KD 43 GLU cc_start: 0.8754 (mt-10) cc_final: 0.8363 (mt-10) REVERT: KD 80 GLN cc_start: 0.9376 (mm-40) cc_final: 0.9167 (mm-40) REVERT: KD 126 GLU cc_start: 0.8479 (tp30) cc_final: 0.8268 (tp30) REVERT: KH 278 ASN cc_start: 0.8840 (t0) cc_final: 0.8603 (t0) REVERT: KH 279 ASP cc_start: 0.9142 (p0) cc_final: 0.8906 (p0) REVERT: KH 302 ASP cc_start: 0.8970 (t0) cc_final: 0.8640 (t70) REVERT: KH 355 MET cc_start: 0.8933 (mtp) cc_final: 0.7907 (mtp) REVERT: KK 62 LYS cc_start: 0.9263 (mttt) cc_final: 0.8946 (mtmt) REVERT: KK 72 GLN cc_start: 0.8698 (mt0) cc_final: 0.8060 (mt0) REVERT: KK 86 ASP cc_start: 0.9257 (OUTLIER) cc_final: 0.8876 (p0) REVERT: KK 107 LYS cc_start: 0.9276 (mttp) cc_final: 0.8760 (mmtm) REVERT: KK 155 PHE cc_start: 0.9318 (m-80) cc_final: 0.9081 (m-80) REVERT: KK 163 LYS cc_start: 0.9578 (mtpp) cc_final: 0.9197 (mtpp) REVERT: KK 168 TYR cc_start: 0.8137 (t80) cc_final: 0.7437 (t80) REVERT: KK 181 GLU cc_start: 0.7982 (pm20) cc_final: 0.7772 (pm20) REVERT: Kd 52 MET cc_start: 0.8950 (tpp) cc_final: 0.8245 (tmm) REVERT: Kd 59 GLU cc_start: 0.9208 (mt-10) cc_final: 0.8521 (mt-10) REVERT: Kd 126 GLU cc_start: 0.8368 (pm20) cc_final: 0.7896 (pm20) REVERT: Kd 138 GLN cc_start: 0.9240 (OUTLIER) cc_final: 0.8845 (tt0) REVERT: LC 77 LYS cc_start: 0.9370 (tttt) cc_final: 0.8997 (ttmm) REVERT: LC 94 TYR cc_start: 0.9332 (m-80) cc_final: 0.8785 (m-80) REVERT: LC 123 GLN cc_start: 0.9135 (mt0) cc_final: 0.8647 (mp10) REVERT: LC 136 LYS cc_start: 0.9088 (mtpp) cc_final: 0.8729 (mtmt) REVERT: LC 149 GLN cc_start: 0.8668 (mt0) cc_final: 0.8060 (mp10) REVERT: LC 209 MET cc_start: 0.9241 (mtt) cc_final: 0.8547 (mpp) REVERT: LD 27 LYS cc_start: 0.9359 (mttm) cc_final: 0.9085 (mmmt) REVERT: LD 50 ASP cc_start: 0.8912 (p0) cc_final: 0.8486 (p0) REVERT: LD 54 GLU cc_start: 0.8640 (mt-10) cc_final: 0.8081 (mp0) REVERT: LD 55 MET cc_start: 0.8595 (ttp) cc_final: 0.8387 (ttp) REVERT: LD 97 ARG cc_start: 0.8822 (mmm-85) cc_final: 0.8422 (mmm-85) REVERT: LD 155 GLU cc_start: 0.8358 (pt0) cc_final: 0.7286 (pt0) REVERT: LH 278 ASN cc_start: 0.8249 (t0) cc_final: 0.7920 (t0) REVERT: LH 286 GLU cc_start: 0.8469 (OUTLIER) cc_final: 0.8141 (pt0) REVERT: LH 342 LYS cc_start: 0.9436 (OUTLIER) cc_final: 0.9177 (ptmt) REVERT: LH 355 MET cc_start: 0.8779 (mtp) cc_final: 0.8522 (mtp) REVERT: LK 59 ASP cc_start: 0.9325 (m-30) cc_final: 0.8934 (m-30) REVERT: LK 62 LYS cc_start: 0.9695 (mttt) cc_final: 0.9457 (ttmm) REVERT: Ld 59 GLU cc_start: 0.8912 (mt-10) cc_final: 0.8593 (mt-10) REVERT: Ld 63 THR cc_start: 0.9117 (OUTLIER) cc_final: 0.8865 (p) REVERT: Ld 126 GLU cc_start: 0.8716 (tp30) cc_final: 0.8124 (tp30) REVERT: Ld 130 GLU cc_start: 0.8797 (mm-30) cc_final: 0.8234 (mm-30) REVERT: MC 77 LYS cc_start: 0.9417 (tttt) cc_final: 0.9125 (tttp) REVERT: MC 90 LEU cc_start: 0.9733 (mt) cc_final: 0.9469 (mp) REVERT: MC 94 TYR cc_start: 0.9537 (m-80) cc_final: 0.9235 (m-80) REVERT: MC 98 SER cc_start: 0.9111 (OUTLIER) cc_final: 0.8841 (p) REVERT: MC 123 GLN cc_start: 0.9086 (mt0) cc_final: 0.8614 (mt0) REVERT: MC 136 LYS cc_start: 0.8960 (mtmt) cc_final: 0.8568 (mtmt) REVERT: MC 182 ARG cc_start: 0.8718 (ttm110) cc_final: 0.8450 (ttm110) REVERT: MC 203 LYS cc_start: 0.9633 (ttpp) cc_final: 0.9289 (ttmm) REVERT: MC 214 LYS cc_start: 0.9331 (ttpt) cc_final: 0.8912 (ttmm) REVERT: MC 228 HIS cc_start: 0.8555 (OUTLIER) cc_final: 0.8157 (p90) REVERT: MD 50 ASP cc_start: 0.8781 (p0) cc_final: 0.8481 (p0) REVERT: MD 59 GLU cc_start: 0.7552 (mt-10) cc_final: 0.7308 (mt-10) REVERT: MD 67 LYS cc_start: 0.9513 (OUTLIER) cc_final: 0.9209 (ptmm) REVERT: MD 78 ASN cc_start: 0.9027 (m-40) cc_final: 0.8732 (t0) REVERT: MD 124 LYS cc_start: 0.8988 (mtmm) cc_final: 0.8712 (mmmt) REVERT: MD 131 ILE cc_start: 0.9663 (mt) cc_final: 0.9383 (mt) REVERT: MD 152 GLN cc_start: 0.9017 (mt0) cc_final: 0.8759 (pp30) REVERT: MH 278 ASN cc_start: 0.9127 (t0) cc_final: 0.8772 (t0) REVERT: MH 279 ASP cc_start: 0.9143 (p0) cc_final: 0.8919 (p0) REVERT: MH 286 GLU cc_start: 0.9200 (mm-30) cc_final: 0.8737 (mp0) REVERT: MH 297 VAL cc_start: 0.9132 (OUTLIER) cc_final: 0.8900 (m) REVERT: MH 336 HIS cc_start: 0.9005 (OUTLIER) cc_final: 0.7899 (m-70) REVERT: MH 338 TYR cc_start: 0.8808 (m-80) cc_final: 0.8469 (m-80) REVERT: MK 50 ASP cc_start: 0.8164 (OUTLIER) cc_final: 0.7644 (p0) REVERT: MK 122 LYS cc_start: 0.9021 (mttp) cc_final: 0.8484 (tppp) REVERT: MK 129 GLU cc_start: 0.8882 (tp30) cc_final: 0.8237 (tp30) REVERT: Md 32 ASN cc_start: 0.8942 (m110) cc_final: 0.8737 (m-40) REVERT: Md 43 GLU cc_start: 0.8181 (pp20) cc_final: 0.7980 (pp20) REVERT: Md 54 GLU cc_start: 0.8239 (pp20) cc_final: 0.7788 (pp20) REVERT: Md 55 MET cc_start: 0.9643 (tmm) cc_final: 0.9176 (ppp) REVERT: Md 93 GLU cc_start: 0.9061 (mm-30) cc_final: 0.8498 (tp30) REVERT: Md 105 ARG cc_start: 0.8842 (mtm110) cc_final: 0.8402 (ttp-110) REVERT: Md 125 ASP cc_start: 0.8847 (t0) cc_final: 0.8437 (t0) REVERT: Md 126 GLU cc_start: 0.7917 (OUTLIER) cc_final: 0.7430 (mp0) REVERT: N 104 LYS cc_start: 0.9037 (tptt) cc_final: 0.8742 (tptp) REVERT: N 110 GLN cc_start: 0.8394 (tp40) cc_final: 0.8110 (tt0) REVERT: N 111 LYS cc_start: 0.9350 (tttm) cc_final: 0.9021 (tptp) REVERT: N 115 GLN cc_start: 0.8871 (OUTLIER) cc_final: 0.8640 (tt0) REVERT: N 121 ASP cc_start: 0.8006 (p0) cc_final: 0.7750 (p0) REVERT: N 131 LYS cc_start: 0.9124 (mttt) cc_final: 0.8583 (mtmm) REVERT: N 170 ASP cc_start: 0.7870 (p0) cc_final: 0.6545 (p0) REVERT: N 178 LYS cc_start: 0.8365 (mtmt) cc_final: 0.7951 (mttt) REVERT: N 180 LYS cc_start: 0.9232 (mtmt) cc_final: 0.8529 (ttpt) REVERT: N 201 LYS cc_start: 0.8347 (mmpt) cc_final: 0.8087 (mmpt) REVERT: N 206 GLU cc_start: 0.9004 (tp30) cc_final: 0.8311 (tp30) REVERT: O 110 GLN cc_start: 0.8910 (OUTLIER) cc_final: 0.8678 (tt0) REVERT: O 111 LYS cc_start: 0.9409 (tppp) cc_final: 0.9115 (tppp) REVERT: O 113 ASP cc_start: 0.8148 (t70) cc_final: 0.7930 (t0) REVERT: O 131 LYS cc_start: 0.8799 (mttm) cc_final: 0.8426 (mttp) REVERT: O 132 TYR cc_start: 0.8392 (m-80) cc_final: 0.7939 (m-10) REVERT: O 134 MET cc_start: 0.6795 (mtm) cc_final: 0.6402 (mtm) REVERT: O 180 LYS cc_start: 0.9479 (mtmt) cc_final: 0.8901 (ttpt) REVERT: O 206 GLU cc_start: 0.8589 (tp30) cc_final: 0.7848 (tm-30) REVERT: O 217 ASN cc_start: 0.8373 (m-40) cc_final: 0.8063 (m-40) REVERT: P 110 GLN cc_start: 0.8468 (OUTLIER) cc_final: 0.8267 (tt0) REVERT: P 131 LYS cc_start: 0.8835 (mtpp) cc_final: 0.8328 (mtmm) REVERT: P 134 MET cc_start: 0.8030 (OUTLIER) cc_final: 0.7648 (mmm) REVERT: P 149 ASN cc_start: 0.9405 (m-40) cc_final: 0.9102 (m110) REVERT: P 156 ASN cc_start: 0.9367 (m-40) cc_final: 0.9088 (m110) REVERT: P 171 ASN cc_start: 0.9333 (p0) cc_final: 0.8776 (p0) REVERT: P 178 LYS cc_start: 0.8815 (mttt) cc_final: 0.8302 (mttp) REVERT: P 180 LYS cc_start: 0.9523 (mtmt) cc_final: 0.8782 (ttpt) REVERT: P 183 GLN cc_start: 0.9235 (tp40) cc_final: 0.8564 (tp40) REVERT: P 201 LYS cc_start: 0.8879 (mmtt) cc_final: 0.8548 (mmmt) REVERT: P 217 ASN cc_start: 0.8776 (m-40) cc_final: 0.8018 (m-40) REVERT: Q 104 LYS cc_start: 0.9369 (tptt) cc_final: 0.8998 (tppt) REVERT: Q 134 MET cc_start: 0.7745 (mtm) cc_final: 0.6912 (mtm) REVERT: Q 140 LEU cc_start: 0.8910 (mt) cc_final: 0.8611 (mm) REVERT: Q 156 ASN cc_start: 0.9023 (m-40) cc_final: 0.8685 (m110) REVERT: Q 203 LEU cc_start: 0.8647 (mt) cc_final: 0.8215 (mp) REVERT: Q 206 GLU cc_start: 0.8471 (tp30) cc_final: 0.8088 (tp30) REVERT: Q 210 ASP cc_start: 0.8867 (p0) cc_final: 0.8609 (p0) REVERT: R 113 ASP cc_start: 0.8751 (p0) cc_final: 0.8412 (p0) REVERT: R 131 LYS cc_start: 0.9171 (mtpp) cc_final: 0.8721 (tmtt) REVERT: R 134 MET cc_start: 0.8468 (OUTLIER) cc_final: 0.8131 (mtm) REVERT: R 149 ASN cc_start: 0.9337 (m-40) cc_final: 0.9032 (m110) REVERT: R 180 LYS cc_start: 0.9481 (mtmt) cc_final: 0.8794 (ttpp) REVERT: R 183 GLN cc_start: 0.9097 (tp40) cc_final: 0.8706 (tp40) REVERT: R 201 LYS cc_start: 0.8466 (mmpt) cc_final: 0.7968 (mmpt) REVERT: R 206 GLU cc_start: 0.8949 (tp30) cc_final: 0.8474 (tm-30) REVERT: S 104 LYS cc_start: 0.9014 (tptt) cc_final: 0.8703 (tppt) REVERT: S 113 ASP cc_start: 0.8634 (p0) cc_final: 0.8396 (p0) REVERT: S 131 LYS cc_start: 0.8880 (mtpp) cc_final: 0.8493 (mttm) REVERT: S 149 ASN cc_start: 0.9102 (m110) cc_final: 0.8880 (m110) REVERT: S 156 ASN cc_start: 0.9013 (m110) cc_final: 0.8708 (m110) REVERT: S 170 ASP cc_start: 0.8859 (p0) cc_final: 0.8376 (p0) REVERT: S 178 LYS cc_start: 0.8674 (mtmt) cc_final: 0.8441 (mtmm) REVERT: S 179 ARG cc_start: 0.9149 (ttp80) cc_final: 0.8835 (tmm-80) REVERT: S 180 LYS cc_start: 0.9359 (mtmt) cc_final: 0.8680 (pttp) REVERT: S 183 GLN cc_start: 0.8481 (tp40) cc_final: 0.7855 (tp40) REVERT: S 185 GLN cc_start: 0.8555 (mt0) cc_final: 0.7790 (mm110) REVERT: S 206 GLU cc_start: 0.8665 (tp30) cc_final: 0.7969 (tp30) REVERT: S 210 ASP cc_start: 0.8761 (p0) cc_final: 0.8486 (p0) REVERT: T 118 GLU cc_start: 0.7928 (mm-30) cc_final: 0.7679 (tp30) REVERT: T 142 GLU cc_start: 0.6733 (mm-30) cc_final: 0.6280 (tp30) REVERT: T 149 ASN cc_start: 0.8994 (m-40) cc_final: 0.8782 (m-40) REVERT: T 170 ASP cc_start: 0.7363 (p0) cc_final: 0.6177 (p0) REVERT: T 178 LYS cc_start: 0.7481 (mtmt) cc_final: 0.7252 (mttt) REVERT: T 196 ASN cc_start: 0.8632 (OUTLIER) cc_final: 0.8244 (t0) REVERT: T 206 GLU cc_start: 0.8361 (tp30) cc_final: 0.7543 (tm-30) REVERT: T 210 ASP cc_start: 0.7781 (p0) cc_final: 0.7479 (p0) REVERT: T 221 HIS cc_start: 0.8217 (OUTLIER) cc_final: 0.7735 (t-90) REVERT: U 131 LYS cc_start: 0.9129 (mttm) cc_final: 0.8357 (mtmm) REVERT: U 134 MET cc_start: 0.8183 (mtm) cc_final: 0.7731 (mpp) REVERT: U 142 GLU cc_start: 0.6285 (mm-30) cc_final: 0.6030 (tp30) REVERT: U 149 ASN cc_start: 0.9192 (m110) cc_final: 0.8826 (m110) REVERT: U 156 ASN cc_start: 0.9368 (m110) cc_final: 0.9009 (m110) REVERT: U 170 ASP cc_start: 0.8835 (p0) cc_final: 0.7896 (p0) REVERT: U 178 LYS cc_start: 0.8764 (mtmt) cc_final: 0.8527 (mtpt) REVERT: U 180 LYS cc_start: 0.9490 (mtmt) cc_final: 0.8937 (ttpt) REVERT: U 183 GLN cc_start: 0.8803 (tp40) cc_final: 0.8048 (tp40) REVERT: U 190 MET cc_start: 0.9213 (tmm) cc_final: 0.8817 (tmm) REVERT: U 204 LYS cc_start: 0.8899 (tmtt) cc_final: 0.8612 (tptp) REVERT: U 206 GLU cc_start: 0.9226 (tp30) cc_final: 0.8752 (tp30) REVERT: U 210 ASP cc_start: 0.9043 (p0) cc_final: 0.8632 (p0) REVERT: V 134 MET cc_start: 0.7751 (mpt) cc_final: 0.6822 (mpp) REVERT: V 142 GLU cc_start: 0.6645 (mm-30) cc_final: 0.6271 (tp30) REVERT: V 171 ASN cc_start: 0.9355 (p0) cc_final: 0.9057 (p0) REVERT: V 180 LYS cc_start: 0.9424 (mtmt) cc_final: 0.9015 (ttpt) REVERT: V 204 LYS cc_start: 0.8989 (tmtt) cc_final: 0.8664 (tptp) REVERT: V 217 ASN cc_start: 0.8816 (m-40) cc_final: 0.8258 (m-40) REVERT: W 131 LYS cc_start: 0.8934 (OUTLIER) cc_final: 0.8438 (mtpp) REVERT: W 145 TYR cc_start: 0.8479 (p90) cc_final: 0.8151 (p90) REVERT: W 156 ASN cc_start: 0.9295 (m-40) cc_final: 0.8871 (m110) REVERT: W 170 ASP cc_start: 0.8763 (p0) cc_final: 0.7933 (p0) REVERT: W 178 LYS cc_start: 0.8407 (mtmt) cc_final: 0.7938 (mttt) REVERT: W 180 LYS cc_start: 0.9492 (mtmt) cc_final: 0.9060 (ttpt) REVERT: W 183 GLN cc_start: 0.8600 (tp40) cc_final: 0.8295 (tp40) REVERT: W 196 ASN cc_start: 0.9192 (t0) cc_final: 0.8906 (t0) REVERT: W 201 LYS cc_start: 0.8826 (mmtt) cc_final: 0.8264 (mmmt) REVERT: W 204 LYS cc_start: 0.9075 (tmtt) cc_final: 0.8690 (tptp) REVERT: W 206 GLU cc_start: 0.8495 (tp30) cc_final: 0.8124 (tp30) REVERT: W 210 ASP cc_start: 0.9037 (p0) cc_final: 0.8612 (p0) REVERT: W 211 LYS cc_start: 0.9340 (mtmt) cc_final: 0.9101 (mtpp) REVERT: W 217 ASN cc_start: 0.8213 (m-40) cc_final: 0.7972 (m-40) REVERT: X 104 LYS cc_start: 0.9371 (tptt) cc_final: 0.9147 (tptp) REVERT: X 134 MET cc_start: 0.8634 (mtm) cc_final: 0.8322 (mtm) REVERT: X 149 ASN cc_start: 0.9404 (m-40) cc_final: 0.8654 (m110) REVERT: X 170 ASP cc_start: 0.8874 (p0) cc_final: 0.8045 (p0) REVERT: X 178 LYS cc_start: 0.8975 (mtmt) cc_final: 0.8498 (mttm) REVERT: X 180 LYS cc_start: 0.9250 (mtmt) cc_final: 0.8519 (pttp) REVERT: X 204 LYS cc_start: 0.9188 (tmtt) cc_final: 0.8884 (tptt) REVERT: X 206 GLU cc_start: 0.8881 (tp30) cc_final: 0.8379 (tp30) REVERT: Y 104 LYS cc_start: 0.9364 (tptt) cc_final: 0.9007 (tptp) REVERT: Y 110 GLN cc_start: 0.8952 (tp40) cc_final: 0.8437 (tt0) REVERT: Y 131 LYS cc_start: 0.8723 (mtpp) cc_final: 0.8334 (mtpp) REVERT: Y 170 ASP cc_start: 0.8073 (p0) cc_final: 0.7092 (p0) REVERT: Y 178 LYS cc_start: 0.8264 (mtmt) cc_final: 0.7862 (mttt) REVERT: Y 180 LYS cc_start: 0.9541 (mtmt) cc_final: 0.8803 (ttpt) REVERT: Y 183 GLN cc_start: 0.8846 (tp40) cc_final: 0.8428 (tp40) REVERT: Y 187 GLU cc_start: 0.8167 (mt-10) cc_final: 0.7765 (tt0) REVERT: Y 196 ASN cc_start: 0.9206 (t0) cc_final: 0.8604 (t0) REVERT: Y 206 GLU cc_start: 0.8798 (tp30) cc_final: 0.8533 (tp30) REVERT: Y 208 TYR cc_start: 0.8588 (m-80) cc_final: 0.8365 (m-10) REVERT: Y 210 ASP cc_start: 0.8752 (p0) cc_final: 0.7882 (p0) REVERT: Z 104 LYS cc_start: 0.9606 (tptt) cc_final: 0.9140 (tppt) REVERT: Z 113 ASP cc_start: 0.8738 (p0) cc_final: 0.8295 (p0) REVERT: Z 115 GLN cc_start: 0.9321 (tt0) cc_final: 0.9000 (tt0) REVERT: Z 132 TYR cc_start: 0.8945 (m-80) cc_final: 0.8530 (m-80) REVERT: Z 149 ASN cc_start: 0.9325 (m-40) cc_final: 0.8855 (m110) REVERT: Z 180 LYS cc_start: 0.9446 (mtmt) cc_final: 0.8872 (ttpt) REVERT: Z 181 LEU cc_start: 0.9525 (OUTLIER) cc_final: 0.9256 (tm) REVERT: Z 183 GLN cc_start: 0.9235 (tp40) cc_final: 0.9032 (tp40) REVERT: Z 204 LYS cc_start: 0.9395 (tmtt) cc_final: 0.9083 (tptp) REVERT: Z 206 GLU cc_start: 0.8071 (tm-30) cc_final: 0.7445 (tm-30) REVERT: Z 208 TYR cc_start: 0.8533 (m-80) cc_final: 0.8269 (m-80) outliers start: 827 outliers final: 621 residues processed: 3311 average time/residue: 1.0481 time to fit residues: 5954.2434 Evaluate side-chains 3341 residues out of total 9399 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 690 poor density : 2651 time to evaluate : 8.551 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AC residue 62 THR Chi-restraints excluded: chain AC residue 64 LEU Chi-restraints excluded: chain AC residue 126 ARG Chi-restraints excluded: chain AC residue 153 MET Chi-restraints excluded: chain AC residue 190 GLN Chi-restraints excluded: chain AC residue 229 THR Chi-restraints excluded: chain AC residue 259 SER Chi-restraints excluded: chain AD residue 41 LEU Chi-restraints excluded: chain AD residue 63 THR Chi-restraints excluded: chain AD residue 94 LEU Chi-restraints excluded: chain AD residue 108 VAL Chi-restraints excluded: chain AD residue 123 THR Chi-restraints excluded: chain AD residue 130 GLU Chi-restraints excluded: chain AH residue 288 VAL Chi-restraints excluded: chain AH residue 317 ASN Chi-restraints excluded: chain AH residue 345 VAL Chi-restraints excluded: chain AK residue 46 ASP Chi-restraints excluded: chain AK residue 50 ASP Chi-restraints excluded: chain AK residue 86 ASP Chi-restraints excluded: chain AK residue 91 LEU Chi-restraints excluded: chain AK residue 101 GLU Chi-restraints excluded: chain AK residue 115 THR Chi-restraints excluded: chain AK residue 117 THR Chi-restraints excluded: chain AK residue 119 TYR Chi-restraints excluded: chain AK residue 120 SER Chi-restraints excluded: chain AK residue 183 THR Chi-restraints excluded: chain AK residue 188 VAL Chi-restraints excluded: chain Ad residue 35 ASP Chi-restraints excluded: chain Ad residue 38 THR Chi-restraints excluded: chain Ad residue 63 THR Chi-restraints excluded: chain Ad residue 95 THR Chi-restraints excluded: chain Ad residue 108 VAL Chi-restraints excluded: chain Ad residue 117 VAL Chi-restraints excluded: chain Ad residue 127 SER Chi-restraints excluded: chain Ad residue 161 ILE Chi-restraints excluded: chain BC residue 97 ASN Chi-restraints excluded: chain BC residue 100 VAL Chi-restraints excluded: chain BC residue 131 THR Chi-restraints excluded: chain BC residue 143 THR Chi-restraints excluded: chain BC residue 180 THR Chi-restraints excluded: chain BC residue 199 ILE Chi-restraints excluded: chain BC residue 228 HIS Chi-restraints excluded: chain BC residue 229 THR Chi-restraints excluded: chain BC residue 257 VAL Chi-restraints excluded: chain BC residue 258 ASN Chi-restraints excluded: chain BC residue 259 SER Chi-restraints excluded: chain BD residue 43 GLU Chi-restraints excluded: chain BD residue 61 VAL Chi-restraints excluded: chain BD residue 63 THR Chi-restraints excluded: chain BD residue 85 VAL Chi-restraints excluded: chain BD residue 87 TRP Chi-restraints excluded: chain BD residue 95 THR Chi-restraints excluded: chain BD residue 115 VAL Chi-restraints excluded: chain BD residue 121 ILE Chi-restraints excluded: chain BD residue 151 SER Chi-restraints excluded: chain BD residue 153 VAL Chi-restraints excluded: chain BH residue 288 VAL Chi-restraints excluded: chain BH residue 298 VAL Chi-restraints excluded: chain BH residue 318 LEU Chi-restraints excluded: chain BH residue 319 THR Chi-restraints excluded: chain BH residue 340 MET Chi-restraints excluded: chain BH residue 343 SER Chi-restraints excluded: chain BK residue 46 ASP Chi-restraints excluded: chain BK residue 58 THR Chi-restraints excluded: chain BK residue 76 ILE Chi-restraints excluded: chain BK residue 83 LEU Chi-restraints excluded: chain BK residue 86 ASP Chi-restraints excluded: chain BK residue 88 SER Chi-restraints excluded: chain BK residue 95 SER Chi-restraints excluded: chain BK residue 117 THR Chi-restraints excluded: chain BK residue 119 TYR Chi-restraints excluded: chain BK residue 134 LEU Chi-restraints excluded: chain BK residue 163 LYS Chi-restraints excluded: chain BK residue 175 SER Chi-restraints excluded: chain BK residue 183 THR Chi-restraints excluded: chain Bd residue 51 SER Chi-restraints excluded: chain Bd residue 63 THR Chi-restraints excluded: chain Bd residue 78 ASN Chi-restraints excluded: chain Bd residue 91 ILE Chi-restraints excluded: chain Bd residue 92 GLU Chi-restraints excluded: chain Bd residue 108 VAL Chi-restraints excluded: chain Bd residue 117 VAL Chi-restraints excluded: chain Bd residue 118 LEU Chi-restraints excluded: chain Bd residue 127 SER Chi-restraints excluded: chain Bd residue 155 GLU Chi-restraints excluded: chain Bd residue 157 ARG Chi-restraints excluded: chain CC residue 127 ILE Chi-restraints excluded: chain CC residue 153 MET Chi-restraints excluded: chain CC residue 180 THR Chi-restraints excluded: chain CC residue 221 VAL Chi-restraints excluded: chain CC residue 231 LEU Chi-restraints excluded: chain CC residue 234 THR Chi-restraints excluded: chain CD residue 31 ASN Chi-restraints excluded: chain CD residue 40 LYS Chi-restraints excluded: chain CD residue 61 VAL Chi-restraints excluded: chain CD residue 63 THR Chi-restraints excluded: chain CD residue 69 ASN Chi-restraints excluded: chain CD residue 78 ASN Chi-restraints excluded: chain CD residue 84 SER Chi-restraints excluded: chain CD residue 85 VAL Chi-restraints excluded: chain CD residue 88 SER Chi-restraints excluded: chain CD residue 95 THR Chi-restraints excluded: chain CD residue 100 LYS Chi-restraints excluded: chain CD residue 115 VAL Chi-restraints excluded: chain CD residue 117 VAL Chi-restraints excluded: chain CD residue 123 THR Chi-restraints excluded: chain CD residue 127 SER Chi-restraints excluded: chain CD residue 154 VAL Chi-restraints excluded: chain CH residue 284 VAL Chi-restraints excluded: chain CH residue 293 SER Chi-restraints excluded: chain CH residue 297 VAL Chi-restraints excluded: chain CH residue 314 VAL Chi-restraints excluded: chain CH residue 316 THR Chi-restraints excluded: chain CH residue 318 LEU Chi-restraints excluded: chain CH residue 319 THR Chi-restraints excluded: chain CH residue 353 LYS Chi-restraints excluded: chain CH residue 355 MET Chi-restraints excluded: chain CH residue 359 VAL Chi-restraints excluded: chain CK residue 41 LEU Chi-restraints excluded: chain CK residue 43 CYS Chi-restraints excluded: chain CK residue 46 ASP Chi-restraints excluded: chain CK residue 86 ASP Chi-restraints excluded: chain CK residue 95 SER Chi-restraints excluded: chain CK residue 117 THR Chi-restraints excluded: chain CK residue 166 THR Chi-restraints excluded: chain CK residue 183 THR Chi-restraints excluded: chain CK residue 188 VAL Chi-restraints excluded: chain Cd residue 34 SER Chi-restraints excluded: chain Cd residue 58 VAL Chi-restraints excluded: chain Cd residue 63 THR Chi-restraints excluded: chain Cd residue 85 VAL Chi-restraints excluded: chain Cd residue 91 ILE Chi-restraints excluded: chain Cd residue 92 GLU Chi-restraints excluded: chain Cd residue 114 SER Chi-restraints excluded: chain Cd residue 128 LEU Chi-restraints excluded: chain Cd residue 138 GLN Chi-restraints excluded: chain Cd residue 153 VAL Chi-restraints excluded: chain DC residue 140 PHE Chi-restraints excluded: chain DC residue 143 THR Chi-restraints excluded: chain DC residue 180 THR Chi-restraints excluded: chain DC residue 231 LEU Chi-restraints excluded: chain DC residue 239 GLU Chi-restraints excluded: chain DC residue 258 ASN Chi-restraints excluded: chain DD residue 30 ILE Chi-restraints excluded: chain DD residue 31 ASN Chi-restraints excluded: chain DD residue 54 GLU Chi-restraints excluded: chain DD residue 62 ILE Chi-restraints excluded: chain DD residue 71 LEU Chi-restraints excluded: chain DD residue 85 VAL Chi-restraints excluded: chain DD residue 95 THR Chi-restraints excluded: chain DD residue 108 VAL Chi-restraints excluded: chain DD residue 115 VAL Chi-restraints excluded: chain DD residue 120 SER Chi-restraints excluded: chain DD residue 135 ILE Chi-restraints excluded: chain DD residue 146 HIS Chi-restraints excluded: chain DD residue 154 VAL Chi-restraints excluded: chain DH residue 286 GLU Chi-restraints excluded: chain DH residue 288 VAL Chi-restraints excluded: chain DH residue 307 LEU Chi-restraints excluded: chain DH residue 317 ASN Chi-restraints excluded: chain DH residue 318 LEU Chi-restraints excluded: chain DH residue 335 THR Chi-restraints excluded: chain DH residue 340 MET Chi-restraints excluded: chain DH residue 355 MET Chi-restraints excluded: chain DH residue 359 VAL Chi-restraints excluded: chain DK residue 46 ASP Chi-restraints excluded: chain DK residue 60 LEU Chi-restraints excluded: chain DK residue 92 ASN Chi-restraints excluded: chain DK residue 111 LYS Chi-restraints excluded: chain DK residue 115 THR Chi-restraints excluded: chain DK residue 153 ILE Chi-restraints excluded: chain DK residue 167 SER Chi-restraints excluded: chain DK residue 175 SER Chi-restraints excluded: chain DK residue 183 THR Chi-restraints excluded: chain DK residue 188 VAL Chi-restraints excluded: chain Dd residue 53 LEU Chi-restraints excluded: chain Dd residue 61 VAL Chi-restraints excluded: chain Dd residue 62 ILE Chi-restraints excluded: chain Dd residue 94 LEU Chi-restraints excluded: chain Dd residue 117 VAL Chi-restraints excluded: chain Dd residue 131 ILE Chi-restraints excluded: chain Dd residue 156 LEU Chi-restraints excluded: chain EC residue 72 LEU Chi-restraints excluded: chain EC residue 97 ASN Chi-restraints excluded: chain EC residue 105 ILE Chi-restraints excluded: chain EC residue 139 HIS Chi-restraints excluded: chain EC residue 143 THR Chi-restraints excluded: chain EC residue 178 ILE Chi-restraints excluded: chain EC residue 189 ASP Chi-restraints excluded: chain EC residue 209 MET Chi-restraints excluded: chain EC residue 228 HIS Chi-restraints excluded: chain EC residue 231 LEU Chi-restraints excluded: chain EC residue 238 SER Chi-restraints excluded: chain EC residue 258 ASN Chi-restraints excluded: chain ED residue 31 ASN Chi-restraints excluded: chain ED residue 61 VAL Chi-restraints excluded: chain ED residue 63 THR Chi-restraints excluded: chain ED residue 66 SER Chi-restraints excluded: chain ED residue 71 LEU Chi-restraints excluded: chain ED residue 94 LEU Chi-restraints excluded: chain ED residue 95 THR Chi-restraints excluded: chain ED residue 108 VAL Chi-restraints excluded: chain ED residue 121 ILE Chi-restraints excluded: chain ED residue 123 THR Chi-restraints excluded: chain ED residue 124 LYS Chi-restraints excluded: chain ED residue 153 VAL Chi-restraints excluded: chain EH residue 297 VAL Chi-restraints excluded: chain EH residue 307 LEU Chi-restraints excluded: chain EH residue 312 MET Chi-restraints excluded: chain EH residue 314 VAL Chi-restraints excluded: chain EH residue 343 SER Chi-restraints excluded: chain EH residue 348 VAL Chi-restraints excluded: chain EK residue 46 ASP Chi-restraints excluded: chain EK residue 56 MET Chi-restraints excluded: chain EK residue 70 VAL Chi-restraints excluded: chain EK residue 83 LEU Chi-restraints excluded: chain EK residue 86 ASP Chi-restraints excluded: chain EK residue 119 TYR Chi-restraints excluded: chain EK residue 127 LYS Chi-restraints excluded: chain EK residue 183 THR Chi-restraints excluded: chain EK residue 188 VAL Chi-restraints excluded: chain Ed residue 38 THR Chi-restraints excluded: chain Ed residue 72 THR Chi-restraints excluded: chain Ed residue 75 ASN Chi-restraints excluded: chain Ed residue 138 GLN Chi-restraints excluded: chain Ed residue 153 VAL Chi-restraints excluded: chain Ed residue 161 ILE Chi-restraints excluded: chain FC residue 64 LEU Chi-restraints excluded: chain FC residue 97 ASN Chi-restraints excluded: chain FC residue 134 VAL Chi-restraints excluded: chain FC residue 143 THR Chi-restraints excluded: chain FC residue 173 LYS Chi-restraints excluded: chain FC residue 178 ILE Chi-restraints excluded: chain FC residue 180 THR Chi-restraints excluded: chain FC residue 189 ASP Chi-restraints excluded: chain FC residue 211 LEU Chi-restraints excluded: chain FC residue 233 VAL Chi-restraints excluded: chain FC residue 241 HIS Chi-restraints excluded: chain FD residue 31 ASN Chi-restraints excluded: chain FD residue 54 GLU Chi-restraints excluded: chain FD residue 58 VAL Chi-restraints excluded: chain FD residue 63 THR Chi-restraints excluded: chain FD residue 66 SER Chi-restraints excluded: chain FD residue 69 ASN Chi-restraints excluded: chain FD residue 86 ASP Chi-restraints excluded: chain FD residue 95 THR Chi-restraints excluded: chain FD residue 97 ARG Chi-restraints excluded: chain FD residue 108 VAL Chi-restraints excluded: chain FD residue 115 VAL Chi-restraints excluded: chain FD residue 127 SER Chi-restraints excluded: chain FD residue 154 VAL Chi-restraints excluded: chain FH residue 293 SER Chi-restraints excluded: chain FH residue 309 ASN Chi-restraints excluded: chain FH residue 317 ASN Chi-restraints excluded: chain FH residue 328 SER Chi-restraints excluded: chain FH residue 340 MET Chi-restraints excluded: chain FH residue 345 VAL Chi-restraints excluded: chain FK residue 43 CYS Chi-restraints excluded: chain FK residue 46 ASP Chi-restraints excluded: chain FK residue 49 CYS Chi-restraints excluded: chain FK residue 70 VAL Chi-restraints excluded: chain FK residue 86 ASP Chi-restraints excluded: chain FK residue 92 ASN Chi-restraints excluded: chain FK residue 95 SER Chi-restraints excluded: chain FK residue 115 THR Chi-restraints excluded: chain FK residue 119 TYR Chi-restraints excluded: chain FK residue 141 SER Chi-restraints excluded: chain FK residue 161 SER Chi-restraints excluded: chain FK residue 175 SER Chi-restraints excluded: chain FK residue 180 VAL Chi-restraints excluded: chain FK residue 181 GLU Chi-restraints excluded: chain FK residue 188 VAL Chi-restraints excluded: chain Fd residue 38 THR Chi-restraints excluded: chain Fd residue 58 VAL Chi-restraints excluded: chain Fd residue 63 THR Chi-restraints excluded: chain Fd residue 70 THR Chi-restraints excluded: chain Fd residue 84 SER Chi-restraints excluded: chain Fd residue 109 LEU Chi-restraints excluded: chain Fd residue 123 THR Chi-restraints excluded: chain Fd residue 157 ARG Chi-restraints excluded: chain GC residue 97 ASN Chi-restraints excluded: chain GC residue 99 LEU Chi-restraints excluded: chain GC residue 109 VAL Chi-restraints excluded: chain GC residue 116 THR Chi-restraints excluded: chain GC residue 117 LEU Chi-restraints excluded: chain GC residue 131 THR Chi-restraints excluded: chain GC residue 134 VAL Chi-restraints excluded: chain GC residue 136 LYS Chi-restraints excluded: chain GC residue 146 THR Chi-restraints excluded: chain GC residue 173 LYS Chi-restraints excluded: chain GC residue 178 ILE Chi-restraints excluded: chain GC residue 189 ASP Chi-restraints excluded: chain GC residue 190 GLN Chi-restraints excluded: chain GC residue 228 HIS Chi-restraints excluded: chain GC residue 231 LEU Chi-restraints excluded: chain GC residue 239 GLU Chi-restraints excluded: chain GC residue 259 SER Chi-restraints excluded: chain GC residue 266 VAL Chi-restraints excluded: chain GD residue 53 LEU Chi-restraints excluded: chain GD residue 54 GLU Chi-restraints excluded: chain GD residue 61 VAL Chi-restraints excluded: chain GD residue 62 ILE Chi-restraints excluded: chain GD residue 63 THR Chi-restraints excluded: chain GD residue 86 ASP Chi-restraints excluded: chain GD residue 95 THR Chi-restraints excluded: chain GD residue 117 VAL Chi-restraints excluded: chain GD residue 123 THR Chi-restraints excluded: chain GD residue 153 VAL Chi-restraints excluded: chain GH residue 276 SER Chi-restraints excluded: chain GH residue 297 VAL Chi-restraints excluded: chain GH residue 328 SER Chi-restraints excluded: chain GH residue 345 VAL Chi-restraints excluded: chain GH residue 354 VAL Chi-restraints excluded: chain GK residue 46 ASP Chi-restraints excluded: chain GK residue 53 ILE Chi-restraints excluded: chain GK residue 75 LEU Chi-restraints excluded: chain GK residue 92 ASN Chi-restraints excluded: chain GK residue 95 SER Chi-restraints excluded: chain GK residue 116 VAL Chi-restraints excluded: chain GK residue 117 THR Chi-restraints excluded: chain GK residue 119 TYR Chi-restraints excluded: chain GK residue 154 ILE Chi-restraints excluded: chain GK residue 166 THR Chi-restraints excluded: chain GK residue 183 THR Chi-restraints excluded: chain Gd residue 75 ASN Chi-restraints excluded: chain Gd residue 85 VAL Chi-restraints excluded: chain Gd residue 117 VAL Chi-restraints excluded: chain Gd residue 121 ILE Chi-restraints excluded: chain Gd residue 156 LEU Chi-restraints excluded: chain Gd residue 161 ILE Chi-restraints excluded: chain HC residue 81 GLU Chi-restraints excluded: chain HC residue 117 LEU Chi-restraints excluded: chain HC residue 119 LEU Chi-restraints excluded: chain HC residue 126 ARG Chi-restraints excluded: chain HC residue 153 MET Chi-restraints excluded: chain HC residue 180 THR Chi-restraints excluded: chain HC residue 188 ILE Chi-restraints excluded: chain HC residue 189 ASP Chi-restraints excluded: chain HC residue 211 LEU Chi-restraints excluded: chain HC residue 240 ILE Chi-restraints excluded: chain HC residue 257 VAL Chi-restraints excluded: chain HC residue 266 VAL Chi-restraints excluded: chain HD residue 30 ILE Chi-restraints excluded: chain HD residue 54 GLU Chi-restraints excluded: chain HD residue 61 VAL Chi-restraints excluded: chain HD residue 63 THR Chi-restraints excluded: chain HD residue 69 ASN Chi-restraints excluded: chain HD residue 70 THR Chi-restraints excluded: chain HD residue 85 VAL Chi-restraints excluded: chain HD residue 86 ASP Chi-restraints excluded: chain HD residue 95 THR Chi-restraints excluded: chain HD residue 115 VAL Chi-restraints excluded: chain HD residue 128 LEU Chi-restraints excluded: chain HD residue 130 GLU Chi-restraints excluded: chain HD residue 146 HIS Chi-restraints excluded: chain HH residue 284 VAL Chi-restraints excluded: chain HH residue 299 SER Chi-restraints excluded: chain HH residue 317 ASN Chi-restraints excluded: chain HH residue 328 SER Chi-restraints excluded: chain HH residue 353 LYS Chi-restraints excluded: chain HH residue 359 VAL Chi-restraints excluded: chain HK residue 46 ASP Chi-restraints excluded: chain HK residue 67 VAL Chi-restraints excluded: chain HK residue 95 SER Chi-restraints excluded: chain HK residue 116 VAL Chi-restraints excluded: chain HK residue 126 VAL Chi-restraints excluded: chain HK residue 153 ILE Chi-restraints excluded: chain HK residue 168 TYR Chi-restraints excluded: chain HK residue 183 THR Chi-restraints excluded: chain Hd residue 60 LYS Chi-restraints excluded: chain Hd residue 85 VAL Chi-restraints excluded: chain Hd residue 91 ILE Chi-restraints excluded: chain Hd residue 117 VAL Chi-restraints excluded: chain Hd residue 123 THR Chi-restraints excluded: chain Hd residue 144 SER Chi-restraints excluded: chain Hd residue 153 VAL Chi-restraints excluded: chain Hd residue 161 ILE Chi-restraints excluded: chain IC residue 65 SER Chi-restraints excluded: chain IC residue 99 LEU Chi-restraints excluded: chain IC residue 126 ARG Chi-restraints excluded: chain IC residue 136 LYS Chi-restraints excluded: chain IC residue 153 MET Chi-restraints excluded: chain IC residue 226 VAL Chi-restraints excluded: chain IC residue 231 LEU Chi-restraints excluded: chain IC residue 239 GLU Chi-restraints excluded: chain IC residue 258 ASN Chi-restraints excluded: chain ID residue 30 ILE Chi-restraints excluded: chain ID residue 43 GLU Chi-restraints excluded: chain ID residue 61 VAL Chi-restraints excluded: chain ID residue 63 THR Chi-restraints excluded: chain ID residue 69 ASN Chi-restraints excluded: chain ID residue 78 ASN Chi-restraints excluded: chain ID residue 108 VAL Chi-restraints excluded: chain ID residue 115 VAL Chi-restraints excluded: chain ID residue 123 THR Chi-restraints excluded: chain ID residue 146 HIS Chi-restraints excluded: chain ID residue 154 VAL Chi-restraints excluded: chain IH residue 281 LEU Chi-restraints excluded: chain IH residue 288 VAL Chi-restraints excluded: chain IH residue 297 VAL Chi-restraints excluded: chain IH residue 311 LYS Chi-restraints excluded: chain IH residue 316 THR Chi-restraints excluded: chain IH residue 339 GLU Chi-restraints excluded: chain IH residue 340 MET Chi-restraints excluded: chain IH residue 359 VAL Chi-restraints excluded: chain IK residue 46 ASP Chi-restraints excluded: chain IK residue 70 VAL Chi-restraints excluded: chain IK residue 76 ILE Chi-restraints excluded: chain IK residue 117 THR Chi-restraints excluded: chain IK residue 119 TYR Chi-restraints excluded: chain IK residue 124 VAL Chi-restraints excluded: chain IK residue 125 SER Chi-restraints excluded: chain IK residue 153 ILE Chi-restraints excluded: chain IK residue 159 LEU Chi-restraints excluded: chain IK residue 183 THR Chi-restraints excluded: chain Id residue 38 THR Chi-restraints excluded: chain Id residue 40 LYS Chi-restraints excluded: chain Id residue 63 THR Chi-restraints excluded: chain Id residue 91 ILE Chi-restraints excluded: chain Id residue 127 SER Chi-restraints excluded: chain Id residue 138 GLN Chi-restraints excluded: chain Id residue 153 VAL Chi-restraints excluded: chain JC residue 127 ILE Chi-restraints excluded: chain JC residue 131 THR Chi-restraints excluded: chain JC residue 143 THR Chi-restraints excluded: chain JC residue 146 THR Chi-restraints excluded: chain JC residue 156 VAL Chi-restraints excluded: chain JC residue 173 LYS Chi-restraints excluded: chain JC residue 175 ILE Chi-restraints excluded: chain JC residue 181 GLU Chi-restraints excluded: chain JC residue 189 ASP Chi-restraints excluded: chain JC residue 221 VAL Chi-restraints excluded: chain JC residue 228 HIS Chi-restraints excluded: chain JC residue 231 LEU Chi-restraints excluded: chain JC residue 247 LEU Chi-restraints excluded: chain JC residue 258 ASN Chi-restraints excluded: chain JD residue 46 VAL Chi-restraints excluded: chain JD residue 63 THR Chi-restraints excluded: chain JD residue 70 THR Chi-restraints excluded: chain JD residue 71 LEU Chi-restraints excluded: chain JD residue 86 ASP Chi-restraints excluded: chain JD residue 100 LYS Chi-restraints excluded: chain JD residue 108 VAL Chi-restraints excluded: chain JD residue 115 VAL Chi-restraints excluded: chain JD residue 123 THR Chi-restraints excluded: chain JD residue 144 SER Chi-restraints excluded: chain JD residue 153 VAL Chi-restraints excluded: chain JH residue 288 VAL Chi-restraints excluded: chain JH residue 297 VAL Chi-restraints excluded: chain JH residue 309 ASN Chi-restraints excluded: chain JH residue 314 VAL Chi-restraints excluded: chain JH residue 317 ASN Chi-restraints excluded: chain JH residue 318 LEU Chi-restraints excluded: chain JH residue 343 SER Chi-restraints excluded: chain JH residue 349 SER Chi-restraints excluded: chain JH residue 353 LYS Chi-restraints excluded: chain JH residue 359 VAL Chi-restraints excluded: chain JK residue 46 ASP Chi-restraints excluded: chain JK residue 55 LYS Chi-restraints excluded: chain JK residue 86 ASP Chi-restraints excluded: chain JK residue 92 ASN Chi-restraints excluded: chain JK residue 98 LEU Chi-restraints excluded: chain JK residue 117 THR Chi-restraints excluded: chain JK residue 118 SER Chi-restraints excluded: chain JK residue 119 TYR Chi-restraints excluded: chain JK residue 120 SER Chi-restraints excluded: chain JK residue 141 SER Chi-restraints excluded: chain JK residue 151 SER Chi-restraints excluded: chain JK residue 169 THR Chi-restraints excluded: chain JK residue 181 GLU Chi-restraints excluded: chain JK residue 183 THR Chi-restraints excluded: chain Jd residue 43 GLU Chi-restraints excluded: chain Jd residue 53 LEU Chi-restraints excluded: chain Jd residue 73 ILE Chi-restraints excluded: chain Jd residue 80 GLN Chi-restraints excluded: chain Jd residue 95 THR Chi-restraints excluded: chain Jd residue 112 SER Chi-restraints excluded: chain Jd residue 117 VAL Chi-restraints excluded: chain Jd residue 154 VAL Chi-restraints excluded: chain Jd residue 161 ILE Chi-restraints excluded: chain KC residue 65 SER Chi-restraints excluded: chain KC residue 130 ARG Chi-restraints excluded: chain KC residue 139 HIS Chi-restraints excluded: chain KC residue 143 THR Chi-restraints excluded: chain KC residue 153 MET Chi-restraints excluded: chain KC residue 175 ILE Chi-restraints excluded: chain KC residue 190 GLN Chi-restraints excluded: chain KC residue 233 VAL Chi-restraints excluded: chain KC residue 246 VAL Chi-restraints excluded: chain KC residue 256 ASN Chi-restraints excluded: chain KC residue 258 ASN Chi-restraints excluded: chain KC residue 266 VAL Chi-restraints excluded: chain KD residue 46 VAL Chi-restraints excluded: chain KD residue 63 THR Chi-restraints excluded: chain KD residue 69 ASN Chi-restraints excluded: chain KD residue 71 LEU Chi-restraints excluded: chain KD residue 85 VAL Chi-restraints excluded: chain KD residue 115 VAL Chi-restraints excluded: chain KD residue 119 ILE Chi-restraints excluded: chain KD residue 136 ASP Chi-restraints excluded: chain KD residue 153 VAL Chi-restraints excluded: chain KH residue 286 GLU Chi-restraints excluded: chain KH residue 314 VAL Chi-restraints excluded: chain KH residue 317 ASN Chi-restraints excluded: chain KH residue 319 THR Chi-restraints excluded: chain KH residue 345 VAL Chi-restraints excluded: chain KK residue 41 LEU Chi-restraints excluded: chain KK residue 46 ASP Chi-restraints excluded: chain KK residue 86 ASP Chi-restraints excluded: chain KK residue 117 THR Chi-restraints excluded: chain KK residue 151 SER Chi-restraints excluded: chain KK residue 182 ILE Chi-restraints excluded: chain KK residue 183 THR Chi-restraints excluded: chain Kd residue 48 VAL Chi-restraints excluded: chain Kd residue 75 ASN Chi-restraints excluded: chain Kd residue 85 VAL Chi-restraints excluded: chain Kd residue 138 GLN Chi-restraints excluded: chain Kd residue 144 SER Chi-restraints excluded: chain Kd residue 156 LEU Chi-restraints excluded: chain Kd residue 161 ILE Chi-restraints excluded: chain LC residue 62 THR Chi-restraints excluded: chain LC residue 64 LEU Chi-restraints excluded: chain LC residue 180 THR Chi-restraints excluded: chain LC residue 229 THR Chi-restraints excluded: chain LC residue 231 LEU Chi-restraints excluded: chain LD residue 30 ILE Chi-restraints excluded: chain LD residue 46 VAL Chi-restraints excluded: chain LD residue 61 VAL Chi-restraints excluded: chain LD residue 62 ILE Chi-restraints excluded: chain LD residue 63 THR Chi-restraints excluded: chain LD residue 85 VAL Chi-restraints excluded: chain LD residue 108 VAL Chi-restraints excluded: chain LD residue 109 LEU Chi-restraints excluded: chain LD residue 115 VAL Chi-restraints excluded: chain LD residue 123 THR Chi-restraints excluded: chain LD residue 124 LYS Chi-restraints excluded: chain LD residue 126 GLU Chi-restraints excluded: chain LD residue 154 VAL Chi-restraints excluded: chain LH residue 286 GLU Chi-restraints excluded: chain LH residue 288 VAL Chi-restraints excluded: chain LH residue 312 MET Chi-restraints excluded: chain LH residue 317 ASN Chi-restraints excluded: chain LH residue 322 SER Chi-restraints excluded: chain LH residue 340 MET Chi-restraints excluded: chain LH residue 342 LYS Chi-restraints excluded: chain LH residue 345 VAL Chi-restraints excluded: chain LK residue 46 ASP Chi-restraints excluded: chain LK residue 67 VAL Chi-restraints excluded: chain LK residue 76 ILE Chi-restraints excluded: chain LK residue 86 ASP Chi-restraints excluded: chain LK residue 147 GLN Chi-restraints excluded: chain LK residue 151 SER Chi-restraints excluded: chain LK residue 159 LEU Chi-restraints excluded: chain LK residue 183 THR Chi-restraints excluded: chain LK residue 188 VAL Chi-restraints excluded: chain Ld residue 63 THR Chi-restraints excluded: chain Ld residue 75 ASN Chi-restraints excluded: chain Ld residue 154 VAL Chi-restraints excluded: chain MC residue 98 SER Chi-restraints excluded: chain MC residue 99 LEU Chi-restraints excluded: chain MC residue 134 VAL Chi-restraints excluded: chain MC residue 143 THR Chi-restraints excluded: chain MC residue 177 CYS Chi-restraints excluded: chain MC residue 228 HIS Chi-restraints excluded: chain MC residue 229 THR Chi-restraints excluded: chain MC residue 231 LEU Chi-restraints excluded: chain MC residue 246 VAL Chi-restraints excluded: chain MC residue 258 ASN Chi-restraints excluded: chain MD residue 26 LYS Chi-restraints excluded: chain MD residue 30 ILE Chi-restraints excluded: chain MD residue 46 VAL Chi-restraints excluded: chain MD residue 63 THR Chi-restraints excluded: chain MD residue 67 LYS Chi-restraints excluded: chain MD residue 69 ASN Chi-restraints excluded: chain MD residue 72 THR Chi-restraints excluded: chain MD residue 85 VAL Chi-restraints excluded: chain MD residue 95 THR Chi-restraints excluded: chain MD residue 108 VAL Chi-restraints excluded: chain MD residue 115 VAL Chi-restraints excluded: chain MD residue 117 VAL Chi-restraints excluded: chain MD residue 146 HIS Chi-restraints excluded: chain MD residue 150 ASN Chi-restraints excluded: chain MH residue 288 VAL Chi-restraints excluded: chain MH residue 297 VAL Chi-restraints excluded: chain MH residue 307 LEU Chi-restraints excluded: chain MH residue 317 ASN Chi-restraints excluded: chain MH residue 328 SER Chi-restraints excluded: chain MH residue 336 HIS Chi-restraints excluded: chain MH residue 346 LEU Chi-restraints excluded: chain MK residue 46 ASP Chi-restraints excluded: chain MK residue 50 ASP Chi-restraints excluded: chain MK residue 92 ASN Chi-restraints excluded: chain MK residue 95 SER Chi-restraints excluded: chain MK residue 119 TYR Chi-restraints excluded: chain MK residue 120 SER Chi-restraints excluded: chain MK residue 183 THR Chi-restraints excluded: chain MK residue 188 VAL Chi-restraints excluded: chain Md residue 38 THR Chi-restraints excluded: chain Md residue 53 LEU Chi-restraints excluded: chain Md residue 75 ASN Chi-restraints excluded: chain Md residue 82 ARG Chi-restraints excluded: chain Md residue 88 SER Chi-restraints excluded: chain Md residue 126 GLU Chi-restraints excluded: chain Md residue 153 VAL Chi-restraints excluded: chain N residue 101 SER Chi-restraints excluded: chain N residue 115 GLN Chi-restraints excluded: chain N residue 130 ASP Chi-restraints excluded: chain N residue 172 VAL Chi-restraints excluded: chain N residue 203 LEU Chi-restraints excluded: chain O residue 110 GLN Chi-restraints excluded: chain O residue 115 GLN Chi-restraints excluded: chain O residue 125 LEU Chi-restraints excluded: chain O residue 143 ILE Chi-restraints excluded: chain O residue 150 ASN Chi-restraints excluded: chain O residue 154 LEU Chi-restraints excluded: chain O residue 155 LEU Chi-restraints excluded: chain O residue 172 VAL Chi-restraints excluded: chain O residue 216 ASP Chi-restraints excluded: chain P residue 110 GLN Chi-restraints excluded: chain P residue 134 MET Chi-restraints excluded: chain P residue 140 LEU Chi-restraints excluded: chain P residue 165 VAL Chi-restraints excluded: chain P residue 211 LYS Chi-restraints excluded: chain Q residue 129 THR Chi-restraints excluded: chain Q residue 143 ILE Chi-restraints excluded: chain Q residue 162 THR Chi-restraints excluded: chain Q residue 172 VAL Chi-restraints excluded: chain Q residue 211 LYS Chi-restraints excluded: chain R residue 122 THR Chi-restraints excluded: chain R residue 124 THR Chi-restraints excluded: chain R residue 130 ASP Chi-restraints excluded: chain R residue 134 MET Chi-restraints excluded: chain R residue 139 ARG Chi-restraints excluded: chain R residue 140 LEU Chi-restraints excluded: chain R residue 143 ILE Chi-restraints excluded: chain R residue 170 ASP Chi-restraints excluded: chain R residue 182 SER Chi-restraints excluded: chain R residue 210 ASP Chi-restraints excluded: chain R residue 230 GLU Chi-restraints excluded: chain S residue 100 ASP Chi-restraints excluded: chain S residue 162 THR Chi-restraints excluded: chain S residue 165 VAL Chi-restraints excluded: chain S residue 223 SER Chi-restraints excluded: chain T residue 101 SER Chi-restraints excluded: chain T residue 172 VAL Chi-restraints excluded: chain T residue 196 ASN Chi-restraints excluded: chain T residue 221 HIS Chi-restraints excluded: chain U residue 100 ASP Chi-restraints excluded: chain U residue 140 LEU Chi-restraints excluded: chain U residue 143 ILE Chi-restraints excluded: chain U residue 169 THR Chi-restraints excluded: chain U residue 216 ASP Chi-restraints excluded: chain V residue 111 LYS Chi-restraints excluded: chain V residue 143 ILE Chi-restraints excluded: chain V residue 155 LEU Chi-restraints excluded: chain V residue 162 THR Chi-restraints excluded: chain V residue 165 VAL Chi-restraints excluded: chain V residue 169 THR Chi-restraints excluded: chain V residue 172 VAL Chi-restraints excluded: chain V residue 174 SER Chi-restraints excluded: chain V residue 211 LYS Chi-restraints excluded: chain V residue 230 GLU Chi-restraints excluded: chain W residue 130 ASP Chi-restraints excluded: chain W residue 131 LYS Chi-restraints excluded: chain W residue 143 ILE Chi-restraints excluded: chain W residue 144 CYS Chi-restraints excluded: chain W residue 155 LEU Chi-restraints excluded: chain X residue 108 ASP Chi-restraints excluded: chain X residue 143 ILE Chi-restraints excluded: chain X residue 155 LEU Chi-restraints excluded: chain X residue 162 THR Chi-restraints excluded: chain X residue 225 GLN Chi-restraints excluded: chain X residue 230 GLU Chi-restraints excluded: chain Y residue 125 LEU Chi-restraints excluded: chain Y residue 126 ILE Chi-restraints excluded: chain Y residue 129 THR Chi-restraints excluded: chain Y residue 130 ASP Chi-restraints excluded: chain Y residue 151 VAL Chi-restraints excluded: chain Y residue 165 VAL Chi-restraints excluded: chain Y residue 172 VAL Chi-restraints excluded: chain Z residue 109 LEU Chi-restraints excluded: chain Z residue 130 ASP Chi-restraints excluded: chain Z residue 139 ARG Chi-restraints excluded: chain Z residue 143 ILE Chi-restraints excluded: chain Z residue 162 THR Chi-restraints excluded: chain Z residue 165 VAL Chi-restraints excluded: chain Z residue 172 VAL Chi-restraints excluded: chain Z residue 181 LEU Chi-restraints excluded: chain Z residue 203 LEU Chi-restraints excluded: chain Z residue 211 LYS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1801 random chunks: chunk 585 optimal weight: 9.9990 chunk 1567 optimal weight: 2.9990 chunk 344 optimal weight: 0.5980 chunk 1022 optimal weight: 0.9980 chunk 429 optimal weight: 0.7980 chunk 1742 optimal weight: 2.9990 chunk 1446 optimal weight: 0.9980 chunk 806 optimal weight: 0.9990 chunk 144 optimal weight: 10.0000 chunk 576 optimal weight: 10.0000 chunk 914 optimal weight: 0.9980 overall best weight: 0.8780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** AC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** CK 100 ASN ** DC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** DD 146 HIS ** EC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** EH 356 GLN Ed 138 GLN FC 190 GLN FH 356 GLN HD 31 ASN ** HH 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** IC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** IC 149 GLN Id 138 GLN JD 69 ASN ** Jd 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** KH 341 GLN Kd 138 GLN LC 97 ASN MK 100 ASN ** N 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 141 ASN P 196 ASN ** Q 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 177 HIS ** Q 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 141 ASN ** S 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 226 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 115 GLN T 177 HIS ** U 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7303 moved from start: 0.3025 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.080 126538 Z= 0.197 Angle : 0.687 12.424 173154 Z= 0.337 Chirality : 0.040 0.306 21355 Planarity : 0.004 0.114 22853 Dihedral : 5.972 59.954 19886 Min Nonbonded Distance : 2.077 Molprobity Statistics. All-atom Clashscore : 15.04 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.14 % Favored : 94.86 % Rotamer: Outliers : 7.09 % Allowed : 30.05 % Favored : 62.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.13 (0.08), residues: 10816 helix: 1.12 (0.08), residues: 3822 sheet: -0.21 (0.11), residues: 2067 loop : -0.96 (0.09), residues: 4927 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRPBD 87 HIS 0.011 0.001 HISDD 146 PHE 0.030 0.001 PHEMK 155 TYR 0.033 0.002 TYRKK 123 ARG 0.015 0.000 ARG N 123 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21632 Ramachandran restraints generated. 10816 Oldfield, 0 Emsley, 10816 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21632 Ramachandran restraints generated. 10816 Oldfield, 0 Emsley, 10816 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3593 residues out of total 9399 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 666 poor density : 2927 time to evaluate : 8.694 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: AC 61 GLU cc_start: 0.8301 (OUTLIER) cc_final: 0.7849 (mp0) REVERT: AC 77 LYS cc_start: 0.9439 (tttt) cc_final: 0.8888 (tttp) REVERT: AC 81 GLU cc_start: 0.8962 (mt-10) cc_final: 0.8695 (mm-30) REVERT: AC 112 GLU cc_start: 0.8365 (tt0) cc_final: 0.8022 (tt0) REVERT: AC 126 ARG cc_start: 0.8617 (OUTLIER) cc_final: 0.8368 (ttt-90) REVERT: AC 149 GLN cc_start: 0.8462 (mt0) cc_final: 0.8168 (mp10) REVERT: AC 185 LYS cc_start: 0.9304 (mtmm) cc_final: 0.8811 (mttp) REVERT: AC 239 GLU cc_start: 0.9189 (tt0) cc_final: 0.8749 (mt-10) REVERT: AC 254 GLU cc_start: 0.8952 (pt0) cc_final: 0.8679 (pm20) REVERT: AC 256 ASN cc_start: 0.9454 (OUTLIER) cc_final: 0.8716 (p0) REVERT: AC 258 ASN cc_start: 0.9230 (m-40) cc_final: 0.7970 (p0) REVERT: AC 259 SER cc_start: 0.9560 (OUTLIER) cc_final: 0.9220 (t) REVERT: AD 50 ASP cc_start: 0.9029 (p0) cc_final: 0.8749 (p0) REVERT: AD 54 GLU cc_start: 0.8832 (mt-10) cc_final: 0.8354 (mp0) REVERT: AD 57 LYS cc_start: 0.9001 (mttt) cc_final: 0.8608 (mttp) REVERT: AD 59 GLU cc_start: 0.7441 (pm20) cc_final: 0.6710 (pm20) REVERT: AD 109 LEU cc_start: 0.9044 (tp) cc_final: 0.8648 (tt) REVERT: AD 126 GLU cc_start: 0.8701 (tp30) cc_final: 0.8349 (tp30) REVERT: AD 130 GLU cc_start: 0.8317 (OUTLIER) cc_final: 0.8013 (mp0) REVERT: AD 136 ASP cc_start: 0.8973 (t0) cc_final: 0.8681 (t0) REVERT: AD 152 GLN cc_start: 0.9101 (mt0) cc_final: 0.8809 (pp30) REVERT: AH 278 ASN cc_start: 0.8450 (t0) cc_final: 0.7841 (t0) REVERT: AH 329 MET cc_start: 0.8594 (mtt) cc_final: 0.8339 (mtt) REVERT: AH 342 LYS cc_start: 0.9498 (pttt) cc_final: 0.9236 (ptpt) REVERT: AK 50 ASP cc_start: 0.8916 (m-30) cc_final: 0.8203 (p0) REVERT: AK 55 LYS cc_start: 0.9082 (ttmm) cc_final: 0.8680 (tttp) REVERT: AK 59 ASP cc_start: 0.8928 (m-30) cc_final: 0.8607 (m-30) REVERT: AK 66 LYS cc_start: 0.8849 (ttmm) cc_final: 0.8588 (ttmm) REVERT: AK 91 LEU cc_start: 0.8577 (OUTLIER) cc_final: 0.8163 (tp) REVERT: AK 100 ASN cc_start: 0.8447 (m-40) cc_final: 0.8100 (m-40) REVERT: AK 107 LYS cc_start: 0.9165 (mttp) cc_final: 0.8893 (mmtm) REVERT: AK 122 LYS cc_start: 0.9403 (mttp) cc_final: 0.8633 (tptp) REVERT: AK 168 TYR cc_start: 0.8389 (t80) cc_final: 0.7978 (t80) REVERT: Ad 36 ASP cc_start: 0.8667 (t0) cc_final: 0.8458 (t0) REVERT: Ad 79 LEU cc_start: 0.9613 (tp) cc_final: 0.9397 (tp) REVERT: Ad 93 GLU cc_start: 0.8929 (mm-30) cc_final: 0.8326 (tp30) REVERT: BC 77 LYS cc_start: 0.9406 (tttt) cc_final: 0.8530 (tttp) REVERT: BC 81 GLU cc_start: 0.8667 (mt-10) cc_final: 0.8194 (mp0) REVERT: BC 86 GLN cc_start: 0.9022 (mm-40) cc_final: 0.8791 (mm-40) REVERT: BC 150 TYR cc_start: 0.9200 (m-80) cc_final: 0.8648 (m-10) REVERT: BC 155 TYR cc_start: 0.8941 (t80) cc_final: 0.8668 (t80) REVERT: BC 179 TYR cc_start: 0.9368 (m-10) cc_final: 0.9024 (m-10) REVERT: BC 182 ARG cc_start: 0.8657 (ttm110) cc_final: 0.8190 (ttm110) REVERT: BC 185 LYS cc_start: 0.9211 (mtmm) cc_final: 0.8665 (mtmm) REVERT: BC 190 GLN cc_start: 0.9231 (tt0) cc_final: 0.8854 (tp40) REVERT: BC 199 ILE cc_start: 0.9393 (OUTLIER) cc_final: 0.9179 (mt) REVERT: BC 203 LYS cc_start: 0.9362 (ttpp) cc_final: 0.8867 (ttmm) REVERT: BC 228 HIS cc_start: 0.8336 (OUTLIER) cc_final: 0.7447 (p90) REVERT: BD 35 ASP cc_start: 0.8241 (t0) cc_final: 0.7970 (t70) REVERT: BD 43 GLU cc_start: 0.8975 (OUTLIER) cc_final: 0.8744 (mt-10) REVERT: BD 52 MET cc_start: 0.9248 (mmm) cc_final: 0.8914 (tpp) REVERT: BD 54 GLU cc_start: 0.8839 (mt-10) cc_final: 0.8334 (mt-10) REVERT: BD 71 LEU cc_start: 0.9278 (tp) cc_final: 0.8928 (tt) REVERT: BD 79 LEU cc_start: 0.9356 (mt) cc_final: 0.8965 (mt) REVERT: BD 80 GLN cc_start: 0.9372 (mm110) cc_final: 0.8854 (mp10) REVERT: BD 87 TRP cc_start: 0.8841 (OUTLIER) cc_final: 0.8113 (t-100) REVERT: BD 92 GLU cc_start: 0.9056 (pm20) cc_final: 0.8850 (pm20) REVERT: BD 97 ARG cc_start: 0.8679 (mmm-85) cc_final: 0.8338 (mmt-90) REVERT: BD 103 HIS cc_start: 0.8959 (m-70) cc_final: 0.8688 (m90) REVERT: BD 126 GLU cc_start: 0.8655 (tp30) cc_final: 0.8196 (tp30) REVERT: BD 128 LEU cc_start: 0.9287 (pt) cc_final: 0.8974 (pt) REVERT: BD 130 GLU cc_start: 0.9128 (mt-10) cc_final: 0.8840 (mt-10) REVERT: BH 278 ASN cc_start: 0.8333 (t0) cc_final: 0.7508 (t0) REVERT: BH 280 LEU cc_start: 0.9330 (tp) cc_final: 0.8975 (tp) REVERT: BH 281 LEU cc_start: 0.9324 (mt) cc_final: 0.9041 (mt) REVERT: BH 312 MET cc_start: 0.8789 (ptp) cc_final: 0.8361 (ptp) REVERT: BH 339 GLU cc_start: 0.8203 (tt0) cc_final: 0.7316 (tt0) REVERT: BH 360 GLU cc_start: 0.8337 (mp0) cc_final: 0.7604 (mp0) REVERT: BK 98 LEU cc_start: 0.9490 (tp) cc_final: 0.9123 (tp) REVERT: BK 122 LYS cc_start: 0.9381 (mttp) cc_final: 0.8718 (tptp) REVERT: BK 123 TYR cc_start: 0.8373 (t80) cc_final: 0.8165 (t80) REVERT: BK 129 GLU cc_start: 0.8471 (tp30) cc_final: 0.8100 (mm-30) REVERT: BK 181 GLU cc_start: 0.8511 (pm20) cc_final: 0.7642 (pm20) REVERT: Bd 52 MET cc_start: 0.9008 (tpp) cc_final: 0.8533 (tpt) REVERT: Bd 55 MET cc_start: 0.9263 (tmm) cc_final: 0.8975 (tmm) REVERT: Bd 59 GLU cc_start: 0.9095 (mt-10) cc_final: 0.8639 (mt-10) REVERT: Bd 63 THR cc_start: 0.8254 (OUTLIER) cc_final: 0.7847 (p) REVERT: Bd 93 GLU cc_start: 0.8865 (tt0) cc_final: 0.8198 (tm-30) REVERT: Bd 94 LEU cc_start: 0.9666 (tp) cc_final: 0.9435 (tp) REVERT: Bd 114 SER cc_start: 0.8621 (m) cc_final: 0.8182 (t) REVERT: Bd 126 GLU cc_start: 0.8767 (tt0) cc_final: 0.8003 (tt0) REVERT: Bd 127 SER cc_start: 0.9166 (OUTLIER) cc_final: 0.8750 (p) REVERT: Bd 134 ASP cc_start: 0.8955 (p0) cc_final: 0.8520 (p0) REVERT: Bd 138 GLN cc_start: 0.9002 (tt0) cc_final: 0.8783 (tt0) REVERT: Bd 152 GLN cc_start: 0.8552 (mm-40) cc_final: 0.8174 (mm-40) REVERT: Bd 157 ARG cc_start: 0.9222 (OUTLIER) cc_final: 0.8771 (mtt90) REVERT: CC 77 LYS cc_start: 0.9243 (tttt) cc_final: 0.8845 (tttp) REVERT: CC 81 GLU cc_start: 0.8550 (mt-10) cc_final: 0.8192 (mt-10) REVERT: CC 86 GLN cc_start: 0.9157 (mm-40) cc_final: 0.8072 (mm-40) REVERT: CC 95 ASP cc_start: 0.8931 (t0) cc_final: 0.8501 (t0) REVERT: CC 123 GLN cc_start: 0.9407 (mt0) cc_final: 0.9079 (mp10) REVERT: CC 136 LYS cc_start: 0.9250 (mtmm) cc_final: 0.8955 (mtmm) REVERT: CC 141 ILE cc_start: 0.9041 (tp) cc_final: 0.8573 (pt) REVERT: CC 180 THR cc_start: 0.8897 (OUTLIER) cc_final: 0.8417 (p) REVERT: CC 181 GLU cc_start: 0.8514 (tm-30) cc_final: 0.8056 (tm-30) REVERT: CC 182 ARG cc_start: 0.8591 (ttm110) cc_final: 0.8133 (ttm110) REVERT: CC 185 LYS cc_start: 0.8911 (mtmm) cc_final: 0.8231 (mtmm) REVERT: CC 203 LYS cc_start: 0.9277 (ttpp) cc_final: 0.9056 (mtpp) REVERT: CC 225 TYR cc_start: 0.7729 (t80) cc_final: 0.7410 (t80) REVERT: CD 27 LYS cc_start: 0.9309 (mmmm) cc_final: 0.8944 (mmtp) REVERT: CD 43 GLU cc_start: 0.8564 (pt0) cc_final: 0.8278 (pt0) REVERT: CD 50 ASP cc_start: 0.8543 (p0) cc_final: 0.8264 (p0) REVERT: CD 54 GLU cc_start: 0.8580 (mt-10) cc_final: 0.7792 (mt-10) REVERT: CD 68 ASP cc_start: 0.9392 (p0) cc_final: 0.9073 (p0) REVERT: CD 105 ARG cc_start: 0.8962 (ttm110) cc_final: 0.8536 (tpp80) REVERT: CD 126 GLU cc_start: 0.9000 (tp30) cc_final: 0.8763 (tp30) REVERT: CH 278 ASN cc_start: 0.8171 (t0) cc_final: 0.7165 (t0) REVERT: CH 279 ASP cc_start: 0.9171 (p0) cc_final: 0.8889 (p0) REVERT: CH 286 GLU cc_start: 0.8919 (mm-30) cc_final: 0.8294 (mt-10) REVERT: CH 297 VAL cc_start: 0.9452 (OUTLIER) cc_final: 0.9041 (m) REVERT: CH 311 LYS cc_start: 0.9483 (mmtm) cc_final: 0.9153 (mmmm) REVERT: CH 312 MET cc_start: 0.8561 (ptp) cc_final: 0.8306 (ptp) REVERT: CH 313 TYR cc_start: 0.9297 (m-80) cc_final: 0.8991 (m-80) REVERT: CH 329 MET cc_start: 0.7994 (mtt) cc_final: 0.7644 (mtt) REVERT: CH 339 GLU cc_start: 0.8634 (tt0) cc_final: 0.8178 (tt0) REVERT: CH 353 LYS cc_start: 0.9368 (OUTLIER) cc_final: 0.9109 (tptp) REVERT: CH 360 GLU cc_start: 0.8140 (mp0) cc_final: 0.7782 (mp0) REVERT: CK 55 LYS cc_start: 0.9282 (ttmm) cc_final: 0.9037 (tttp) REVERT: CK 63 LYS cc_start: 0.9122 (mtpp) cc_final: 0.8830 (mtmm) REVERT: CK 66 LYS cc_start: 0.9039 (tptm) cc_final: 0.8727 (tppt) REVERT: CK 86 ASP cc_start: 0.8707 (p0) cc_final: 0.8307 (p0) REVERT: CK 101 GLU cc_start: 0.8310 (pt0) cc_final: 0.7956 (pm20) REVERT: CK 107 LYS cc_start: 0.9530 (mtmt) cc_final: 0.9241 (mttp) REVERT: CK 108 GLN cc_start: 0.9336 (mm-40) cc_final: 0.9078 (mm-40) REVERT: CK 157 GLN cc_start: 0.8926 (pt0) cc_final: 0.8291 (pm20) REVERT: Cd 43 GLU cc_start: 0.8676 (pp20) cc_final: 0.8220 (pp20) REVERT: Cd 55 MET cc_start: 0.9370 (tmm) cc_final: 0.9119 (tmm) REVERT: Cd 126 GLU cc_start: 0.8186 (tt0) cc_final: 0.7793 (tt0) REVERT: Cd 130 GLU cc_start: 0.8780 (mm-30) cc_final: 0.8489 (mm-30) REVERT: Cd 152 GLN cc_start: 0.9090 (mp10) cc_final: 0.8419 (mm-40) REVERT: Cd 155 GLU cc_start: 0.7151 (pt0) cc_final: 0.6598 (pt0) REVERT: DC 81 GLU cc_start: 0.8997 (mt-10) cc_final: 0.8791 (mt-10) REVERT: DC 86 GLN cc_start: 0.9023 (mm-40) cc_final: 0.8173 (mm-40) REVERT: DC 133 LYS cc_start: 0.8898 (tttm) cc_final: 0.8507 (tttp) REVERT: DC 136 LYS cc_start: 0.9169 (mtmt) cc_final: 0.8906 (mtmt) REVERT: DC 181 GLU cc_start: 0.8846 (tm-30) cc_final: 0.8211 (tm-30) REVERT: DC 182 ARG cc_start: 0.8413 (ttm110) cc_final: 0.8135 (ttm110) REVERT: DC 185 LYS cc_start: 0.8826 (ptpp) cc_final: 0.8226 (mtmm) REVERT: DC 190 GLN cc_start: 0.8625 (tm-30) cc_final: 0.8325 (tm-30) REVERT: DC 203 LYS cc_start: 0.9598 (ttpp) cc_final: 0.9292 (ttmm) REVERT: DC 214 LYS cc_start: 0.9269 (ttpt) cc_final: 0.8459 (ttmm) REVERT: DD 40 LYS cc_start: 0.8333 (tttt) cc_final: 0.7564 (tttm) REVERT: DD 43 GLU cc_start: 0.8475 (mt-10) cc_final: 0.6873 (mt-10) REVERT: DD 55 MET cc_start: 0.8789 (ttp) cc_final: 0.8538 (ttp) REVERT: DD 59 GLU cc_start: 0.7567 (mt-10) cc_final: 0.7162 (mp0) REVERT: DD 68 ASP cc_start: 0.8849 (p0) cc_final: 0.8363 (p0) REVERT: DD 124 LYS cc_start: 0.8682 (mmmt) cc_final: 0.8162 (mmmt) REVERT: DD 126 GLU cc_start: 0.8351 (tm-30) cc_final: 0.8016 (tm-30) REVERT: DD 134 ASP cc_start: 0.9157 (t0) cc_final: 0.8877 (t0) REVERT: DD 141 LYS cc_start: 0.9163 (mmmt) cc_final: 0.8939 (mmmt) REVERT: DH 278 ASN cc_start: 0.8898 (t0) cc_final: 0.8066 (t0) REVERT: DH 286 GLU cc_start: 0.8678 (OUTLIER) cc_final: 0.8025 (mt-10) REVERT: DH 311 LYS cc_start: 0.9277 (mttm) cc_final: 0.8929 (mttm) REVERT: DH 312 MET cc_start: 0.9143 (ptp) cc_final: 0.8902 (ptt) REVERT: DH 356 GLN cc_start: 0.9089 (mt0) cc_final: 0.8753 (mt0) REVERT: DK 62 LYS cc_start: 0.9579 (mttt) cc_final: 0.9090 (mtmt) REVERT: DK 101 GLU cc_start: 0.8866 (tm-30) cc_final: 0.8261 (tm-30) REVERT: DK 129 GLU cc_start: 0.8776 (tp30) cc_final: 0.8522 (tm-30) REVERT: Dd 54 GLU cc_start: 0.8370 (pp20) cc_final: 0.7584 (pp20) REVERT: Dd 59 GLU cc_start: 0.8870 (mt-10) cc_final: 0.7929 (mt-10) REVERT: Dd 73 ILE cc_start: 0.9414 (mt) cc_final: 0.9186 (mp) REVERT: Dd 114 SER cc_start: 0.9168 (p) cc_final: 0.8507 (m) REVERT: Dd 126 GLU cc_start: 0.8661 (mm-30) cc_final: 0.8171 (mm-30) REVERT: Dd 136 ASP cc_start: 0.9093 (t0) cc_final: 0.8743 (t0) REVERT: Dd 138 GLN cc_start: 0.9282 (tt0) cc_final: 0.8795 (tt0) REVERT: EC 60 LYS cc_start: 0.8483 (pttm) cc_final: 0.8140 (ptpp) REVERT: EC 65 SER cc_start: 0.8978 (m) cc_final: 0.8570 (p) REVERT: EC 129 ASP cc_start: 0.8587 (t70) cc_final: 0.8326 (t70) REVERT: EC 149 GLN cc_start: 0.9117 (mt0) cc_final: 0.8863 (mt0) REVERT: EC 181 GLU cc_start: 0.8411 (mm-30) cc_final: 0.8159 (tm-30) REVERT: EC 185 LYS cc_start: 0.9460 (mtmm) cc_final: 0.8869 (mtmm) REVERT: EC 199 ILE cc_start: 0.8758 (mt) cc_final: 0.8454 (mt) REVERT: ED 27 LYS cc_start: 0.8944 (mmmm) cc_final: 0.8605 (mmmt) REVERT: ED 54 GLU cc_start: 0.8754 (mt-10) cc_final: 0.8472 (mp0) REVERT: ED 136 ASP cc_start: 0.8586 (t70) cc_final: 0.8263 (t0) REVERT: ED 141 LYS cc_start: 0.9101 (mmmt) cc_final: 0.8792 (mmmt) REVERT: ED 152 GLN cc_start: 0.8535 (mm-40) cc_final: 0.8246 (mm-40) REVERT: EH 353 LYS cc_start: 0.9310 (tptp) cc_final: 0.9091 (tppp) REVERT: EH 354 VAL cc_start: 0.9402 (t) cc_final: 0.9176 (m) REVERT: EH 355 MET cc_start: 0.9101 (mtp) cc_final: 0.8745 (mtp) REVERT: EK 65 ILE cc_start: 0.9092 (mm) cc_final: 0.8709 (mm) REVERT: EK 181 GLU cc_start: 0.7135 (pm20) cc_final: 0.6326 (pm20) REVERT: Ed 32 ASN cc_start: 0.9432 (m-40) cc_final: 0.8987 (m110) REVERT: Ed 55 MET cc_start: 0.9235 (tmm) cc_final: 0.8975 (tmm) REVERT: Ed 59 GLU cc_start: 0.9302 (mt-10) cc_final: 0.8965 (mt-10) REVERT: FC 61 GLU cc_start: 0.8104 (tm-30) cc_final: 0.7659 (tm-30) REVERT: FC 77 LYS cc_start: 0.9051 (tttt) cc_final: 0.8840 (tttp) REVERT: FC 86 GLN cc_start: 0.9300 (mm-40) cc_final: 0.8457 (mm-40) REVERT: FC 123 GLN cc_start: 0.9092 (mm-40) cc_final: 0.8633 (mm-40) REVERT: FC 133 LYS cc_start: 0.9345 (tttm) cc_final: 0.8773 (tttp) REVERT: FC 155 TYR cc_start: 0.9085 (t80) cc_final: 0.8748 (t80) REVERT: FC 157 LYS cc_start: 0.7915 (tptt) cc_final: 0.7643 (tppt) REVERT: FC 182 ARG cc_start: 0.8378 (ttm110) cc_final: 0.7787 (ttm110) REVERT: FC 185 LYS cc_start: 0.9200 (mtmm) cc_final: 0.8619 (mtmm) REVERT: FC 211 LEU cc_start: 0.9638 (OUTLIER) cc_final: 0.9326 (tt) REVERT: FD 35 ASP cc_start: 0.8560 (t0) cc_final: 0.8318 (t70) REVERT: FD 78 ASN cc_start: 0.9324 (m-40) cc_final: 0.9076 (p0) REVERT: FD 95 THR cc_start: 0.8648 (p) cc_final: 0.8418 (p) REVERT: FD 111 LYS cc_start: 0.8441 (mmtm) cc_final: 0.8211 (pttm) REVERT: FD 126 GLU cc_start: 0.8458 (tm-30) cc_final: 0.7903 (tm-30) REVERT: FD 133 ARG cc_start: 0.8621 (ttt-90) cc_final: 0.8302 (ttm-80) REVERT: FH 278 ASN cc_start: 0.7799 (t0) cc_final: 0.7394 (t0) REVERT: FH 286 GLU cc_start: 0.8804 (mm-30) cc_final: 0.8402 (mm-30) REVERT: FH 311 LYS cc_start: 0.8976 (mttm) cc_final: 0.8726 (mmmm) REVERT: FH 329 MET cc_start: 0.8032 (mtt) cc_final: 0.7748 (mtt) REVERT: FH 355 MET cc_start: 0.9018 (mtm) cc_final: 0.8707 (mtp) REVERT: FK 55 LYS cc_start: 0.9373 (ttmm) cc_final: 0.8896 (ttmm) REVERT: FK 59 ASP cc_start: 0.8883 (m-30) cc_final: 0.8582 (m-30) REVERT: FK 86 ASP cc_start: 0.8881 (OUTLIER) cc_final: 0.8527 (p0) REVERT: FK 100 ASN cc_start: 0.8550 (m-40) cc_final: 0.8247 (m-40) REVERT: FK 101 GLU cc_start: 0.8540 (tp30) cc_final: 0.8181 (tp30) REVERT: FK 107 LYS cc_start: 0.8936 (mmtm) cc_final: 0.8697 (mptt) REVERT: FK 129 GLU cc_start: 0.8708 (tp30) cc_final: 0.8275 (tm-30) REVERT: FK 157 GLN cc_start: 0.8507 (pt0) cc_final: 0.7946 (pm20) REVERT: FK 180 VAL cc_start: 0.9345 (OUTLIER) cc_final: 0.9102 (p) REVERT: FK 181 GLU cc_start: 0.8411 (OUTLIER) cc_final: 0.7889 (pm20) REVERT: Fd 59 GLU cc_start: 0.9308 (mt-10) cc_final: 0.8720 (mt-10) REVERT: Fd 77 TYR cc_start: 0.8432 (t80) cc_final: 0.8039 (t80) REVERT: Fd 94 LEU cc_start: 0.9276 (tp) cc_final: 0.8956 (tp) REVERT: Fd 138 GLN cc_start: 0.9202 (tt0) cc_final: 0.8940 (tt0) REVERT: Fd 156 LEU cc_start: 0.9572 (OUTLIER) cc_final: 0.9367 (tt) REVERT: GC 77 LYS cc_start: 0.9556 (tttt) cc_final: 0.8824 (tttm) REVERT: GC 81 GLU cc_start: 0.8660 (mt-10) cc_final: 0.8283 (mp0) REVERT: GC 123 GLN cc_start: 0.9136 (mt0) cc_final: 0.8887 (mp10) REVERT: GC 136 LYS cc_start: 0.9087 (OUTLIER) cc_final: 0.8558 (mmmm) REVERT: GC 155 TYR cc_start: 0.8915 (t80) cc_final: 0.8502 (t80) REVERT: GC 182 ARG cc_start: 0.8473 (ttm110) cc_final: 0.7986 (ttm110) REVERT: GC 185 LYS cc_start: 0.8986 (mtmm) cc_final: 0.8717 (mttp) REVERT: GC 190 GLN cc_start: 0.8362 (tm-30) cc_final: 0.7674 (tm-30) REVERT: GC 203 LYS cc_start: 0.9380 (ttpp) cc_final: 0.8981 (ttmm) REVERT: GC 258 ASN cc_start: 0.9242 (m-40) cc_final: 0.8472 (p0) REVERT: GD 26 LYS cc_start: 0.8960 (ptmt) cc_final: 0.8600 (ptmt) REVERT: GD 27 LYS cc_start: 0.9053 (mttp) cc_final: 0.8486 (mmtp) REVERT: GD 43 GLU cc_start: 0.8613 (mt-10) cc_final: 0.7756 (mt-10) REVERT: GD 50 ASP cc_start: 0.8874 (p0) cc_final: 0.8429 (p0) REVERT: GD 54 GLU cc_start: 0.8948 (mt-10) cc_final: 0.8497 (mp0) REVERT: GD 105 ARG cc_start: 0.8523 (ttm110) cc_final: 0.8186 (mtm180) REVERT: GD 136 ASP cc_start: 0.8450 (t70) cc_final: 0.8073 (t0) REVERT: GD 137 TYR cc_start: 0.8863 (t80) cc_final: 0.8057 (t80) REVERT: GH 312 MET cc_start: 0.8367 (ptp) cc_final: 0.7869 (ptp) REVERT: GH 313 TYR cc_start: 0.9219 (m-80) cc_final: 0.8924 (m-80) REVERT: GH 329 MET cc_start: 0.8844 (mtt) cc_final: 0.8573 (mtt) REVERT: GH 338 TYR cc_start: 0.9431 (m-80) cc_final: 0.9078 (m-80) REVERT: GK 62 LYS cc_start: 0.9219 (mttt) cc_final: 0.8974 (mttp) REVERT: GK 72 GLN cc_start: 0.9036 (mt0) cc_final: 0.8817 (mt0) REVERT: GK 83 LEU cc_start: 0.9265 (mt) cc_final: 0.8849 (mp) REVERT: GK 91 LEU cc_start: 0.9402 (mt) cc_final: 0.9126 (tp) REVERT: GK 96 TYR cc_start: 0.8927 (m-80) cc_final: 0.8156 (m-80) REVERT: GK 107 LYS cc_start: 0.9194 (ttmt) cc_final: 0.8794 (mtmt) REVERT: GK 147 GLN cc_start: 0.9103 (mm110) cc_final: 0.8827 (mm110) REVERT: GK 157 GLN cc_start: 0.9169 (pt0) cc_final: 0.8356 (pm20) REVERT: Gd 36 ASP cc_start: 0.8826 (t0) cc_final: 0.7734 (t0) REVERT: Gd 40 LYS cc_start: 0.8797 (OUTLIER) cc_final: 0.8408 (mttm) REVERT: Gd 82 ARG cc_start: 0.8731 (OUTLIER) cc_final: 0.8126 (mmm-85) REVERT: Gd 126 GLU cc_start: 0.8794 (tp30) cc_final: 0.8485 (tt0) REVERT: Gd 138 GLN cc_start: 0.9166 (tt0) cc_final: 0.8397 (tt0) REVERT: HC 77 LYS cc_start: 0.9401 (tttt) cc_final: 0.8923 (ttmt) REVERT: HC 128 SER cc_start: 0.9555 (t) cc_final: 0.8988 (m) REVERT: HC 155 TYR cc_start: 0.9187 (t80) cc_final: 0.8354 (t80) REVERT: HC 190 GLN cc_start: 0.9072 (tt0) cc_final: 0.8862 (tt0) REVERT: HC 203 LYS cc_start: 0.9517 (ttpp) cc_final: 0.9197 (ttpp) REVERT: HC 209 MET cc_start: 0.9073 (mtt) cc_final: 0.8662 (mtm) REVERT: HC 214 LYS cc_start: 0.9178 (ttmm) cc_final: 0.7945 (ttmm) REVERT: HC 220 MET cc_start: 0.9044 (mtt) cc_final: 0.8774 (mmm) REVERT: HC 239 GLU cc_start: 0.9132 (tt0) cc_final: 0.8822 (tt0) REVERT: HD 55 MET cc_start: 0.9201 (ttp) cc_final: 0.8695 (ttt) REVERT: HD 142 LYS cc_start: 0.9361 (mmmm) cc_final: 0.9120 (mmmm) REVERT: HD 146 HIS cc_start: 0.8528 (OUTLIER) cc_final: 0.7833 (m170) REVERT: HH 278 ASN cc_start: 0.8649 (t0) cc_final: 0.8094 (t0) REVERT: HH 341 GLN cc_start: 0.9031 (mm-40) cc_final: 0.8822 (mm110) REVERT: HH 342 LYS cc_start: 0.9276 (ptpt) cc_final: 0.8846 (ptpp) REVERT: HH 353 LYS cc_start: 0.9198 (OUTLIER) cc_final: 0.8511 (ttmm) REVERT: HH 360 GLU cc_start: 0.8846 (mp0) cc_final: 0.8015 (mp0) REVERT: HK 72 GLN cc_start: 0.8685 (mt0) cc_final: 0.8275 (mt0) REVERT: HK 101 GLU cc_start: 0.8532 (pm20) cc_final: 0.8101 (pm20) REVERT: HK 107 LYS cc_start: 0.9448 (mttp) cc_final: 0.9138 (mttm) REVERT: HK 129 GLU cc_start: 0.8867 (tp30) cc_final: 0.8562 (tm-30) REVERT: Hd 30 ILE cc_start: 0.8955 (mm) cc_final: 0.8469 (mm) REVERT: Hd 31 ASN cc_start: 0.9187 (m-40) cc_final: 0.8906 (m110) REVERT: Hd 54 GLU cc_start: 0.8778 (pp20) cc_final: 0.8326 (pp20) REVERT: Hd 55 MET cc_start: 0.9619 (tmm) cc_final: 0.9394 (tmm) REVERT: Hd 60 LYS cc_start: 0.9573 (OUTLIER) cc_final: 0.9000 (ttmm) REVERT: Hd 97 ARG cc_start: 0.8973 (mtt-85) cc_final: 0.8725 (mtt90) REVERT: Hd 130 GLU cc_start: 0.7985 (pm20) cc_final: 0.7457 (pm20) REVERT: Hd 138 GLN cc_start: 0.9246 (tt0) cc_final: 0.9023 (tt0) REVERT: IC 77 LYS cc_start: 0.9350 (tttm) cc_final: 0.8762 (ttmm) REVERT: IC 81 GLU cc_start: 0.8731 (OUTLIER) cc_final: 0.8445 (pm20) REVERT: IC 126 ARG cc_start: 0.8528 (OUTLIER) cc_final: 0.7931 (ttp80) REVERT: IC 133 LYS cc_start: 0.9188 (tttm) cc_final: 0.8877 (tttm) REVERT: IC 149 GLN cc_start: 0.8956 (OUTLIER) cc_final: 0.8485 (pm20) REVERT: IC 153 MET cc_start: 0.8393 (OUTLIER) cc_final: 0.8148 (mtt) REVERT: IC 179 TYR cc_start: 0.9109 (m-80) cc_final: 0.8852 (m-80) REVERT: IC 182 ARG cc_start: 0.8339 (ttm110) cc_final: 0.7768 (ttm110) REVERT: IC 185 LYS cc_start: 0.9178 (mtmm) cc_final: 0.8788 (mtmm) REVERT: IC 212 TYR cc_start: 0.9438 (t80) cc_final: 0.9127 (t80) REVERT: IC 258 ASN cc_start: 0.7808 (OUTLIER) cc_final: 0.7378 (p0) REVERT: ID 40 LYS cc_start: 0.9083 (tttp) cc_final: 0.8798 (tttt) REVERT: ID 43 GLU cc_start: 0.9035 (OUTLIER) cc_final: 0.8464 (mt-10) REVERT: ID 50 ASP cc_start: 0.8357 (p0) cc_final: 0.7985 (p0) REVERT: ID 52 MET cc_start: 0.9115 (tpp) cc_final: 0.8882 (tpp) REVERT: ID 54 GLU cc_start: 0.8760 (mt-10) cc_final: 0.8237 (mp0) REVERT: ID 109 LEU cc_start: 0.9325 (mm) cc_final: 0.8629 (mp) REVERT: ID 146 HIS cc_start: 0.8185 (OUTLIER) cc_final: 0.7271 (m-70) REVERT: IH 278 ASN cc_start: 0.8999 (t0) cc_final: 0.8393 (t0) REVERT: IH 281 LEU cc_start: 0.9383 (OUTLIER) cc_final: 0.8887 (mm) REVERT: IH 297 VAL cc_start: 0.9367 (OUTLIER) cc_final: 0.7857 (m) REVERT: IH 313 TYR cc_start: 0.9279 (m-80) cc_final: 0.8708 (m-10) REVERT: IH 339 GLU cc_start: 0.8900 (tt0) cc_final: 0.8617 (tt0) REVERT: IH 360 GLU cc_start: 0.8535 (mp0) cc_final: 0.7949 (mp0) REVERT: IK 50 ASP cc_start: 0.8760 (p0) cc_final: 0.8427 (p0) REVERT: IK 96 TYR cc_start: 0.8961 (m-80) cc_final: 0.7907 (m-80) REVERT: IK 100 ASN cc_start: 0.8641 (m-40) cc_final: 0.7980 (m110) REVERT: IK 101 GLU cc_start: 0.8446 (pt0) cc_final: 0.8129 (pm20) REVERT: IK 107 LYS cc_start: 0.9148 (mttm) cc_final: 0.8911 (mmtm) REVERT: IK 108 GLN cc_start: 0.8977 (mm-40) cc_final: 0.8650 (mm-40) REVERT: IK 122 LYS cc_start: 0.9405 (mttp) cc_final: 0.8709 (tptp) REVERT: IK 145 TRP cc_start: 0.9301 (t-100) cc_final: 0.9033 (t-100) REVERT: IK 168 TYR cc_start: 0.8465 (t80) cc_final: 0.8195 (t80) REVERT: IK 181 GLU cc_start: 0.6950 (pm20) cc_final: 0.6109 (pm20) REVERT: Id 59 GLU cc_start: 0.9385 (mt-10) cc_final: 0.9057 (mt-10) REVERT: Id 63 THR cc_start: 0.9320 (OUTLIER) cc_final: 0.9060 (p) REVERT: Id 80 GLN cc_start: 0.9083 (mm-40) cc_final: 0.8732 (mm110) REVERT: Id 130 GLU cc_start: 0.8968 (mm-30) cc_final: 0.8358 (mm-30) REVERT: Id 134 ASP cc_start: 0.8667 (m-30) cc_final: 0.8378 (m-30) REVERT: Id 138 GLN cc_start: 0.9249 (OUTLIER) cc_final: 0.8993 (tt0) REVERT: Id 155 GLU cc_start: 0.7442 (pt0) cc_final: 0.6806 (pt0) REVERT: JC 77 LYS cc_start: 0.9636 (tttt) cc_final: 0.8764 (ttpp) REVERT: JC 86 GLN cc_start: 0.9413 (mm-40) cc_final: 0.8623 (mm-40) REVERT: JC 123 GLN cc_start: 0.9054 (mt0) cc_final: 0.8807 (mp10) REVERT: JC 133 LYS cc_start: 0.8980 (tttm) cc_final: 0.8581 (tppt) REVERT: JC 155 TYR cc_start: 0.9149 (t80) cc_final: 0.8001 (t80) REVERT: JC 185 LYS cc_start: 0.9156 (mtmm) cc_final: 0.8343 (mtmm) REVERT: JC 190 GLN cc_start: 0.9200 (OUTLIER) cc_final: 0.8920 (tt0) REVERT: JC 209 MET cc_start: 0.9391 (mtm) cc_final: 0.8578 (mpp) REVERT: JC 214 LYS cc_start: 0.9118 (ttpt) cc_final: 0.8630 (ttmm) REVERT: JC 220 MET cc_start: 0.9512 (mtt) cc_final: 0.9112 (mtt) REVERT: JC 254 GLU cc_start: 0.9212 (pt0) cc_final: 0.8468 (pm20) REVERT: JC 259 SER cc_start: 0.9485 (p) cc_final: 0.9131 (p) REVERT: JC 263 ARG cc_start: 0.7901 (mmm160) cc_final: 0.7666 (mmm160) REVERT: JD 27 LYS cc_start: 0.8822 (mmmt) cc_final: 0.8539 (mmmt) REVERT: JD 39 ILE cc_start: 0.8471 (OUTLIER) cc_final: 0.7760 (pt) REVERT: JD 40 LYS cc_start: 0.8849 (tttt) cc_final: 0.8424 (mtpp) REVERT: JD 43 GLU cc_start: 0.8594 (mt-10) cc_final: 0.7917 (mt-10) REVERT: JD 54 GLU cc_start: 0.8543 (mp0) cc_final: 0.8128 (mm-30) REVERT: JD 92 GLU cc_start: 0.8952 (pm20) cc_final: 0.8627 (pm20) REVERT: JD 95 THR cc_start: 0.9051 (p) cc_final: 0.8374 (p) REVERT: JD 97 ARG cc_start: 0.8958 (mmm-85) cc_final: 0.8586 (mmm-85) REVERT: JD 100 LYS cc_start: 0.9396 (OUTLIER) cc_final: 0.9080 (ptmm) REVERT: JD 106 PHE cc_start: 0.8856 (t80) cc_final: 0.8336 (t80) REVERT: JH 278 ASN cc_start: 0.7827 (t0) cc_final: 0.7382 (t0) REVERT: JH 297 VAL cc_start: 0.9432 (OUTLIER) cc_final: 0.9089 (m) REVERT: JH 321 LEU cc_start: 0.8509 (mt) cc_final: 0.8274 (mt) REVERT: JH 341 GLN cc_start: 0.8199 (mm-40) cc_final: 0.7762 (mm110) REVERT: JH 360 GLU cc_start: 0.8269 (mp0) cc_final: 0.7822 (mp0) REVERT: JK 62 LYS cc_start: 0.9321 (mttm) cc_final: 0.8968 (mtmp) REVERT: JK 96 TYR cc_start: 0.8943 (m-80) cc_final: 0.7979 (m-80) REVERT: JK 100 ASN cc_start: 0.8317 (m-40) cc_final: 0.8088 (m-40) REVERT: JK 107 LYS cc_start: 0.9372 (OUTLIER) cc_final: 0.9161 (mmtm) REVERT: JK 108 GLN cc_start: 0.9177 (mm-40) cc_final: 0.8638 (mm110) REVERT: JK 122 LYS cc_start: 0.8720 (tmmt) cc_final: 0.8041 (tptp) REVERT: JK 168 TYR cc_start: 0.8599 (t80) cc_final: 0.7998 (t80) REVERT: Jd 25 PHE cc_start: 0.7860 (m-80) cc_final: 0.7615 (m-80) REVERT: Jd 35 ASP cc_start: 0.8720 (p0) cc_final: 0.8345 (p0) REVERT: Jd 41 LEU cc_start: 0.9695 (mt) cc_final: 0.9467 (mt) REVERT: Jd 52 MET cc_start: 0.8317 (tpt) cc_final: 0.7237 (tpt) REVERT: Jd 59 GLU cc_start: 0.8874 (mt-10) cc_final: 0.8574 (tt0) REVERT: Jd 126 GLU cc_start: 0.8884 (mm-30) cc_final: 0.7842 (mm-30) REVERT: Jd 130 GLU cc_start: 0.8963 (mm-30) cc_final: 0.8507 (tm-30) REVERT: Jd 134 ASP cc_start: 0.8556 (p0) cc_final: 0.7679 (p0) REVERT: Jd 138 GLN cc_start: 0.9361 (tt0) cc_final: 0.9017 (tt0) REVERT: Jd 150 ASN cc_start: 0.8745 (p0) cc_final: 0.8344 (p0) REVERT: Jd 152 GLN cc_start: 0.8512 (mp10) cc_final: 0.8282 (mm-40) REVERT: KC 85 LYS cc_start: 0.9290 (ttpp) cc_final: 0.8874 (ptpp) REVERT: KC 86 GLN cc_start: 0.9399 (mm-40) cc_final: 0.8635 (mm-40) REVERT: KC 136 LYS cc_start: 0.8615 (mtmm) cc_final: 0.7980 (mtmm) REVERT: KC 137 GLN cc_start: 0.8031 (mm-40) cc_final: 0.7711 (tp40) REVERT: KC 182 ARG cc_start: 0.8265 (ttm110) cc_final: 0.8014 (ttm110) REVERT: KC 190 GLN cc_start: 0.8892 (OUTLIER) cc_final: 0.8209 (tm-30) REVERT: KC 203 LYS cc_start: 0.9330 (ttpp) cc_final: 0.9042 (ttpp) REVERT: KC 218 MET cc_start: 0.9255 (ttp) cc_final: 0.8930 (ttp) REVERT: KC 220 MET cc_start: 0.9048 (mtt) cc_final: 0.8376 (mmm) REVERT: KC 239 GLU cc_start: 0.8575 (OUTLIER) cc_final: 0.7962 (pp20) REVERT: KD 43 GLU cc_start: 0.8674 (mt-10) cc_final: 0.8339 (mt-10) REVERT: KD 55 MET cc_start: 0.9025 (ttp) cc_final: 0.8655 (tmm) REVERT: KD 80 GLN cc_start: 0.9376 (mm-40) cc_final: 0.9127 (mm-40) REVERT: KD 124 LYS cc_start: 0.9064 (mtpp) cc_final: 0.8652 (mmtt) REVERT: KD 126 GLU cc_start: 0.8456 (tp30) cc_final: 0.8228 (tp30) REVERT: KD 133 ARG cc_start: 0.9191 (ttt-90) cc_final: 0.8970 (ttt90) REVERT: KH 278 ASN cc_start: 0.8501 (t0) cc_final: 0.8096 (t0) REVERT: KH 279 ASP cc_start: 0.9104 (p0) cc_final: 0.8844 (p0) REVERT: KH 302 ASP cc_start: 0.9004 (t0) cc_final: 0.8645 (t70) REVERT: KH 329 MET cc_start: 0.8415 (mtt) cc_final: 0.8134 (mtm) REVERT: KH 339 GLU cc_start: 0.8531 (tt0) cc_final: 0.7704 (tt0) REVERT: KH 342 LYS cc_start: 0.8592 (pttp) cc_final: 0.8382 (pttp) REVERT: KH 355 MET cc_start: 0.8982 (mtp) cc_final: 0.8062 (mtp) REVERT: KK 62 LYS cc_start: 0.9443 (mttt) cc_final: 0.9219 (mtmt) REVERT: KK 72 GLN cc_start: 0.8770 (mt0) cc_final: 0.8283 (mt0) REVERT: KK 74 TYR cc_start: 0.8212 (m-80) cc_final: 0.7919 (m-80) REVERT: KK 86 ASP cc_start: 0.9147 (OUTLIER) cc_final: 0.8775 (p0) REVERT: KK 107 LYS cc_start: 0.9222 (mttp) cc_final: 0.8740 (mmtm) REVERT: KK 155 PHE cc_start: 0.9360 (m-80) cc_final: 0.8880 (m-80) REVERT: KK 163 LYS cc_start: 0.9574 (mtpp) cc_final: 0.9205 (mtpp) REVERT: KK 168 TYR cc_start: 0.8104 (t80) cc_final: 0.7524 (t80) REVERT: Kd 52 MET cc_start: 0.8976 (tpp) cc_final: 0.8320 (tmm) REVERT: Kd 59 GLU cc_start: 0.9223 (mt-10) cc_final: 0.8346 (mt-10) REVERT: Kd 126 GLU cc_start: 0.8209 (pm20) cc_final: 0.7992 (pm20) REVERT: Kd 138 GLN cc_start: 0.9274 (OUTLIER) cc_final: 0.8897 (tt0) REVERT: LC 65 SER cc_start: 0.8936 (m) cc_final: 0.8469 (p) REVERT: LC 77 LYS cc_start: 0.9344 (tttt) cc_final: 0.9078 (ttpp) REVERT: LC 123 GLN cc_start: 0.9060 (mt0) cc_final: 0.8615 (mp10) REVERT: LC 136 LYS cc_start: 0.8953 (mtpp) cc_final: 0.8568 (mtmt) REVERT: LC 149 GLN cc_start: 0.8587 (mt0) cc_final: 0.8060 (mp10) REVERT: LC 209 MET cc_start: 0.9145 (mtt) cc_final: 0.8515 (mpp) REVERT: LD 26 LYS cc_start: 0.8901 (ptmm) cc_final: 0.8509 (ptpt) REVERT: LD 50 ASP cc_start: 0.8843 (p0) cc_final: 0.8378 (p0) REVERT: LD 54 GLU cc_start: 0.8536 (mt-10) cc_final: 0.7990 (mp0) REVERT: LD 67 LYS cc_start: 0.9140 (mtmt) cc_final: 0.8616 (mmtp) REVERT: LD 71 LEU cc_start: 0.9200 (tt) cc_final: 0.8890 (tt) REVERT: LD 97 ARG cc_start: 0.8633 (mmm-85) cc_final: 0.8215 (mmm-85) REVERT: LD 155 GLU cc_start: 0.8274 (pt0) cc_final: 0.7248 (pt0) REVERT: LH 278 ASN cc_start: 0.7733 (t0) cc_final: 0.7499 (t0) REVERT: LH 286 GLU cc_start: 0.8379 (OUTLIER) cc_final: 0.8008 (pt0) REVERT: LH 335 THR cc_start: 0.8876 (m) cc_final: 0.7919 (p) REVERT: LH 342 LYS cc_start: 0.9395 (OUTLIER) cc_final: 0.9154 (ptmt) REVERT: LH 355 MET cc_start: 0.8964 (mtp) cc_final: 0.8709 (mtp) REVERT: LK 55 LYS cc_start: 0.9308 (tptm) cc_final: 0.8586 (tptm) REVERT: LK 59 ASP cc_start: 0.9247 (m-30) cc_final: 0.8862 (m-30) REVERT: LK 62 LYS cc_start: 0.9669 (mttt) cc_final: 0.9422 (ttmm) REVERT: LK 107 LYS cc_start: 0.9257 (mttp) cc_final: 0.8941 (mmtm) REVERT: LK 122 LYS cc_start: 0.9486 (mttm) cc_final: 0.8889 (tptp) REVERT: Ld 59 GLU cc_start: 0.8855 (mt-10) cc_final: 0.8384 (mt-10) REVERT: Ld 63 THR cc_start: 0.9189 (OUTLIER) cc_final: 0.8915 (p) REVERT: Ld 126 GLU cc_start: 0.8494 (tp30) cc_final: 0.7935 (tp30) REVERT: Ld 130 GLU cc_start: 0.8777 (mm-30) cc_final: 0.8179 (mm-30) REVERT: MC 65 SER cc_start: 0.9197 (m) cc_final: 0.8985 (p) REVERT: MC 77 LYS cc_start: 0.9394 (tttt) cc_final: 0.9025 (tttp) REVERT: MC 90 LEU cc_start: 0.9686 (mt) cc_final: 0.9451 (mp) REVERT: MC 94 TYR cc_start: 0.9538 (m-80) cc_final: 0.9216 (m-80) REVERT: MC 123 GLN cc_start: 0.9018 (mt0) cc_final: 0.8553 (mt0) REVERT: MC 157 LYS cc_start: 0.8166 (tptt) cc_final: 0.7959 (tptt) REVERT: MC 182 ARG cc_start: 0.8699 (ttm110) cc_final: 0.8438 (ttm110) REVERT: MC 203 LYS cc_start: 0.9623 (ttpp) cc_final: 0.9269 (ttmm) REVERT: MC 214 LYS cc_start: 0.9252 (ttpt) cc_final: 0.8829 (ttmm) REVERT: MC 258 ASN cc_start: 0.9036 (OUTLIER) cc_final: 0.8439 (p0) REVERT: MD 59 GLU cc_start: 0.7305 (mt-10) cc_final: 0.6981 (mt-10) REVERT: MD 62 ILE cc_start: 0.9428 (mm) cc_final: 0.8967 (mt) REVERT: MD 67 LYS cc_start: 0.9481 (OUTLIER) cc_final: 0.9158 (ptmm) REVERT: MD 78 ASN cc_start: 0.9027 (m-40) cc_final: 0.8775 (t0) REVERT: MD 124 LYS cc_start: 0.8886 (mtmm) cc_final: 0.8612 (mmmt) REVERT: MD 126 GLU cc_start: 0.8017 (OUTLIER) cc_final: 0.7273 (tp30) REVERT: MD 131 ILE cc_start: 0.9633 (mt) cc_final: 0.9262 (mt) REVERT: MD 152 GLN cc_start: 0.9090 (mt0) cc_final: 0.8439 (pp30) REVERT: MH 278 ASN cc_start: 0.8981 (t0) cc_final: 0.8591 (t0) REVERT: MH 279 ASP cc_start: 0.9035 (p0) cc_final: 0.8645 (p0) REVERT: MH 297 VAL cc_start: 0.9087 (OUTLIER) cc_final: 0.8776 (m) REVERT: MH 329 MET cc_start: 0.8789 (mtt) cc_final: 0.8587 (mtp) REVERT: MH 336 HIS cc_start: 0.8452 (OUTLIER) cc_final: 0.7753 (m-70) REVERT: MH 341 GLN cc_start: 0.8689 (mm-40) cc_final: 0.8473 (mm110) REVERT: MK 50 ASP cc_start: 0.8356 (OUTLIER) cc_final: 0.7863 (p0) REVERT: MK 122 LYS cc_start: 0.9091 (mttp) cc_final: 0.8806 (tppp) REVERT: MK 129 GLU cc_start: 0.8928 (tp30) cc_final: 0.8307 (tm-30) REVERT: MK 181 GLU cc_start: 0.7518 (pm20) cc_final: 0.6908 (pm20) REVERT: Md 32 ASN cc_start: 0.8961 (m110) cc_final: 0.8693 (m-40) REVERT: Md 43 GLU cc_start: 0.8196 (pp20) cc_final: 0.7982 (pp20) REVERT: Md 54 GLU cc_start: 0.8248 (pp20) cc_final: 0.7662 (pp20) REVERT: Md 55 MET cc_start: 0.9691 (tmm) cc_final: 0.9285 (ppp) REVERT: Md 93 GLU cc_start: 0.8873 (mm-30) cc_final: 0.8287 (tp30) REVERT: Md 105 ARG cc_start: 0.8782 (mtm110) cc_final: 0.8327 (ttp-110) REVERT: Md 125 ASP cc_start: 0.8748 (t0) cc_final: 0.8345 (t0) REVERT: Md 126 GLU cc_start: 0.7809 (OUTLIER) cc_final: 0.7387 (mp0) REVERT: Md 157 ARG cc_start: 0.8649 (OUTLIER) cc_final: 0.7904 (mtt-85) REVERT: N 104 LYS cc_start: 0.9014 (tptt) cc_final: 0.8697 (tptp) REVERT: N 110 GLN cc_start: 0.8489 (tt0) cc_final: 0.8257 (tt0) REVERT: N 111 LYS cc_start: 0.9368 (tttm) cc_final: 0.9068 (tptp) REVERT: N 115 GLN cc_start: 0.8982 (OUTLIER) cc_final: 0.8778 (tt0) REVERT: N 118 GLU cc_start: 0.8245 (tp30) cc_final: 0.7762 (tp30) REVERT: N 119 TYR cc_start: 0.7330 (OUTLIER) cc_final: 0.6902 (m-80) REVERT: N 131 LYS cc_start: 0.9053 (mttt) cc_final: 0.8635 (mtmm) REVERT: N 136 SER cc_start: 0.9477 (t) cc_final: 0.9078 (p) REVERT: N 142 GLU cc_start: 0.6962 (tp30) cc_final: 0.6743 (tp30) REVERT: N 170 ASP cc_start: 0.7454 (p0) cc_final: 0.7001 (p0) REVERT: N 178 LYS cc_start: 0.8353 (mtmt) cc_final: 0.7958 (mtpp) REVERT: N 180 LYS cc_start: 0.9217 (mtmt) cc_final: 0.8568 (ttpt) REVERT: N 183 GLN cc_start: 0.8220 (tp40) cc_final: 0.7682 (tp40) REVERT: N 201 LYS cc_start: 0.8309 (mmpt) cc_final: 0.8002 (mmpt) REVERT: N 206 GLU cc_start: 0.8953 (tp30) cc_final: 0.8257 (tp30) REVERT: O 111 LYS cc_start: 0.9414 (tppp) cc_final: 0.9083 (tppp) REVERT: O 113 ASP cc_start: 0.7738 (t70) cc_final: 0.7417 (t0) REVERT: O 131 LYS cc_start: 0.8846 (mttm) cc_final: 0.8425 (mttp) REVERT: O 132 TYR cc_start: 0.8349 (m-80) cc_final: 0.7910 (m-10) REVERT: O 134 MET cc_start: 0.7160 (mtm) cc_final: 0.6836 (mtt) REVERT: O 180 LYS cc_start: 0.9468 (mtmt) cc_final: 0.8891 (ttpt) REVERT: O 217 ASN cc_start: 0.8466 (m-40) cc_final: 0.8202 (m-40) REVERT: P 110 GLN cc_start: 0.8417 (tt0) cc_final: 0.8134 (tt0) REVERT: P 131 LYS cc_start: 0.8684 (mtpp) cc_final: 0.8315 (mtmm) REVERT: P 132 TYR cc_start: 0.8617 (m-10) cc_final: 0.8328 (m-10) REVERT: P 134 MET cc_start: 0.8089 (OUTLIER) cc_final: 0.7833 (mmm) REVERT: P 149 ASN cc_start: 0.9340 (m-40) cc_final: 0.9026 (m110) REVERT: P 156 ASN cc_start: 0.9442 (m-40) cc_final: 0.9156 (m-40) REVERT: P 171 ASN cc_start: 0.9300 (p0) cc_final: 0.8831 (p0) REVERT: P 178 LYS cc_start: 0.8836 (mttt) cc_final: 0.8347 (mttp) REVERT: P 180 LYS cc_start: 0.9458 (mtmt) cc_final: 0.8806 (ttpt) REVERT: P 217 ASN cc_start: 0.8723 (m-40) cc_final: 0.8359 (m-40) REVERT: Q 104 LYS cc_start: 0.9337 (tptt) cc_final: 0.9012 (tppt) REVERT: Q 134 MET cc_start: 0.7991 (mtm) cc_final: 0.7213 (mtm) REVERT: Q 140 LEU cc_start: 0.8944 (mt) cc_final: 0.8634 (mm) REVERT: Q 156 ASN cc_start: 0.8996 (m-40) cc_final: 0.8649 (m110) REVERT: Q 180 LYS cc_start: 0.9476 (mtmt) cc_final: 0.9006 (pttp) REVERT: Q 206 GLU cc_start: 0.8504 (tp30) cc_final: 0.7912 (tm-30) REVERT: Q 212 ASN cc_start: 0.8355 (m-40) cc_final: 0.8039 (m-40) REVERT: R 110 GLN cc_start: 0.8794 (tp40) cc_final: 0.8449 (tt0) REVERT: R 113 ASP cc_start: 0.8659 (p0) cc_final: 0.8214 (p0) REVERT: R 131 LYS cc_start: 0.9143 (mtpp) cc_final: 0.8757 (tmtt) REVERT: R 134 MET cc_start: 0.8469 (OUTLIER) cc_final: 0.7943 (mtm) REVERT: R 149 ASN cc_start: 0.9304 (m-40) cc_final: 0.8979 (m110) REVERT: R 180 LYS cc_start: 0.9395 (mtmt) cc_final: 0.8667 (ttpp) REVERT: R 182 SER cc_start: 0.9320 (OUTLIER) cc_final: 0.8270 (t) REVERT: R 183 GLN cc_start: 0.8996 (tp40) cc_final: 0.8689 (tp40) REVERT: R 201 LYS cc_start: 0.8840 (mmpt) cc_final: 0.8228 (mmpt) REVERT: R 206 GLU cc_start: 0.8907 (tp30) cc_final: 0.8506 (tm-30) REVERT: S 104 LYS cc_start: 0.8992 (tptt) cc_final: 0.8677 (tppt) REVERT: S 113 ASP cc_start: 0.8453 (p0) cc_final: 0.8251 (p0) REVERT: S 131 LYS cc_start: 0.8899 (mtpp) cc_final: 0.8483 (mttm) REVERT: S 149 ASN cc_start: 0.9123 (m110) cc_final: 0.8869 (m110) REVERT: S 156 ASN cc_start: 0.9088 (m110) cc_final: 0.8801 (m110) REVERT: S 170 ASP cc_start: 0.8552 (p0) cc_final: 0.7961 (p0) REVERT: S 178 LYS cc_start: 0.8665 (mtmt) cc_final: 0.8394 (mtmm) REVERT: S 179 ARG cc_start: 0.9130 (ttp80) cc_final: 0.8795 (tmm-80) REVERT: S 183 GLN cc_start: 0.8293 (tp40) cc_final: 0.7563 (tp40) REVERT: S 185 GLN cc_start: 0.8681 (mt0) cc_final: 0.7931 (mm110) REVERT: S 206 GLU cc_start: 0.8626 (tp30) cc_final: 0.7938 (tp30) REVERT: S 210 ASP cc_start: 0.8874 (p0) cc_final: 0.8436 (p0) REVERT: T 118 GLU cc_start: 0.7913 (mm-30) cc_final: 0.7627 (tp30) REVERT: T 142 GLU cc_start: 0.6618 (mm-30) cc_final: 0.6209 (tp30) REVERT: T 165 VAL cc_start: 0.8088 (t) cc_final: 0.7847 (p) REVERT: T 170 ASP cc_start: 0.7032 (p0) cc_final: 0.5932 (p0) REVERT: T 196 ASN cc_start: 0.8850 (OUTLIER) cc_final: 0.8285 (t0) REVERT: T 206 GLU cc_start: 0.8387 (tp30) cc_final: 0.7992 (tm-30) REVERT: T 210 ASP cc_start: 0.7840 (p0) cc_final: 0.7522 (p0) REVERT: T 221 HIS cc_start: 0.8320 (OUTLIER) cc_final: 0.8007 (t70) REVERT: U 104 LYS cc_start: 0.9261 (tppt) cc_final: 0.8648 (mptt) REVERT: U 131 LYS cc_start: 0.9137 (mttm) cc_final: 0.8329 (mtmm) REVERT: U 134 MET cc_start: 0.8176 (mtm) cc_final: 0.7787 (mpp) REVERT: U 149 ASN cc_start: 0.9182 (m110) cc_final: 0.8798 (m110) REVERT: U 156 ASN cc_start: 0.9395 (m110) cc_final: 0.9087 (m110) REVERT: U 170 ASP cc_start: 0.8496 (p0) cc_final: 0.7558 (p0) REVERT: U 178 LYS cc_start: 0.8782 (mtmt) cc_final: 0.8131 (mttt) REVERT: U 180 LYS cc_start: 0.9489 (mtmt) cc_final: 0.8926 (ttpt) REVERT: U 183 GLN cc_start: 0.8691 (tp40) cc_final: 0.7637 (tp40) REVERT: U 190 MET cc_start: 0.9197 (tmm) cc_final: 0.8776 (tmm) REVERT: U 206 GLU cc_start: 0.9191 (tp30) cc_final: 0.8588 (tp30) REVERT: U 210 ASP cc_start: 0.8937 (p0) cc_final: 0.8600 (p0) REVERT: V 134 MET cc_start: 0.7932 (mpt) cc_final: 0.6890 (mpp) REVERT: V 142 GLU cc_start: 0.6439 (mm-30) cc_final: 0.6011 (tp30) REVERT: V 171 ASN cc_start: 0.9344 (p0) cc_final: 0.8979 (p0) REVERT: V 178 LYS cc_start: 0.9115 (mtmt) cc_final: 0.8473 (mtmm) REVERT: V 180 LYS cc_start: 0.9425 (mtmt) cc_final: 0.9036 (ttpt) REVERT: V 204 LYS cc_start: 0.8987 (tmtt) cc_final: 0.8668 (tptm) REVERT: V 217 ASN cc_start: 0.8818 (m-40) cc_final: 0.8111 (m-40) REVERT: W 131 LYS cc_start: 0.8880 (OUTLIER) cc_final: 0.8437 (mtpp) REVERT: W 132 TYR cc_start: 0.7959 (m-80) cc_final: 0.7518 (m-10) REVERT: W 134 MET cc_start: 0.7914 (mtm) cc_final: 0.7081 (mtp) REVERT: W 145 TYR cc_start: 0.8441 (p90) cc_final: 0.8012 (p90) REVERT: W 156 ASN cc_start: 0.9276 (m-40) cc_final: 0.8840 (m110) REVERT: W 170 ASP cc_start: 0.8412 (p0) cc_final: 0.7745 (p0) REVERT: W 178 LYS cc_start: 0.8381 (mtmt) cc_final: 0.7909 (mttt) REVERT: W 180 LYS cc_start: 0.9438 (mtmt) cc_final: 0.8947 (ttpt) REVERT: W 183 GLN cc_start: 0.8624 (tp40) cc_final: 0.8347 (tp40) REVERT: W 196 ASN cc_start: 0.9233 (OUTLIER) cc_final: 0.8910 (t0) REVERT: W 201 LYS cc_start: 0.8821 (mmtt) cc_final: 0.8281 (mmmt) REVERT: W 204 LYS cc_start: 0.9038 (tmtt) cc_final: 0.8585 (tptt) REVERT: W 206 GLU cc_start: 0.8348 (tp30) cc_final: 0.7800 (tp30) REVERT: W 210 ASP cc_start: 0.8826 (p0) cc_final: 0.8421 (p0) REVERT: W 211 LYS cc_start: 0.9340 (mtmt) cc_final: 0.9108 (mtpp) REVERT: W 217 ASN cc_start: 0.8352 (m-40) cc_final: 0.8043 (m-40) REVERT: X 104 LYS cc_start: 0.9402 (tptt) cc_final: 0.9185 (tptp) REVERT: X 113 ASP cc_start: 0.8606 (p0) cc_final: 0.7998 (p0) REVERT: X 115 GLN cc_start: 0.8987 (tt0) cc_final: 0.8618 (tt0) REVERT: X 131 LYS cc_start: 0.8866 (mtpp) cc_final: 0.8503 (tptt) REVERT: X 132 TYR cc_start: 0.8516 (m-10) cc_final: 0.7423 (m-10) REVERT: X 134 MET cc_start: 0.8685 (mtm) cc_final: 0.8477 (mtm) REVERT: X 149 ASN cc_start: 0.9352 (m-40) cc_final: 0.8568 (m110) REVERT: X 170 ASP cc_start: 0.8743 (p0) cc_final: 0.8537 (p0) REVERT: X 180 LYS cc_start: 0.9349 (mtmt) cc_final: 0.8411 (ttpp) REVERT: X 183 GLN cc_start: 0.8974 (tp-100) cc_final: 0.8687 (tp40) REVERT: X 204 LYS cc_start: 0.9237 (tmtt) cc_final: 0.8943 (tptt) REVERT: X 206 GLU cc_start: 0.8779 (tp30) cc_final: 0.8420 (tp30) REVERT: Y 104 LYS cc_start: 0.9334 (tptt) cc_final: 0.9018 (tptp) REVERT: Y 110 GLN cc_start: 0.8844 (tp40) cc_final: 0.8357 (tt0) REVERT: Y 113 ASP cc_start: 0.8210 (p0) cc_final: 0.7975 (p0) REVERT: Y 131 LYS cc_start: 0.8457 (mtpp) cc_final: 0.8143 (mtpp) REVERT: Y 170 ASP cc_start: 0.7760 (p0) cc_final: 0.7032 (p0) REVERT: Y 180 LYS cc_start: 0.9530 (mtmt) cc_final: 0.8776 (ttpt) REVERT: Y 183 GLN cc_start: 0.8734 (tp40) cc_final: 0.8127 (tp-100) REVERT: Y 187 GLU cc_start: 0.8150 (mt-10) cc_final: 0.7793 (tt0) REVERT: Y 196 ASN cc_start: 0.9387 (t0) cc_final: 0.8897 (t0) REVERT: Y 206 GLU cc_start: 0.8731 (tp30) cc_final: 0.8417 (tp30) REVERT: Y 208 TYR cc_start: 0.8608 (m-80) cc_final: 0.8319 (m-80) REVERT: Y 210 ASP cc_start: 0.8661 (p0) cc_final: 0.8333 (p0) REVERT: Y 221 HIS cc_start: 0.8484 (t70) cc_final: 0.7965 (t-90) REVERT: Y 225 GLN cc_start: 0.8819 (mt0) cc_final: 0.8408 (mt0) REVERT: Z 104 LYS cc_start: 0.9584 (tptt) cc_final: 0.9338 (tppt) REVERT: Z 113 ASP cc_start: 0.8398 (p0) cc_final: 0.8131 (p0) REVERT: Z 115 GLN cc_start: 0.9235 (tt0) cc_final: 0.8878 (tt0) REVERT: Z 131 LYS cc_start: 0.9108 (mtpp) cc_final: 0.8532 (tptt) REVERT: Z 132 TYR cc_start: 0.8853 (m-80) cc_final: 0.7967 (m-80) REVERT: Z 145 TYR cc_start: 0.8942 (p90) cc_final: 0.8731 (p90) REVERT: Z 149 ASN cc_start: 0.9315 (m-40) cc_final: 0.8774 (m110) REVERT: Z 156 ASN cc_start: 0.9513 (m-40) cc_final: 0.9199 (m110) REVERT: Z 170 ASP cc_start: 0.7828 (OUTLIER) cc_final: 0.7342 (p0) REVERT: Z 180 LYS cc_start: 0.9455 (mtmt) cc_final: 0.8827 (ttpt) REVERT: Z 181 LEU cc_start: 0.9540 (OUTLIER) cc_final: 0.9295 (tm) REVERT: Z 204 LYS cc_start: 0.9403 (tmtt) cc_final: 0.9064 (tptp) REVERT: Z 206 GLU cc_start: 0.8067 (tm-30) cc_final: 0.7581 (tm-30) outliers start: 666 outliers final: 487 residues processed: 3365 average time/residue: 1.0539 time to fit residues: 6076.3130 Evaluate side-chains 3340 residues out of total 9399 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 557 poor density : 2783 time to evaluate : 8.509 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AC residue 61 GLU Chi-restraints excluded: chain AC residue 64 LEU Chi-restraints excluded: chain AC residue 126 ARG Chi-restraints excluded: chain AC residue 153 MET Chi-restraints excluded: chain AC residue 190 GLN Chi-restraints excluded: chain AC residue 211 LEU Chi-restraints excluded: chain AC residue 229 THR Chi-restraints excluded: chain AC residue 256 ASN Chi-restraints excluded: chain AC residue 259 SER Chi-restraints excluded: chain AD residue 58 VAL Chi-restraints excluded: chain AD residue 63 THR Chi-restraints excluded: chain AD residue 70 THR Chi-restraints excluded: chain AD residue 94 LEU Chi-restraints excluded: chain AD residue 108 VAL Chi-restraints excluded: chain AD residue 130 GLU Chi-restraints excluded: chain AH residue 284 VAL Chi-restraints excluded: chain AH residue 288 VAL Chi-restraints excluded: chain AH residue 317 ASN Chi-restraints excluded: chain AH residue 345 VAL Chi-restraints excluded: chain AK residue 46 ASP Chi-restraints excluded: chain AK residue 81 SER Chi-restraints excluded: chain AK residue 86 ASP Chi-restraints excluded: chain AK residue 91 LEU Chi-restraints excluded: chain AK residue 101 GLU Chi-restraints excluded: chain AK residue 115 THR Chi-restraints excluded: chain AK residue 119 TYR Chi-restraints excluded: chain Ad residue 63 THR Chi-restraints excluded: chain Ad residue 75 ASN Chi-restraints excluded: chain Ad residue 92 GLU Chi-restraints excluded: chain Ad residue 95 THR Chi-restraints excluded: chain Ad residue 108 VAL Chi-restraints excluded: chain Ad residue 117 VAL Chi-restraints excluded: chain BC residue 97 ASN Chi-restraints excluded: chain BC residue 100 VAL Chi-restraints excluded: chain BC residue 131 THR Chi-restraints excluded: chain BC residue 143 THR Chi-restraints excluded: chain BC residue 189 ASP Chi-restraints excluded: chain BC residue 199 ILE Chi-restraints excluded: chain BC residue 228 HIS Chi-restraints excluded: chain BC residue 229 THR Chi-restraints excluded: chain BC residue 257 VAL Chi-restraints excluded: chain BC residue 258 ASN Chi-restraints excluded: chain BC residue 259 SER Chi-restraints excluded: chain BD residue 43 GLU Chi-restraints excluded: chain BD residue 61 VAL Chi-restraints excluded: chain BD residue 63 THR Chi-restraints excluded: chain BD residue 85 VAL Chi-restraints excluded: chain BD residue 87 TRP Chi-restraints excluded: chain BD residue 95 THR Chi-restraints excluded: chain BD residue 115 VAL Chi-restraints excluded: chain BD residue 121 ILE Chi-restraints excluded: chain BD residue 153 VAL Chi-restraints excluded: chain BH residue 288 VAL Chi-restraints excluded: chain BH residue 298 VAL Chi-restraints excluded: chain BH residue 318 LEU Chi-restraints excluded: chain BH residue 319 THR Chi-restraints excluded: chain BH residue 340 MET Chi-restraints excluded: chain BH residue 343 SER Chi-restraints excluded: chain BH residue 355 MET Chi-restraints excluded: chain BK residue 46 ASP Chi-restraints excluded: chain BK residue 55 LYS Chi-restraints excluded: chain BK residue 58 THR Chi-restraints excluded: chain BK residue 76 ILE Chi-restraints excluded: chain BK residue 86 ASP Chi-restraints excluded: chain BK residue 88 SER Chi-restraints excluded: chain BK residue 117 THR Chi-restraints excluded: chain BK residue 119 TYR Chi-restraints excluded: chain BK residue 134 LEU Chi-restraints excluded: chain BK residue 163 LYS Chi-restraints excluded: chain BK residue 175 SER Chi-restraints excluded: chain BK residue 183 THR Chi-restraints excluded: chain Bd residue 51 SER Chi-restraints excluded: chain Bd residue 63 THR Chi-restraints excluded: chain Bd residue 82 ARG Chi-restraints excluded: chain Bd residue 92 GLU Chi-restraints excluded: chain Bd residue 117 VAL Chi-restraints excluded: chain Bd residue 118 LEU Chi-restraints excluded: chain Bd residue 127 SER Chi-restraints excluded: chain Bd residue 157 ARG Chi-restraints excluded: chain CC residue 127 ILE Chi-restraints excluded: chain CC residue 180 THR Chi-restraints excluded: chain CC residue 228 HIS Chi-restraints excluded: chain CC residue 231 LEU Chi-restraints excluded: chain CC residue 234 THR Chi-restraints excluded: chain CC residue 258 ASN Chi-restraints excluded: chain CD residue 40 LYS Chi-restraints excluded: chain CD residue 61 VAL Chi-restraints excluded: chain CD residue 63 THR Chi-restraints excluded: chain CD residue 78 ASN Chi-restraints excluded: chain CD residue 84 SER Chi-restraints excluded: chain CD residue 85 VAL Chi-restraints excluded: chain CD residue 88 SER Chi-restraints excluded: chain CD residue 95 THR Chi-restraints excluded: chain CD residue 100 LYS Chi-restraints excluded: chain CD residue 115 VAL Chi-restraints excluded: chain CD residue 117 VAL Chi-restraints excluded: chain CD residue 123 THR Chi-restraints excluded: chain CD residue 154 VAL Chi-restraints excluded: chain CH residue 288 VAL Chi-restraints excluded: chain CH residue 297 VAL Chi-restraints excluded: chain CH residue 314 VAL Chi-restraints excluded: chain CH residue 316 THR Chi-restraints excluded: chain CH residue 317 ASN Chi-restraints excluded: chain CH residue 318 LEU Chi-restraints excluded: chain CH residue 319 THR Chi-restraints excluded: chain CH residue 353 LYS Chi-restraints excluded: chain CH residue 355 MET Chi-restraints excluded: chain CH residue 359 VAL Chi-restraints excluded: chain CK residue 41 LEU Chi-restraints excluded: chain CK residue 43 CYS Chi-restraints excluded: chain CK residue 46 ASP Chi-restraints excluded: chain CK residue 117 THR Chi-restraints excluded: chain CK residue 122 LYS Chi-restraints excluded: chain CK residue 166 THR Chi-restraints excluded: chain CK residue 168 TYR Chi-restraints excluded: chain CK residue 183 THR Chi-restraints excluded: chain CK residue 188 VAL Chi-restraints excluded: chain Cd residue 34 SER Chi-restraints excluded: chain Cd residue 58 VAL Chi-restraints excluded: chain Cd residue 63 THR Chi-restraints excluded: chain Cd residue 85 VAL Chi-restraints excluded: chain Cd residue 128 LEU Chi-restraints excluded: chain Cd residue 153 VAL Chi-restraints excluded: chain DC residue 143 THR Chi-restraints excluded: chain DC residue 173 LYS Chi-restraints excluded: chain DC residue 180 THR Chi-restraints excluded: chain DC residue 231 LEU Chi-restraints excluded: chain DC residue 239 GLU Chi-restraints excluded: chain DC residue 258 ASN Chi-restraints excluded: chain DD residue 30 ILE Chi-restraints excluded: chain DD residue 31 ASN Chi-restraints excluded: chain DD residue 54 GLU Chi-restraints excluded: chain DD residue 62 ILE Chi-restraints excluded: chain DD residue 63 THR Chi-restraints excluded: chain DD residue 70 THR Chi-restraints excluded: chain DD residue 71 LEU Chi-restraints excluded: chain DD residue 72 THR Chi-restraints excluded: chain DD residue 85 VAL Chi-restraints excluded: chain DD residue 95 THR Chi-restraints excluded: chain DD residue 108 VAL Chi-restraints excluded: chain DD residue 115 VAL Chi-restraints excluded: chain DD residue 120 SER Chi-restraints excluded: chain DD residue 135 ILE Chi-restraints excluded: chain DD residue 146 HIS Chi-restraints excluded: chain DH residue 286 GLU Chi-restraints excluded: chain DH residue 307 LEU Chi-restraints excluded: chain DH residue 317 ASN Chi-restraints excluded: chain DH residue 318 LEU Chi-restraints excluded: chain DH residue 335 THR Chi-restraints excluded: chain DH residue 355 MET Chi-restraints excluded: chain DH residue 359 VAL Chi-restraints excluded: chain DK residue 46 ASP Chi-restraints excluded: chain DK residue 60 LEU Chi-restraints excluded: chain DK residue 111 LYS Chi-restraints excluded: chain DK residue 115 THR Chi-restraints excluded: chain DK residue 120 SER Chi-restraints excluded: chain DK residue 161 SER Chi-restraints excluded: chain DK residue 175 SER Chi-restraints excluded: chain DK residue 183 THR Chi-restraints excluded: chain DK residue 188 VAL Chi-restraints excluded: chain Dd residue 117 VAL Chi-restraints excluded: chain Dd residue 131 ILE Chi-restraints excluded: chain EC residue 72 LEU Chi-restraints excluded: chain EC residue 97 ASN Chi-restraints excluded: chain EC residue 105 ILE Chi-restraints excluded: chain EC residue 178 ILE Chi-restraints excluded: chain EC residue 189 ASP Chi-restraints excluded: chain EC residue 209 MET Chi-restraints excluded: chain EC residue 231 LEU Chi-restraints excluded: chain EC residue 258 ASN Chi-restraints excluded: chain ED residue 36 ASP Chi-restraints excluded: chain ED residue 61 VAL Chi-restraints excluded: chain ED residue 63 THR Chi-restraints excluded: chain ED residue 66 SER Chi-restraints excluded: chain ED residue 71 LEU Chi-restraints excluded: chain ED residue 94 LEU Chi-restraints excluded: chain ED residue 95 THR Chi-restraints excluded: chain ED residue 108 VAL Chi-restraints excluded: chain ED residue 121 ILE Chi-restraints excluded: chain ED residue 123 THR Chi-restraints excluded: chain ED residue 124 LYS Chi-restraints excluded: chain ED residue 153 VAL Chi-restraints excluded: chain EH residue 297 VAL Chi-restraints excluded: chain EH residue 307 LEU Chi-restraints excluded: chain EK residue 46 ASP Chi-restraints excluded: chain EK residue 70 VAL Chi-restraints excluded: chain EK residue 86 ASP Chi-restraints excluded: chain EK residue 119 TYR Chi-restraints excluded: chain EK residue 183 THR Chi-restraints excluded: chain EK residue 188 VAL Chi-restraints excluded: chain Ed residue 38 THR Chi-restraints excluded: chain Ed residue 72 THR Chi-restraints excluded: chain Ed residue 75 ASN Chi-restraints excluded: chain Ed residue 77 TYR Chi-restraints excluded: chain Ed residue 153 VAL Chi-restraints excluded: chain Ed residue 161 ILE Chi-restraints excluded: chain FC residue 64 LEU Chi-restraints excluded: chain FC residue 97 ASN Chi-restraints excluded: chain FC residue 134 VAL Chi-restraints excluded: chain FC residue 173 LYS Chi-restraints excluded: chain FC residue 178 ILE Chi-restraints excluded: chain FC residue 180 THR Chi-restraints excluded: chain FC residue 188 ILE Chi-restraints excluded: chain FC residue 189 ASP Chi-restraints excluded: chain FC residue 211 LEU Chi-restraints excluded: chain FC residue 231 LEU Chi-restraints excluded: chain FC residue 233 VAL Chi-restraints excluded: chain FD residue 31 ASN Chi-restraints excluded: chain FD residue 58 VAL Chi-restraints excluded: chain FD residue 63 THR Chi-restraints excluded: chain FD residue 69 ASN Chi-restraints excluded: chain FD residue 86 ASP Chi-restraints excluded: chain FD residue 97 ARG Chi-restraints excluded: chain FD residue 108 VAL Chi-restraints excluded: chain FD residue 154 VAL Chi-restraints excluded: chain FH residue 293 SER Chi-restraints excluded: chain FH residue 317 ASN Chi-restraints excluded: chain FH residue 328 SER Chi-restraints excluded: chain FH residue 340 MET Chi-restraints excluded: chain FK residue 43 CYS Chi-restraints excluded: chain FK residue 46 ASP Chi-restraints excluded: chain FK residue 49 CYS Chi-restraints excluded: chain FK residue 70 VAL Chi-restraints excluded: chain FK residue 86 ASP Chi-restraints excluded: chain FK residue 95 SER Chi-restraints excluded: chain FK residue 115 THR Chi-restraints excluded: chain FK residue 119 TYR Chi-restraints excluded: chain FK residue 141 SER Chi-restraints excluded: chain FK residue 161 SER Chi-restraints excluded: chain FK residue 175 SER Chi-restraints excluded: chain FK residue 180 VAL Chi-restraints excluded: chain FK residue 181 GLU Chi-restraints excluded: chain FK residue 188 VAL Chi-restraints excluded: chain Fd residue 38 THR Chi-restraints excluded: chain Fd residue 58 VAL Chi-restraints excluded: chain Fd residue 63 THR Chi-restraints excluded: chain Fd residue 109 LEU Chi-restraints excluded: chain Fd residue 123 THR Chi-restraints excluded: chain Fd residue 156 LEU Chi-restraints excluded: chain GC residue 99 LEU Chi-restraints excluded: chain GC residue 109 VAL Chi-restraints excluded: chain GC residue 116 THR Chi-restraints excluded: chain GC residue 134 VAL Chi-restraints excluded: chain GC residue 136 LYS Chi-restraints excluded: chain GC residue 173 LYS Chi-restraints excluded: chain GC residue 178 ILE Chi-restraints excluded: chain GC residue 189 ASP Chi-restraints excluded: chain GC residue 231 LEU Chi-restraints excluded: chain GC residue 234 THR Chi-restraints excluded: chain GC residue 239 GLU Chi-restraints excluded: chain GD residue 61 VAL Chi-restraints excluded: chain GD residue 63 THR Chi-restraints excluded: chain GD residue 86 ASP Chi-restraints excluded: chain GD residue 95 THR Chi-restraints excluded: chain GD residue 117 VAL Chi-restraints excluded: chain GD residue 153 VAL Chi-restraints excluded: chain GD residue 154 VAL Chi-restraints excluded: chain GH residue 276 SER Chi-restraints excluded: chain GH residue 328 SER Chi-restraints excluded: chain GH residue 354 VAL Chi-restraints excluded: chain GK residue 46 ASP Chi-restraints excluded: chain GK residue 53 ILE Chi-restraints excluded: chain GK residue 75 LEU Chi-restraints excluded: chain GK residue 92 ASN Chi-restraints excluded: chain GK residue 119 TYR Chi-restraints excluded: chain GK residue 163 LYS Chi-restraints excluded: chain GK residue 168 TYR Chi-restraints excluded: chain GK residue 183 THR Chi-restraints excluded: chain Gd residue 40 LYS Chi-restraints excluded: chain Gd residue 75 ASN Chi-restraints excluded: chain Gd residue 82 ARG Chi-restraints excluded: chain Gd residue 85 VAL Chi-restraints excluded: chain Gd residue 117 VAL Chi-restraints excluded: chain Gd residue 118 LEU Chi-restraints excluded: chain Gd residue 121 ILE Chi-restraints excluded: chain Gd residue 161 ILE Chi-restraints excluded: chain HC residue 117 LEU Chi-restraints excluded: chain HC residue 126 ARG Chi-restraints excluded: chain HC residue 153 MET Chi-restraints excluded: chain HC residue 180 THR Chi-restraints excluded: chain HC residue 189 ASP Chi-restraints excluded: chain HC residue 211 LEU Chi-restraints excluded: chain HC residue 257 VAL Chi-restraints excluded: chain HC residue 266 VAL Chi-restraints excluded: chain HD residue 30 ILE Chi-restraints excluded: chain HD residue 54 GLU Chi-restraints excluded: chain HD residue 61 VAL Chi-restraints excluded: chain HD residue 63 THR Chi-restraints excluded: chain HD residue 69 ASN Chi-restraints excluded: chain HD residue 70 THR Chi-restraints excluded: chain HD residue 85 VAL Chi-restraints excluded: chain HD residue 86 ASP Chi-restraints excluded: chain HD residue 115 VAL Chi-restraints excluded: chain HD residue 130 GLU Chi-restraints excluded: chain HD residue 146 HIS Chi-restraints excluded: chain HH residue 284 VAL Chi-restraints excluded: chain HH residue 299 SER Chi-restraints excluded: chain HH residue 314 VAL Chi-restraints excluded: chain HH residue 317 ASN Chi-restraints excluded: chain HH residue 318 LEU Chi-restraints excluded: chain HH residue 353 LYS Chi-restraints excluded: chain HH residue 359 VAL Chi-restraints excluded: chain HK residue 46 ASP Chi-restraints excluded: chain HK residue 55 LYS Chi-restraints excluded: chain HK residue 67 VAL Chi-restraints excluded: chain HK residue 95 SER Chi-restraints excluded: chain HK residue 116 VAL Chi-restraints excluded: chain HK residue 119 TYR Chi-restraints excluded: chain HK residue 168 TYR Chi-restraints excluded: chain HK residue 183 THR Chi-restraints excluded: chain HK residue 188 VAL Chi-restraints excluded: chain Hd residue 60 LYS Chi-restraints excluded: chain Hd residue 85 VAL Chi-restraints excluded: chain Hd residue 117 VAL Chi-restraints excluded: chain Hd residue 144 SER Chi-restraints excluded: chain Hd residue 153 VAL Chi-restraints excluded: chain IC residue 81 GLU Chi-restraints excluded: chain IC residue 126 ARG Chi-restraints excluded: chain IC residue 136 LYS Chi-restraints excluded: chain IC residue 149 GLN Chi-restraints excluded: chain IC residue 153 MET Chi-restraints excluded: chain IC residue 226 VAL Chi-restraints excluded: chain IC residue 231 LEU Chi-restraints excluded: chain IC residue 258 ASN Chi-restraints excluded: chain ID residue 30 ILE Chi-restraints excluded: chain ID residue 43 GLU Chi-restraints excluded: chain ID residue 61 VAL Chi-restraints excluded: chain ID residue 63 THR Chi-restraints excluded: chain ID residue 70 THR Chi-restraints excluded: chain ID residue 78 ASN Chi-restraints excluded: chain ID residue 108 VAL Chi-restraints excluded: chain ID residue 115 VAL Chi-restraints excluded: chain ID residue 146 HIS Chi-restraints excluded: chain ID residue 154 VAL Chi-restraints excluded: chain IH residue 281 LEU Chi-restraints excluded: chain IH residue 288 VAL Chi-restraints excluded: chain IH residue 297 VAL Chi-restraints excluded: chain IH residue 316 THR Chi-restraints excluded: chain IH residue 340 MET Chi-restraints excluded: chain IH residue 359 VAL Chi-restraints excluded: chain IK residue 46 ASP Chi-restraints excluded: chain IK residue 70 VAL Chi-restraints excluded: chain IK residue 76 ILE Chi-restraints excluded: chain IK residue 119 TYR Chi-restraints excluded: chain IK residue 124 VAL Chi-restraints excluded: chain IK residue 125 SER Chi-restraints excluded: chain IK residue 153 ILE Chi-restraints excluded: chain IK residue 159 LEU Chi-restraints excluded: chain IK residue 183 THR Chi-restraints excluded: chain Id residue 51 SER Chi-restraints excluded: chain Id residue 63 THR Chi-restraints excluded: chain Id residue 82 ARG Chi-restraints excluded: chain Id residue 127 SER Chi-restraints excluded: chain Id residue 138 GLN Chi-restraints excluded: chain Id residue 153 VAL Chi-restraints excluded: chain JC residue 65 SER Chi-restraints excluded: chain JC residue 127 ILE Chi-restraints excluded: chain JC residue 143 THR Chi-restraints excluded: chain JC residue 146 THR Chi-restraints excluded: chain JC residue 156 VAL Chi-restraints excluded: chain JC residue 173 LYS Chi-restraints excluded: chain JC residue 175 ILE Chi-restraints excluded: chain JC residue 181 GLU Chi-restraints excluded: chain JC residue 189 ASP Chi-restraints excluded: chain JC residue 190 GLN Chi-restraints excluded: chain JC residue 221 VAL Chi-restraints excluded: chain JC residue 228 HIS Chi-restraints excluded: chain JD residue 39 ILE Chi-restraints excluded: chain JD residue 46 VAL Chi-restraints excluded: chain JD residue 63 THR Chi-restraints excluded: chain JD residue 71 LEU Chi-restraints excluded: chain JD residue 86 ASP Chi-restraints excluded: chain JD residue 100 LYS Chi-restraints excluded: chain JD residue 108 VAL Chi-restraints excluded: chain JD residue 115 VAL Chi-restraints excluded: chain JD residue 123 THR Chi-restraints excluded: chain JD residue 124 LYS Chi-restraints excluded: chain JD residue 153 VAL Chi-restraints excluded: chain JH residue 279 ASP Chi-restraints excluded: chain JH residue 297 VAL Chi-restraints excluded: chain JH residue 309 ASN Chi-restraints excluded: chain JH residue 314 VAL Chi-restraints excluded: chain JH residue 317 ASN Chi-restraints excluded: chain JH residue 318 LEU Chi-restraints excluded: chain JH residue 349 SER Chi-restraints excluded: chain JH residue 359 VAL Chi-restraints excluded: chain JK residue 46 ASP Chi-restraints excluded: chain JK residue 92 ASN Chi-restraints excluded: chain JK residue 107 LYS Chi-restraints excluded: chain JK residue 111 LYS Chi-restraints excluded: chain JK residue 119 TYR Chi-restraints excluded: chain JK residue 181 GLU Chi-restraints excluded: chain JK residue 183 THR Chi-restraints excluded: chain Jd residue 43 GLU Chi-restraints excluded: chain Jd residue 53 LEU Chi-restraints excluded: chain Jd residue 73 ILE Chi-restraints excluded: chain Jd residue 117 VAL Chi-restraints excluded: chain Jd residue 154 VAL Chi-restraints excluded: chain Jd residue 161 ILE Chi-restraints excluded: chain KC residue 143 THR Chi-restraints excluded: chain KC residue 175 ILE Chi-restraints excluded: chain KC residue 190 GLN Chi-restraints excluded: chain KC residue 211 LEU Chi-restraints excluded: chain KC residue 239 GLU Chi-restraints excluded: chain KC residue 246 VAL Chi-restraints excluded: chain KC residue 256 ASN Chi-restraints excluded: chain KC residue 266 VAL Chi-restraints excluded: chain KD residue 36 ASP Chi-restraints excluded: chain KD residue 71 LEU Chi-restraints excluded: chain KD residue 85 VAL Chi-restraints excluded: chain KD residue 115 VAL Chi-restraints excluded: chain KD residue 119 ILE Chi-restraints excluded: chain KD residue 136 ASP Chi-restraints excluded: chain KD residue 153 VAL Chi-restraints excluded: chain KH residue 314 VAL Chi-restraints excluded: chain KH residue 317 ASN Chi-restraints excluded: chain KH residue 319 THR Chi-restraints excluded: chain KK residue 41 LEU Chi-restraints excluded: chain KK residue 46 ASP Chi-restraints excluded: chain KK residue 86 ASP Chi-restraints excluded: chain KK residue 117 THR Chi-restraints excluded: chain KK residue 151 SER Chi-restraints excluded: chain KK residue 182 ILE Chi-restraints excluded: chain KK residue 183 THR Chi-restraints excluded: chain Kd residue 75 ASN Chi-restraints excluded: chain Kd residue 85 VAL Chi-restraints excluded: chain Kd residue 138 GLN Chi-restraints excluded: chain Kd residue 155 GLU Chi-restraints excluded: chain Kd residue 161 ILE Chi-restraints excluded: chain LC residue 62 THR Chi-restraints excluded: chain LC residue 97 ASN Chi-restraints excluded: chain LC residue 180 THR Chi-restraints excluded: chain LC residue 229 THR Chi-restraints excluded: chain LD residue 30 ILE Chi-restraints excluded: chain LD residue 61 VAL Chi-restraints excluded: chain LD residue 62 ILE Chi-restraints excluded: chain LD residue 63 THR Chi-restraints excluded: chain LD residue 108 VAL Chi-restraints excluded: chain LD residue 115 VAL Chi-restraints excluded: chain LD residue 123 THR Chi-restraints excluded: chain LD residue 124 LYS Chi-restraints excluded: chain LD residue 126 GLU Chi-restraints excluded: chain LD residue 154 VAL Chi-restraints excluded: chain LH residue 286 GLU Chi-restraints excluded: chain LH residue 288 VAL Chi-restraints excluded: chain LH residue 317 ASN Chi-restraints excluded: chain LH residue 322 SER Chi-restraints excluded: chain LH residue 342 LYS Chi-restraints excluded: chain LK residue 46 ASP Chi-restraints excluded: chain LK residue 67 VAL Chi-restraints excluded: chain LK residue 76 ILE Chi-restraints excluded: chain LK residue 86 ASP Chi-restraints excluded: chain LK residue 151 SER Chi-restraints excluded: chain LK residue 183 THR Chi-restraints excluded: chain Ld residue 63 THR Chi-restraints excluded: chain Ld residue 75 ASN Chi-restraints excluded: chain Ld residue 127 SER Chi-restraints excluded: chain Ld residue 154 VAL Chi-restraints excluded: chain MC residue 99 LEU Chi-restraints excluded: chain MC residue 134 VAL Chi-restraints excluded: chain MC residue 143 THR Chi-restraints excluded: chain MC residue 177 CYS Chi-restraints excluded: chain MC residue 231 LEU Chi-restraints excluded: chain MC residue 246 VAL Chi-restraints excluded: chain MC residue 258 ASN Chi-restraints excluded: chain MD residue 30 ILE Chi-restraints excluded: chain MD residue 63 THR Chi-restraints excluded: chain MD residue 67 LYS Chi-restraints excluded: chain MD residue 72 THR Chi-restraints excluded: chain MD residue 85 VAL Chi-restraints excluded: chain MD residue 95 THR Chi-restraints excluded: chain MD residue 108 VAL Chi-restraints excluded: chain MD residue 115 VAL Chi-restraints excluded: chain MD residue 117 VAL Chi-restraints excluded: chain MD residue 126 GLU Chi-restraints excluded: chain MD residue 146 HIS Chi-restraints excluded: chain MD residue 150 ASN Chi-restraints excluded: chain MH residue 288 VAL Chi-restraints excluded: chain MH residue 297 VAL Chi-restraints excluded: chain MH residue 307 LEU Chi-restraints excluded: chain MH residue 317 ASN Chi-restraints excluded: chain MH residue 318 LEU Chi-restraints excluded: chain MH residue 322 SER Chi-restraints excluded: chain MH residue 328 SER Chi-restraints excluded: chain MH residue 336 HIS Chi-restraints excluded: chain MH residue 346 LEU Chi-restraints excluded: chain MK residue 46 ASP Chi-restraints excluded: chain MK residue 50 ASP Chi-restraints excluded: chain MK residue 86 ASP Chi-restraints excluded: chain MK residue 92 ASN Chi-restraints excluded: chain MK residue 95 SER Chi-restraints excluded: chain MK residue 119 TYR Chi-restraints excluded: chain MK residue 183 THR Chi-restraints excluded: chain MK residue 188 VAL Chi-restraints excluded: chain Md residue 38 THR Chi-restraints excluded: chain Md residue 53 LEU Chi-restraints excluded: chain Md residue 75 ASN Chi-restraints excluded: chain Md residue 82 ARG Chi-restraints excluded: chain Md residue 126 GLU Chi-restraints excluded: chain Md residue 157 ARG Chi-restraints excluded: chain N residue 115 GLN Chi-restraints excluded: chain N residue 119 TYR Chi-restraints excluded: chain N residue 130 ASP Chi-restraints excluded: chain N residue 203 LEU Chi-restraints excluded: chain O residue 125 LEU Chi-restraints excluded: chain O residue 143 ILE Chi-restraints excluded: chain O residue 154 LEU Chi-restraints excluded: chain O residue 216 ASP Chi-restraints excluded: chain P residue 119 TYR Chi-restraints excluded: chain P residue 134 MET Chi-restraints excluded: chain P residue 165 VAL Chi-restraints excluded: chain Q residue 143 ILE Chi-restraints excluded: chain Q residue 211 LYS Chi-restraints excluded: chain R residue 122 THR Chi-restraints excluded: chain R residue 124 THR Chi-restraints excluded: chain R residue 134 MET Chi-restraints excluded: chain R residue 143 ILE Chi-restraints excluded: chain R residue 182 SER Chi-restraints excluded: chain S residue 162 THR Chi-restraints excluded: chain S residue 223 SER Chi-restraints excluded: chain T residue 101 SER Chi-restraints excluded: chain T residue 117 VAL Chi-restraints excluded: chain T residue 119 TYR Chi-restraints excluded: chain T residue 196 ASN Chi-restraints excluded: chain T residue 221 HIS Chi-restraints excluded: chain U residue 100 ASP Chi-restraints excluded: chain U residue 140 LEU Chi-restraints excluded: chain U residue 143 ILE Chi-restraints excluded: chain U residue 169 THR Chi-restraints excluded: chain V residue 111 LYS Chi-restraints excluded: chain V residue 143 ILE Chi-restraints excluded: chain V residue 165 VAL Chi-restraints excluded: chain V residue 169 THR Chi-restraints excluded: chain V residue 174 SER Chi-restraints excluded: chain V residue 211 LYS Chi-restraints excluded: chain W residue 130 ASP Chi-restraints excluded: chain W residue 131 LYS Chi-restraints excluded: chain W residue 143 ILE Chi-restraints excluded: chain W residue 155 LEU Chi-restraints excluded: chain W residue 196 ASN Chi-restraints excluded: chain X residue 108 ASP Chi-restraints excluded: chain X residue 119 TYR Chi-restraints excluded: chain X residue 143 ILE Chi-restraints excluded: chain X residue 162 THR Chi-restraints excluded: chain Y residue 125 LEU Chi-restraints excluded: chain Y residue 126 ILE Chi-restraints excluded: chain Y residue 130 ASP Chi-restraints excluded: chain Y residue 165 VAL Chi-restraints excluded: chain Y residue 226 ASN Chi-restraints excluded: chain Z residue 130 ASP Chi-restraints excluded: chain Z residue 139 ARG Chi-restraints excluded: chain Z residue 143 ILE Chi-restraints excluded: chain Z residue 162 THR Chi-restraints excluded: chain Z residue 165 VAL Chi-restraints excluded: chain Z residue 170 ASP Chi-restraints excluded: chain Z residue 181 LEU Chi-restraints excluded: chain Z residue 203 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1801 random chunks: chunk 1680 optimal weight: 3.9990 chunk 196 optimal weight: 10.0000 chunk 992 optimal weight: 10.0000 chunk 1272 optimal weight: 0.7980 chunk 985 optimal weight: 10.0000 chunk 1466 optimal weight: 0.8980 chunk 973 optimal weight: 30.0000 chunk 1735 optimal weight: 0.9990 chunk 1086 optimal weight: 20.0000 chunk 1058 optimal weight: 7.9990 chunk 801 optimal weight: 10.0000 overall best weight: 2.9386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** AC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Cd 32 ASN ** DC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** DK 72 GLN EC 86 GLN ** EC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ED 69 ASN ** EH 341 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** EH 356 GLN EK 72 GLN ** EK 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ed 32 ASN Ed 138 GLN FC 190 GLN FD 103 HIS GC 69 GLN ** HC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** HH 278 ASN HH 336 HIS ** IC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Id 138 GLN ** Jd 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** KC 123 GLN ** KH 341 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Kd 138 GLN LC 86 GLN ** N 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 226 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 115 GLN T 177 HIS U 150 ASN ** V 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 110 GLN ** X 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7344 moved from start: 0.3191 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.120 126538 Z= 0.390 Angle : 0.775 13.430 173154 Z= 0.384 Chirality : 0.043 0.286 21355 Planarity : 0.004 0.057 22853 Dihedral : 6.099 59.628 19876 Min Nonbonded Distance : 2.033 Molprobity Statistics. All-atom Clashscore : 18.10 Ramachandran Plot: Outliers : 0.01 % Allowed : 6.10 % Favored : 93.89 % Rotamer: Outliers : 7.93 % Allowed : 29.97 % Favored : 62.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.14 (0.08), residues: 10816 helix: 1.09 (0.08), residues: 3796 sheet: -0.22 (0.11), residues: 2067 loop : -0.93 (0.09), residues: 4953 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRPHd 87 HIS 0.020 0.001 HISDD 146 PHE 0.036 0.002 PHE S 135 TYR 0.033 0.002 TYRKK 123 ARG 0.008 0.001 ARGHH 294 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21632 Ramachandran restraints generated. 10816 Oldfield, 0 Emsley, 10816 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21632 Ramachandran restraints generated. 10816 Oldfield, 0 Emsley, 10816 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3460 residues out of total 9399 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 745 poor density : 2715 time to evaluate : 8.597 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: AC 61 GLU cc_start: 0.8346 (OUTLIER) cc_final: 0.7686 (mp0) REVERT: AC 77 LYS cc_start: 0.9442 (tttt) cc_final: 0.8905 (tttp) REVERT: AC 81 GLU cc_start: 0.8944 (mt-10) cc_final: 0.8724 (mm-30) REVERT: AC 123 GLN cc_start: 0.8960 (mm-40) cc_final: 0.8429 (mm-40) REVERT: AC 126 ARG cc_start: 0.8738 (OUTLIER) cc_final: 0.8407 (ttt180) REVERT: AC 157 LYS cc_start: 0.8017 (tptt) cc_final: 0.7816 (tppt) REVERT: AC 185 LYS cc_start: 0.9302 (mtmm) cc_final: 0.8830 (mttp) REVERT: AC 190 GLN cc_start: 0.9006 (OUTLIER) cc_final: 0.8509 (tm-30) REVERT: AC 256 ASN cc_start: 0.9485 (OUTLIER) cc_final: 0.9215 (p0) REVERT: AD 54 GLU cc_start: 0.8858 (mt-10) cc_final: 0.8467 (mp0) REVERT: AD 109 LEU cc_start: 0.9110 (tp) cc_final: 0.8755 (tt) REVERT: AD 152 GLN cc_start: 0.9153 (mt0) cc_final: 0.8814 (pp30) REVERT: AH 278 ASN cc_start: 0.8567 (t0) cc_final: 0.7950 (t0) REVERT: AH 286 GLU cc_start: 0.8375 (pm20) cc_final: 0.8095 (pm20) REVERT: AH 329 MET cc_start: 0.8610 (mtt) cc_final: 0.8382 (mtt) REVERT: AK 55 LYS cc_start: 0.9094 (ttmm) cc_final: 0.8703 (tttp) REVERT: AK 59 ASP cc_start: 0.8931 (m-30) cc_final: 0.8587 (m-30) REVERT: AK 66 LYS cc_start: 0.8911 (ttmm) cc_final: 0.8560 (ttmm) REVERT: AK 86 ASP cc_start: 0.8952 (OUTLIER) cc_final: 0.8715 (p0) REVERT: AK 91 LEU cc_start: 0.8587 (OUTLIER) cc_final: 0.8237 (tp) REVERT: AK 100 ASN cc_start: 0.8481 (m-40) cc_final: 0.8125 (m-40) REVERT: AK 107 LYS cc_start: 0.9052 (mttp) cc_final: 0.8620 (mmtm) REVERT: AK 122 LYS cc_start: 0.9395 (mttp) cc_final: 0.8647 (tptp) REVERT: AK 168 TYR cc_start: 0.8355 (t80) cc_final: 0.7906 (t80) REVERT: Ad 79 LEU cc_start: 0.9644 (tp) cc_final: 0.9353 (tp) REVERT: Ad 93 GLU cc_start: 0.9017 (mm-30) cc_final: 0.8462 (tp30) REVERT: BC 77 LYS cc_start: 0.9439 (tttt) cc_final: 0.8565 (tttp) REVERT: BC 81 GLU cc_start: 0.8701 (mt-10) cc_final: 0.8276 (mp0) REVERT: BC 155 TYR cc_start: 0.9005 (t80) cc_final: 0.8683 (t80) REVERT: BC 182 ARG cc_start: 0.8897 (ttm110) cc_final: 0.8112 (ttm110) REVERT: BC 185 LYS cc_start: 0.9069 (mtmm) cc_final: 0.8707 (mtmm) REVERT: BC 190 GLN cc_start: 0.9268 (tt0) cc_final: 0.8899 (tp40) REVERT: BC 199 ILE cc_start: 0.9420 (OUTLIER) cc_final: 0.9184 (mt) REVERT: BC 203 LYS cc_start: 0.9365 (ttpp) cc_final: 0.8900 (ttmm) REVERT: BC 228 HIS cc_start: 0.8417 (OUTLIER) cc_final: 0.7507 (p90) REVERT: BD 35 ASP cc_start: 0.8102 (t0) cc_final: 0.7865 (t70) REVERT: BD 43 GLU cc_start: 0.9014 (OUTLIER) cc_final: 0.8516 (mt-10) REVERT: BD 52 MET cc_start: 0.9165 (mmm) cc_final: 0.8804 (tpp) REVERT: BD 55 MET cc_start: 0.9186 (ttt) cc_final: 0.8779 (ttt) REVERT: BD 79 LEU cc_start: 0.9403 (mt) cc_final: 0.8967 (mt) REVERT: BD 80 GLN cc_start: 0.9474 (mm110) cc_final: 0.8889 (mp10) REVERT: BD 87 TRP cc_start: 0.8989 (OUTLIER) cc_final: 0.7996 (t-100) REVERT: BD 92 GLU cc_start: 0.9194 (pm20) cc_final: 0.8963 (pm20) REVERT: BD 128 LEU cc_start: 0.9359 (pt) cc_final: 0.9153 (pt) REVERT: BH 278 ASN cc_start: 0.8541 (t0) cc_final: 0.8133 (t0) REVERT: BH 280 LEU cc_start: 0.9405 (tp) cc_final: 0.8906 (tp) REVERT: BH 281 LEU cc_start: 0.9294 (mt) cc_final: 0.9039 (mt) REVERT: BH 312 MET cc_start: 0.8987 (ptp) cc_final: 0.8769 (ptp) REVERT: BH 360 GLU cc_start: 0.8440 (mp0) cc_final: 0.7709 (mp0) REVERT: BK 122 LYS cc_start: 0.8868 (mttp) cc_final: 0.8658 (tptp) REVERT: BK 181 GLU cc_start: 0.8514 (pm20) cc_final: 0.7643 (pm20) REVERT: Bd 52 MET cc_start: 0.8908 (tpp) cc_final: 0.8312 (tpt) REVERT: Bd 55 MET cc_start: 0.9250 (tmm) cc_final: 0.9043 (tmm) REVERT: Bd 59 GLU cc_start: 0.9134 (mt-10) cc_final: 0.8643 (mt-10) REVERT: Bd 63 THR cc_start: 0.8478 (OUTLIER) cc_final: 0.8097 (p) REVERT: Bd 93 GLU cc_start: 0.8934 (tt0) cc_final: 0.8423 (tm-30) REVERT: Bd 94 LEU cc_start: 0.9711 (tp) cc_final: 0.9436 (tp) REVERT: Bd 114 SER cc_start: 0.8772 (m) cc_final: 0.8404 (t) REVERT: Bd 126 GLU cc_start: 0.8923 (tt0) cc_final: 0.8215 (tt0) REVERT: Bd 127 SER cc_start: 0.9215 (OUTLIER) cc_final: 0.8891 (p) REVERT: Bd 134 ASP cc_start: 0.8967 (p0) cc_final: 0.8489 (p0) REVERT: Bd 157 ARG cc_start: 0.9194 (OUTLIER) cc_final: 0.8350 (mtt90) REVERT: CC 77 LYS cc_start: 0.9266 (tttt) cc_final: 0.8907 (tttp) REVERT: CC 81 GLU cc_start: 0.8637 (mt-10) cc_final: 0.8287 (mt-10) REVERT: CC 86 GLN cc_start: 0.9207 (mm-40) cc_final: 0.8118 (mm-40) REVERT: CC 95 ASP cc_start: 0.8800 (t0) cc_final: 0.8380 (t0) REVERT: CC 123 GLN cc_start: 0.9470 (mt0) cc_final: 0.9090 (mp10) REVERT: CC 136 LYS cc_start: 0.9328 (mtmm) cc_final: 0.9014 (mtmm) REVERT: CC 141 ILE cc_start: 0.9137 (tp) cc_final: 0.8892 (tt) REVERT: CC 180 THR cc_start: 0.8812 (OUTLIER) cc_final: 0.8364 (p) REVERT: CC 181 GLU cc_start: 0.8537 (tm-30) cc_final: 0.7755 (tm-30) REVERT: CC 182 ARG cc_start: 0.8634 (ttm110) cc_final: 0.8178 (ttm110) REVERT: CC 185 LYS cc_start: 0.8870 (mtmm) cc_final: 0.7724 (mtmm) REVERT: CC 190 GLN cc_start: 0.8939 (OUTLIER) cc_final: 0.8354 (tm-30) REVERT: CC 203 LYS cc_start: 0.9291 (ttpp) cc_final: 0.9042 (mtpp) REVERT: CC 225 TYR cc_start: 0.7806 (t80) cc_final: 0.7466 (t80) REVERT: CD 27 LYS cc_start: 0.9342 (mmmm) cc_final: 0.8910 (mmtm) REVERT: CD 68 ASP cc_start: 0.9392 (p0) cc_final: 0.9096 (p0) REVERT: CD 105 ARG cc_start: 0.9042 (ttm110) cc_final: 0.8677 (tpp80) REVERT: CD 126 GLU cc_start: 0.8950 (tp30) cc_final: 0.8684 (tp30) REVERT: CH 278 ASN cc_start: 0.8264 (t0) cc_final: 0.7573 (t0) REVERT: CH 279 ASP cc_start: 0.9184 (p0) cc_final: 0.8873 (p0) REVERT: CH 286 GLU cc_start: 0.8939 (mm-30) cc_final: 0.8379 (mt-10) REVERT: CH 297 VAL cc_start: 0.9406 (OUTLIER) cc_final: 0.8906 (m) REVERT: CH 311 LYS cc_start: 0.9426 (mmtm) cc_final: 0.9061 (mmmm) REVERT: CH 312 MET cc_start: 0.8604 (ptp) cc_final: 0.8370 (ptp) REVERT: CH 313 TYR cc_start: 0.9300 (m-80) cc_final: 0.8661 (m-80) REVERT: CH 329 MET cc_start: 0.7974 (mtt) cc_final: 0.7674 (mtt) REVERT: CH 339 GLU cc_start: 0.8652 (tt0) cc_final: 0.8082 (tt0) REVERT: CH 353 LYS cc_start: 0.9357 (OUTLIER) cc_final: 0.8892 (tptp) REVERT: CH 360 GLU cc_start: 0.8235 (mp0) cc_final: 0.7734 (mp0) REVERT: CK 63 LYS cc_start: 0.9154 (mtpp) cc_final: 0.8847 (mtmm) REVERT: CK 66 LYS cc_start: 0.9069 (tptm) cc_final: 0.8768 (tppt) REVERT: CK 86 ASP cc_start: 0.8860 (OUTLIER) cc_final: 0.8490 (p0) REVERT: CK 101 GLU cc_start: 0.8243 (pt0) cc_final: 0.7970 (pm20) REVERT: CK 107 LYS cc_start: 0.9541 (mtmt) cc_final: 0.9265 (mttp) REVERT: CK 108 GLN cc_start: 0.9533 (mm-40) cc_final: 0.9166 (mm-40) REVERT: CK 157 GLN cc_start: 0.8977 (pt0) cc_final: 0.8317 (pm20) REVERT: Cd 43 GLU cc_start: 0.8683 (pp20) cc_final: 0.8265 (pp20) REVERT: Cd 55 MET cc_start: 0.9302 (tmm) cc_final: 0.8932 (tmm) REVERT: Cd 126 GLU cc_start: 0.8212 (tt0) cc_final: 0.7815 (tt0) REVERT: Cd 130 GLU cc_start: 0.8789 (mm-30) cc_final: 0.8414 (mm-30) REVERT: Cd 152 GLN cc_start: 0.9193 (mp10) cc_final: 0.8583 (mm110) REVERT: Cd 155 GLU cc_start: 0.7261 (pt0) cc_final: 0.6739 (pt0) REVERT: DC 81 GLU cc_start: 0.9026 (mt-10) cc_final: 0.8804 (mt-10) REVERT: DC 181 GLU cc_start: 0.8869 (tm-30) cc_final: 0.8156 (tm-30) REVERT: DC 182 ARG cc_start: 0.8410 (ttm110) cc_final: 0.8144 (ttm110) REVERT: DC 185 LYS cc_start: 0.8866 (ptpp) cc_final: 0.8192 (mtmm) REVERT: DC 190 GLN cc_start: 0.8821 (tm-30) cc_final: 0.8465 (tm-30) REVERT: DC 203 LYS cc_start: 0.9634 (ttpp) cc_final: 0.9385 (ttmm) REVERT: DC 214 LYS cc_start: 0.9293 (ttpt) cc_final: 0.8465 (ttmm) REVERT: DC 225 TYR cc_start: 0.7162 (t80) cc_final: 0.6737 (t80) REVERT: DD 40 LYS cc_start: 0.8427 (tttt) cc_final: 0.7606 (tttm) REVERT: DD 43 GLU cc_start: 0.8455 (mt-10) cc_final: 0.6948 (mt-10) REVERT: DD 59 GLU cc_start: 0.7581 (mt-10) cc_final: 0.7213 (mp0) REVERT: DD 68 ASP cc_start: 0.8918 (p0) cc_final: 0.8528 (p0) REVERT: DD 124 LYS cc_start: 0.8673 (mmmt) cc_final: 0.8164 (mmmt) REVERT: DD 126 GLU cc_start: 0.8529 (tm-30) cc_final: 0.7737 (tm-30) REVERT: DD 134 ASP cc_start: 0.9193 (t0) cc_final: 0.8706 (t0) REVERT: DD 141 LYS cc_start: 0.9204 (mmmt) cc_final: 0.8998 (mmmt) REVERT: DD 146 HIS cc_start: 0.8526 (OUTLIER) cc_final: 0.7722 (m-70) REVERT: DD 152 GLN cc_start: 0.8931 (mp10) cc_final: 0.8683 (mm-40) REVERT: DH 278 ASN cc_start: 0.8915 (t0) cc_final: 0.8078 (t0) REVERT: DH 286 GLU cc_start: 0.8688 (OUTLIER) cc_final: 0.8065 (mt-10) REVERT: DH 311 LYS cc_start: 0.9301 (mttm) cc_final: 0.8946 (mttm) REVERT: DH 312 MET cc_start: 0.9114 (ptp) cc_final: 0.8860 (ptt) REVERT: DH 356 GLN cc_start: 0.9203 (mt0) cc_final: 0.8861 (mt0) REVERT: DK 56 MET cc_start: 0.9060 (mtp) cc_final: 0.8782 (mtp) REVERT: DK 62 LYS cc_start: 0.9592 (mttt) cc_final: 0.9119 (mtmt) REVERT: DK 101 GLU cc_start: 0.8868 (tm-30) cc_final: 0.8271 (tm-30) REVERT: DK 129 GLU cc_start: 0.8729 (tp30) cc_final: 0.8084 (tm-30) REVERT: Dd 54 GLU cc_start: 0.8366 (pp20) cc_final: 0.7633 (pp20) REVERT: Dd 55 MET cc_start: 0.9250 (tmm) cc_final: 0.8397 (tmm) REVERT: Dd 59 GLU cc_start: 0.8782 (mt-10) cc_final: 0.7779 (mt-10) REVERT: Dd 126 GLU cc_start: 0.8718 (mm-30) cc_final: 0.8215 (mm-30) REVERT: Dd 136 ASP cc_start: 0.9143 (t0) cc_final: 0.8747 (t0) REVERT: Dd 138 GLN cc_start: 0.9308 (tt0) cc_final: 0.8856 (tt0) REVERT: EC 60 LYS cc_start: 0.8674 (pttm) cc_final: 0.8020 (pttm) REVERT: EC 65 SER cc_start: 0.8935 (m) cc_final: 0.8472 (p) REVERT: EC 149 GLN cc_start: 0.9148 (mt0) cc_final: 0.8917 (mt0) REVERT: EC 185 LYS cc_start: 0.9465 (mtmm) cc_final: 0.8834 (mtmm) REVERT: EC 199 ILE cc_start: 0.8793 (mt) cc_final: 0.8423 (mm) REVERT: EC 209 MET cc_start: 0.9308 (OUTLIER) cc_final: 0.8970 (mtm) REVERT: ED 50 ASP cc_start: 0.9004 (p0) cc_final: 0.8703 (p0) REVERT: ED 54 GLU cc_start: 0.8814 (mt-10) cc_final: 0.8504 (mp0) REVERT: ED 136 ASP cc_start: 0.8643 (t70) cc_final: 0.8327 (t0) REVERT: ED 141 LYS cc_start: 0.9117 (mmmt) cc_final: 0.8808 (mmmt) REVERT: EH 353 LYS cc_start: 0.9290 (tptp) cc_final: 0.9090 (tppp) REVERT: EH 354 VAL cc_start: 0.9449 (t) cc_final: 0.9236 (m) REVERT: EH 355 MET cc_start: 0.9086 (mtp) cc_final: 0.8668 (mtp) REVERT: EK 147 GLN cc_start: 0.9213 (tp40) cc_final: 0.8821 (tp40) REVERT: EK 168 TYR cc_start: 0.8302 (t80) cc_final: 0.7988 (t80) REVERT: EK 181 GLU cc_start: 0.6791 (pm20) cc_final: 0.6003 (pm20) REVERT: Ed 32 ASN cc_start: 0.9398 (m110) cc_final: 0.8986 (m110) REVERT: Ed 55 MET cc_start: 0.9262 (tmm) cc_final: 0.8963 (tmm) REVERT: Ed 59 GLU cc_start: 0.9303 (mt-10) cc_final: 0.8990 (mt-10) REVERT: Ed 152 GLN cc_start: 0.9014 (mp10) cc_final: 0.8726 (mp10) REVERT: FC 61 GLU cc_start: 0.8179 (tm-30) cc_final: 0.7731 (tm-30) REVERT: FC 77 LYS cc_start: 0.9065 (tttt) cc_final: 0.8865 (tttp) REVERT: FC 86 GLN cc_start: 0.9334 (mm-40) cc_final: 0.8580 (mm-40) REVERT: FC 123 GLN cc_start: 0.9119 (mm-40) cc_final: 0.8651 (mm-40) REVERT: FC 133 LYS cc_start: 0.9351 (tttm) cc_final: 0.8862 (tttm) REVERT: FC 155 TYR cc_start: 0.9112 (t80) cc_final: 0.8695 (t80) REVERT: FC 157 LYS cc_start: 0.7948 (tptt) cc_final: 0.7650 (tppt) REVERT: FC 182 ARG cc_start: 0.8426 (ttm110) cc_final: 0.8037 (ttm110) REVERT: FC 185 LYS cc_start: 0.9238 (mtmm) cc_final: 0.8995 (mtmm) REVERT: FC 211 LEU cc_start: 0.9644 (OUTLIER) cc_final: 0.9329 (tt) REVERT: FD 27 LYS cc_start: 0.9085 (mmmm) cc_final: 0.8573 (mptt) REVERT: FD 35 ASP cc_start: 0.8591 (t0) cc_final: 0.8345 (t70) REVERT: FD 78 ASN cc_start: 0.9343 (m-40) cc_final: 0.9089 (p0) REVERT: FD 95 THR cc_start: 0.8789 (p) cc_final: 0.8571 (p) REVERT: FD 111 LYS cc_start: 0.8478 (mmtm) cc_final: 0.8263 (pttm) REVERT: FD 126 GLU cc_start: 0.8495 (tm-30) cc_final: 0.8284 (tp30) REVERT: FD 133 ARG cc_start: 0.8817 (ttt-90) cc_final: 0.8319 (ttm-80) REVERT: FD 138 GLN cc_start: 0.9066 (OUTLIER) cc_final: 0.8664 (mt0) REVERT: FH 278 ASN cc_start: 0.7795 (t0) cc_final: 0.7438 (t0) REVERT: FH 309 ASN cc_start: 0.9533 (OUTLIER) cc_final: 0.9196 (p0) REVERT: FH 311 LYS cc_start: 0.8946 (mttm) cc_final: 0.8574 (mmmm) REVERT: FH 329 MET cc_start: 0.8098 (mtt) cc_final: 0.7873 (mtt) REVERT: FH 341 GLN cc_start: 0.8669 (mm-40) cc_final: 0.8189 (mm-40) REVERT: FH 355 MET cc_start: 0.9026 (mtm) cc_final: 0.8718 (mtp) REVERT: FK 55 LYS cc_start: 0.9348 (ttmm) cc_final: 0.8873 (ttmm) REVERT: FK 59 ASP cc_start: 0.8929 (m-30) cc_final: 0.8629 (m-30) REVERT: FK 86 ASP cc_start: 0.8914 (OUTLIER) cc_final: 0.8586 (p0) REVERT: FK 100 ASN cc_start: 0.8586 (m-40) cc_final: 0.7392 (m-40) REVERT: FK 101 GLU cc_start: 0.8636 (tp30) cc_final: 0.8272 (tp30) REVERT: FK 107 LYS cc_start: 0.8977 (mmtm) cc_final: 0.8745 (mptt) REVERT: FK 129 GLU cc_start: 0.8632 (tp30) cc_final: 0.8176 (tm-30) REVERT: FK 157 GLN cc_start: 0.8553 (pt0) cc_final: 0.7967 (pm20) REVERT: FK 180 VAL cc_start: 0.9344 (OUTLIER) cc_final: 0.9033 (p) REVERT: FK 181 GLU cc_start: 0.8221 (OUTLIER) cc_final: 0.7693 (pm20) REVERT: Fd 94 LEU cc_start: 0.9359 (tp) cc_final: 0.8929 (tp) REVERT: Fd 138 GLN cc_start: 0.9300 (tt0) cc_final: 0.9072 (tt0) REVERT: GC 77 LYS cc_start: 0.9550 (tttt) cc_final: 0.9258 (tttm) REVERT: GC 81 GLU cc_start: 0.8580 (mt-10) cc_final: 0.8358 (mt-10) REVERT: GC 136 LYS cc_start: 0.9189 (OUTLIER) cc_final: 0.8808 (mtpt) REVERT: GC 155 TYR cc_start: 0.8976 (t80) cc_final: 0.8637 (t80) REVERT: GC 179 TYR cc_start: 0.9062 (m-10) cc_final: 0.8782 (m-10) REVERT: GC 182 ARG cc_start: 0.8464 (ttm110) cc_final: 0.7933 (ttm110) REVERT: GC 185 LYS cc_start: 0.8960 (mtmm) cc_final: 0.8701 (mttp) REVERT: GC 190 GLN cc_start: 0.8414 (tm-30) cc_final: 0.7723 (tm-30) REVERT: GC 203 LYS cc_start: 0.9376 (ttpp) cc_final: 0.9064 (ttmm) REVERT: GC 218 MET cc_start: 0.8903 (ttp) cc_final: 0.8470 (ttp) REVERT: GD 26 LYS cc_start: 0.8930 (ptmt) cc_final: 0.8413 (ptmt) REVERT: GD 27 LYS cc_start: 0.9071 (mttp) cc_final: 0.8603 (mmmm) REVERT: GD 43 GLU cc_start: 0.8617 (mt-10) cc_final: 0.7849 (mt-10) REVERT: GD 54 GLU cc_start: 0.8815 (mt-10) cc_final: 0.8289 (mp0) REVERT: GD 105 ARG cc_start: 0.8616 (ttm110) cc_final: 0.8305 (mtm180) REVERT: GD 136 ASP cc_start: 0.8491 (t70) cc_final: 0.8083 (t0) REVERT: GD 137 TYR cc_start: 0.8973 (t80) cc_final: 0.8293 (t80) REVERT: GH 312 MET cc_start: 0.8498 (ptp) cc_final: 0.7930 (ptp) REVERT: GH 313 TYR cc_start: 0.9170 (m-80) cc_final: 0.8849 (m-80) REVERT: GH 329 MET cc_start: 0.8882 (mtt) cc_final: 0.8654 (mtt) REVERT: GK 62 LYS cc_start: 0.9202 (mttt) cc_final: 0.8953 (mttp) REVERT: GK 83 LEU cc_start: 0.9218 (mt) cc_final: 0.8768 (mp) REVERT: GK 91 LEU cc_start: 0.9411 (mt) cc_final: 0.9136 (tp) REVERT: GK 96 TYR cc_start: 0.8980 (m-80) cc_final: 0.8217 (m-80) REVERT: GK 107 LYS cc_start: 0.9140 (ttmt) cc_final: 0.8756 (ttmt) REVERT: GK 147 GLN cc_start: 0.9127 (mm110) cc_final: 0.8791 (mm110) REVERT: GK 157 GLN cc_start: 0.9119 (pt0) cc_final: 0.8342 (pm20) REVERT: Gd 36 ASP cc_start: 0.8825 (t0) cc_final: 0.8115 (t0) REVERT: Gd 94 LEU cc_start: 0.9639 (OUTLIER) cc_final: 0.9419 (mt) REVERT: Gd 126 GLU cc_start: 0.8879 (tp30) cc_final: 0.8443 (tt0) REVERT: Gd 138 GLN cc_start: 0.9117 (tt0) cc_final: 0.8393 (tt0) REVERT: HC 77 LYS cc_start: 0.9405 (tttt) cc_final: 0.8923 (ttmt) REVERT: HC 128 SER cc_start: 0.9453 (t) cc_final: 0.8908 (m) REVERT: HC 155 TYR cc_start: 0.9231 (t80) cc_final: 0.8471 (t80) REVERT: HC 203 LYS cc_start: 0.9514 (ttpp) cc_final: 0.9210 (ttpp) REVERT: HC 214 LYS cc_start: 0.9236 (ttmm) cc_final: 0.8046 (ttmm) REVERT: HD 55 MET cc_start: 0.9172 (ttp) cc_final: 0.8706 (ttt) REVERT: HD 100 LYS cc_start: 0.9301 (pttt) cc_final: 0.9050 (pttp) REVERT: HD 142 LYS cc_start: 0.9395 (mmmm) cc_final: 0.9159 (mmmm) REVERT: HH 278 ASN cc_start: 0.8730 (t160) cc_final: 0.7804 (t0) REVERT: HH 339 GLU cc_start: 0.8955 (tt0) cc_final: 0.8203 (tt0) REVERT: HH 341 GLN cc_start: 0.8983 (mm-40) cc_final: 0.8497 (mm-40) REVERT: HH 342 LYS cc_start: 0.9257 (ptpt) cc_final: 0.8799 (ptpp) REVERT: HH 353 LYS cc_start: 0.9249 (OUTLIER) cc_final: 0.8927 (ttpp) REVERT: HH 360 GLU cc_start: 0.8928 (mp0) cc_final: 0.8068 (mp0) REVERT: HK 72 GLN cc_start: 0.8625 (mt0) cc_final: 0.8265 (mt0) REVERT: HK 101 GLU cc_start: 0.8566 (pm20) cc_final: 0.8202 (pm20) REVERT: HK 107 LYS cc_start: 0.9413 (mttp) cc_final: 0.9065 (mttm) REVERT: HK 129 GLU cc_start: 0.8984 (tp30) cc_final: 0.8515 (tm-30) REVERT: Hd 31 ASN cc_start: 0.9220 (m-40) cc_final: 0.8911 (m110) REVERT: Hd 54 GLU cc_start: 0.8811 (pp20) cc_final: 0.8453 (pp20) REVERT: Hd 60 LYS cc_start: 0.9560 (OUTLIER) cc_final: 0.9029 (ttmm) REVERT: Hd 91 ILE cc_start: 0.9498 (OUTLIER) cc_final: 0.9268 (tp) REVERT: Hd 97 ARG cc_start: 0.9024 (mtt-85) cc_final: 0.8724 (mtt90) REVERT: Hd 123 THR cc_start: 0.8948 (OUTLIER) cc_final: 0.8531 (t) REVERT: Hd 126 GLU cc_start: 0.8863 (pm20) cc_final: 0.8633 (pm20) REVERT: Hd 130 GLU cc_start: 0.8019 (pm20) cc_final: 0.7582 (pm20) REVERT: IC 77 LYS cc_start: 0.9272 (tttm) cc_final: 0.8721 (ttmm) REVERT: IC 133 LYS cc_start: 0.9238 (tttm) cc_final: 0.8900 (tttm) REVERT: IC 155 TYR cc_start: 0.9027 (t80) cc_final: 0.8469 (t80) REVERT: IC 182 ARG cc_start: 0.8368 (ttm110) cc_final: 0.7720 (ttm110) REVERT: IC 212 TYR cc_start: 0.9471 (t80) cc_final: 0.9191 (t80) REVERT: IC 258 ASN cc_start: 0.7817 (OUTLIER) cc_final: 0.7428 (p0) REVERT: ID 40 LYS cc_start: 0.9124 (tttp) cc_final: 0.8672 (tttp) REVERT: ID 43 GLU cc_start: 0.9156 (OUTLIER) cc_final: 0.8706 (mt-10) REVERT: ID 50 ASP cc_start: 0.8374 (p0) cc_final: 0.8128 (p0) REVERT: ID 52 MET cc_start: 0.9245 (tpp) cc_final: 0.8749 (tpp) REVERT: ID 54 GLU cc_start: 0.8751 (mt-10) cc_final: 0.8260 (mp0) REVERT: ID 78 ASN cc_start: 0.9496 (OUTLIER) cc_final: 0.8771 (t0) REVERT: ID 109 LEU cc_start: 0.9348 (mm) cc_final: 0.8616 (mp) REVERT: ID 146 HIS cc_start: 0.8110 (OUTLIER) cc_final: 0.7152 (m-70) REVERT: IH 278 ASN cc_start: 0.9038 (t0) cc_final: 0.8412 (t0) REVERT: IH 281 LEU cc_start: 0.9393 (OUTLIER) cc_final: 0.9052 (mm) REVERT: IH 297 VAL cc_start: 0.9333 (OUTLIER) cc_final: 0.8991 (m) REVERT: IH 339 GLU cc_start: 0.8867 (OUTLIER) cc_final: 0.8519 (tt0) REVERT: IH 355 MET cc_start: 0.8717 (mtp) cc_final: 0.8255 (mtm) REVERT: IH 360 GLU cc_start: 0.8601 (mp0) cc_final: 0.8299 (mp0) REVERT: IK 72 GLN cc_start: 0.8592 (mt0) cc_final: 0.8138 (mt0) REVERT: IK 96 TYR cc_start: 0.8979 (m-80) cc_final: 0.7739 (m-80) REVERT: IK 100 ASN cc_start: 0.8817 (m-40) cc_final: 0.8202 (m110) REVERT: IK 101 GLU cc_start: 0.8407 (pt0) cc_final: 0.8122 (pm20) REVERT: IK 122 LYS cc_start: 0.9390 (mttp) cc_final: 0.8680 (tptp) REVERT: IK 168 TYR cc_start: 0.8472 (t80) cc_final: 0.8149 (t80) REVERT: IK 181 GLU cc_start: 0.6614 (pm20) cc_final: 0.5660 (pm20) REVERT: Id 59 GLU cc_start: 0.9506 (mt-10) cc_final: 0.9155 (mt-10) REVERT: Id 63 THR cc_start: 0.9364 (OUTLIER) cc_final: 0.9107 (p) REVERT: Id 80 GLN cc_start: 0.8982 (mm-40) cc_final: 0.8674 (mm110) REVERT: Id 134 ASP cc_start: 0.8662 (m-30) cc_final: 0.8363 (m-30) REVERT: Id 138 GLN cc_start: 0.9333 (OUTLIER) cc_final: 0.9095 (tt0) REVERT: Id 155 GLU cc_start: 0.7498 (pt0) cc_final: 0.7141 (pt0) REVERT: JC 77 LYS cc_start: 0.9513 (tttt) cc_final: 0.8831 (ttpp) REVERT: JC 86 GLN cc_start: 0.9457 (mm-40) cc_final: 0.8643 (mm-40) REVERT: JC 123 GLN cc_start: 0.9071 (mt0) cc_final: 0.8832 (mp10) REVERT: JC 133 LYS cc_start: 0.8973 (tttm) cc_final: 0.8606 (tppt) REVERT: JC 147 TRP cc_start: 0.8808 (p90) cc_final: 0.8051 (p90) REVERT: JC 155 TYR cc_start: 0.9187 (t80) cc_final: 0.7892 (t80) REVERT: JC 185 LYS cc_start: 0.9149 (mtmm) cc_final: 0.8585 (mtmm) REVERT: JC 190 GLN cc_start: 0.9301 (OUTLIER) cc_final: 0.8448 (tp-100) REVERT: JC 214 LYS cc_start: 0.9202 (ttpt) cc_final: 0.8620 (ttmm) REVERT: JC 220 MET cc_start: 0.9544 (mtt) cc_final: 0.9209 (mtt) REVERT: JC 254 GLU cc_start: 0.9214 (pt0) cc_final: 0.8481 (pm20) REVERT: JD 27 LYS cc_start: 0.8883 (mmmt) cc_final: 0.8638 (mmmt) REVERT: JD 39 ILE cc_start: 0.8491 (OUTLIER) cc_final: 0.7817 (pt) REVERT: JD 40 LYS cc_start: 0.8894 (tttt) cc_final: 0.8463 (mtpp) REVERT: JD 43 GLU cc_start: 0.8598 (mt-10) cc_final: 0.7986 (mt-10) REVERT: JD 52 MET cc_start: 0.9557 (tpp) cc_final: 0.9106 (tpt) REVERT: JD 54 GLU cc_start: 0.8544 (mp0) cc_final: 0.7984 (mm-30) REVERT: JD 55 MET cc_start: 0.8648 (ttp) cc_final: 0.7371 (tmm) REVERT: JD 59 GLU cc_start: 0.7522 (mt-10) cc_final: 0.5711 (mp0) REVERT: JD 92 GLU cc_start: 0.9006 (pm20) cc_final: 0.8740 (pm20) REVERT: JD 95 THR cc_start: 0.9128 (p) cc_final: 0.8547 (p) REVERT: JD 100 LYS cc_start: 0.9438 (OUTLIER) cc_final: 0.9158 (ptmm) REVERT: JD 106 PHE cc_start: 0.8924 (t80) cc_final: 0.8396 (t80) REVERT: JH 278 ASN cc_start: 0.8153 (t0) cc_final: 0.7735 (t0) REVERT: JH 297 VAL cc_start: 0.9430 (OUTLIER) cc_final: 0.9067 (m) REVERT: JH 341 GLN cc_start: 0.8338 (mm-40) cc_final: 0.8043 (mm-40) REVERT: JH 360 GLU cc_start: 0.8176 (mp0) cc_final: 0.7813 (mp0) REVERT: JK 96 TYR cc_start: 0.9006 (m-80) cc_final: 0.8131 (m-80) REVERT: JK 100 ASN cc_start: 0.8487 (m-40) cc_final: 0.8253 (m-40) REVERT: JK 108 GLN cc_start: 0.9299 (mm-40) cc_final: 0.8624 (mm110) REVERT: JK 122 LYS cc_start: 0.8572 (tmmt) cc_final: 0.8168 (tptp) REVERT: JK 168 TYR cc_start: 0.8585 (t80) cc_final: 0.8050 (t80) REVERT: Jd 25 PHE cc_start: 0.7817 (m-80) cc_final: 0.7563 (m-80) REVERT: Jd 32 ASN cc_start: 0.9484 (m-40) cc_final: 0.8920 (m110) REVERT: Jd 41 LEU cc_start: 0.9683 (mt) cc_final: 0.9463 (mt) REVERT: Jd 59 GLU cc_start: 0.8839 (mt-10) cc_final: 0.8558 (tt0) REVERT: Jd 126 GLU cc_start: 0.8930 (mm-30) cc_final: 0.8338 (mm-30) REVERT: Jd 130 GLU cc_start: 0.9035 (mm-30) cc_final: 0.8519 (tm-30) REVERT: Jd 134 ASP cc_start: 0.8642 (p0) cc_final: 0.7717 (p0) REVERT: Jd 138 GLN cc_start: 0.9373 (tt0) cc_final: 0.9157 (tt0) REVERT: Jd 150 ASN cc_start: 0.8735 (p0) cc_final: 0.8343 (p0) REVERT: Jd 152 GLN cc_start: 0.8509 (mp10) cc_final: 0.8187 (mm-40) REVERT: KC 77 LYS cc_start: 0.9150 (ttpp) cc_final: 0.8920 (ttpp) REVERT: KC 81 GLU cc_start: 0.8591 (mt-10) cc_final: 0.8232 (mt-10) REVERT: KC 85 LYS cc_start: 0.9319 (ttpp) cc_final: 0.8898 (ptpp) REVERT: KC 86 GLN cc_start: 0.9473 (mm-40) cc_final: 0.8695 (mm-40) REVERT: KC 136 LYS cc_start: 0.8740 (mtmm) cc_final: 0.8116 (mtmm) REVERT: KC 137 GLN cc_start: 0.8213 (mm-40) cc_final: 0.7849 (tp40) REVERT: KC 182 ARG cc_start: 0.8173 (ttm110) cc_final: 0.7724 (ttm-80) REVERT: KC 190 GLN cc_start: 0.8921 (OUTLIER) cc_final: 0.8256 (tm-30) REVERT: KC 203 LYS cc_start: 0.9321 (ttpp) cc_final: 0.9053 (ttpp) REVERT: KC 209 MET cc_start: 0.9420 (mtm) cc_final: 0.9078 (mtm) REVERT: KC 220 MET cc_start: 0.9121 (mtt) cc_final: 0.8392 (mmm) REVERT: KC 239 GLU cc_start: 0.8504 (OUTLIER) cc_final: 0.7931 (pp20) REVERT: KD 40 LYS cc_start: 0.9038 (tttt) cc_final: 0.8356 (tttp) REVERT: KD 43 GLU cc_start: 0.8814 (mt-10) cc_final: 0.8463 (mt-10) REVERT: KD 55 MET cc_start: 0.9021 (ttp) cc_final: 0.8738 (tmm) REVERT: KD 80 GLN cc_start: 0.9370 (mm-40) cc_final: 0.9098 (mm-40) REVERT: KD 124 LYS cc_start: 0.9098 (mtpp) cc_final: 0.8712 (mmtt) REVERT: KH 278 ASN cc_start: 0.8675 (t0) cc_final: 0.8380 (t0) REVERT: KH 279 ASP cc_start: 0.9101 (p0) cc_final: 0.8894 (p0) REVERT: KH 302 ASP cc_start: 0.8967 (t0) cc_final: 0.8572 (t70) REVERT: KH 355 MET cc_start: 0.8960 (mtp) cc_final: 0.7960 (mtp) REVERT: KK 62 LYS cc_start: 0.9458 (mttt) cc_final: 0.9248 (mtmt) REVERT: KK 72 GLN cc_start: 0.8729 (mt0) cc_final: 0.8242 (mt0) REVERT: KK 86 ASP cc_start: 0.9178 (OUTLIER) cc_final: 0.8863 (p0) REVERT: KK 96 TYR cc_start: 0.8761 (m-10) cc_final: 0.8302 (m-10) REVERT: KK 107 LYS cc_start: 0.9261 (mttp) cc_final: 0.8749 (mmtm) REVERT: KK 155 PHE cc_start: 0.9306 (m-80) cc_final: 0.9045 (m-80) REVERT: KK 163 LYS cc_start: 0.9535 (mtpp) cc_final: 0.9138 (mtpp) REVERT: KK 181 GLU cc_start: 0.7616 (pm20) cc_final: 0.6938 (pm20) REVERT: Kd 52 MET cc_start: 0.8894 (tpp) cc_final: 0.8205 (tmm) REVERT: Kd 59 GLU cc_start: 0.9226 (mt-10) cc_final: 0.8529 (mt-10) REVERT: Kd 126 GLU cc_start: 0.8118 (pm20) cc_final: 0.7799 (pm20) REVERT: Kd 138 GLN cc_start: 0.9338 (OUTLIER) cc_final: 0.8943 (tt0) REVERT: LC 65 SER cc_start: 0.8924 (m) cc_final: 0.8568 (p) REVERT: LC 77 LYS cc_start: 0.9324 (tttt) cc_final: 0.8900 (ttpp) REVERT: LC 86 GLN cc_start: 0.9041 (mm-40) cc_final: 0.8750 (mm110) REVERT: LC 94 TYR cc_start: 0.9373 (m-80) cc_final: 0.9039 (m-80) REVERT: LC 123 GLN cc_start: 0.9174 (mt0) cc_final: 0.8683 (mp10) REVERT: LC 136 LYS cc_start: 0.9104 (mtpp) cc_final: 0.8629 (mtmt) REVERT: LC 149 GLN cc_start: 0.8679 (mt0) cc_final: 0.8112 (mp10) REVERT: LC 209 MET cc_start: 0.9198 (mtt) cc_final: 0.8521 (mpp) REVERT: LD 26 LYS cc_start: 0.8936 (ptmm) cc_final: 0.8729 (ptmt) REVERT: LD 54 GLU cc_start: 0.8572 (mt-10) cc_final: 0.8096 (mp0) REVERT: LD 67 LYS cc_start: 0.9183 (mtmt) cc_final: 0.8653 (mmtp) REVERT: LD 71 LEU cc_start: 0.9183 (OUTLIER) cc_final: 0.8872 (tt) REVERT: LD 93 GLU cc_start: 0.7238 (tm-30) cc_final: 0.7017 (tm-30) REVERT: LD 94 LEU cc_start: 0.9479 (tp) cc_final: 0.9196 (tp) REVERT: LD 106 PHE cc_start: 0.8825 (t80) cc_final: 0.8282 (t80) REVERT: LD 155 GLU cc_start: 0.8187 (pt0) cc_final: 0.7126 (pt0) REVERT: LH 278 ASN cc_start: 0.8207 (t0) cc_final: 0.7802 (t0) REVERT: LH 286 GLU cc_start: 0.8530 (OUTLIER) cc_final: 0.8216 (pt0) REVERT: LH 342 LYS cc_start: 0.9428 (OUTLIER) cc_final: 0.9152 (ptmt) REVERT: LH 355 MET cc_start: 0.8917 (mtp) cc_final: 0.8681 (mtp) REVERT: LK 56 MET cc_start: 0.9076 (mtp) cc_final: 0.8837 (ptp) REVERT: LK 59 ASP cc_start: 0.9267 (m-30) cc_final: 0.8931 (m-30) REVERT: Ld 59 GLU cc_start: 0.8892 (mt-10) cc_final: 0.8577 (mt-10) REVERT: Ld 63 THR cc_start: 0.9316 (OUTLIER) cc_final: 0.9007 (p) REVERT: Ld 126 GLU cc_start: 0.8713 (tp30) cc_final: 0.7924 (tt0) REVERT: MC 65 SER cc_start: 0.9213 (m) cc_final: 0.9001 (p) REVERT: MC 77 LYS cc_start: 0.9440 (tttt) cc_final: 0.9115 (tttm) REVERT: MC 90 LEU cc_start: 0.9709 (mt) cc_final: 0.9442 (mp) REVERT: MC 94 TYR cc_start: 0.9550 (m-80) cc_final: 0.9157 (m-80) REVERT: MC 123 GLN cc_start: 0.9060 (mt0) cc_final: 0.8607 (mt0) REVERT: MC 153 MET cc_start: 0.9140 (OUTLIER) cc_final: 0.8745 (mtp) REVERT: MC 182 ARG cc_start: 0.8697 (ttm110) cc_final: 0.8459 (ttm110) REVERT: MC 203 LYS cc_start: 0.9630 (ttpp) cc_final: 0.9288 (ttmm) REVERT: MC 214 LYS cc_start: 0.9334 (ttpt) cc_final: 0.8897 (ttmm) REVERT: MC 228 HIS cc_start: 0.8557 (OUTLIER) cc_final: 0.8098 (p90) REVERT: MC 258 ASN cc_start: 0.8984 (OUTLIER) cc_final: 0.8449 (p0) REVERT: MD 59 GLU cc_start: 0.7683 (mt-10) cc_final: 0.7471 (mt-10) REVERT: MD 67 LYS cc_start: 0.9505 (OUTLIER) cc_final: 0.9194 (ptmm) REVERT: MD 78 ASN cc_start: 0.9035 (m-40) cc_final: 0.8825 (t0) REVERT: MD 124 LYS cc_start: 0.8938 (mtmm) cc_final: 0.8688 (mmmt) REVERT: MD 126 GLU cc_start: 0.7827 (tm-30) cc_final: 0.7262 (tp30) REVERT: MD 131 ILE cc_start: 0.9642 (mt) cc_final: 0.9281 (mt) REVERT: MD 152 GLN cc_start: 0.8997 (mt0) cc_final: 0.8342 (pp30) REVERT: MH 278 ASN cc_start: 0.9005 (t0) cc_final: 0.8585 (t0) REVERT: MH 310 GLU cc_start: 0.8712 (mm-30) cc_final: 0.8489 (mm-30) REVERT: MH 336 HIS cc_start: 0.8568 (OUTLIER) cc_final: 0.7766 (m-70) REVERT: MH 353 LYS cc_start: 0.9161 (tttm) cc_final: 0.8945 (tttm) REVERT: MK 50 ASP cc_start: 0.8364 (OUTLIER) cc_final: 0.7886 (p0) REVERT: MK 122 LYS cc_start: 0.9071 (mttp) cc_final: 0.8505 (tppp) REVERT: MK 129 GLU cc_start: 0.8877 (tp30) cc_final: 0.8308 (tp30) REVERT: Md 54 GLU cc_start: 0.8277 (pp20) cc_final: 0.7778 (pp20) REVERT: Md 55 MET cc_start: 0.9676 (tmm) cc_final: 0.9340 (tmm) REVERT: Md 93 GLU cc_start: 0.9028 (mm-30) cc_final: 0.8661 (tp30) REVERT: Md 125 ASP cc_start: 0.8832 (t0) cc_final: 0.8433 (t0) REVERT: Md 126 GLU cc_start: 0.7933 (OUTLIER) cc_final: 0.7373 (mp0) REVERT: Md 157 ARG cc_start: 0.8633 (OUTLIER) cc_final: 0.7992 (mtt-85) REVERT: N 104 LYS cc_start: 0.9026 (tptt) cc_final: 0.8737 (tptp) REVERT: N 110 GLN cc_start: 0.8404 (tt0) cc_final: 0.8135 (tt0) REVERT: N 111 LYS cc_start: 0.9399 (tttm) cc_final: 0.9063 (tptp) REVERT: N 118 GLU cc_start: 0.8206 (tp30) cc_final: 0.7859 (tp30) REVERT: N 131 LYS cc_start: 0.9111 (mttt) cc_final: 0.8713 (mtmm) REVERT: N 136 SER cc_start: 0.9497 (t) cc_final: 0.9209 (p) REVERT: N 170 ASP cc_start: 0.7735 (p0) cc_final: 0.6521 (p0) REVERT: N 178 LYS cc_start: 0.8349 (mtmt) cc_final: 0.7972 (mttt) REVERT: N 180 LYS cc_start: 0.9219 (mtmt) cc_final: 0.8574 (ttpt) REVERT: N 201 LYS cc_start: 0.8343 (mmpt) cc_final: 0.8098 (mmpt) REVERT: N 206 GLU cc_start: 0.8944 (tp30) cc_final: 0.8325 (tp30) REVERT: O 111 LYS cc_start: 0.9415 (tppp) cc_final: 0.9083 (tppp) REVERT: O 113 ASP cc_start: 0.7927 (t70) cc_final: 0.7566 (t0) REVERT: O 132 TYR cc_start: 0.8394 (m-80) cc_final: 0.7879 (m-10) REVERT: O 134 MET cc_start: 0.6780 (mtm) cc_final: 0.6395 (mtm) REVERT: O 180 LYS cc_start: 0.9485 (mtmt) cc_final: 0.8900 (ttpt) REVERT: O 204 LYS cc_start: 0.8380 (tptt) cc_final: 0.8044 (tptp) REVERT: O 217 ASN cc_start: 0.8376 (m-40) cc_final: 0.8062 (m-40) REVERT: P 110 GLN cc_start: 0.8540 (tt0) cc_final: 0.8311 (tt0) REVERT: P 131 LYS cc_start: 0.8751 (mtpp) cc_final: 0.8478 (mtmm) REVERT: P 132 TYR cc_start: 0.8783 (m-10) cc_final: 0.8480 (m-10) REVERT: P 134 MET cc_start: 0.8014 (OUTLIER) cc_final: 0.7660 (mmm) REVERT: P 149 ASN cc_start: 0.9291 (m-40) cc_final: 0.8969 (m110) REVERT: P 156 ASN cc_start: 0.9430 (m-40) cc_final: 0.9142 (m110) REVERT: P 171 ASN cc_start: 0.9304 (p0) cc_final: 0.8843 (p0) REVERT: P 178 LYS cc_start: 0.8809 (mttt) cc_final: 0.8299 (mttp) REVERT: P 180 LYS cc_start: 0.9523 (mtmt) cc_final: 0.8818 (ttpt) REVERT: P 183 GLN cc_start: 0.8957 (tp40) cc_final: 0.8305 (tp40) REVERT: P 201 LYS cc_start: 0.8420 (mmtt) cc_final: 0.8164 (mmmt) REVERT: P 217 ASN cc_start: 0.8707 (m-40) cc_final: 0.8437 (m-40) REVERT: Q 104 LYS cc_start: 0.9327 (tptt) cc_final: 0.8994 (tppt) REVERT: Q 134 MET cc_start: 0.7810 (mtm) cc_final: 0.7112 (mtm) REVERT: Q 140 LEU cc_start: 0.8907 (mt) cc_final: 0.8616 (mm) REVERT: Q 156 ASN cc_start: 0.9001 (m-40) cc_final: 0.8669 (m110) REVERT: R 110 GLN cc_start: 0.8669 (tp40) cc_final: 0.8294 (tt0) REVERT: R 113 ASP cc_start: 0.8768 (p0) cc_final: 0.8414 (p0) REVERT: R 131 LYS cc_start: 0.9179 (mtpp) cc_final: 0.8706 (tmtt) REVERT: R 134 MET cc_start: 0.8375 (OUTLIER) cc_final: 0.7845 (mtm) REVERT: R 149 ASN cc_start: 0.9294 (m-40) cc_final: 0.8920 (m110) REVERT: R 180 LYS cc_start: 0.9462 (mtmt) cc_final: 0.8826 (ttpt) REVERT: R 183 GLN cc_start: 0.9074 (tp40) cc_final: 0.8796 (tp40) REVERT: R 201 LYS cc_start: 0.8882 (mmpt) cc_final: 0.8357 (mmpt) REVERT: R 206 GLU cc_start: 0.8939 (tp30) cc_final: 0.8447 (tm-30) REVERT: S 104 LYS cc_start: 0.9005 (tptt) cc_final: 0.8690 (tppt) REVERT: S 113 ASP cc_start: 0.8498 (p0) cc_final: 0.8280 (p0) REVERT: S 131 LYS cc_start: 0.8741 (mtpp) cc_final: 0.8330 (mttm) REVERT: S 149 ASN cc_start: 0.9121 (m110) cc_final: 0.8880 (m110) REVERT: S 156 ASN cc_start: 0.8770 (m110) cc_final: 0.8444 (m110) REVERT: S 170 ASP cc_start: 0.8777 (p0) cc_final: 0.8297 (p0) REVERT: S 178 LYS cc_start: 0.8693 (mtmt) cc_final: 0.8486 (mtmm) REVERT: S 179 ARG cc_start: 0.9138 (ttp80) cc_final: 0.8836 (tmm-80) REVERT: S 180 LYS cc_start: 0.9360 (mtmt) cc_final: 0.8682 (pttp) REVERT: S 183 GLN cc_start: 0.8471 (tp40) cc_final: 0.7851 (tp40) REVERT: S 185 GLN cc_start: 0.8566 (mt0) cc_final: 0.7816 (mm110) REVERT: S 206 GLU cc_start: 0.8638 (tp30) cc_final: 0.7914 (tp30) REVERT: T 131 LYS cc_start: 0.8542 (mttp) cc_final: 0.7900 (mtpp) REVERT: T 142 GLU cc_start: 0.6797 (mm-30) cc_final: 0.6346 (tp30) REVERT: T 170 ASP cc_start: 0.7179 (p0) cc_final: 0.6356 (p0) REVERT: T 171 ASN cc_start: 0.9009 (p0) cc_final: 0.8760 (p0) REVERT: T 196 ASN cc_start: 0.8649 (OUTLIER) cc_final: 0.8232 (t0) REVERT: T 206 GLU cc_start: 0.8380 (tp30) cc_final: 0.7560 (tm-30) REVERT: U 131 LYS cc_start: 0.9130 (mttm) cc_final: 0.8326 (mtmm) REVERT: U 134 MET cc_start: 0.8088 (OUTLIER) cc_final: 0.7680 (mpp) REVERT: U 149 ASN cc_start: 0.9285 (m110) cc_final: 0.9044 (m110) REVERT: U 156 ASN cc_start: 0.9364 (m110) cc_final: 0.9000 (m110) REVERT: U 170 ASP cc_start: 0.8706 (p0) cc_final: 0.7488 (p0) REVERT: U 178 LYS cc_start: 0.8797 (mtmt) cc_final: 0.8174 (mttt) REVERT: U 180 LYS cc_start: 0.9489 (mtmt) cc_final: 0.8938 (ttpt) REVERT: U 183 GLN cc_start: 0.8740 (tp40) cc_final: 0.7947 (tp40) REVERT: U 190 MET cc_start: 0.9199 (tmm) cc_final: 0.8775 (tmm) REVERT: U 206 GLU cc_start: 0.9216 (tp30) cc_final: 0.8683 (tp30) REVERT: U 210 ASP cc_start: 0.9005 (p0) cc_final: 0.8608 (p0) REVERT: V 142 GLU cc_start: 0.6408 (mm-30) cc_final: 0.5973 (tp30) REVERT: V 171 ASN cc_start: 0.9405 (p0) cc_final: 0.9147 (p0) REVERT: V 178 LYS cc_start: 0.9214 (mtmt) cc_final: 0.8573 (mtmm) REVERT: V 180 LYS cc_start: 0.9426 (mtmt) cc_final: 0.9015 (ttpt) REVERT: V 204 LYS cc_start: 0.8992 (tmtt) cc_final: 0.8657 (tptp) REVERT: V 217 ASN cc_start: 0.8788 (m-40) cc_final: 0.8359 (m-40) REVERT: W 131 LYS cc_start: 0.8871 (OUTLIER) cc_final: 0.8329 (mtpp) REVERT: W 145 TYR cc_start: 0.8482 (p90) cc_final: 0.8118 (p90) REVERT: W 156 ASN cc_start: 0.9289 (m-40) cc_final: 0.8870 (m110) REVERT: W 170 ASP cc_start: 0.8634 (p0) cc_final: 0.7763 (p0) REVERT: W 178 LYS cc_start: 0.8374 (mtmt) cc_final: 0.7859 (mttt) REVERT: W 180 LYS cc_start: 0.9483 (mtmt) cc_final: 0.9049 (ttpt) REVERT: W 183 GLN cc_start: 0.8560 (tp40) cc_final: 0.8191 (tp40) REVERT: W 196 ASN cc_start: 0.9191 (t0) cc_final: 0.8907 (t0) REVERT: W 201 LYS cc_start: 0.8807 (mmtt) cc_final: 0.8251 (mmmt) REVERT: W 204 LYS cc_start: 0.9064 (tmtt) cc_final: 0.8644 (tptp) REVERT: W 206 GLU cc_start: 0.8416 (tp30) cc_final: 0.7992 (tp30) REVERT: W 210 ASP cc_start: 0.9005 (p0) cc_final: 0.8557 (p0) REVERT: W 211 LYS cc_start: 0.9344 (OUTLIER) cc_final: 0.9104 (mtpp) REVERT: W 217 ASN cc_start: 0.8217 (m-40) cc_final: 0.7938 (m-40) REVERT: X 104 LYS cc_start: 0.9393 (tptt) cc_final: 0.9163 (tptp) REVERT: X 110 GLN cc_start: 0.9100 (OUTLIER) cc_final: 0.8780 (tt0) REVERT: X 113 ASP cc_start: 0.8596 (p0) cc_final: 0.8354 (p0) REVERT: X 132 TYR cc_start: 0.8653 (m-10) cc_final: 0.8394 (m-10) REVERT: X 134 MET cc_start: 0.8656 (mtm) cc_final: 0.8381 (mtm) REVERT: X 142 GLU cc_start: 0.7166 (mm-30) cc_final: 0.6650 (mm-30) REVERT: X 149 ASN cc_start: 0.9339 (m-40) cc_final: 0.8606 (m110) REVERT: X 170 ASP cc_start: 0.8908 (p0) cc_final: 0.7746 (p0) REVERT: X 178 LYS cc_start: 0.8972 (mtmt) cc_final: 0.8322 (mttp) REVERT: X 180 LYS cc_start: 0.9333 (mtmt) cc_final: 0.8521 (pttp) REVERT: X 183 GLN cc_start: 0.9064 (tp-100) cc_final: 0.8800 (tp40) REVERT: X 204 LYS cc_start: 0.9217 (tmtt) cc_final: 0.8937 (tptt) REVERT: X 206 GLU cc_start: 0.8877 (tp30) cc_final: 0.8368 (tp30) REVERT: Y 104 LYS cc_start: 0.9355 (tptt) cc_final: 0.9102 (tptp) REVERT: Y 110 GLN cc_start: 0.8832 (tp40) cc_final: 0.8271 (tt0) REVERT: Y 170 ASP cc_start: 0.7932 (p0) cc_final: 0.7057 (p0) REVERT: Y 178 LYS cc_start: 0.8257 (mtmt) cc_final: 0.7875 (mttt) REVERT: Y 180 LYS cc_start: 0.9528 (mtmt) cc_final: 0.8789 (ttpt) REVERT: Y 183 GLN cc_start: 0.8805 (tp40) cc_final: 0.8108 (tp-100) REVERT: Y 196 ASN cc_start: 0.9374 (t0) cc_final: 0.8720 (t0) REVERT: Y 206 GLU cc_start: 0.8802 (tp30) cc_final: 0.8522 (tp30) REVERT: Y 210 ASP cc_start: 0.8729 (p0) cc_final: 0.8032 (p0) REVERT: Z 104 LYS cc_start: 0.9584 (tptt) cc_final: 0.9341 (tppt) REVERT: Z 113 ASP cc_start: 0.8688 (p0) cc_final: 0.8385 (p0) REVERT: Z 115 GLN cc_start: 0.9291 (tt0) cc_final: 0.9020 (tt0) REVERT: Z 132 TYR cc_start: 0.8942 (m-80) cc_final: 0.8450 (m-80) REVERT: Z 134 MET cc_start: 0.8463 (mtp) cc_final: 0.8129 (mtm) REVERT: Z 145 TYR cc_start: 0.9154 (p90) cc_final: 0.8896 (p90) REVERT: Z 149 ASN cc_start: 0.9304 (m-40) cc_final: 0.8773 (m110) REVERT: Z 180 LYS cc_start: 0.9444 (mtmt) cc_final: 0.8885 (ttpt) REVERT: Z 181 LEU cc_start: 0.9538 (OUTLIER) cc_final: 0.9258 (tm) REVERT: Z 204 LYS cc_start: 0.9405 (tmtt) cc_final: 0.9067 (tptp) REVERT: Z 206 GLU cc_start: 0.8294 (tm-30) cc_final: 0.7960 (tm-30) outliers start: 745 outliers final: 593 residues processed: 3214 average time/residue: 1.0543 time to fit residues: 5785.4540 Evaluate side-chains 3327 residues out of total 9399 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 663 poor density : 2664 time to evaluate : 8.469 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AC residue 61 GLU Chi-restraints excluded: chain AC residue 64 LEU Chi-restraints excluded: chain AC residue 126 ARG Chi-restraints excluded: chain AC residue 133 LYS Chi-restraints excluded: chain AC residue 153 MET Chi-restraints excluded: chain AC residue 190 GLN Chi-restraints excluded: chain AC residue 211 LEU Chi-restraints excluded: chain AC residue 229 THR Chi-restraints excluded: chain AC residue 231 LEU Chi-restraints excluded: chain AC residue 256 ASN Chi-restraints excluded: chain AC residue 259 SER Chi-restraints excluded: chain AD residue 41 LEU Chi-restraints excluded: chain AD residue 47 SER Chi-restraints excluded: chain AD residue 58 VAL Chi-restraints excluded: chain AD residue 63 THR Chi-restraints excluded: chain AD residue 108 VAL Chi-restraints excluded: chain AD residue 130 GLU Chi-restraints excluded: chain AH residue 284 VAL Chi-restraints excluded: chain AH residue 288 VAL Chi-restraints excluded: chain AH residue 299 SER Chi-restraints excluded: chain AH residue 317 ASN Chi-restraints excluded: chain AH residue 345 VAL Chi-restraints excluded: chain AH residue 355 MET Chi-restraints excluded: chain AK residue 46 ASP Chi-restraints excluded: chain AK residue 86 ASP Chi-restraints excluded: chain AK residue 91 LEU Chi-restraints excluded: chain AK residue 101 GLU Chi-restraints excluded: chain AK residue 115 THR Chi-restraints excluded: chain AK residue 117 THR Chi-restraints excluded: chain AK residue 119 TYR Chi-restraints excluded: chain AK residue 120 SER Chi-restraints excluded: chain AK residue 127 LYS Chi-restraints excluded: chain AK residue 188 VAL Chi-restraints excluded: chain Ad residue 63 THR Chi-restraints excluded: chain Ad residue 75 ASN Chi-restraints excluded: chain Ad residue 92 GLU Chi-restraints excluded: chain Ad residue 95 THR Chi-restraints excluded: chain Ad residue 117 VAL Chi-restraints excluded: chain BC residue 97 ASN Chi-restraints excluded: chain BC residue 100 VAL Chi-restraints excluded: chain BC residue 131 THR Chi-restraints excluded: chain BC residue 143 THR Chi-restraints excluded: chain BC residue 189 ASP Chi-restraints excluded: chain BC residue 199 ILE Chi-restraints excluded: chain BC residue 228 HIS Chi-restraints excluded: chain BC residue 229 THR Chi-restraints excluded: chain BC residue 257 VAL Chi-restraints excluded: chain BC residue 258 ASN Chi-restraints excluded: chain BC residue 259 SER Chi-restraints excluded: chain BD residue 43 GLU Chi-restraints excluded: chain BD residue 61 VAL Chi-restraints excluded: chain BD residue 63 THR Chi-restraints excluded: chain BD residue 85 VAL Chi-restraints excluded: chain BD residue 87 TRP Chi-restraints excluded: chain BD residue 95 THR Chi-restraints excluded: chain BD residue 115 VAL Chi-restraints excluded: chain BD residue 153 VAL Chi-restraints excluded: chain BH residue 288 VAL Chi-restraints excluded: chain BH residue 298 VAL Chi-restraints excluded: chain BH residue 318 LEU Chi-restraints excluded: chain BH residue 319 THR Chi-restraints excluded: chain BH residue 340 MET Chi-restraints excluded: chain BH residue 343 SER Chi-restraints excluded: chain BH residue 355 MET Chi-restraints excluded: chain BK residue 46 ASP Chi-restraints excluded: chain BK residue 58 THR Chi-restraints excluded: chain BK residue 76 ILE Chi-restraints excluded: chain BK residue 86 ASP Chi-restraints excluded: chain BK residue 88 SER Chi-restraints excluded: chain BK residue 117 THR Chi-restraints excluded: chain BK residue 119 TYR Chi-restraints excluded: chain BK residue 134 LEU Chi-restraints excluded: chain BK residue 156 THR Chi-restraints excluded: chain BK residue 163 LYS Chi-restraints excluded: chain BK residue 175 SER Chi-restraints excluded: chain BK residue 183 THR Chi-restraints excluded: chain Bd residue 51 SER Chi-restraints excluded: chain Bd residue 63 THR Chi-restraints excluded: chain Bd residue 75 ASN Chi-restraints excluded: chain Bd residue 82 ARG Chi-restraints excluded: chain Bd residue 92 GLU Chi-restraints excluded: chain Bd residue 117 VAL Chi-restraints excluded: chain Bd residue 118 LEU Chi-restraints excluded: chain Bd residue 127 SER Chi-restraints excluded: chain Bd residue 155 GLU Chi-restraints excluded: chain Bd residue 157 ARG Chi-restraints excluded: chain CC residue 127 ILE Chi-restraints excluded: chain CC residue 180 THR Chi-restraints excluded: chain CC residue 190 GLN Chi-restraints excluded: chain CC residue 228 HIS Chi-restraints excluded: chain CC residue 231 LEU Chi-restraints excluded: chain CC residue 234 THR Chi-restraints excluded: chain CC residue 255 LEU Chi-restraints excluded: chain CD residue 40 LYS Chi-restraints excluded: chain CD residue 61 VAL Chi-restraints excluded: chain CD residue 63 THR Chi-restraints excluded: chain CD residue 69 ASN Chi-restraints excluded: chain CD residue 78 ASN Chi-restraints excluded: chain CD residue 84 SER Chi-restraints excluded: chain CD residue 85 VAL Chi-restraints excluded: chain CD residue 88 SER Chi-restraints excluded: chain CD residue 95 THR Chi-restraints excluded: chain CD residue 100 LYS Chi-restraints excluded: chain CD residue 115 VAL Chi-restraints excluded: chain CD residue 117 VAL Chi-restraints excluded: chain CD residue 123 THR Chi-restraints excluded: chain CD residue 154 VAL Chi-restraints excluded: chain CH residue 284 VAL Chi-restraints excluded: chain CH residue 288 VAL Chi-restraints excluded: chain CH residue 297 VAL Chi-restraints excluded: chain CH residue 314 VAL Chi-restraints excluded: chain CH residue 316 THR Chi-restraints excluded: chain CH residue 317 ASN Chi-restraints excluded: chain CH residue 318 LEU Chi-restraints excluded: chain CH residue 319 THR Chi-restraints excluded: chain CH residue 353 LYS Chi-restraints excluded: chain CH residue 355 MET Chi-restraints excluded: chain CH residue 359 VAL Chi-restraints excluded: chain CK residue 41 LEU Chi-restraints excluded: chain CK residue 43 CYS Chi-restraints excluded: chain CK residue 46 ASP Chi-restraints excluded: chain CK residue 86 ASP Chi-restraints excluded: chain CK residue 117 THR Chi-restraints excluded: chain CK residue 122 LYS Chi-restraints excluded: chain CK residue 166 THR Chi-restraints excluded: chain CK residue 183 THR Chi-restraints excluded: chain CK residue 188 VAL Chi-restraints excluded: chain Cd residue 34 SER Chi-restraints excluded: chain Cd residue 58 VAL Chi-restraints excluded: chain Cd residue 63 THR Chi-restraints excluded: chain Cd residue 85 VAL Chi-restraints excluded: chain Cd residue 92 GLU Chi-restraints excluded: chain Cd residue 128 LEU Chi-restraints excluded: chain Cd residue 153 VAL Chi-restraints excluded: chain DC residue 140 PHE Chi-restraints excluded: chain DC residue 143 THR Chi-restraints excluded: chain DC residue 173 LYS Chi-restraints excluded: chain DC residue 180 THR Chi-restraints excluded: chain DC residue 231 LEU Chi-restraints excluded: chain DC residue 239 GLU Chi-restraints excluded: chain DC residue 258 ASN Chi-restraints excluded: chain DD residue 30 ILE Chi-restraints excluded: chain DD residue 31 ASN Chi-restraints excluded: chain DD residue 62 ILE Chi-restraints excluded: chain DD residue 63 THR Chi-restraints excluded: chain DD residue 70 THR Chi-restraints excluded: chain DD residue 71 LEU Chi-restraints excluded: chain DD residue 85 VAL Chi-restraints excluded: chain DD residue 95 THR Chi-restraints excluded: chain DD residue 108 VAL Chi-restraints excluded: chain DD residue 115 VAL Chi-restraints excluded: chain DD residue 120 SER Chi-restraints excluded: chain DD residue 135 ILE Chi-restraints excluded: chain DD residue 146 HIS Chi-restraints excluded: chain DD residue 154 VAL Chi-restraints excluded: chain DH residue 286 GLU Chi-restraints excluded: chain DH residue 288 VAL Chi-restraints excluded: chain DH residue 307 LEU Chi-restraints excluded: chain DH residue 317 ASN Chi-restraints excluded: chain DH residue 318 LEU Chi-restraints excluded: chain DH residue 335 THR Chi-restraints excluded: chain DH residue 340 MET Chi-restraints excluded: chain DH residue 355 MET Chi-restraints excluded: chain DH residue 359 VAL Chi-restraints excluded: chain DK residue 46 ASP Chi-restraints excluded: chain DK residue 60 LEU Chi-restraints excluded: chain DK residue 92 ASN Chi-restraints excluded: chain DK residue 111 LYS Chi-restraints excluded: chain DK residue 115 THR Chi-restraints excluded: chain DK residue 120 SER Chi-restraints excluded: chain DK residue 161 SER Chi-restraints excluded: chain DK residue 167 SER Chi-restraints excluded: chain DK residue 175 SER Chi-restraints excluded: chain DK residue 183 THR Chi-restraints excluded: chain DK residue 188 VAL Chi-restraints excluded: chain Dd residue 53 LEU Chi-restraints excluded: chain Dd residue 88 SER Chi-restraints excluded: chain Dd residue 94 LEU Chi-restraints excluded: chain Dd residue 117 VAL Chi-restraints excluded: chain Dd residue 121 ILE Chi-restraints excluded: chain Dd residue 131 ILE Chi-restraints excluded: chain EC residue 72 LEU Chi-restraints excluded: chain EC residue 97 ASN Chi-restraints excluded: chain EC residue 105 ILE Chi-restraints excluded: chain EC residue 139 HIS Chi-restraints excluded: chain EC residue 151 LEU Chi-restraints excluded: chain EC residue 178 ILE Chi-restraints excluded: chain EC residue 189 ASP Chi-restraints excluded: chain EC residue 209 MET Chi-restraints excluded: chain EC residue 231 LEU Chi-restraints excluded: chain EC residue 238 SER Chi-restraints excluded: chain EC residue 258 ASN Chi-restraints excluded: chain ED residue 31 ASN Chi-restraints excluded: chain ED residue 36 ASP Chi-restraints excluded: chain ED residue 61 VAL Chi-restraints excluded: chain ED residue 63 THR Chi-restraints excluded: chain ED residue 66 SER Chi-restraints excluded: chain ED residue 71 LEU Chi-restraints excluded: chain ED residue 94 LEU Chi-restraints excluded: chain ED residue 95 THR Chi-restraints excluded: chain ED residue 108 VAL Chi-restraints excluded: chain ED residue 121 ILE Chi-restraints excluded: chain ED residue 123 THR Chi-restraints excluded: chain ED residue 124 LYS Chi-restraints excluded: chain ED residue 153 VAL Chi-restraints excluded: chain EH residue 297 VAL Chi-restraints excluded: chain EH residue 307 LEU Chi-restraints excluded: chain EH residue 314 VAL Chi-restraints excluded: chain EH residue 343 SER Chi-restraints excluded: chain EK residue 46 ASP Chi-restraints excluded: chain EK residue 56 MET Chi-restraints excluded: chain EK residue 70 VAL Chi-restraints excluded: chain EK residue 86 ASP Chi-restraints excluded: chain EK residue 183 THR Chi-restraints excluded: chain EK residue 188 VAL Chi-restraints excluded: chain Ed residue 38 THR Chi-restraints excluded: chain Ed residue 40 LYS Chi-restraints excluded: chain Ed residue 72 THR Chi-restraints excluded: chain Ed residue 75 ASN Chi-restraints excluded: chain Ed residue 92 GLU Chi-restraints excluded: chain Ed residue 153 VAL Chi-restraints excluded: chain Ed residue 161 ILE Chi-restraints excluded: chain FC residue 64 LEU Chi-restraints excluded: chain FC residue 97 ASN Chi-restraints excluded: chain FC residue 134 VAL Chi-restraints excluded: chain FC residue 173 LYS Chi-restraints excluded: chain FC residue 178 ILE Chi-restraints excluded: chain FC residue 180 THR Chi-restraints excluded: chain FC residue 189 ASP Chi-restraints excluded: chain FC residue 211 LEU Chi-restraints excluded: chain FC residue 231 LEU Chi-restraints excluded: chain FC residue 233 VAL Chi-restraints excluded: chain FC residue 241 HIS Chi-restraints excluded: chain FD residue 31 ASN Chi-restraints excluded: chain FD residue 54 GLU Chi-restraints excluded: chain FD residue 58 VAL Chi-restraints excluded: chain FD residue 63 THR Chi-restraints excluded: chain FD residue 69 ASN Chi-restraints excluded: chain FD residue 86 ASP Chi-restraints excluded: chain FD residue 97 ARG Chi-restraints excluded: chain FD residue 108 VAL Chi-restraints excluded: chain FD residue 115 VAL Chi-restraints excluded: chain FD residue 127 SER Chi-restraints excluded: chain FD residue 138 GLN Chi-restraints excluded: chain FD residue 154 VAL Chi-restraints excluded: chain FH residue 293 SER Chi-restraints excluded: chain FH residue 309 ASN Chi-restraints excluded: chain FH residue 317 ASN Chi-restraints excluded: chain FH residue 321 LEU Chi-restraints excluded: chain FH residue 328 SER Chi-restraints excluded: chain FH residue 340 MET Chi-restraints excluded: chain FK residue 43 CYS Chi-restraints excluded: chain FK residue 46 ASP Chi-restraints excluded: chain FK residue 49 CYS Chi-restraints excluded: chain FK residue 70 VAL Chi-restraints excluded: chain FK residue 86 ASP Chi-restraints excluded: chain FK residue 91 LEU Chi-restraints excluded: chain FK residue 115 THR Chi-restraints excluded: chain FK residue 119 TYR Chi-restraints excluded: chain FK residue 141 SER Chi-restraints excluded: chain FK residue 161 SER Chi-restraints excluded: chain FK residue 175 SER Chi-restraints excluded: chain FK residue 180 VAL Chi-restraints excluded: chain FK residue 181 GLU Chi-restraints excluded: chain FK residue 188 VAL Chi-restraints excluded: chain Fd residue 38 THR Chi-restraints excluded: chain Fd residue 58 VAL Chi-restraints excluded: chain Fd residue 63 THR Chi-restraints excluded: chain Fd residue 109 LEU Chi-restraints excluded: chain Fd residue 123 THR Chi-restraints excluded: chain GC residue 64 LEU Chi-restraints excluded: chain GC residue 97 ASN Chi-restraints excluded: chain GC residue 99 LEU Chi-restraints excluded: chain GC residue 109 VAL Chi-restraints excluded: chain GC residue 116 THR Chi-restraints excluded: chain GC residue 131 THR Chi-restraints excluded: chain GC residue 134 VAL Chi-restraints excluded: chain GC residue 136 LYS Chi-restraints excluded: chain GC residue 146 THR Chi-restraints excluded: chain GC residue 173 LYS Chi-restraints excluded: chain GC residue 178 ILE Chi-restraints excluded: chain GC residue 189 ASP Chi-restraints excluded: chain GC residue 231 LEU Chi-restraints excluded: chain GC residue 234 THR Chi-restraints excluded: chain GC residue 239 GLU Chi-restraints excluded: chain GC residue 259 SER Chi-restraints excluded: chain GD residue 53 LEU Chi-restraints excluded: chain GD residue 61 VAL Chi-restraints excluded: chain GD residue 63 THR Chi-restraints excluded: chain GD residue 86 ASP Chi-restraints excluded: chain GD residue 95 THR Chi-restraints excluded: chain GD residue 117 VAL Chi-restraints excluded: chain GD residue 126 GLU Chi-restraints excluded: chain GD residue 153 VAL Chi-restraints excluded: chain GD residue 154 VAL Chi-restraints excluded: chain GH residue 297 VAL Chi-restraints excluded: chain GH residue 328 SER Chi-restraints excluded: chain GH residue 345 VAL Chi-restraints excluded: chain GH residue 354 VAL Chi-restraints excluded: chain GK residue 46 ASP Chi-restraints excluded: chain GK residue 53 ILE Chi-restraints excluded: chain GK residue 55 LYS Chi-restraints excluded: chain GK residue 75 LEU Chi-restraints excluded: chain GK residue 92 ASN Chi-restraints excluded: chain GK residue 99 LEU Chi-restraints excluded: chain GK residue 116 VAL Chi-restraints excluded: chain GK residue 117 THR Chi-restraints excluded: chain GK residue 119 TYR Chi-restraints excluded: chain GK residue 163 LYS Chi-restraints excluded: chain GK residue 183 THR Chi-restraints excluded: chain Gd residue 75 ASN Chi-restraints excluded: chain Gd residue 82 ARG Chi-restraints excluded: chain Gd residue 85 VAL Chi-restraints excluded: chain Gd residue 94 LEU Chi-restraints excluded: chain Gd residue 117 VAL Chi-restraints excluded: chain Gd residue 121 ILE Chi-restraints excluded: chain Gd residue 161 ILE Chi-restraints excluded: chain HC residue 117 LEU Chi-restraints excluded: chain HC residue 126 ARG Chi-restraints excluded: chain HC residue 153 MET Chi-restraints excluded: chain HC residue 188 ILE Chi-restraints excluded: chain HC residue 189 ASP Chi-restraints excluded: chain HC residue 211 LEU Chi-restraints excluded: chain HC residue 240 ILE Chi-restraints excluded: chain HC residue 257 VAL Chi-restraints excluded: chain HC residue 258 ASN Chi-restraints excluded: chain HC residue 266 VAL Chi-restraints excluded: chain HD residue 30 ILE Chi-restraints excluded: chain HD residue 54 GLU Chi-restraints excluded: chain HD residue 61 VAL Chi-restraints excluded: chain HD residue 63 THR Chi-restraints excluded: chain HD residue 69 ASN Chi-restraints excluded: chain HD residue 70 THR Chi-restraints excluded: chain HD residue 85 VAL Chi-restraints excluded: chain HD residue 86 ASP Chi-restraints excluded: chain HD residue 95 THR Chi-restraints excluded: chain HD residue 115 VAL Chi-restraints excluded: chain HD residue 130 GLU Chi-restraints excluded: chain HD residue 146 HIS Chi-restraints excluded: chain HH residue 299 SER Chi-restraints excluded: chain HH residue 317 ASN Chi-restraints excluded: chain HH residue 328 SER Chi-restraints excluded: chain HH residue 353 LYS Chi-restraints excluded: chain HH residue 359 VAL Chi-restraints excluded: chain HK residue 46 ASP Chi-restraints excluded: chain HK residue 55 LYS Chi-restraints excluded: chain HK residue 58 THR Chi-restraints excluded: chain HK residue 67 VAL Chi-restraints excluded: chain HK residue 91 LEU Chi-restraints excluded: chain HK residue 95 SER Chi-restraints excluded: chain HK residue 116 VAL Chi-restraints excluded: chain HK residue 119 TYR Chi-restraints excluded: chain HK residue 126 VAL Chi-restraints excluded: chain HK residue 168 TYR Chi-restraints excluded: chain HK residue 183 THR Chi-restraints excluded: chain Hd residue 60 LYS Chi-restraints excluded: chain Hd residue 85 VAL Chi-restraints excluded: chain Hd residue 91 ILE Chi-restraints excluded: chain Hd residue 117 VAL Chi-restraints excluded: chain Hd residue 123 THR Chi-restraints excluded: chain Hd residue 144 SER Chi-restraints excluded: chain Hd residue 153 VAL Chi-restraints excluded: chain Hd residue 161 ILE Chi-restraints excluded: chain IC residue 136 LYS Chi-restraints excluded: chain IC residue 149 GLN Chi-restraints excluded: chain IC residue 153 MET Chi-restraints excluded: chain IC residue 226 VAL Chi-restraints excluded: chain IC residue 231 LEU Chi-restraints excluded: chain IC residue 258 ASN Chi-restraints excluded: chain ID residue 30 ILE Chi-restraints excluded: chain ID residue 43 GLU Chi-restraints excluded: chain ID residue 61 VAL Chi-restraints excluded: chain ID residue 63 THR Chi-restraints excluded: chain ID residue 69 ASN Chi-restraints excluded: chain ID residue 70 THR Chi-restraints excluded: chain ID residue 78 ASN Chi-restraints excluded: chain ID residue 108 VAL Chi-restraints excluded: chain ID residue 115 VAL Chi-restraints excluded: chain ID residue 146 HIS Chi-restraints excluded: chain ID residue 154 VAL Chi-restraints excluded: chain IH residue 281 LEU Chi-restraints excluded: chain IH residue 288 VAL Chi-restraints excluded: chain IH residue 297 VAL Chi-restraints excluded: chain IH residue 311 LYS Chi-restraints excluded: chain IH residue 316 THR Chi-restraints excluded: chain IH residue 339 GLU Chi-restraints excluded: chain IH residue 340 MET Chi-restraints excluded: chain IH residue 359 VAL Chi-restraints excluded: chain IK residue 46 ASP Chi-restraints excluded: chain IK residue 70 VAL Chi-restraints excluded: chain IK residue 76 ILE Chi-restraints excluded: chain IK residue 117 THR Chi-restraints excluded: chain IK residue 119 TYR Chi-restraints excluded: chain IK residue 124 VAL Chi-restraints excluded: chain IK residue 125 SER Chi-restraints excluded: chain IK residue 141 SER Chi-restraints excluded: chain IK residue 153 ILE Chi-restraints excluded: chain IK residue 159 LEU Chi-restraints excluded: chain IK residue 183 THR Chi-restraints excluded: chain Id residue 38 THR Chi-restraints excluded: chain Id residue 51 SER Chi-restraints excluded: chain Id residue 63 THR Chi-restraints excluded: chain Id residue 82 ARG Chi-restraints excluded: chain Id residue 86 ASP Chi-restraints excluded: chain Id residue 138 GLN Chi-restraints excluded: chain Id residue 153 VAL Chi-restraints excluded: chain JC residue 62 THR Chi-restraints excluded: chain JC residue 127 ILE Chi-restraints excluded: chain JC residue 146 THR Chi-restraints excluded: chain JC residue 156 VAL Chi-restraints excluded: chain JC residue 173 LYS Chi-restraints excluded: chain JC residue 175 ILE Chi-restraints excluded: chain JC residue 181 GLU Chi-restraints excluded: chain JC residue 189 ASP Chi-restraints excluded: chain JC residue 190 GLN Chi-restraints excluded: chain JC residue 221 VAL Chi-restraints excluded: chain JC residue 228 HIS Chi-restraints excluded: chain JC residue 231 LEU Chi-restraints excluded: chain JD residue 39 ILE Chi-restraints excluded: chain JD residue 46 VAL Chi-restraints excluded: chain JD residue 63 THR Chi-restraints excluded: chain JD residue 69 ASN Chi-restraints excluded: chain JD residue 70 THR Chi-restraints excluded: chain JD residue 71 LEU Chi-restraints excluded: chain JD residue 86 ASP Chi-restraints excluded: chain JD residue 100 LYS Chi-restraints excluded: chain JD residue 108 VAL Chi-restraints excluded: chain JD residue 115 VAL Chi-restraints excluded: chain JD residue 123 THR Chi-restraints excluded: chain JD residue 153 VAL Chi-restraints excluded: chain JH residue 288 VAL Chi-restraints excluded: chain JH residue 297 VAL Chi-restraints excluded: chain JH residue 309 ASN Chi-restraints excluded: chain JH residue 314 VAL Chi-restraints excluded: chain JH residue 317 ASN Chi-restraints excluded: chain JH residue 318 LEU Chi-restraints excluded: chain JH residue 343 SER Chi-restraints excluded: chain JH residue 345 VAL Chi-restraints excluded: chain JH residue 349 SER Chi-restraints excluded: chain JH residue 359 VAL Chi-restraints excluded: chain JK residue 46 ASP Chi-restraints excluded: chain JK residue 90 ARG Chi-restraints excluded: chain JK residue 92 ASN Chi-restraints excluded: chain JK residue 98 LEU Chi-restraints excluded: chain JK residue 111 LYS Chi-restraints excluded: chain JK residue 117 THR Chi-restraints excluded: chain JK residue 119 TYR Chi-restraints excluded: chain JK residue 181 GLU Chi-restraints excluded: chain JK residue 183 THR Chi-restraints excluded: chain Jd residue 53 LEU Chi-restraints excluded: chain Jd residue 73 ILE Chi-restraints excluded: chain Jd residue 91 ILE Chi-restraints excluded: chain Jd residue 95 THR Chi-restraints excluded: chain Jd residue 112 SER Chi-restraints excluded: chain Jd residue 117 VAL Chi-restraints excluded: chain Jd residue 154 VAL Chi-restraints excluded: chain Jd residue 161 ILE Chi-restraints excluded: chain KC residue 65 SER Chi-restraints excluded: chain KC residue 139 HIS Chi-restraints excluded: chain KC residue 143 THR Chi-restraints excluded: chain KC residue 175 ILE Chi-restraints excluded: chain KC residue 190 GLN Chi-restraints excluded: chain KC residue 239 GLU Chi-restraints excluded: chain KC residue 246 VAL Chi-restraints excluded: chain KC residue 256 ASN Chi-restraints excluded: chain KC residue 258 ASN Chi-restraints excluded: chain KC residue 266 VAL Chi-restraints excluded: chain KD residue 36 ASP Chi-restraints excluded: chain KD residue 46 VAL Chi-restraints excluded: chain KD residue 63 THR Chi-restraints excluded: chain KD residue 69 ASN Chi-restraints excluded: chain KD residue 71 LEU Chi-restraints excluded: chain KD residue 85 VAL Chi-restraints excluded: chain KD residue 115 VAL Chi-restraints excluded: chain KD residue 119 ILE Chi-restraints excluded: chain KD residue 136 ASP Chi-restraints excluded: chain KD residue 153 VAL Chi-restraints excluded: chain KD residue 154 VAL Chi-restraints excluded: chain KD residue 156 LEU Chi-restraints excluded: chain KH residue 314 VAL Chi-restraints excluded: chain KH residue 317 ASN Chi-restraints excluded: chain KH residue 319 THR Chi-restraints excluded: chain KH residue 340 MET Chi-restraints excluded: chain KH residue 345 VAL Chi-restraints excluded: chain KH residue 349 SER Chi-restraints excluded: chain KK residue 41 LEU Chi-restraints excluded: chain KK residue 46 ASP Chi-restraints excluded: chain KK residue 86 ASP Chi-restraints excluded: chain KK residue 117 THR Chi-restraints excluded: chain KK residue 151 SER Chi-restraints excluded: chain KK residue 182 ILE Chi-restraints excluded: chain KK residue 183 THR Chi-restraints excluded: chain Kd residue 75 ASN Chi-restraints excluded: chain Kd residue 85 VAL Chi-restraints excluded: chain Kd residue 138 GLN Chi-restraints excluded: chain Kd residue 155 GLU Chi-restraints excluded: chain Kd residue 156 LEU Chi-restraints excluded: chain Kd residue 161 ILE Chi-restraints excluded: chain LC residue 62 THR Chi-restraints excluded: chain LC residue 64 LEU Chi-restraints excluded: chain LC residue 97 ASN Chi-restraints excluded: chain LC residue 146 THR Chi-restraints excluded: chain LC residue 173 LYS Chi-restraints excluded: chain LC residue 180 THR Chi-restraints excluded: chain LC residue 231 LEU Chi-restraints excluded: chain LC residue 257 VAL Chi-restraints excluded: chain LD residue 30 ILE Chi-restraints excluded: chain LD residue 61 VAL Chi-restraints excluded: chain LD residue 62 ILE Chi-restraints excluded: chain LD residue 63 THR Chi-restraints excluded: chain LD residue 71 LEU Chi-restraints excluded: chain LD residue 85 VAL Chi-restraints excluded: chain LD residue 108 VAL Chi-restraints excluded: chain LD residue 109 LEU Chi-restraints excluded: chain LD residue 115 VAL Chi-restraints excluded: chain LD residue 123 THR Chi-restraints excluded: chain LD residue 124 LYS Chi-restraints excluded: chain LD residue 126 GLU Chi-restraints excluded: chain LD residue 146 HIS Chi-restraints excluded: chain LD residue 154 VAL Chi-restraints excluded: chain LH residue 286 GLU Chi-restraints excluded: chain LH residue 288 VAL Chi-restraints excluded: chain LH residue 293 SER Chi-restraints excluded: chain LH residue 317 ASN Chi-restraints excluded: chain LH residue 322 SER Chi-restraints excluded: chain LH residue 340 MET Chi-restraints excluded: chain LH residue 342 LYS Chi-restraints excluded: chain LK residue 46 ASP Chi-restraints excluded: chain LK residue 67 VAL Chi-restraints excluded: chain LK residue 70 VAL Chi-restraints excluded: chain LK residue 76 ILE Chi-restraints excluded: chain LK residue 86 ASP Chi-restraints excluded: chain LK residue 151 SER Chi-restraints excluded: chain LK residue 159 LEU Chi-restraints excluded: chain LK residue 183 THR Chi-restraints excluded: chain LK residue 188 VAL Chi-restraints excluded: chain Ld residue 63 THR Chi-restraints excluded: chain Ld residue 75 ASN Chi-restraints excluded: chain Ld residue 127 SER Chi-restraints excluded: chain Ld residue 154 VAL Chi-restraints excluded: chain MC residue 99 LEU Chi-restraints excluded: chain MC residue 134 VAL Chi-restraints excluded: chain MC residue 153 MET Chi-restraints excluded: chain MC residue 177 CYS Chi-restraints excluded: chain MC residue 209 MET Chi-restraints excluded: chain MC residue 228 HIS Chi-restraints excluded: chain MC residue 229 THR Chi-restraints excluded: chain MC residue 231 LEU Chi-restraints excluded: chain MC residue 246 VAL Chi-restraints excluded: chain MC residue 258 ASN Chi-restraints excluded: chain MD residue 30 ILE Chi-restraints excluded: chain MD residue 63 THR Chi-restraints excluded: chain MD residue 67 LYS Chi-restraints excluded: chain MD residue 69 ASN Chi-restraints excluded: chain MD residue 85 VAL Chi-restraints excluded: chain MD residue 95 THR Chi-restraints excluded: chain MD residue 108 VAL Chi-restraints excluded: chain MD residue 115 VAL Chi-restraints excluded: chain MD residue 117 VAL Chi-restraints excluded: chain MD residue 123 THR Chi-restraints excluded: chain MD residue 146 HIS Chi-restraints excluded: chain MD residue 150 ASN Chi-restraints excluded: chain MH residue 288 VAL Chi-restraints excluded: chain MH residue 293 SER Chi-restraints excluded: chain MH residue 307 LEU Chi-restraints excluded: chain MH residue 317 ASN Chi-restraints excluded: chain MH residue 318 LEU Chi-restraints excluded: chain MH residue 328 SER Chi-restraints excluded: chain MH residue 336 HIS Chi-restraints excluded: chain MH residue 346 LEU Chi-restraints excluded: chain MK residue 46 ASP Chi-restraints excluded: chain MK residue 50 ASP Chi-restraints excluded: chain MK residue 92 ASN Chi-restraints excluded: chain MK residue 95 SER Chi-restraints excluded: chain MK residue 119 TYR Chi-restraints excluded: chain MK residue 120 SER Chi-restraints excluded: chain MK residue 183 THR Chi-restraints excluded: chain MK residue 188 VAL Chi-restraints excluded: chain Md residue 38 THR Chi-restraints excluded: chain Md residue 53 LEU Chi-restraints excluded: chain Md residue 75 ASN Chi-restraints excluded: chain Md residue 82 ARG Chi-restraints excluded: chain Md residue 126 GLU Chi-restraints excluded: chain Md residue 157 ARG Chi-restraints excluded: chain N residue 130 ASP Chi-restraints excluded: chain N residue 162 THR Chi-restraints excluded: chain N residue 172 VAL Chi-restraints excluded: chain N residue 203 LEU Chi-restraints excluded: chain O residue 125 LEU Chi-restraints excluded: chain O residue 143 ILE Chi-restraints excluded: chain O residue 154 LEU Chi-restraints excluded: chain O residue 155 LEU Chi-restraints excluded: chain O residue 172 VAL Chi-restraints excluded: chain O residue 174 SER Chi-restraints excluded: chain O residue 216 ASP Chi-restraints excluded: chain P residue 134 MET Chi-restraints excluded: chain P residue 140 LEU Chi-restraints excluded: chain P residue 165 VAL Chi-restraints excluded: chain P residue 211 LYS Chi-restraints excluded: chain Q residue 129 THR Chi-restraints excluded: chain Q residue 143 ILE Chi-restraints excluded: chain Q residue 162 THR Chi-restraints excluded: chain Q residue 172 VAL Chi-restraints excluded: chain Q residue 211 LYS Chi-restraints excluded: chain R residue 122 THR Chi-restraints excluded: chain R residue 124 THR Chi-restraints excluded: chain R residue 130 ASP Chi-restraints excluded: chain R residue 134 MET Chi-restraints excluded: chain R residue 139 ARG Chi-restraints excluded: chain R residue 140 LEU Chi-restraints excluded: chain R residue 143 ILE Chi-restraints excluded: chain R residue 182 SER Chi-restraints excluded: chain S residue 162 THR Chi-restraints excluded: chain S residue 165 VAL Chi-restraints excluded: chain S residue 223 SER Chi-restraints excluded: chain T residue 101 SER Chi-restraints excluded: chain T residue 143 ILE Chi-restraints excluded: chain T residue 196 ASN Chi-restraints excluded: chain U residue 100 ASP Chi-restraints excluded: chain U residue 130 ASP Chi-restraints excluded: chain U residue 134 MET Chi-restraints excluded: chain U residue 140 LEU Chi-restraints excluded: chain U residue 143 ILE Chi-restraints excluded: chain U residue 169 THR Chi-restraints excluded: chain U residue 211 LYS Chi-restraints excluded: chain U residue 216 ASP Chi-restraints excluded: chain V residue 111 LYS Chi-restraints excluded: chain V residue 143 ILE Chi-restraints excluded: chain V residue 155 LEU Chi-restraints excluded: chain V residue 162 THR Chi-restraints excluded: chain V residue 165 VAL Chi-restraints excluded: chain V residue 169 THR Chi-restraints excluded: chain V residue 174 SER Chi-restraints excluded: chain V residue 211 LYS Chi-restraints excluded: chain V residue 230 GLU Chi-restraints excluded: chain W residue 130 ASP Chi-restraints excluded: chain W residue 131 LYS Chi-restraints excluded: chain W residue 143 ILE Chi-restraints excluded: chain W residue 155 LEU Chi-restraints excluded: chain W residue 211 LYS Chi-restraints excluded: chain X residue 108 ASP Chi-restraints excluded: chain X residue 110 GLN Chi-restraints excluded: chain X residue 111 LYS Chi-restraints excluded: chain X residue 143 ILE Chi-restraints excluded: chain X residue 155 LEU Chi-restraints excluded: chain X residue 162 THR Chi-restraints excluded: chain X residue 225 GLN Chi-restraints excluded: chain X residue 230 GLU Chi-restraints excluded: chain Y residue 125 LEU Chi-restraints excluded: chain Y residue 126 ILE Chi-restraints excluded: chain Y residue 130 ASP Chi-restraints excluded: chain Y residue 155 LEU Chi-restraints excluded: chain Y residue 165 VAL Chi-restraints excluded: chain Y residue 226 ASN Chi-restraints excluded: chain Z residue 130 ASP Chi-restraints excluded: chain Z residue 139 ARG Chi-restraints excluded: chain Z residue 143 ILE Chi-restraints excluded: chain Z residue 162 THR Chi-restraints excluded: chain Z residue 165 VAL Chi-restraints excluded: chain Z residue 169 THR Chi-restraints excluded: chain Z residue 181 LEU Chi-restraints excluded: chain Z residue 203 LEU Chi-restraints excluded: chain Z residue 211 LYS Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1801 random chunks: chunk 1073 optimal weight: 0.6980 chunk 693 optimal weight: 20.0000 chunk 1036 optimal weight: 0.4980 chunk 522 optimal weight: 0.6980 chunk 341 optimal weight: 0.5980 chunk 336 optimal weight: 2.9990 chunk 1103 optimal weight: 7.9990 chunk 1182 optimal weight: 40.0000 chunk 858 optimal weight: 0.6980 chunk 161 optimal weight: 20.0000 chunk 1364 optimal weight: 0.9990 overall best weight: 0.6380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** AC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BC 139 HIS ** DC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** DC 190 GLN DD 69 ASN DD 146 HIS DK 72 GLN ** EC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ED 69 ASN ** EH 341 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** EH 356 GLN Ed 138 GLN FH 356 GLN GH 341 GLN HD 31 ASN HH 336 HIS ** IC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** IC 139 HIS IC 149 GLN Id 138 GLN KH 341 GLN Kd 138 GLN LD 69 ASN Md 32 ASN ** N 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 196 ASN ** S 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 226 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 115 GLN T 177 HIS U 110 GLN U 150 ASN ** V 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 112 GLN Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7295 moved from start: 0.3322 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.074 126538 Z= 0.184 Angle : 0.690 16.887 173154 Z= 0.340 Chirality : 0.040 0.345 21355 Planarity : 0.004 0.051 22853 Dihedral : 5.681 59.784 19865 Min Nonbonded Distance : 2.077 Molprobity Statistics. All-atom Clashscore : 15.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.37 % Favored : 94.63 % Rotamer: Outliers : 6.51 % Allowed : 31.55 % Favored : 61.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.04 (0.08), residues: 10816 helix: 1.21 (0.08), residues: 3822 sheet: -0.14 (0.11), residues: 2210 loop : -0.95 (0.09), residues: 4784 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRPKd 87 HIS 0.007 0.001 HISAH 336 PHE 0.026 0.001 PHEJK 155 TYR 0.031 0.002 TYRKK 123 ARG 0.008 0.000 ARGAC 182 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21632 Ramachandran restraints generated. 10816 Oldfield, 0 Emsley, 10816 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21632 Ramachandran restraints generated. 10816 Oldfield, 0 Emsley, 10816 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3499 residues out of total 9399 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 612 poor density : 2887 time to evaluate : 8.696 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: AC 61 GLU cc_start: 0.8269 (OUTLIER) cc_final: 0.7885 (mp0) REVERT: AC 77 LYS cc_start: 0.9436 (tttt) cc_final: 0.8877 (tttp) REVERT: AC 81 GLU cc_start: 0.8940 (mt-10) cc_final: 0.8577 (mm-30) REVERT: AC 112 GLU cc_start: 0.8527 (tt0) cc_final: 0.8106 (tt0) REVERT: AC 123 GLN cc_start: 0.8915 (mm-40) cc_final: 0.8496 (mm-40) REVERT: AC 149 GLN cc_start: 0.8392 (mt0) cc_final: 0.8179 (mp10) REVERT: AC 157 LYS cc_start: 0.8045 (tptt) cc_final: 0.7766 (tppt) REVERT: AC 185 LYS cc_start: 0.9290 (mtmm) cc_final: 0.8806 (mttp) REVERT: AC 190 GLN cc_start: 0.9017 (OUTLIER) cc_final: 0.8659 (tm-30) REVERT: AC 204 GLU cc_start: 0.9133 (tt0) cc_final: 0.8809 (tt0) REVERT: AC 239 GLU cc_start: 0.9194 (tt0) cc_final: 0.8720 (mt-10) REVERT: AC 254 GLU cc_start: 0.8925 (pt0) cc_final: 0.8586 (pm20) REVERT: AC 256 ASN cc_start: 0.9438 (OUTLIER) cc_final: 0.8569 (p0) REVERT: AC 258 ASN cc_start: 0.9198 (m-40) cc_final: 0.8169 (p0) REVERT: AD 54 GLU cc_start: 0.8848 (mt-10) cc_final: 0.8386 (mp0) REVERT: AD 57 LYS cc_start: 0.8973 (mttt) cc_final: 0.8608 (mtmt) REVERT: AD 59 GLU cc_start: 0.7160 (pm20) cc_final: 0.6900 (pm20) REVERT: AD 100 LYS cc_start: 0.9405 (mtpp) cc_final: 0.8910 (mtmt) REVERT: AD 105 ARG cc_start: 0.8805 (ttm110) cc_final: 0.8383 (ttm110) REVERT: AD 109 LEU cc_start: 0.9042 (tp) cc_final: 0.8672 (tt) REVERT: AD 152 GLN cc_start: 0.9154 (mt0) cc_final: 0.8776 (pp30) REVERT: AH 278 ASN cc_start: 0.8305 (t0) cc_final: 0.7696 (t0) REVERT: AH 286 GLU cc_start: 0.8321 (pm20) cc_final: 0.8119 (pm20) REVERT: AH 329 MET cc_start: 0.8587 (mtt) cc_final: 0.8341 (mtt) REVERT: AH 342 LYS cc_start: 0.9493 (pttt) cc_final: 0.9094 (ptpt) REVERT: AK 50 ASP cc_start: 0.8864 (m-30) cc_final: 0.8302 (p0) REVERT: AK 53 ILE cc_start: 0.9562 (mm) cc_final: 0.9335 (mm) REVERT: AK 55 LYS cc_start: 0.9119 (ttmm) cc_final: 0.8698 (tttp) REVERT: AK 59 ASP cc_start: 0.8886 (m-30) cc_final: 0.8537 (m-30) REVERT: AK 66 LYS cc_start: 0.8869 (ttmm) cc_final: 0.8602 (ttmm) REVERT: AK 100 ASN cc_start: 0.8345 (m-40) cc_final: 0.7938 (m-40) REVERT: AK 101 GLU cc_start: 0.8446 (pt0) cc_final: 0.8157 (pm20) REVERT: AK 107 LYS cc_start: 0.9001 (mttp) cc_final: 0.8793 (mmtm) REVERT: AK 122 LYS cc_start: 0.9390 (mttp) cc_final: 0.8589 (tptp) REVERT: AK 168 TYR cc_start: 0.8362 (t80) cc_final: 0.7946 (t80) REVERT: Ad 79 LEU cc_start: 0.9638 (tp) cc_final: 0.9427 (tp) REVERT: Ad 93 GLU cc_start: 0.8964 (mm-30) cc_final: 0.8405 (tp30) REVERT: Ad 105 ARG cc_start: 0.8581 (ttp80) cc_final: 0.8328 (ttp80) REVERT: Ad 126 GLU cc_start: 0.7537 (mp0) cc_final: 0.7329 (mp0) REVERT: Ad 130 GLU cc_start: 0.9115 (pm20) cc_final: 0.8587 (pm20) REVERT: BC 77 LYS cc_start: 0.9405 (tttt) cc_final: 0.8511 (tttp) REVERT: BC 81 GLU cc_start: 0.8671 (mt-10) cc_final: 0.8158 (mp0) REVERT: BC 85 LYS cc_start: 0.9343 (ttpp) cc_final: 0.9005 (ttpp) REVERT: BC 86 GLN cc_start: 0.9002 (mm-40) cc_final: 0.8519 (mm-40) REVERT: BC 155 TYR cc_start: 0.8947 (t80) cc_final: 0.8676 (t80) REVERT: BC 182 ARG cc_start: 0.8948 (ttm110) cc_final: 0.8165 (ttm110) REVERT: BC 190 GLN cc_start: 0.9230 (tt0) cc_final: 0.8813 (tp40) REVERT: BC 199 ILE cc_start: 0.9406 (OUTLIER) cc_final: 0.9187 (mt) REVERT: BC 203 LYS cc_start: 0.9369 (ttpp) cc_final: 0.8863 (ttmm) REVERT: BC 228 HIS cc_start: 0.8356 (OUTLIER) cc_final: 0.7464 (p90) REVERT: BD 35 ASP cc_start: 0.8283 (t0) cc_final: 0.8004 (t70) REVERT: BD 43 GLU cc_start: 0.8911 (OUTLIER) cc_final: 0.8674 (mt-10) REVERT: BD 54 GLU cc_start: 0.8852 (mt-10) cc_final: 0.8236 (mp0) REVERT: BD 71 LEU cc_start: 0.9191 (tp) cc_final: 0.8892 (tt) REVERT: BD 79 LEU cc_start: 0.9383 (mt) cc_final: 0.8957 (mt) REVERT: BD 80 GLN cc_start: 0.9503 (mm110) cc_final: 0.9028 (mp10) REVERT: BD 87 TRP cc_start: 0.8675 (OUTLIER) cc_final: 0.7807 (t-100) REVERT: BD 97 ARG cc_start: 0.8869 (mmm160) cc_final: 0.8579 (mmm-85) REVERT: BD 103 HIS cc_start: 0.9024 (m-70) cc_final: 0.8668 (m90) REVERT: BD 126 GLU cc_start: 0.8396 (tp30) cc_final: 0.8108 (tp30) REVERT: BD 128 LEU cc_start: 0.9266 (pt) cc_final: 0.9045 (pt) REVERT: BH 278 ASN cc_start: 0.8285 (t0) cc_final: 0.7772 (t0) REVERT: BH 280 LEU cc_start: 0.9304 (tp) cc_final: 0.9051 (tp) REVERT: BH 281 LEU cc_start: 0.9340 (mt) cc_final: 0.9103 (mt) REVERT: BH 312 MET cc_start: 0.8706 (ptp) cc_final: 0.8362 (ptp) REVERT: BH 339 GLU cc_start: 0.8206 (tt0) cc_final: 0.7514 (tt0) REVERT: BH 360 GLU cc_start: 0.8335 (mp0) cc_final: 0.7575 (mp0) REVERT: BK 122 LYS cc_start: 0.9200 (mttp) cc_final: 0.8683 (tptp) REVERT: BK 181 GLU cc_start: 0.8523 (pm20) cc_final: 0.7614 (pm20) REVERT: Bd 52 MET cc_start: 0.9012 (tpp) cc_final: 0.8490 (tpt) REVERT: Bd 59 GLU cc_start: 0.9105 (mt-10) cc_final: 0.8587 (mt-10) REVERT: Bd 63 THR cc_start: 0.8917 (OUTLIER) cc_final: 0.8611 (p) REVERT: Bd 82 ARG cc_start: 0.8468 (OUTLIER) cc_final: 0.7919 (mtp85) REVERT: Bd 93 GLU cc_start: 0.8845 (tt0) cc_final: 0.8253 (tm-30) REVERT: Bd 114 SER cc_start: 0.8697 (m) cc_final: 0.8307 (t) REVERT: Bd 126 GLU cc_start: 0.8763 (tt0) cc_final: 0.8119 (tt0) REVERT: Bd 127 SER cc_start: 0.9171 (OUTLIER) cc_final: 0.8748 (p) REVERT: Bd 134 ASP cc_start: 0.8893 (p0) cc_final: 0.8412 (p0) REVERT: Bd 138 GLN cc_start: 0.9005 (tt0) cc_final: 0.8713 (tt0) REVERT: Bd 157 ARG cc_start: 0.9223 (OUTLIER) cc_final: 0.8872 (mtt90) REVERT: CC 77 LYS cc_start: 0.9235 (tttt) cc_final: 0.8839 (tttp) REVERT: CC 81 GLU cc_start: 0.8553 (mt-10) cc_final: 0.8042 (mt-10) REVERT: CC 85 LYS cc_start: 0.9706 (ttmt) cc_final: 0.9159 (mtmm) REVERT: CC 86 GLN cc_start: 0.9167 (mm-40) cc_final: 0.8163 (mm-40) REVERT: CC 95 ASP cc_start: 0.8865 (t0) cc_final: 0.8470 (t0) REVERT: CC 123 GLN cc_start: 0.9404 (mt0) cc_final: 0.9069 (mp10) REVERT: CC 136 LYS cc_start: 0.9275 (mtmm) cc_final: 0.8930 (mtmm) REVERT: CC 141 ILE cc_start: 0.9073 (tp) cc_final: 0.8661 (pt) REVERT: CC 157 LYS cc_start: 0.7665 (tptt) cc_final: 0.7464 (tptt) REVERT: CC 181 GLU cc_start: 0.8546 (tm-30) cc_final: 0.8067 (tm-30) REVERT: CC 182 ARG cc_start: 0.8572 (ttm110) cc_final: 0.8137 (ttm110) REVERT: CC 185 LYS cc_start: 0.8911 (mtmm) cc_final: 0.8191 (mtmm) REVERT: CC 203 LYS cc_start: 0.9261 (ttpp) cc_final: 0.9039 (mtpp) REVERT: CC 225 TYR cc_start: 0.7792 (t80) cc_final: 0.7474 (t80) REVERT: CD 27 LYS cc_start: 0.9121 (mmmm) cc_final: 0.8860 (mmtp) REVERT: CD 50 ASP cc_start: 0.8534 (p0) cc_final: 0.8311 (p0) REVERT: CD 54 GLU cc_start: 0.8554 (mt-10) cc_final: 0.7759 (mt-10) REVERT: CD 68 ASP cc_start: 0.9387 (p0) cc_final: 0.9089 (p0) REVERT: CD 105 ARG cc_start: 0.8971 (ttm110) cc_final: 0.8591 (tpp80) REVERT: CH 278 ASN cc_start: 0.8039 (t0) cc_final: 0.7020 (t0) REVERT: CH 279 ASP cc_start: 0.9170 (p0) cc_final: 0.8782 (p0) REVERT: CH 286 GLU cc_start: 0.8927 (mm-30) cc_final: 0.8477 (mt-10) REVERT: CH 297 VAL cc_start: 0.9435 (OUTLIER) cc_final: 0.9044 (m) REVERT: CH 311 LYS cc_start: 0.9501 (mmtm) cc_final: 0.9278 (mmmm) REVERT: CH 312 MET cc_start: 0.8676 (ptp) cc_final: 0.8428 (ptp) REVERT: CH 313 TYR cc_start: 0.9290 (m-80) cc_final: 0.8984 (m-80) REVERT: CH 329 MET cc_start: 0.7951 (mtt) cc_final: 0.7548 (mtt) REVERT: CH 339 GLU cc_start: 0.8608 (tt0) cc_final: 0.8201 (tt0) REVERT: CH 360 GLU cc_start: 0.8267 (mp0) cc_final: 0.7980 (mp0) REVERT: CK 63 LYS cc_start: 0.9123 (mtpp) cc_final: 0.8818 (mtmm) REVERT: CK 66 LYS cc_start: 0.9047 (tptm) cc_final: 0.8598 (tppt) REVERT: CK 86 ASP cc_start: 0.8794 (p0) cc_final: 0.8468 (p0) REVERT: CK 96 TYR cc_start: 0.8817 (m-80) cc_final: 0.8446 (m-80) REVERT: CK 101 GLU cc_start: 0.8260 (pt0) cc_final: 0.7936 (pm20) REVERT: CK 107 LYS cc_start: 0.9522 (mtmt) cc_final: 0.9206 (mttp) REVERT: CK 108 GLN cc_start: 0.9326 (mm-40) cc_final: 0.9016 (mm-40) REVERT: CK 157 GLN cc_start: 0.8877 (pt0) cc_final: 0.8237 (pm20) REVERT: Cd 43 GLU cc_start: 0.8618 (pp20) cc_final: 0.8168 (pp20) REVERT: Cd 55 MET cc_start: 0.9324 (tmm) cc_final: 0.9052 (tmm) REVERT: Cd 59 GLU cc_start: 0.9042 (mt-10) cc_final: 0.8743 (mt-10) REVERT: Cd 130 GLU cc_start: 0.8779 (mm-30) cc_final: 0.8559 (mm-30) REVERT: Cd 152 GLN cc_start: 0.9080 (mp10) cc_final: 0.8470 (mm-40) REVERT: Cd 155 GLU cc_start: 0.7167 (pt0) cc_final: 0.6678 (pt0) REVERT: DC 81 GLU cc_start: 0.8998 (mt-10) cc_final: 0.8760 (mt-10) REVERT: DC 86 GLN cc_start: 0.9017 (mm-40) cc_final: 0.8097 (mm-40) REVERT: DC 136 LYS cc_start: 0.9154 (mtmt) cc_final: 0.8871 (mtmt) REVERT: DC 181 GLU cc_start: 0.8856 (tm-30) cc_final: 0.8214 (tm-30) REVERT: DC 182 ARG cc_start: 0.8408 (ttm110) cc_final: 0.7972 (ttm110) REVERT: DC 185 LYS cc_start: 0.8819 (ptpp) cc_final: 0.8217 (mtmm) REVERT: DC 190 GLN cc_start: 0.8589 (OUTLIER) cc_final: 0.8295 (tm-30) REVERT: DC 203 LYS cc_start: 0.9583 (ttpp) cc_final: 0.9240 (ttmm) REVERT: DC 214 LYS cc_start: 0.9275 (ttpt) cc_final: 0.8459 (ttmm) REVERT: DD 40 LYS cc_start: 0.8330 (tttt) cc_final: 0.7553 (tttm) REVERT: DD 43 GLU cc_start: 0.8460 (mt-10) cc_final: 0.6855 (mt-10) REVERT: DD 54 GLU cc_start: 0.8501 (mt-10) cc_final: 0.8086 (mp0) REVERT: DD 59 GLU cc_start: 0.7674 (mt-10) cc_final: 0.7199 (mp0) REVERT: DD 68 ASP cc_start: 0.8944 (p0) cc_final: 0.8542 (p0) REVERT: DD 124 LYS cc_start: 0.8684 (mmmt) cc_final: 0.8158 (mmmt) REVERT: DD 126 GLU cc_start: 0.8733 (tm-30) cc_final: 0.8242 (tm-30) REVERT: DD 134 ASP cc_start: 0.9159 (t0) cc_final: 0.8918 (t0) REVERT: DD 141 LYS cc_start: 0.9149 (mmmt) cc_final: 0.8927 (mmmt) REVERT: DD 152 GLN cc_start: 0.8853 (mp10) cc_final: 0.8603 (mm-40) REVERT: DH 278 ASN cc_start: 0.8660 (t0) cc_final: 0.7763 (t0) REVERT: DH 286 GLU cc_start: 0.8632 (OUTLIER) cc_final: 0.8019 (mt-10) REVERT: DH 311 LYS cc_start: 0.9245 (mttm) cc_final: 0.8939 (mttm) REVERT: DH 312 MET cc_start: 0.9086 (ptp) cc_final: 0.8807 (ptt) REVERT: DH 356 GLN cc_start: 0.9066 (mt0) cc_final: 0.8732 (mt0) REVERT: DK 62 LYS cc_start: 0.9577 (mttt) cc_final: 0.9081 (mtmt) REVERT: DK 101 GLU cc_start: 0.8914 (tm-30) cc_final: 0.8300 (tm-30) REVERT: DK 129 GLU cc_start: 0.8705 (tp30) cc_final: 0.8135 (tm-30) REVERT: DK 168 TYR cc_start: 0.8633 (t80) cc_final: 0.8280 (t80) REVERT: Dd 53 LEU cc_start: 0.9043 (mm) cc_final: 0.8811 (mm) REVERT: Dd 54 GLU cc_start: 0.8400 (pp20) cc_final: 0.7592 (pp20) REVERT: Dd 55 MET cc_start: 0.9252 (tmm) cc_final: 0.8373 (tmm) REVERT: Dd 59 GLU cc_start: 0.8861 (mt-10) cc_final: 0.8028 (mt-10) REVERT: Dd 114 SER cc_start: 0.9237 (p) cc_final: 0.8496 (m) REVERT: Dd 126 GLU cc_start: 0.8654 (mm-30) cc_final: 0.8279 (mm-30) REVERT: Dd 132 LEU cc_start: 0.9586 (mt) cc_final: 0.9356 (mm) REVERT: Dd 136 ASP cc_start: 0.8999 (t0) cc_final: 0.8686 (t0) REVERT: Dd 138 GLN cc_start: 0.9288 (tt0) cc_final: 0.8752 (tt0) REVERT: EC 65 SER cc_start: 0.8889 (m) cc_final: 0.8423 (p) REVERT: EC 129 ASP cc_start: 0.8558 (t70) cc_final: 0.8252 (t70) REVERT: EC 137 GLN cc_start: 0.8523 (mm-40) cc_final: 0.8259 (tp40) REVERT: EC 149 GLN cc_start: 0.9100 (mt0) cc_final: 0.8846 (mt0) REVERT: EC 199 ILE cc_start: 0.8712 (mt) cc_final: 0.8410 (mt) REVERT: EC 218 MET cc_start: 0.8619 (mtp) cc_final: 0.8340 (ttm) REVERT: EC 244 ASP cc_start: 0.8760 (OUTLIER) cc_final: 0.8213 (t70) REVERT: EC 258 ASN cc_start: 0.8658 (OUTLIER) cc_final: 0.7687 (p0) REVERT: ED 27 LYS cc_start: 0.8884 (mmmm) cc_final: 0.8643 (mmmt) REVERT: ED 35 ASP cc_start: 0.8300 (t0) cc_final: 0.8069 (t0) REVERT: ED 50 ASP cc_start: 0.8963 (p0) cc_final: 0.8655 (p0) REVERT: ED 54 GLU cc_start: 0.8767 (mt-10) cc_final: 0.8419 (mp0) REVERT: ED 136 ASP cc_start: 0.8520 (t70) cc_final: 0.8240 (t0) REVERT: ED 141 LYS cc_start: 0.9119 (mmmt) cc_final: 0.8798 (mmmt) REVERT: EH 307 LEU cc_start: 0.9398 (OUTLIER) cc_final: 0.9058 (tp) REVERT: EH 313 TYR cc_start: 0.8822 (m-80) cc_final: 0.8512 (m-80) REVERT: EH 353 LYS cc_start: 0.9295 (tptp) cc_final: 0.9069 (tppp) REVERT: EH 354 VAL cc_start: 0.9385 (t) cc_final: 0.9178 (m) REVERT: EH 355 MET cc_start: 0.9116 (mtp) cc_final: 0.8771 (mtp) REVERT: EK 56 MET cc_start: 0.8541 (OUTLIER) cc_final: 0.7850 (ptp) REVERT: EK 63 LYS cc_start: 0.9331 (mtpt) cc_final: 0.9093 (mtmt) REVERT: EK 65 ILE cc_start: 0.9028 (mm) cc_final: 0.8604 (mm) REVERT: EK 147 GLN cc_start: 0.9370 (tp40) cc_final: 0.8969 (tp40) REVERT: EK 168 TYR cc_start: 0.8452 (t80) cc_final: 0.8166 (t80) REVERT: EK 181 GLU cc_start: 0.7099 (pm20) cc_final: 0.6895 (pm20) REVERT: Ed 32 ASN cc_start: 0.9392 (m110) cc_final: 0.9016 (m110) REVERT: Ed 152 GLN cc_start: 0.8909 (mp10) cc_final: 0.8586 (mp10) REVERT: FC 61 GLU cc_start: 0.8009 (tm-30) cc_final: 0.7584 (tm-30) REVERT: FC 86 GLN cc_start: 0.9318 (mm-40) cc_final: 0.8504 (mm-40) REVERT: FC 123 GLN cc_start: 0.9092 (mm-40) cc_final: 0.8640 (mm-40) REVERT: FC 133 LYS cc_start: 0.9332 (tttm) cc_final: 0.8687 (tttm) REVERT: FC 155 TYR cc_start: 0.9096 (t80) cc_final: 0.8846 (t80) REVERT: FC 157 LYS cc_start: 0.7936 (tptt) cc_final: 0.7643 (tppt) REVERT: FC 182 ARG cc_start: 0.8339 (ttm110) cc_final: 0.7767 (ttm110) REVERT: FC 185 LYS cc_start: 0.9135 (mtmm) cc_final: 0.8767 (mttp) REVERT: FC 211 LEU cc_start: 0.9654 (OUTLIER) cc_final: 0.9342 (tt) REVERT: FD 35 ASP cc_start: 0.8614 (t0) cc_final: 0.8374 (t70) REVERT: FD 71 LEU cc_start: 0.9102 (tp) cc_final: 0.8369 (tt) REVERT: FD 78 ASN cc_start: 0.9306 (m-40) cc_final: 0.9088 (p0) REVERT: FD 95 THR cc_start: 0.8690 (p) cc_final: 0.8466 (p) REVERT: FD 111 LYS cc_start: 0.8494 (mmtm) cc_final: 0.8269 (pttm) REVERT: FD 126 GLU cc_start: 0.8429 (tm-30) cc_final: 0.8123 (tp30) REVERT: FD 133 ARG cc_start: 0.8592 (ttt-90) cc_final: 0.8139 (ttm-80) REVERT: FH 278 ASN cc_start: 0.7752 (t0) cc_final: 0.7391 (t0) REVERT: FH 286 GLU cc_start: 0.8824 (mm-30) cc_final: 0.8331 (mm-30) REVERT: FH 329 MET cc_start: 0.7979 (mtt) cc_final: 0.7671 (mtt) REVERT: FH 339 GLU cc_start: 0.8944 (tt0) cc_final: 0.8610 (tt0) REVERT: FH 355 MET cc_start: 0.9009 (mtm) cc_final: 0.8728 (mtp) REVERT: FK 55 LYS cc_start: 0.9357 (ttmm) cc_final: 0.8889 (ttmm) REVERT: FK 59 ASP cc_start: 0.8890 (m-30) cc_final: 0.8587 (m-30) REVERT: FK 76 ILE cc_start: 0.9423 (OUTLIER) cc_final: 0.9201 (mt) REVERT: FK 86 ASP cc_start: 0.8782 (OUTLIER) cc_final: 0.8512 (p0) REVERT: FK 100 ASN cc_start: 0.8570 (m-40) cc_final: 0.8012 (m110) REVERT: FK 101 GLU cc_start: 0.8653 (tp30) cc_final: 0.8280 (tp30) REVERT: FK 107 LYS cc_start: 0.8925 (mmtm) cc_final: 0.8635 (mptt) REVERT: FK 129 GLU cc_start: 0.8578 (tp30) cc_final: 0.8141 (tm-30) REVERT: FK 157 GLN cc_start: 0.8543 (pt0) cc_final: 0.7982 (pm20) REVERT: FK 180 VAL cc_start: 0.9126 (OUTLIER) cc_final: 0.8822 (p) REVERT: FK 181 GLU cc_start: 0.8426 (OUTLIER) cc_final: 0.7954 (pm20) REVERT: Fd 59 GLU cc_start: 0.9401 (mt-10) cc_final: 0.8464 (mt-10) REVERT: Fd 77 TYR cc_start: 0.8401 (t80) cc_final: 0.8003 (t80) REVERT: Fd 138 GLN cc_start: 0.9217 (tt0) cc_final: 0.8967 (tt0) REVERT: Fd 156 LEU cc_start: 0.9552 (OUTLIER) cc_final: 0.9331 (tt) REVERT: GC 77 LYS cc_start: 0.9550 (tttt) cc_final: 0.8828 (tttm) REVERT: GC 81 GLU cc_start: 0.8659 (mt-10) cc_final: 0.8284 (mp0) REVERT: GC 136 LYS cc_start: 0.9056 (OUTLIER) cc_final: 0.8497 (mmmm) REVERT: GC 155 TYR cc_start: 0.8911 (t80) cc_final: 0.8573 (t80) REVERT: GC 179 TYR cc_start: 0.9076 (m-10) cc_final: 0.8822 (m-10) REVERT: GC 182 ARG cc_start: 0.8467 (ttm110) cc_final: 0.7856 (ttm110) REVERT: GC 185 LYS cc_start: 0.8982 (mtmm) cc_final: 0.8723 (mttp) REVERT: GC 203 LYS cc_start: 0.9419 (ttpp) cc_final: 0.9128 (ttmm) REVERT: GC 239 GLU cc_start: 0.8562 (OUTLIER) cc_final: 0.7893 (mm-30) REVERT: GC 258 ASN cc_start: 0.9240 (m-40) cc_final: 0.8478 (p0) REVERT: GD 26 LYS cc_start: 0.8956 (ptmt) cc_final: 0.8318 (ptpt) REVERT: GD 27 LYS cc_start: 0.9025 (mttp) cc_final: 0.8494 (mmmt) REVERT: GD 43 GLU cc_start: 0.8590 (mt-10) cc_final: 0.7851 (mt-10) REVERT: GD 50 ASP cc_start: 0.8820 (p0) cc_final: 0.8384 (p0) REVERT: GD 54 GLU cc_start: 0.8924 (mt-10) cc_final: 0.8442 (mp0) REVERT: GD 105 ARG cc_start: 0.8601 (ttm110) cc_final: 0.8212 (mtm180) REVERT: GD 130 GLU cc_start: 0.9103 (mt-10) cc_final: 0.8886 (mm-30) REVERT: GD 136 ASP cc_start: 0.8330 (t70) cc_final: 0.7853 (t0) REVERT: GH 313 TYR cc_start: 0.9109 (m-80) cc_final: 0.8842 (m-80) REVERT: GH 329 MET cc_start: 0.8836 (mtt) cc_final: 0.8609 (mtt) REVERT: GH 338 TYR cc_start: 0.9472 (m-80) cc_final: 0.9194 (m-80) REVERT: GK 62 LYS cc_start: 0.9188 (mttt) cc_final: 0.8943 (mttp) REVERT: GK 65 ILE cc_start: 0.9346 (mm) cc_final: 0.9036 (mm) REVERT: GK 72 GLN cc_start: 0.9030 (mt0) cc_final: 0.8756 (mt0) REVERT: GK 83 LEU cc_start: 0.9242 (mt) cc_final: 0.8792 (mp) REVERT: GK 91 LEU cc_start: 0.9403 (mt) cc_final: 0.9115 (tp) REVERT: GK 96 TYR cc_start: 0.8897 (m-80) cc_final: 0.7912 (m-80) REVERT: GK 107 LYS cc_start: 0.9187 (ttmt) cc_final: 0.8784 (mtmt) REVERT: GK 147 GLN cc_start: 0.9122 (mm110) cc_final: 0.8841 (mm110) REVERT: GK 157 GLN cc_start: 0.9169 (pt0) cc_final: 0.8364 (pm20) REVERT: Gd 36 ASP cc_start: 0.8823 (t0) cc_final: 0.7622 (t0) REVERT: Gd 40 LYS cc_start: 0.8718 (OUTLIER) cc_final: 0.8379 (mttm) REVERT: Gd 82 ARG cc_start: 0.8686 (OUTLIER) cc_final: 0.8066 (mmm-85) REVERT: Gd 126 GLU cc_start: 0.8771 (tp30) cc_final: 0.8497 (tt0) REVERT: Gd 138 GLN cc_start: 0.9104 (tt0) cc_final: 0.8343 (tt0) REVERT: HC 77 LYS cc_start: 0.9386 (tttt) cc_final: 0.8857 (ttmt) REVERT: HC 83 LEU cc_start: 0.9687 (mt) cc_final: 0.9486 (mt) REVERT: HC 128 SER cc_start: 0.9493 (t) cc_final: 0.8921 (m) REVERT: HC 136 LYS cc_start: 0.8685 (mtmm) cc_final: 0.8060 (mtmm) REVERT: HC 155 TYR cc_start: 0.9098 (t80) cc_final: 0.8632 (t80) REVERT: HC 203 LYS cc_start: 0.9526 (ttpp) cc_final: 0.9213 (ttpp) REVERT: HC 211 LEU cc_start: 0.9581 (OUTLIER) cc_final: 0.9316 (tp) REVERT: HC 214 LYS cc_start: 0.9167 (ttmm) cc_final: 0.8193 (ttmm) REVERT: HC 220 MET cc_start: 0.9018 (mtt) cc_final: 0.8752 (mmm) REVERT: HD 55 MET cc_start: 0.9264 (ttp) cc_final: 0.8899 (ttt) REVERT: HD 82 ARG cc_start: 0.8872 (tpp80) cc_final: 0.8497 (tpp80) REVERT: HD 142 LYS cc_start: 0.9364 (mmmm) cc_final: 0.9115 (mmmm) REVERT: HH 278 ASN cc_start: 0.8709 (t160) cc_final: 0.7108 (t0) REVERT: HH 313 TYR cc_start: 0.9195 (m-80) cc_final: 0.7995 (m-80) REVERT: HH 339 GLU cc_start: 0.8891 (tt0) cc_final: 0.8252 (tt0) REVERT: HH 341 GLN cc_start: 0.9007 (mm-40) cc_final: 0.8532 (mm-40) REVERT: HH 342 LYS cc_start: 0.9260 (ptpt) cc_final: 0.8819 (ptpp) REVERT: HH 353 LYS cc_start: 0.9148 (OUTLIER) cc_final: 0.8505 (ttmm) REVERT: HH 360 GLU cc_start: 0.8774 (mp0) cc_final: 0.8446 (mp0) REVERT: HK 56 MET cc_start: 0.8863 (ptp) cc_final: 0.8527 (ptp) REVERT: HK 72 GLN cc_start: 0.8615 (mt0) cc_final: 0.8214 (mt0) REVERT: HK 101 GLU cc_start: 0.8490 (pm20) cc_final: 0.8112 (pm20) REVERT: HK 107 LYS cc_start: 0.9455 (mttp) cc_final: 0.9179 (mttm) REVERT: HK 129 GLU cc_start: 0.8850 (tp30) cc_final: 0.8554 (tm-30) REVERT: HK 147 GLN cc_start: 0.9207 (mm-40) cc_final: 0.8666 (mm110) REVERT: Hd 52 MET cc_start: 0.8816 (mmm) cc_final: 0.7998 (mmm) REVERT: Hd 54 GLU cc_start: 0.8735 (OUTLIER) cc_final: 0.8367 (pp20) REVERT: Hd 123 THR cc_start: 0.8961 (OUTLIER) cc_final: 0.8444 (t) REVERT: Hd 126 GLU cc_start: 0.8826 (pm20) cc_final: 0.8598 (pm20) REVERT: Hd 130 GLU cc_start: 0.7971 (pm20) cc_final: 0.7491 (pm20) REVERT: IC 133 LYS cc_start: 0.9187 (tttm) cc_final: 0.8807 (tttp) REVERT: IC 149 GLN cc_start: 0.8940 (OUTLIER) cc_final: 0.8567 (pm20) REVERT: IC 153 MET cc_start: 0.8380 (OUTLIER) cc_final: 0.8147 (mtt) REVERT: IC 185 LYS cc_start: 0.9230 (mtmm) cc_final: 0.8867 (mtmm) REVERT: IC 212 TYR cc_start: 0.9427 (t80) cc_final: 0.9127 (t80) REVERT: IC 218 MET cc_start: 0.8978 (mtp) cc_final: 0.8196 (ttm) REVERT: IC 234 THR cc_start: 0.9454 (OUTLIER) cc_final: 0.9179 (p) REVERT: IC 258 ASN cc_start: 0.7808 (OUTLIER) cc_final: 0.7393 (p0) REVERT: ID 26 LYS cc_start: 0.8751 (ptmt) cc_final: 0.8297 (ptpt) REVERT: ID 40 LYS cc_start: 0.8994 (tttp) cc_final: 0.8521 (tttp) REVERT: ID 43 GLU cc_start: 0.9151 (OUTLIER) cc_final: 0.8632 (mt-10) REVERT: ID 50 ASP cc_start: 0.8235 (p0) cc_final: 0.7758 (p0) REVERT: ID 54 GLU cc_start: 0.8763 (mt-10) cc_final: 0.8221 (mp0) REVERT: ID 78 ASN cc_start: 0.9467 (OUTLIER) cc_final: 0.9047 (t0) REVERT: ID 109 LEU cc_start: 0.9342 (mm) cc_final: 0.8643 (mp) REVERT: ID 146 HIS cc_start: 0.8122 (OUTLIER) cc_final: 0.7150 (m-70) REVERT: IH 278 ASN cc_start: 0.8985 (t0) cc_final: 0.8348 (t0) REVERT: IH 281 LEU cc_start: 0.9359 (OUTLIER) cc_final: 0.8907 (mm) REVERT: IH 297 VAL cc_start: 0.9357 (OUTLIER) cc_final: 0.7872 (m) REVERT: IH 339 GLU cc_start: 0.8889 (OUTLIER) cc_final: 0.8443 (tt0) REVERT: IH 355 MET cc_start: 0.8710 (mtp) cc_final: 0.8292 (mtm) REVERT: IH 360 GLU cc_start: 0.8520 (mp0) cc_final: 0.7972 (mp0) REVERT: IK 50 ASP cc_start: 0.8740 (p0) cc_final: 0.8419 (p0) REVERT: IK 100 ASN cc_start: 0.8585 (m-40) cc_final: 0.7921 (m110) REVERT: IK 101 GLU cc_start: 0.8436 (pt0) cc_final: 0.8125 (pm20) REVERT: IK 108 GLN cc_start: 0.9106 (mm-40) cc_final: 0.8672 (mm-40) REVERT: IK 122 LYS cc_start: 0.9421 (mttp) cc_final: 0.8697 (tptp) REVERT: IK 145 TRP cc_start: 0.9267 (t-100) cc_final: 0.9036 (t-100) REVERT: IK 168 TYR cc_start: 0.8592 (t80) cc_final: 0.8376 (t80) REVERT: IK 181 GLU cc_start: 0.6705 (pm20) cc_final: 0.5761 (pm20) REVERT: Id 55 MET cc_start: 0.9493 (tmm) cc_final: 0.9101 (tmm) REVERT: Id 59 GLU cc_start: 0.9395 (mt-10) cc_final: 0.9105 (mt-10) REVERT: Id 63 THR cc_start: 0.9350 (OUTLIER) cc_final: 0.9073 (p) REVERT: Id 80 GLN cc_start: 0.9014 (mm-40) cc_final: 0.8668 (mm110) REVERT: Id 138 GLN cc_start: 0.9253 (OUTLIER) cc_final: 0.9034 (tt0) REVERT: Id 152 GLN cc_start: 0.8325 (mm-40) cc_final: 0.8097 (mm110) REVERT: JC 77 LYS cc_start: 0.9487 (tttt) cc_final: 0.8796 (ttpp) REVERT: JC 86 GLN cc_start: 0.9424 (mm-40) cc_final: 0.8607 (mm-40) REVERT: JC 123 GLN cc_start: 0.9025 (mt0) cc_final: 0.8800 (mp10) REVERT: JC 133 LYS cc_start: 0.8962 (tttm) cc_final: 0.8564 (tppt) REVERT: JC 155 TYR cc_start: 0.9163 (t80) cc_final: 0.7865 (t80) REVERT: JC 185 LYS cc_start: 0.9139 (mtmm) cc_final: 0.8328 (mtmm) REVERT: JC 190 GLN cc_start: 0.9148 (OUTLIER) cc_final: 0.8918 (tt0) REVERT: JC 214 LYS cc_start: 0.9103 (ttpt) cc_final: 0.8588 (ttmm) REVERT: JC 220 MET cc_start: 0.9533 (mtt) cc_final: 0.9098 (mtt) REVERT: JC 254 GLU cc_start: 0.9209 (pt0) cc_final: 0.8481 (pm20) REVERT: JC 259 SER cc_start: 0.9541 (p) cc_final: 0.9150 (p) REVERT: JD 27 LYS cc_start: 0.8815 (mmmt) cc_final: 0.8569 (mmmt) REVERT: JD 43 GLU cc_start: 0.8585 (mt-10) cc_final: 0.7939 (mt-10) REVERT: JD 54 GLU cc_start: 0.8482 (OUTLIER) cc_final: 0.8064 (mm-30) REVERT: JD 55 MET cc_start: 0.8810 (ttp) cc_final: 0.7571 (tmm) REVERT: JD 59 GLU cc_start: 0.7817 (mt-10) cc_final: 0.6145 (mt-10) REVERT: JD 80 GLN cc_start: 0.9202 (mm110) cc_final: 0.8963 (mm-40) REVERT: JD 92 GLU cc_start: 0.8957 (pm20) cc_final: 0.8655 (pm20) REVERT: JD 95 THR cc_start: 0.9055 (p) cc_final: 0.8368 (p) REVERT: JD 100 LYS cc_start: 0.9399 (OUTLIER) cc_final: 0.9140 (ptmm) REVERT: JD 106 PHE cc_start: 0.8853 (t80) cc_final: 0.8348 (t80) REVERT: JH 278 ASN cc_start: 0.7806 (t0) cc_final: 0.7401 (t0) REVERT: JH 286 GLU cc_start: 0.8635 (mm-30) cc_final: 0.8347 (mm-30) REVERT: JH 297 VAL cc_start: 0.9414 (OUTLIER) cc_final: 0.9052 (m) REVERT: JH 341 GLN cc_start: 0.8249 (mm-40) cc_final: 0.7800 (mm110) REVERT: JH 355 MET cc_start: 0.9310 (mmm) cc_final: 0.8923 (mmm) REVERT: JH 360 GLU cc_start: 0.8246 (mp0) cc_final: 0.7744 (mp0) REVERT: JK 59 ASP cc_start: 0.8572 (p0) cc_final: 0.8306 (p0) REVERT: JK 62 LYS cc_start: 0.9222 (mttm) cc_final: 0.8907 (mtmp) REVERT: JK 96 TYR cc_start: 0.8701 (m-80) cc_final: 0.7737 (m-80) REVERT: JK 108 GLN cc_start: 0.9189 (mm-40) cc_final: 0.8613 (mm110) REVERT: JK 122 LYS cc_start: 0.8526 (tmmt) cc_final: 0.8129 (tptp) REVERT: JK 168 TYR cc_start: 0.8683 (t80) cc_final: 0.8115 (t80) REVERT: Jd 41 LEU cc_start: 0.9698 (mt) cc_final: 0.9447 (mt) REVERT: Jd 125 ASP cc_start: 0.8078 (t0) cc_final: 0.7797 (t0) REVERT: Jd 126 GLU cc_start: 0.8871 (mm-30) cc_final: 0.8229 (mm-30) REVERT: Jd 130 GLU cc_start: 0.8964 (mm-30) cc_final: 0.8437 (tm-30) REVERT: Jd 138 GLN cc_start: 0.9345 (tt0) cc_final: 0.9006 (tt0) REVERT: Jd 150 ASN cc_start: 0.8756 (p0) cc_final: 0.8361 (p0) REVERT: Jd 152 GLN cc_start: 0.8458 (mp10) cc_final: 0.8231 (mm-40) REVERT: KC 85 LYS cc_start: 0.9246 (ttpp) cc_final: 0.8793 (ptpp) REVERT: KC 86 GLN cc_start: 0.9406 (mm-40) cc_final: 0.8605 (mm-40) REVERT: KC 136 LYS cc_start: 0.8630 (mtmm) cc_final: 0.8193 (mtmm) REVERT: KC 137 GLN cc_start: 0.7978 (mm-40) cc_final: 0.7650 (tp40) REVERT: KC 182 ARG cc_start: 0.8315 (ttm110) cc_final: 0.7729 (ttm-80) REVERT: KC 190 GLN cc_start: 0.8878 (OUTLIER) cc_final: 0.8166 (tm-30) REVERT: KC 203 LYS cc_start: 0.9331 (ttpp) cc_final: 0.9037 (ttpp) REVERT: KC 209 MET cc_start: 0.9345 (mtm) cc_final: 0.9004 (mtm) REVERT: KC 220 MET cc_start: 0.9095 (mtt) cc_final: 0.8323 (mmm) REVERT: KC 239 GLU cc_start: 0.8836 (OUTLIER) cc_final: 0.8398 (pp20) REVERT: KD 43 GLU cc_start: 0.8804 (mt-10) cc_final: 0.8418 (mt-10) REVERT: KD 80 GLN cc_start: 0.9375 (mm-40) cc_final: 0.9118 (mm-40) REVERT: KD 124 LYS cc_start: 0.9036 (mtpp) cc_final: 0.8772 (mmtt) REVERT: KD 133 ARG cc_start: 0.9232 (ttt-90) cc_final: 0.8972 (ttt90) REVERT: KH 278 ASN cc_start: 0.8387 (t0) cc_final: 0.7979 (t0) REVERT: KH 279 ASP cc_start: 0.9017 (p0) cc_final: 0.8766 (p0) REVERT: KH 302 ASP cc_start: 0.8945 (t0) cc_final: 0.8525 (t70) REVERT: KH 311 LYS cc_start: 0.9433 (mttm) cc_final: 0.9194 (mttm) REVERT: KH 329 MET cc_start: 0.8458 (mtt) cc_final: 0.8243 (mtm) REVERT: KH 339 GLU cc_start: 0.8461 (tt0) cc_final: 0.7742 (tt0) REVERT: KH 355 MET cc_start: 0.8980 (mtp) cc_final: 0.8055 (mtp) REVERT: KK 62 LYS cc_start: 0.9501 (mttt) cc_final: 0.9099 (mtmm) REVERT: KK 72 GLN cc_start: 0.8738 (mt0) cc_final: 0.8229 (mt0) REVERT: KK 74 TYR cc_start: 0.8206 (m-80) cc_final: 0.7914 (m-80) REVERT: KK 86 ASP cc_start: 0.9129 (OUTLIER) cc_final: 0.8814 (p0) REVERT: KK 107 LYS cc_start: 0.9185 (mttp) cc_final: 0.8707 (mmtm) REVERT: KK 155 PHE cc_start: 0.9360 (m-80) cc_final: 0.8959 (m-80) REVERT: KK 163 LYS cc_start: 0.9543 (mtpp) cc_final: 0.9164 (mtpp) REVERT: KK 168 TYR cc_start: 0.8109 (t80) cc_final: 0.7529 (t80) REVERT: KK 181 GLU cc_start: 0.7646 (pm20) cc_final: 0.6950 (pm20) REVERT: Kd 52 MET cc_start: 0.8970 (tpp) cc_final: 0.8363 (tmm) REVERT: Kd 59 GLU cc_start: 0.9248 (mt-10) cc_final: 0.8649 (mt-10) REVERT: LC 65 SER cc_start: 0.8904 (m) cc_final: 0.8480 (p) REVERT: LC 77 LYS cc_start: 0.9323 (tttt) cc_final: 0.8117 (tttp) REVERT: LC 81 GLU cc_start: 0.8530 (mp0) cc_final: 0.8210 (mp0) REVERT: LC 94 TYR cc_start: 0.9274 (m-80) cc_final: 0.9050 (m-80) REVERT: LC 123 GLN cc_start: 0.9147 (mt0) cc_final: 0.8692 (mp10) REVERT: LC 136 LYS cc_start: 0.8956 (mtpp) cc_final: 0.8631 (mtmt) REVERT: LC 149 GLN cc_start: 0.8511 (mt0) cc_final: 0.8041 (mp10) REVERT: LC 209 MET cc_start: 0.9131 (mtt) cc_final: 0.8529 (mpp) REVERT: LD 50 ASP cc_start: 0.8881 (p0) cc_final: 0.8447 (p0) REVERT: LD 54 GLU cc_start: 0.8526 (mt-10) cc_final: 0.8002 (mp0) REVERT: LD 55 MET cc_start: 0.8985 (ttp) cc_final: 0.8709 (ttp) REVERT: LD 71 LEU cc_start: 0.9260 (OUTLIER) cc_final: 0.8897 (tt) REVERT: LD 155 GLU cc_start: 0.8143 (pt0) cc_final: 0.7126 (pt0) REVERT: LH 278 ASN cc_start: 0.7776 (t0) cc_final: 0.7554 (t0) REVERT: LH 286 GLU cc_start: 0.8336 (OUTLIER) cc_final: 0.8124 (pt0) REVERT: LH 335 THR cc_start: 0.8856 (m) cc_final: 0.7912 (p) REVERT: LH 336 HIS cc_start: 0.8189 (OUTLIER) cc_final: 0.7983 (m90) REVERT: LH 355 MET cc_start: 0.8937 (mtp) cc_final: 0.8723 (mtp) REVERT: LK 59 ASP cc_start: 0.9263 (m-30) cc_final: 0.8934 (m-30) REVERT: LK 107 LYS cc_start: 0.9305 (mttp) cc_final: 0.8904 (mmtm) REVERT: LK 122 LYS cc_start: 0.9512 (mttm) cc_final: 0.8879 (tptp) REVERT: Ld 52 MET cc_start: 0.8914 (tpp) cc_final: 0.8331 (tpp) REVERT: Ld 59 GLU cc_start: 0.8821 (mt-10) cc_final: 0.8464 (mt-10) REVERT: Ld 63 THR cc_start: 0.9257 (OUTLIER) cc_final: 0.8918 (p) REVERT: Ld 126 GLU cc_start: 0.8523 (tp30) cc_final: 0.7894 (tp30) REVERT: Ld 130 GLU cc_start: 0.8901 (mm-30) cc_final: 0.8324 (mm-30) REVERT: MC 65 SER cc_start: 0.9195 (m) cc_final: 0.8976 (p) REVERT: MC 77 LYS cc_start: 0.9393 (tttt) cc_final: 0.9089 (tttp) REVERT: MC 90 LEU cc_start: 0.9704 (mt) cc_final: 0.9465 (mp) REVERT: MC 94 TYR cc_start: 0.9542 (m-80) cc_final: 0.9136 (m-80) REVERT: MC 123 GLN cc_start: 0.9003 (mt0) cc_final: 0.8552 (mt0) REVERT: MC 136 LYS cc_start: 0.9066 (mtpt) cc_final: 0.8653 (mtmt) REVERT: MC 157 LYS cc_start: 0.8024 (tptt) cc_final: 0.7763 (tptt) REVERT: MC 182 ARG cc_start: 0.8631 (ttm110) cc_final: 0.8411 (ttm110) REVERT: MC 201 ARG cc_start: 0.9109 (OUTLIER) cc_final: 0.7792 (mtt90) REVERT: MC 203 LYS cc_start: 0.9627 (ttpp) cc_final: 0.9256 (ttmm) REVERT: MC 214 LYS cc_start: 0.9264 (ttpt) cc_final: 0.8835 (ttmm) REVERT: MC 220 MET cc_start: 0.9173 (mtt) cc_final: 0.8956 (mtt) REVERT: MC 258 ASN cc_start: 0.9077 (OUTLIER) cc_final: 0.8433 (p0) REVERT: MD 62 ILE cc_start: 0.9460 (mm) cc_final: 0.8965 (mt) REVERT: MD 78 ASN cc_start: 0.9070 (m-40) cc_final: 0.8789 (t0) REVERT: MD 124 LYS cc_start: 0.8903 (mtmm) cc_final: 0.8611 (mmmt) REVERT: MD 126 GLU cc_start: 0.7992 (OUTLIER) cc_final: 0.7339 (tp30) REVERT: MD 131 ILE cc_start: 0.9622 (mt) cc_final: 0.9268 (mt) REVERT: MD 152 GLN cc_start: 0.9171 (mt0) cc_final: 0.8554 (pp30) REVERT: MH 278 ASN cc_start: 0.8866 (t0) cc_final: 0.8473 (t0) REVERT: MH 336 HIS cc_start: 0.8176 (OUTLIER) cc_final: 0.7471 (m-70) REVERT: MH 358 LYS cc_start: 0.8597 (mptt) cc_final: 0.8312 (mmtp) REVERT: MH 360 GLU cc_start: 0.8509 (mp0) cc_final: 0.8228 (mp0) REVERT: MK 50 ASP cc_start: 0.8238 (OUTLIER) cc_final: 0.7744 (p0) REVERT: MK 96 TYR cc_start: 0.8165 (m-80) cc_final: 0.7945 (m-80) REVERT: MK 122 LYS cc_start: 0.9144 (mttp) cc_final: 0.8840 (tppp) REVERT: MK 129 GLU cc_start: 0.8869 (tp30) cc_final: 0.8496 (tm-30) REVERT: MK 181 GLU cc_start: 0.7502 (pm20) cc_final: 0.6828 (pm20) REVERT: Md 54 GLU cc_start: 0.8254 (pp20) cc_final: 0.7618 (pp20) REVERT: Md 55 MET cc_start: 0.9738 (tmm) cc_final: 0.9306 (ppp) REVERT: Md 93 GLU cc_start: 0.8856 (mm-30) cc_final: 0.8505 (tp30) REVERT: Md 105 ARG cc_start: 0.8749 (mtm110) cc_final: 0.8404 (ttp-110) REVERT: Md 106 PHE cc_start: 0.9314 (t80) cc_final: 0.9107 (t80) REVERT: Md 125 ASP cc_start: 0.8710 (t0) cc_final: 0.8292 (t0) REVERT: Md 126 GLU cc_start: 0.7831 (OUTLIER) cc_final: 0.7400 (mp0) REVERT: Md 141 LYS cc_start: 0.8750 (mtmm) cc_final: 0.8308 (mtmm) REVERT: Md 157 ARG cc_start: 0.8633 (OUTLIER) cc_final: 0.7885 (mtt-85) REVERT: N 104 LYS cc_start: 0.9012 (tptt) cc_final: 0.8719 (tptp) REVERT: N 111 LYS cc_start: 0.9361 (tttm) cc_final: 0.9060 (tptp) REVERT: N 115 GLN cc_start: 0.8697 (tt0) cc_final: 0.8357 (tp40) REVERT: N 118 GLU cc_start: 0.8546 (tp30) cc_final: 0.8205 (tp30) REVERT: N 119 TYR cc_start: 0.7454 (OUTLIER) cc_final: 0.6912 (m-80) REVERT: N 131 LYS cc_start: 0.9056 (mttt) cc_final: 0.8632 (mtmm) REVERT: N 136 SER cc_start: 0.9471 (t) cc_final: 0.9209 (p) REVERT: N 178 LYS cc_start: 0.8337 (mtmt) cc_final: 0.7900 (mttt) REVERT: N 180 LYS cc_start: 0.9231 (mtmt) cc_final: 0.8579 (ttpt) REVERT: N 183 GLN cc_start: 0.8104 (tp40) cc_final: 0.7561 (tp40) REVERT: N 206 GLU cc_start: 0.8941 (tp30) cc_final: 0.8340 (tp30) REVERT: O 111 LYS cc_start: 0.9379 (tppp) cc_final: 0.9059 (tppp) REVERT: O 113 ASP cc_start: 0.7499 (t70) cc_final: 0.7173 (t0) REVERT: O 131 LYS cc_start: 0.8659 (mttm) cc_final: 0.8209 (mttp) REVERT: O 132 TYR cc_start: 0.8409 (m-80) cc_final: 0.7888 (m-10) REVERT: O 134 MET cc_start: 0.7104 (mtm) cc_final: 0.6782 (mtm) REVERT: O 180 LYS cc_start: 0.9455 (mtmt) cc_final: 0.8868 (ttpt) REVERT: O 217 ASN cc_start: 0.8472 (m-40) cc_final: 0.8167 (m-40) REVERT: P 110 GLN cc_start: 0.8541 (tt0) cc_final: 0.8307 (tt0) REVERT: P 113 ASP cc_start: 0.8145 (OUTLIER) cc_final: 0.7939 (p0) REVERT: P 131 LYS cc_start: 0.8681 (mtpp) cc_final: 0.8196 (mtmm) REVERT: P 132 TYR cc_start: 0.8757 (m-10) cc_final: 0.8347 (m-10) REVERT: P 134 MET cc_start: 0.8138 (OUTLIER) cc_final: 0.7852 (mmm) REVERT: P 149 ASN cc_start: 0.9358 (m-40) cc_final: 0.9106 (m110) REVERT: P 156 ASN cc_start: 0.9327 (m-40) cc_final: 0.9061 (m110) REVERT: P 170 ASP cc_start: 0.7173 (p0) cc_final: 0.6547 (p0) REVERT: P 171 ASN cc_start: 0.9156 (p0) cc_final: 0.8845 (p0) REVERT: P 172 VAL cc_start: 0.9286 (t) cc_final: 0.8812 (p) REVERT: P 178 LYS cc_start: 0.8826 (mttt) cc_final: 0.8260 (mttp) REVERT: P 180 LYS cc_start: 0.9470 (mtmt) cc_final: 0.8853 (ttpt) REVERT: P 201 LYS cc_start: 0.8854 (mmtt) cc_final: 0.8527 (mmmt) REVERT: P 217 ASN cc_start: 0.8701 (m-40) cc_final: 0.8358 (m-40) REVERT: Q 134 MET cc_start: 0.7934 (mtm) cc_final: 0.7107 (mtm) REVERT: Q 140 LEU cc_start: 0.8897 (mt) cc_final: 0.8635 (mm) REVERT: Q 156 ASN cc_start: 0.8978 (m-40) cc_final: 0.8625 (m110) REVERT: Q 196 ASN cc_start: 0.9104 (OUTLIER) cc_final: 0.8832 (t0) REVERT: R 110 GLN cc_start: 0.8671 (tp40) cc_final: 0.8292 (tt0) REVERT: R 113 ASP cc_start: 0.8687 (p0) cc_final: 0.8244 (p0) REVERT: R 131 LYS cc_start: 0.9172 (mtpp) cc_final: 0.8766 (tmtt) REVERT: R 134 MET cc_start: 0.8496 (OUTLIER) cc_final: 0.8009 (mtm) REVERT: R 142 GLU cc_start: 0.6134 (mm-30) cc_final: 0.5747 (mm-30) REVERT: R 145 TYR cc_start: 0.8859 (p90) cc_final: 0.8424 (p90) REVERT: R 149 ASN cc_start: 0.9263 (m-40) cc_final: 0.8926 (m110) REVERT: R 180 LYS cc_start: 0.9381 (mtmt) cc_final: 0.8666 (ttpp) REVERT: R 182 SER cc_start: 0.9288 (OUTLIER) cc_final: 0.8192 (t) REVERT: R 183 GLN cc_start: 0.8945 (tp40) cc_final: 0.8648 (tp40) REVERT: R 201 LYS cc_start: 0.8816 (mmpt) cc_final: 0.8290 (mmpt) REVERT: R 206 GLU cc_start: 0.8885 (tp30) cc_final: 0.8501 (tm-30) REVERT: S 104 LYS cc_start: 0.8995 (tptt) cc_final: 0.8671 (tppt) REVERT: S 113 ASP cc_start: 0.8462 (p0) cc_final: 0.8262 (p0) REVERT: S 131 LYS cc_start: 0.8749 (mtpp) cc_final: 0.8405 (mttm) REVERT: S 149 ASN cc_start: 0.9134 (m110) cc_final: 0.8866 (m110) REVERT: S 156 ASN cc_start: 0.9029 (m110) cc_final: 0.8736 (m110) REVERT: S 170 ASP cc_start: 0.8608 (p0) cc_final: 0.8226 (p0) REVERT: S 178 LYS cc_start: 0.8722 (mtmt) cc_final: 0.8455 (mtmm) REVERT: S 179 ARG cc_start: 0.9125 (ttp80) cc_final: 0.8797 (tmm-80) REVERT: S 183 GLN cc_start: 0.8268 (tp40) cc_final: 0.7551 (tp40) REVERT: S 185 GLN cc_start: 0.8590 (mt0) cc_final: 0.7833 (mm110) REVERT: S 206 GLU cc_start: 0.8619 (tp30) cc_final: 0.7940 (tp30) REVERT: S 210 ASP cc_start: 0.8700 (p0) cc_final: 0.8330 (p0) REVERT: T 110 GLN cc_start: 0.8294 (tp40) cc_final: 0.8060 (tt0) REVERT: T 111 LYS cc_start: 0.8952 (tttp) cc_final: 0.8137 (mmtt) REVERT: T 131 LYS cc_start: 0.8524 (mttp) cc_final: 0.8060 (mtpp) REVERT: T 142 GLU cc_start: 0.6699 (mm-30) cc_final: 0.6187 (tp30) REVERT: T 170 ASP cc_start: 0.6621 (p0) cc_final: 0.6013 (p0) REVERT: T 171 ASN cc_start: 0.8981 (p0) cc_final: 0.8707 (p0) REVERT: T 180 LYS cc_start: 0.9070 (mtmt) cc_final: 0.8551 (ttpt) REVERT: T 196 ASN cc_start: 0.8864 (OUTLIER) cc_final: 0.8280 (t0) REVERT: U 104 LYS cc_start: 0.9267 (tppt) cc_final: 0.8603 (mptt) REVERT: U 131 LYS cc_start: 0.9130 (mttm) cc_final: 0.8318 (tttp) REVERT: U 134 MET cc_start: 0.8098 (OUTLIER) cc_final: 0.7709 (mpp) REVERT: U 145 TYR cc_start: 0.8940 (p90) cc_final: 0.8668 (p90) REVERT: U 156 ASN cc_start: 0.9382 (m110) cc_final: 0.9058 (m110) REVERT: U 170 ASP cc_start: 0.8114 (p0) cc_final: 0.7514 (p0) REVERT: U 178 LYS cc_start: 0.8782 (mtmt) cc_final: 0.8495 (mtpt) REVERT: U 180 LYS cc_start: 0.9487 (mtmt) cc_final: 0.8925 (ttpt) REVERT: U 183 GLN cc_start: 0.8685 (tp40) cc_final: 0.7903 (tp40) REVERT: U 206 GLU cc_start: 0.8957 (tp30) cc_final: 0.8429 (tp30) REVERT: U 210 ASP cc_start: 0.8807 (p0) cc_final: 0.8469 (p0) REVERT: V 115 GLN cc_start: 0.9007 (tt0) cc_final: 0.8639 (mt0) REVERT: V 134 MET cc_start: 0.7909 (mpt) cc_final: 0.6860 (mpp) REVERT: V 142 GLU cc_start: 0.6403 (mm-30) cc_final: 0.6159 (mm-30) REVERT: V 171 ASN cc_start: 0.9378 (p0) cc_final: 0.9094 (p0) REVERT: V 178 LYS cc_start: 0.9244 (mtmt) cc_final: 0.8596 (mtmm) REVERT: V 180 LYS cc_start: 0.9424 (mtmt) cc_final: 0.9033 (ttpt) REVERT: V 204 LYS cc_start: 0.9056 (tmtt) cc_final: 0.8789 (tptm) REVERT: V 217 ASN cc_start: 0.8792 (m-40) cc_final: 0.8310 (m-40) REVERT: W 131 LYS cc_start: 0.8769 (OUTLIER) cc_final: 0.8352 (mtpp) REVERT: W 132 TYR cc_start: 0.8071 (m-80) cc_final: 0.7701 (m-10) REVERT: W 145 TYR cc_start: 0.8451 (p90) cc_final: 0.8015 (p90) REVERT: W 156 ASN cc_start: 0.9298 (m-40) cc_final: 0.8931 (m110) REVERT: W 170 ASP cc_start: 0.8384 (p0) cc_final: 0.7713 (p0) REVERT: W 178 LYS cc_start: 0.8380 (mtmt) cc_final: 0.7892 (mttt) REVERT: W 180 LYS cc_start: 0.9427 (mtmt) cc_final: 0.8941 (ttpt) REVERT: W 183 GLN cc_start: 0.8553 (tp40) cc_final: 0.8151 (tp40) REVERT: W 196 ASN cc_start: 0.9201 (t0) cc_final: 0.8884 (t0) REVERT: W 201 LYS cc_start: 0.8790 (mmtt) cc_final: 0.8260 (mmmt) REVERT: W 204 LYS cc_start: 0.9009 (tmtt) cc_final: 0.8595 (tptt) REVERT: W 206 GLU cc_start: 0.8615 (tp30) cc_final: 0.8277 (tp30) REVERT: W 210 ASP cc_start: 0.8814 (p0) cc_final: 0.8412 (p0) REVERT: W 211 LYS cc_start: 0.9331 (OUTLIER) cc_final: 0.9098 (mtpp) REVERT: W 217 ASN cc_start: 0.8427 (m-40) cc_final: 0.7975 (m-40) REVERT: X 104 LYS cc_start: 0.9413 (tptt) cc_final: 0.9189 (tptp) REVERT: X 113 ASP cc_start: 0.8477 (p0) cc_final: 0.8149 (p0) REVERT: X 115 GLN cc_start: 0.9032 (tt0) cc_final: 0.8701 (tt0) REVERT: X 131 LYS cc_start: 0.8807 (mtpp) cc_final: 0.8292 (tptt) REVERT: X 132 TYR cc_start: 0.8609 (m-10) cc_final: 0.7168 (m-10) REVERT: X 142 GLU cc_start: 0.7169 (mm-30) cc_final: 0.6722 (mm-30) REVERT: X 149 ASN cc_start: 0.9303 (m-40) cc_final: 0.8529 (m110) REVERT: X 170 ASP cc_start: 0.8637 (p0) cc_final: 0.8298 (p0) REVERT: X 180 LYS cc_start: 0.9347 (mtmt) cc_final: 0.8490 (ttpt) REVERT: X 183 GLN cc_start: 0.8933 (tp-100) cc_final: 0.8664 (tp40) REVERT: X 204 LYS cc_start: 0.9237 (tmtt) cc_final: 0.8950 (tptt) REVERT: X 206 GLU cc_start: 0.8821 (tp30) cc_final: 0.8200 (tm-30) REVERT: Y 110 GLN cc_start: 0.8817 (tp40) cc_final: 0.8332 (tt0) REVERT: Y 170 ASP cc_start: 0.7604 (p0) cc_final: 0.6876 (p0) REVERT: Y 178 LYS cc_start: 0.8187 (mtmt) cc_final: 0.7221 (mttp) REVERT: Y 180 LYS cc_start: 0.9507 (mtmt) cc_final: 0.8741 (ttpt) REVERT: Y 183 GLN cc_start: 0.8852 (tp40) cc_final: 0.8294 (tp-100) REVERT: Y 190 MET cc_start: 0.9330 (ttp) cc_final: 0.8760 (ttm) REVERT: Y 196 ASN cc_start: 0.9364 (t0) cc_final: 0.8844 (t0) REVERT: Y 210 ASP cc_start: 0.8701 (p0) cc_final: 0.8415 (p0) REVERT: Y 225 GLN cc_start: 0.8816 (mt0) cc_final: 0.8534 (mt0) REVERT: Z 104 LYS cc_start: 0.9557 (tptt) cc_final: 0.9344 (tppt) REVERT: Z 113 ASP cc_start: 0.8354 (p0) cc_final: 0.8012 (p0) REVERT: Z 118 GLU cc_start: 0.8533 (tp30) cc_final: 0.7841 (tp30) REVERT: Z 131 LYS cc_start: 0.9104 (mtpp) cc_final: 0.8550 (tptt) REVERT: Z 132 TYR cc_start: 0.8777 (m-80) cc_final: 0.7814 (m-80) REVERT: Z 149 ASN cc_start: 0.9301 (m-40) cc_final: 0.8759 (m110) REVERT: Z 170 ASP cc_start: 0.8140 (p0) cc_final: 0.7801 (p0) REVERT: Z 171 ASN cc_start: 0.9239 (p0) cc_final: 0.8931 (p0) REVERT: Z 180 LYS cc_start: 0.9453 (mtmt) cc_final: 0.8831 (ttpt) REVERT: Z 181 LEU cc_start: 0.9571 (OUTLIER) cc_final: 0.9302 (tm) REVERT: Z 204 LYS cc_start: 0.9402 (tmtt) cc_final: 0.9057 (tptp) REVERT: Z 206 GLU cc_start: 0.8222 (tm-30) cc_final: 0.7758 (tm-30) REVERT: Z 208 TYR cc_start: 0.8843 (m-80) cc_final: 0.8561 (m-80) outliers start: 612 outliers final: 446 residues processed: 3292 average time/residue: 1.0604 time to fit residues: 5955.1909 Evaluate side-chains 3255 residues out of total 9399 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 519 poor density : 2736 time to evaluate : 7.646 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AC residue 61 GLU Chi-restraints excluded: chain AC residue 64 LEU Chi-restraints excluded: chain AC residue 133 LYS Chi-restraints excluded: chain AC residue 190 GLN Chi-restraints excluded: chain AC residue 211 LEU Chi-restraints excluded: chain AC residue 229 THR Chi-restraints excluded: chain AC residue 231 LEU Chi-restraints excluded: chain AC residue 256 ASN Chi-restraints excluded: chain AC residue 259 SER Chi-restraints excluded: chain AD residue 58 VAL Chi-restraints excluded: chain AD residue 63 THR Chi-restraints excluded: chain AD residue 72 THR Chi-restraints excluded: chain AD residue 108 VAL Chi-restraints excluded: chain AH residue 284 VAL Chi-restraints excluded: chain AH residue 288 VAL Chi-restraints excluded: chain AH residue 317 ASN Chi-restraints excluded: chain AH residue 345 VAL Chi-restraints excluded: chain AK residue 46 ASP Chi-restraints excluded: chain AK residue 86 ASP Chi-restraints excluded: chain AK residue 115 THR Chi-restraints excluded: chain AK residue 119 TYR Chi-restraints excluded: chain AK residue 188 VAL Chi-restraints excluded: chain Ad residue 63 THR Chi-restraints excluded: chain Ad residue 92 GLU Chi-restraints excluded: chain Ad residue 95 THR Chi-restraints excluded: chain Ad residue 117 VAL Chi-restraints excluded: chain BC residue 97 ASN Chi-restraints excluded: chain BC residue 143 THR Chi-restraints excluded: chain BC residue 189 ASP Chi-restraints excluded: chain BC residue 199 ILE Chi-restraints excluded: chain BC residue 228 HIS Chi-restraints excluded: chain BC residue 229 THR Chi-restraints excluded: chain BC residue 257 VAL Chi-restraints excluded: chain BC residue 258 ASN Chi-restraints excluded: chain BC residue 259 SER Chi-restraints excluded: chain BD residue 43 GLU Chi-restraints excluded: chain BD residue 61 VAL Chi-restraints excluded: chain BD residue 63 THR Chi-restraints excluded: chain BD residue 85 VAL Chi-restraints excluded: chain BD residue 87 TRP Chi-restraints excluded: chain BD residue 95 THR Chi-restraints excluded: chain BD residue 115 VAL Chi-restraints excluded: chain BD residue 121 ILE Chi-restraints excluded: chain BD residue 153 VAL Chi-restraints excluded: chain BH residue 288 VAL Chi-restraints excluded: chain BH residue 298 VAL Chi-restraints excluded: chain BH residue 319 THR Chi-restraints excluded: chain BH residue 340 MET Chi-restraints excluded: chain BH residue 355 MET Chi-restraints excluded: chain BK residue 46 ASP Chi-restraints excluded: chain BK residue 55 LYS Chi-restraints excluded: chain BK residue 76 ILE Chi-restraints excluded: chain BK residue 86 ASP Chi-restraints excluded: chain BK residue 117 THR Chi-restraints excluded: chain BK residue 119 TYR Chi-restraints excluded: chain BK residue 134 LEU Chi-restraints excluded: chain BK residue 183 THR Chi-restraints excluded: chain Bd residue 51 SER Chi-restraints excluded: chain Bd residue 63 THR Chi-restraints excluded: chain Bd residue 78 ASN Chi-restraints excluded: chain Bd residue 82 ARG Chi-restraints excluded: chain Bd residue 91 ILE Chi-restraints excluded: chain Bd residue 92 GLU Chi-restraints excluded: chain Bd residue 117 VAL Chi-restraints excluded: chain Bd residue 118 LEU Chi-restraints excluded: chain Bd residue 127 SER Chi-restraints excluded: chain Bd residue 157 ARG Chi-restraints excluded: chain CC residue 127 ILE Chi-restraints excluded: chain CC residue 228 HIS Chi-restraints excluded: chain CC residue 231 LEU Chi-restraints excluded: chain CC residue 234 THR Chi-restraints excluded: chain CC residue 255 LEU Chi-restraints excluded: chain CC residue 258 ASN Chi-restraints excluded: chain CD residue 36 ASP Chi-restraints excluded: chain CD residue 40 LYS Chi-restraints excluded: chain CD residue 61 VAL Chi-restraints excluded: chain CD residue 63 THR Chi-restraints excluded: chain CD residue 84 SER Chi-restraints excluded: chain CD residue 85 VAL Chi-restraints excluded: chain CD residue 88 SER Chi-restraints excluded: chain CD residue 95 THR Chi-restraints excluded: chain CD residue 100 LYS Chi-restraints excluded: chain CD residue 115 VAL Chi-restraints excluded: chain CD residue 117 VAL Chi-restraints excluded: chain CD residue 123 THR Chi-restraints excluded: chain CD residue 154 VAL Chi-restraints excluded: chain CH residue 288 VAL Chi-restraints excluded: chain CH residue 297 VAL Chi-restraints excluded: chain CH residue 314 VAL Chi-restraints excluded: chain CH residue 316 THR Chi-restraints excluded: chain CH residue 317 ASN Chi-restraints excluded: chain CH residue 318 LEU Chi-restraints excluded: chain CH residue 319 THR Chi-restraints excluded: chain CH residue 359 VAL Chi-restraints excluded: chain CK residue 41 LEU Chi-restraints excluded: chain CK residue 43 CYS Chi-restraints excluded: chain CK residue 46 ASP Chi-restraints excluded: chain CK residue 117 THR Chi-restraints excluded: chain CK residue 122 LYS Chi-restraints excluded: chain CK residue 183 THR Chi-restraints excluded: chain CK residue 188 VAL Chi-restraints excluded: chain Cd residue 34 SER Chi-restraints excluded: chain Cd residue 58 VAL Chi-restraints excluded: chain Cd residue 63 THR Chi-restraints excluded: chain Cd residue 85 VAL Chi-restraints excluded: chain Cd residue 128 LEU Chi-restraints excluded: chain Cd residue 153 VAL Chi-restraints excluded: chain DC residue 140 PHE Chi-restraints excluded: chain DC residue 143 THR Chi-restraints excluded: chain DC residue 173 LYS Chi-restraints excluded: chain DC residue 180 THR Chi-restraints excluded: chain DC residue 190 GLN Chi-restraints excluded: chain DC residue 231 LEU Chi-restraints excluded: chain DC residue 239 GLU Chi-restraints excluded: chain DC residue 258 ASN Chi-restraints excluded: chain DD residue 30 ILE Chi-restraints excluded: chain DD residue 31 ASN Chi-restraints excluded: chain DD residue 62 ILE Chi-restraints excluded: chain DD residue 71 LEU Chi-restraints excluded: chain DD residue 85 VAL Chi-restraints excluded: chain DD residue 95 THR Chi-restraints excluded: chain DD residue 108 VAL Chi-restraints excluded: chain DD residue 115 VAL Chi-restraints excluded: chain DD residue 120 SER Chi-restraints excluded: chain DD residue 135 ILE Chi-restraints excluded: chain DD residue 154 VAL Chi-restraints excluded: chain DH residue 286 GLU Chi-restraints excluded: chain DH residue 288 VAL Chi-restraints excluded: chain DH residue 317 ASN Chi-restraints excluded: chain DH residue 318 LEU Chi-restraints excluded: chain DH residue 335 THR Chi-restraints excluded: chain DH residue 355 MET Chi-restraints excluded: chain DH residue 359 VAL Chi-restraints excluded: chain DK residue 46 ASP Chi-restraints excluded: chain DK residue 60 LEU Chi-restraints excluded: chain DK residue 111 LYS Chi-restraints excluded: chain DK residue 115 THR Chi-restraints excluded: chain DK residue 120 SER Chi-restraints excluded: chain DK residue 175 SER Chi-restraints excluded: chain DK residue 183 THR Chi-restraints excluded: chain DK residue 188 VAL Chi-restraints excluded: chain Dd residue 88 SER Chi-restraints excluded: chain Dd residue 117 VAL Chi-restraints excluded: chain EC residue 72 LEU Chi-restraints excluded: chain EC residue 97 ASN Chi-restraints excluded: chain EC residue 105 ILE Chi-restraints excluded: chain EC residue 151 LEU Chi-restraints excluded: chain EC residue 178 ILE Chi-restraints excluded: chain EC residue 189 ASP Chi-restraints excluded: chain EC residue 209 MET Chi-restraints excluded: chain EC residue 231 LEU Chi-restraints excluded: chain EC residue 238 SER Chi-restraints excluded: chain EC residue 244 ASP Chi-restraints excluded: chain EC residue 258 ASN Chi-restraints excluded: chain ED residue 61 VAL Chi-restraints excluded: chain ED residue 63 THR Chi-restraints excluded: chain ED residue 66 SER Chi-restraints excluded: chain ED residue 71 LEU Chi-restraints excluded: chain ED residue 94 LEU Chi-restraints excluded: chain ED residue 95 THR Chi-restraints excluded: chain ED residue 108 VAL Chi-restraints excluded: chain ED residue 121 ILE Chi-restraints excluded: chain ED residue 123 THR Chi-restraints excluded: chain ED residue 124 LYS Chi-restraints excluded: chain EH residue 297 VAL Chi-restraints excluded: chain EH residue 307 LEU Chi-restraints excluded: chain EK residue 46 ASP Chi-restraints excluded: chain EK residue 56 MET Chi-restraints excluded: chain EK residue 70 VAL Chi-restraints excluded: chain EK residue 86 ASP Chi-restraints excluded: chain EK residue 119 TYR Chi-restraints excluded: chain EK residue 183 THR Chi-restraints excluded: chain EK residue 188 VAL Chi-restraints excluded: chain Ed residue 38 THR Chi-restraints excluded: chain Ed residue 75 ASN Chi-restraints excluded: chain Ed residue 92 GLU Chi-restraints excluded: chain Ed residue 153 VAL Chi-restraints excluded: chain Ed residue 161 ILE Chi-restraints excluded: chain FC residue 64 LEU Chi-restraints excluded: chain FC residue 97 ASN Chi-restraints excluded: chain FC residue 134 VAL Chi-restraints excluded: chain FC residue 173 LYS Chi-restraints excluded: chain FC residue 180 THR Chi-restraints excluded: chain FC residue 188 ILE Chi-restraints excluded: chain FC residue 189 ASP Chi-restraints excluded: chain FC residue 211 LEU Chi-restraints excluded: chain FC residue 231 LEU Chi-restraints excluded: chain FC residue 233 VAL Chi-restraints excluded: chain FD residue 58 VAL Chi-restraints excluded: chain FD residue 63 THR Chi-restraints excluded: chain FD residue 69 ASN Chi-restraints excluded: chain FD residue 97 ARG Chi-restraints excluded: chain FD residue 108 VAL Chi-restraints excluded: chain FD residue 154 VAL Chi-restraints excluded: chain FH residue 293 SER Chi-restraints excluded: chain FH residue 317 ASN Chi-restraints excluded: chain FK residue 43 CYS Chi-restraints excluded: chain FK residue 46 ASP Chi-restraints excluded: chain FK residue 49 CYS Chi-restraints excluded: chain FK residue 70 VAL Chi-restraints excluded: chain FK residue 76 ILE Chi-restraints excluded: chain FK residue 81 SER Chi-restraints excluded: chain FK residue 86 ASP Chi-restraints excluded: chain FK residue 115 THR Chi-restraints excluded: chain FK residue 119 TYR Chi-restraints excluded: chain FK residue 141 SER Chi-restraints excluded: chain FK residue 161 SER Chi-restraints excluded: chain FK residue 175 SER Chi-restraints excluded: chain FK residue 180 VAL Chi-restraints excluded: chain FK residue 181 GLU Chi-restraints excluded: chain FK residue 188 VAL Chi-restraints excluded: chain Fd residue 38 THR Chi-restraints excluded: chain Fd residue 63 THR Chi-restraints excluded: chain Fd residue 123 THR Chi-restraints excluded: chain Fd residue 156 LEU Chi-restraints excluded: chain GC residue 99 LEU Chi-restraints excluded: chain GC residue 109 VAL Chi-restraints excluded: chain GC residue 116 THR Chi-restraints excluded: chain GC residue 134 VAL Chi-restraints excluded: chain GC residue 136 LYS Chi-restraints excluded: chain GC residue 173 LYS Chi-restraints excluded: chain GC residue 178 ILE Chi-restraints excluded: chain GC residue 189 ASP Chi-restraints excluded: chain GC residue 231 LEU Chi-restraints excluded: chain GC residue 234 THR Chi-restraints excluded: chain GC residue 239 GLU Chi-restraints excluded: chain GC residue 259 SER Chi-restraints excluded: chain GD residue 61 VAL Chi-restraints excluded: chain GD residue 63 THR Chi-restraints excluded: chain GD residue 86 ASP Chi-restraints excluded: chain GD residue 95 THR Chi-restraints excluded: chain GD residue 117 VAL Chi-restraints excluded: chain GD residue 126 GLU Chi-restraints excluded: chain GD residue 153 VAL Chi-restraints excluded: chain GK residue 46 ASP Chi-restraints excluded: chain GK residue 53 ILE Chi-restraints excluded: chain GK residue 58 THR Chi-restraints excluded: chain GK residue 75 LEU Chi-restraints excluded: chain GK residue 92 ASN Chi-restraints excluded: chain GK residue 116 VAL Chi-restraints excluded: chain GK residue 117 THR Chi-restraints excluded: chain GK residue 119 TYR Chi-restraints excluded: chain GK residue 137 SER Chi-restraints excluded: chain GK residue 168 TYR Chi-restraints excluded: chain GK residue 183 THR Chi-restraints excluded: chain Gd residue 40 LYS Chi-restraints excluded: chain Gd residue 82 ARG Chi-restraints excluded: chain Gd residue 85 VAL Chi-restraints excluded: chain Gd residue 117 VAL Chi-restraints excluded: chain Gd residue 121 ILE Chi-restraints excluded: chain Gd residue 161 ILE Chi-restraints excluded: chain HC residue 117 LEU Chi-restraints excluded: chain HC residue 126 ARG Chi-restraints excluded: chain HC residue 153 MET Chi-restraints excluded: chain HC residue 189 ASP Chi-restraints excluded: chain HC residue 211 LEU Chi-restraints excluded: chain HC residue 240 ILE Chi-restraints excluded: chain HC residue 257 VAL Chi-restraints excluded: chain HC residue 266 VAL Chi-restraints excluded: chain HD residue 54 GLU Chi-restraints excluded: chain HD residue 61 VAL Chi-restraints excluded: chain HD residue 63 THR Chi-restraints excluded: chain HD residue 69 ASN Chi-restraints excluded: chain HD residue 70 THR Chi-restraints excluded: chain HD residue 85 VAL Chi-restraints excluded: chain HD residue 86 ASP Chi-restraints excluded: chain HD residue 115 VAL Chi-restraints excluded: chain HD residue 130 GLU Chi-restraints excluded: chain HD residue 146 HIS Chi-restraints excluded: chain HH residue 284 VAL Chi-restraints excluded: chain HH residue 299 SER Chi-restraints excluded: chain HH residue 317 ASN Chi-restraints excluded: chain HH residue 318 LEU Chi-restraints excluded: chain HH residue 328 SER Chi-restraints excluded: chain HH residue 353 LYS Chi-restraints excluded: chain HK residue 46 ASP Chi-restraints excluded: chain HK residue 58 THR Chi-restraints excluded: chain HK residue 67 VAL Chi-restraints excluded: chain HK residue 91 LEU Chi-restraints excluded: chain HK residue 116 VAL Chi-restraints excluded: chain HK residue 119 TYR Chi-restraints excluded: chain HK residue 126 VAL Chi-restraints excluded: chain HK residue 168 TYR Chi-restraints excluded: chain HK residue 183 THR Chi-restraints excluded: chain Hd residue 54 GLU Chi-restraints excluded: chain Hd residue 91 ILE Chi-restraints excluded: chain Hd residue 117 VAL Chi-restraints excluded: chain Hd residue 123 THR Chi-restraints excluded: chain Hd residue 144 SER Chi-restraints excluded: chain Hd residue 153 VAL Chi-restraints excluded: chain IC residue 65 SER Chi-restraints excluded: chain IC residue 136 LYS Chi-restraints excluded: chain IC residue 149 GLN Chi-restraints excluded: chain IC residue 153 MET Chi-restraints excluded: chain IC residue 226 VAL Chi-restraints excluded: chain IC residue 231 LEU Chi-restraints excluded: chain IC residue 234 THR Chi-restraints excluded: chain IC residue 258 ASN Chi-restraints excluded: chain ID residue 43 GLU Chi-restraints excluded: chain ID residue 61 VAL Chi-restraints excluded: chain ID residue 63 THR Chi-restraints excluded: chain ID residue 70 THR Chi-restraints excluded: chain ID residue 78 ASN Chi-restraints excluded: chain ID residue 108 VAL Chi-restraints excluded: chain ID residue 115 VAL Chi-restraints excluded: chain ID residue 146 HIS Chi-restraints excluded: chain ID residue 154 VAL Chi-restraints excluded: chain IH residue 281 LEU Chi-restraints excluded: chain IH residue 288 VAL Chi-restraints excluded: chain IH residue 297 VAL Chi-restraints excluded: chain IH residue 311 LYS Chi-restraints excluded: chain IH residue 339 GLU Chi-restraints excluded: chain IH residue 359 VAL Chi-restraints excluded: chain IK residue 46 ASP Chi-restraints excluded: chain IK residue 70 VAL Chi-restraints excluded: chain IK residue 76 ILE Chi-restraints excluded: chain IK residue 119 TYR Chi-restraints excluded: chain IK residue 125 SER Chi-restraints excluded: chain IK residue 153 ILE Chi-restraints excluded: chain IK residue 159 LEU Chi-restraints excluded: chain IK residue 183 THR Chi-restraints excluded: chain Id residue 51 SER Chi-restraints excluded: chain Id residue 63 THR Chi-restraints excluded: chain Id residue 82 ARG Chi-restraints excluded: chain Id residue 138 GLN Chi-restraints excluded: chain Id residue 153 VAL Chi-restraints excluded: chain JC residue 127 ILE Chi-restraints excluded: chain JC residue 146 THR Chi-restraints excluded: chain JC residue 156 VAL Chi-restraints excluded: chain JC residue 173 LYS Chi-restraints excluded: chain JC residue 175 ILE Chi-restraints excluded: chain JC residue 181 GLU Chi-restraints excluded: chain JC residue 189 ASP Chi-restraints excluded: chain JC residue 190 GLN Chi-restraints excluded: chain JC residue 228 HIS Chi-restraints excluded: chain JC residue 231 LEU Chi-restraints excluded: chain JD residue 46 VAL Chi-restraints excluded: chain JD residue 54 GLU Chi-restraints excluded: chain JD residue 63 THR Chi-restraints excluded: chain JD residue 71 LEU Chi-restraints excluded: chain JD residue 100 LYS Chi-restraints excluded: chain JD residue 108 VAL Chi-restraints excluded: chain JD residue 115 VAL Chi-restraints excluded: chain JD residue 123 THR Chi-restraints excluded: chain JD residue 151 SER Chi-restraints excluded: chain JH residue 297 VAL Chi-restraints excluded: chain JH residue 309 ASN Chi-restraints excluded: chain JH residue 314 VAL Chi-restraints excluded: chain JH residue 317 ASN Chi-restraints excluded: chain JH residue 318 LEU Chi-restraints excluded: chain JH residue 345 VAL Chi-restraints excluded: chain JH residue 349 SER Chi-restraints excluded: chain JH residue 359 VAL Chi-restraints excluded: chain JK residue 46 ASP Chi-restraints excluded: chain JK residue 56 MET Chi-restraints excluded: chain JK residue 92 ASN Chi-restraints excluded: chain JK residue 111 LYS Chi-restraints excluded: chain JK residue 117 THR Chi-restraints excluded: chain JK residue 119 TYR Chi-restraints excluded: chain JK residue 181 GLU Chi-restraints excluded: chain JK residue 183 THR Chi-restraints excluded: chain Jd residue 43 GLU Chi-restraints excluded: chain Jd residue 117 VAL Chi-restraints excluded: chain Jd residue 154 VAL Chi-restraints excluded: chain Jd residue 161 ILE Chi-restraints excluded: chain KC residue 175 ILE Chi-restraints excluded: chain KC residue 190 GLN Chi-restraints excluded: chain KC residue 239 GLU Chi-restraints excluded: chain KC residue 246 VAL Chi-restraints excluded: chain KC residue 256 ASN Chi-restraints excluded: chain KD residue 27 LYS Chi-restraints excluded: chain KD residue 36 ASP Chi-restraints excluded: chain KD residue 46 VAL Chi-restraints excluded: chain KD residue 63 THR Chi-restraints excluded: chain KD residue 71 LEU Chi-restraints excluded: chain KD residue 85 VAL Chi-restraints excluded: chain KD residue 115 VAL Chi-restraints excluded: chain KD residue 119 ILE Chi-restraints excluded: chain KD residue 136 ASP Chi-restraints excluded: chain KD residue 153 VAL Chi-restraints excluded: chain KH residue 314 VAL Chi-restraints excluded: chain KH residue 317 ASN Chi-restraints excluded: chain KH residue 319 THR Chi-restraints excluded: chain KH residue 349 SER Chi-restraints excluded: chain KK residue 41 LEU Chi-restraints excluded: chain KK residue 46 ASP Chi-restraints excluded: chain KK residue 86 ASP Chi-restraints excluded: chain KK residue 182 ILE Chi-restraints excluded: chain KK residue 183 THR Chi-restraints excluded: chain Kd residue 43 GLU Chi-restraints excluded: chain Kd residue 75 ASN Chi-restraints excluded: chain Kd residue 85 VAL Chi-restraints excluded: chain Kd residue 161 ILE Chi-restraints excluded: chain LC residue 173 LYS Chi-restraints excluded: chain LC residue 180 THR Chi-restraints excluded: chain LC residue 257 VAL Chi-restraints excluded: chain LD residue 30 ILE Chi-restraints excluded: chain LD residue 61 VAL Chi-restraints excluded: chain LD residue 63 THR Chi-restraints excluded: chain LD residue 69 ASN Chi-restraints excluded: chain LD residue 71 LEU Chi-restraints excluded: chain LD residue 85 VAL Chi-restraints excluded: chain LD residue 108 VAL Chi-restraints excluded: chain LD residue 109 LEU Chi-restraints excluded: chain LD residue 115 VAL Chi-restraints excluded: chain LD residue 123 THR Chi-restraints excluded: chain LD residue 126 GLU Chi-restraints excluded: chain LH residue 286 GLU Chi-restraints excluded: chain LH residue 288 VAL Chi-restraints excluded: chain LH residue 293 SER Chi-restraints excluded: chain LH residue 311 LYS Chi-restraints excluded: chain LH residue 317 ASN Chi-restraints excluded: chain LH residue 322 SER Chi-restraints excluded: chain LH residue 336 HIS Chi-restraints excluded: chain LK residue 46 ASP Chi-restraints excluded: chain LK residue 67 VAL Chi-restraints excluded: chain LK residue 70 VAL Chi-restraints excluded: chain LK residue 76 ILE Chi-restraints excluded: chain LK residue 86 ASP Chi-restraints excluded: chain LK residue 153 ILE Chi-restraints excluded: chain LK residue 183 THR Chi-restraints excluded: chain Ld residue 63 THR Chi-restraints excluded: chain Ld residue 75 ASN Chi-restraints excluded: chain Ld residue 127 SER Chi-restraints excluded: chain Ld residue 154 VAL Chi-restraints excluded: chain MC residue 99 LEU Chi-restraints excluded: chain MC residue 134 VAL Chi-restraints excluded: chain MC residue 177 CYS Chi-restraints excluded: chain MC residue 201 ARG Chi-restraints excluded: chain MC residue 209 MET Chi-restraints excluded: chain MC residue 231 LEU Chi-restraints excluded: chain MC residue 246 VAL Chi-restraints excluded: chain MC residue 258 ASN Chi-restraints excluded: chain MD residue 30 ILE Chi-restraints excluded: chain MD residue 63 THR Chi-restraints excluded: chain MD residue 85 VAL Chi-restraints excluded: chain MD residue 95 THR Chi-restraints excluded: chain MD residue 108 VAL Chi-restraints excluded: chain MD residue 115 VAL Chi-restraints excluded: chain MD residue 117 VAL Chi-restraints excluded: chain MD residue 126 GLU Chi-restraints excluded: chain MD residue 146 HIS Chi-restraints excluded: chain MD residue 150 ASN Chi-restraints excluded: chain MH residue 288 VAL Chi-restraints excluded: chain MH residue 293 SER Chi-restraints excluded: chain MH residue 307 LEU Chi-restraints excluded: chain MH residue 317 ASN Chi-restraints excluded: chain MH residue 318 LEU Chi-restraints excluded: chain MH residue 328 SER Chi-restraints excluded: chain MH residue 336 HIS Chi-restraints excluded: chain MH residue 346 LEU Chi-restraints excluded: chain MK residue 46 ASP Chi-restraints excluded: chain MK residue 50 ASP Chi-restraints excluded: chain MK residue 92 ASN Chi-restraints excluded: chain MK residue 119 TYR Chi-restraints excluded: chain MK residue 183 THR Chi-restraints excluded: chain MK residue 188 VAL Chi-restraints excluded: chain Md residue 38 THR Chi-restraints excluded: chain Md residue 53 LEU Chi-restraints excluded: chain Md residue 75 ASN Chi-restraints excluded: chain Md residue 82 ARG Chi-restraints excluded: chain Md residue 126 GLU Chi-restraints excluded: chain Md residue 157 ARG Chi-restraints excluded: chain N residue 119 TYR Chi-restraints excluded: chain N residue 130 ASP Chi-restraints excluded: chain N residue 140 LEU Chi-restraints excluded: chain N residue 165 VAL Chi-restraints excluded: chain O residue 110 GLN Chi-restraints excluded: chain O residue 125 LEU Chi-restraints excluded: chain O residue 143 ILE Chi-restraints excluded: chain O residue 172 VAL Chi-restraints excluded: chain O residue 216 ASP Chi-restraints excluded: chain P residue 113 ASP Chi-restraints excluded: chain P residue 119 TYR Chi-restraints excluded: chain P residue 134 MET Chi-restraints excluded: chain P residue 140 LEU Chi-restraints excluded: chain Q residue 143 ILE Chi-restraints excluded: chain Q residue 162 THR Chi-restraints excluded: chain Q residue 196 ASN Chi-restraints excluded: chain Q residue 211 LYS Chi-restraints excluded: chain R residue 122 THR Chi-restraints excluded: chain R residue 124 THR Chi-restraints excluded: chain R residue 134 MET Chi-restraints excluded: chain R residue 143 ILE Chi-restraints excluded: chain R residue 182 SER Chi-restraints excluded: chain T residue 119 TYR Chi-restraints excluded: chain T residue 143 ILE Chi-restraints excluded: chain T residue 189 MET Chi-restraints excluded: chain T residue 196 ASN Chi-restraints excluded: chain U residue 100 ASP Chi-restraints excluded: chain U residue 134 MET Chi-restraints excluded: chain U residue 140 LEU Chi-restraints excluded: chain U residue 143 ILE Chi-restraints excluded: chain U residue 151 VAL Chi-restraints excluded: chain V residue 143 ILE Chi-restraints excluded: chain V residue 162 THR Chi-restraints excluded: chain V residue 169 THR Chi-restraints excluded: chain V residue 174 SER Chi-restraints excluded: chain W residue 131 LYS Chi-restraints excluded: chain W residue 143 ILE Chi-restraints excluded: chain W residue 155 LEU Chi-restraints excluded: chain W residue 162 THR Chi-restraints excluded: chain W residue 211 LYS Chi-restraints excluded: chain X residue 108 ASP Chi-restraints excluded: chain X residue 119 TYR Chi-restraints excluded: chain X residue 143 ILE Chi-restraints excluded: chain X residue 162 THR Chi-restraints excluded: chain Y residue 125 LEU Chi-restraints excluded: chain Y residue 126 ILE Chi-restraints excluded: chain Y residue 130 ASP Chi-restraints excluded: chain Y residue 165 VAL Chi-restraints excluded: chain Y residue 226 ASN Chi-restraints excluded: chain Z residue 109 LEU Chi-restraints excluded: chain Z residue 130 ASP Chi-restraints excluded: chain Z residue 143 ILE Chi-restraints excluded: chain Z residue 162 THR Chi-restraints excluded: chain Z residue 165 VAL Chi-restraints excluded: chain Z residue 181 LEU Chi-restraints excluded: chain Z residue 203 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1801 random chunks: chunk 1579 optimal weight: 6.9990 chunk 1663 optimal weight: 0.9990 chunk 1517 optimal weight: 3.9990 chunk 1617 optimal weight: 10.0000 chunk 1662 optimal weight: 0.5980 chunk 973 optimal weight: 30.0000 chunk 704 optimal weight: 2.9990 chunk 1270 optimal weight: 0.8980 chunk 496 optimal weight: 9.9990 chunk 1461 optimal weight: 0.9990 chunk 1529 optimal weight: 0.2980 overall best weight: 0.7584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** AC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** CC 190 GLN ** DC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** DD 69 ASN DK 72 GLN DK 87 GLN EC 86 GLN ** EC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ED 69 ASN ** EH 341 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** EH 356 GLN EK 108 GLN Ed 138 GLN FH 356 GLN GC 69 GLN HC 137 GLN HH 336 HIS ** IC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** IC 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** IC 149 GLN ** IC 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** IH 356 GLN Id 138 GLN LC 86 GLN Ld 138 GLN MH 341 GLN ** MK 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Md 32 ASN ** N 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 115 GLN O 141 ASN O 150 ASN ** Q 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 115 GLN Q 196 ASN ** S 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 226 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 177 HIS ** U 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 150 ASN ** V 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 156 ASN Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7296 moved from start: 0.3439 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.123 126538 Z= 0.197 Angle : 0.694 16.337 173154 Z= 0.342 Chirality : 0.040 0.346 21355 Planarity : 0.004 0.052 22853 Dihedral : 5.504 59.973 19850 Min Nonbonded Distance : 2.062 Molprobity Statistics. All-atom Clashscore : 15.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.48 % Favored : 94.52 % Rotamer: Outliers : 5.96 % Allowed : 32.25 % Favored : 61.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.01 (0.08), residues: 10816 helix: 1.29 (0.08), residues: 3835 sheet: -0.05 (0.11), residues: 2262 loop : -1.02 (0.09), residues: 4719 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.001 TRPDD 87 HIS 0.007 0.001 HISCH 336 PHE 0.039 0.001 PHEJK 155 TYR 0.031 0.002 TYRKK 123 ARG 0.010 0.000 ARGJC 263 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21632 Ramachandran restraints generated. 10816 Oldfield, 0 Emsley, 10816 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21632 Ramachandran restraints generated. 10816 Oldfield, 0 Emsley, 10816 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3379 residues out of total 9399 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 560 poor density : 2819 time to evaluate : 8.676 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: AC 77 LYS cc_start: 0.9438 (tttt) cc_final: 0.8871 (tttp) REVERT: AC 81 GLU cc_start: 0.8951 (mt-10) cc_final: 0.8607 (mm-30) REVERT: AC 123 GLN cc_start: 0.8924 (mm-40) cc_final: 0.8505 (mm-40) REVERT: AC 149 GLN cc_start: 0.8456 (mt0) cc_final: 0.8205 (mp10) REVERT: AC 157 LYS cc_start: 0.8145 (tptt) cc_final: 0.7879 (tppt) REVERT: AC 185 LYS cc_start: 0.9295 (mtmm) cc_final: 0.8811 (mttp) REVERT: AC 190 GLN cc_start: 0.8960 (OUTLIER) cc_final: 0.8734 (tm-30) REVERT: AC 256 ASN cc_start: 0.9434 (OUTLIER) cc_final: 0.8557 (p0) REVERT: AC 258 ASN cc_start: 0.9167 (m-40) cc_final: 0.8138 (p0) REVERT: AD 54 GLU cc_start: 0.8872 (mt-10) cc_final: 0.8413 (mp0) REVERT: AD 57 LYS cc_start: 0.9022 (mttt) cc_final: 0.8613 (mtmt) REVERT: AD 100 LYS cc_start: 0.9349 (mtpp) cc_final: 0.8895 (mtmt) REVERT: AD 105 ARG cc_start: 0.8787 (ttm110) cc_final: 0.8566 (ttm110) REVERT: AD 109 LEU cc_start: 0.9002 (tp) cc_final: 0.8421 (tt) REVERT: AD 124 LYS cc_start: 0.8710 (mmmt) cc_final: 0.8444 (mmmt) REVERT: AD 152 GLN cc_start: 0.9238 (mt0) cc_final: 0.8890 (mp10) REVERT: AH 278 ASN cc_start: 0.8246 (t0) cc_final: 0.7733 (t0) REVERT: AH 329 MET cc_start: 0.8581 (mtt) cc_final: 0.8320 (mtt) REVERT: AH 342 LYS cc_start: 0.9487 (pttt) cc_final: 0.9264 (ptmt) REVERT: AH 353 LYS cc_start: 0.8988 (tptp) cc_final: 0.8470 (tppp) REVERT: AK 55 LYS cc_start: 0.9131 (ttmm) cc_final: 0.8718 (tttp) REVERT: AK 59 ASP cc_start: 0.8888 (m-30) cc_final: 0.8541 (m-30) REVERT: AK 66 LYS cc_start: 0.8869 (ttmm) cc_final: 0.8601 (ttmm) REVERT: AK 100 ASN cc_start: 0.8337 (m-40) cc_final: 0.7929 (m-40) REVERT: AK 101 GLU cc_start: 0.8434 (pt0) cc_final: 0.8151 (pm20) REVERT: AK 107 LYS cc_start: 0.9112 (mttp) cc_final: 0.8835 (mmtm) REVERT: AK 122 LYS cc_start: 0.9289 (mttp) cc_final: 0.8377 (tptp) REVERT: AK 168 TYR cc_start: 0.8302 (t80) cc_final: 0.7928 (t80) REVERT: Ad 79 LEU cc_start: 0.9635 (tp) cc_final: 0.9429 (tp) REVERT: Ad 93 GLU cc_start: 0.8969 (mm-30) cc_final: 0.8440 (tp30) REVERT: Ad 126 GLU cc_start: 0.7519 (mp0) cc_final: 0.7313 (mp0) REVERT: Ad 130 GLU cc_start: 0.9109 (pm20) cc_final: 0.8507 (pm20) REVERT: BC 77 LYS cc_start: 0.9395 (tttt) cc_final: 0.8511 (tttp) REVERT: BC 81 GLU cc_start: 0.8649 (mt-10) cc_final: 0.8174 (mp0) REVERT: BC 85 LYS cc_start: 0.9356 (ttpp) cc_final: 0.8989 (ttpp) REVERT: BC 155 TYR cc_start: 0.8947 (t80) cc_final: 0.8704 (t80) REVERT: BC 182 ARG cc_start: 0.8944 (ttm110) cc_final: 0.8175 (ttm110) REVERT: BC 190 GLN cc_start: 0.9233 (tt0) cc_final: 0.8817 (tp40) REVERT: BC 199 ILE cc_start: 0.9407 (OUTLIER) cc_final: 0.9181 (mt) REVERT: BC 203 LYS cc_start: 0.9358 (ttpp) cc_final: 0.8867 (ttmm) REVERT: BC 228 HIS cc_start: 0.8330 (OUTLIER) cc_final: 0.7476 (p90) REVERT: BC 258 ASN cc_start: 0.8217 (OUTLIER) cc_final: 0.7497 (p0) REVERT: BD 35 ASP cc_start: 0.8293 (t0) cc_final: 0.8004 (t70) REVERT: BD 43 GLU cc_start: 0.8842 (tt0) cc_final: 0.8367 (mt-10) REVERT: BD 55 MET cc_start: 0.9145 (ttt) cc_final: 0.8677 (ttt) REVERT: BD 71 LEU cc_start: 0.9288 (tp) cc_final: 0.8945 (tt) REVERT: BD 79 LEU cc_start: 0.9336 (mt) cc_final: 0.8891 (mt) REVERT: BD 80 GLN cc_start: 0.9505 (mm110) cc_final: 0.8994 (mp10) REVERT: BD 87 TRP cc_start: 0.8785 (OUTLIER) cc_final: 0.8137 (t-100) REVERT: BD 97 ARG cc_start: 0.8896 (mmm160) cc_final: 0.8632 (mmm-85) REVERT: BH 278 ASN cc_start: 0.8249 (t0) cc_final: 0.7271 (t0) REVERT: BH 312 MET cc_start: 0.8665 (ptp) cc_final: 0.8301 (ptp) REVERT: BH 313 TYR cc_start: 0.9016 (m-80) cc_final: 0.8182 (m-80) REVERT: BH 339 GLU cc_start: 0.8064 (tt0) cc_final: 0.7089 (tt0) REVERT: BH 360 GLU cc_start: 0.8340 (mp0) cc_final: 0.7550 (mp0) REVERT: BK 122 LYS cc_start: 0.9248 (mttp) cc_final: 0.8668 (tptp) REVERT: BK 181 GLU cc_start: 0.8499 (OUTLIER) cc_final: 0.7555 (pm20) REVERT: Bd 55 MET cc_start: 0.9262 (tmm) cc_final: 0.9005 (tmm) REVERT: Bd 59 GLU cc_start: 0.9057 (mt-10) cc_final: 0.8481 (mt-10) REVERT: Bd 63 THR cc_start: 0.8724 (OUTLIER) cc_final: 0.8371 (p) REVERT: Bd 82 ARG cc_start: 0.8487 (OUTLIER) cc_final: 0.7904 (mtp85) REVERT: Bd 93 GLU cc_start: 0.8865 (tt0) cc_final: 0.8271 (tm-30) REVERT: Bd 114 SER cc_start: 0.8673 (m) cc_final: 0.8296 (t) REVERT: Bd 126 GLU cc_start: 0.8797 (tt0) cc_final: 0.8120 (tt0) REVERT: Bd 127 SER cc_start: 0.9193 (OUTLIER) cc_final: 0.8905 (p) REVERT: Bd 134 ASP cc_start: 0.8906 (p0) cc_final: 0.8421 (p0) REVERT: Bd 138 GLN cc_start: 0.8974 (tt0) cc_final: 0.8678 (tt0) REVERT: Bd 157 ARG cc_start: 0.9166 (OUTLIER) cc_final: 0.8827 (mtt90) REVERT: CC 77 LYS cc_start: 0.9230 (tttt) cc_final: 0.8829 (tttp) REVERT: CC 81 GLU cc_start: 0.8551 (mt-10) cc_final: 0.8027 (mt-10) REVERT: CC 85 LYS cc_start: 0.9698 (ttmt) cc_final: 0.9156 (mtmm) REVERT: CC 86 GLN cc_start: 0.9139 (mm-40) cc_final: 0.8071 (mm-40) REVERT: CC 95 ASP cc_start: 0.8871 (t0) cc_final: 0.8468 (t0) REVERT: CC 123 GLN cc_start: 0.9417 (mt0) cc_final: 0.9073 (mp10) REVERT: CC 136 LYS cc_start: 0.9278 (mtmm) cc_final: 0.8917 (mtmm) REVERT: CC 141 ILE cc_start: 0.9080 (tp) cc_final: 0.8703 (pt) REVERT: CC 155 TYR cc_start: 0.8977 (t80) cc_final: 0.8709 (t80) REVERT: CC 181 GLU cc_start: 0.8558 (tm-30) cc_final: 0.8302 (tm-30) REVERT: CC 182 ARG cc_start: 0.8566 (ttm110) cc_final: 0.8131 (ttm110) REVERT: CC 185 LYS cc_start: 0.8921 (mtmm) cc_final: 0.8412 (mtmm) REVERT: CC 203 LYS cc_start: 0.9264 (ttpp) cc_final: 0.9050 (mtpp) REVERT: CC 225 TYR cc_start: 0.7977 (t80) cc_final: 0.7653 (t80) REVERT: CC 234 THR cc_start: 0.8605 (OUTLIER) cc_final: 0.8232 (p) REVERT: CD 27 LYS cc_start: 0.9123 (mmmm) cc_final: 0.8865 (mmtp) REVERT: CD 54 GLU cc_start: 0.8446 (mt-10) cc_final: 0.7603 (mt-10) REVERT: CD 68 ASP cc_start: 0.9381 (p0) cc_final: 0.9091 (p0) REVERT: CD 100 LYS cc_start: 0.9398 (OUTLIER) cc_final: 0.9193 (ttpp) REVERT: CD 105 ARG cc_start: 0.8979 (ttm110) cc_final: 0.8550 (tpp80) REVERT: CD 119 ILE cc_start: 0.9185 (mm) cc_final: 0.8859 (pt) REVERT: CD 123 THR cc_start: 0.9029 (OUTLIER) cc_final: 0.8619 (p) REVERT: CD 124 LYS cc_start: 0.9306 (mtmm) cc_final: 0.8817 (mmmt) REVERT: CD 126 GLU cc_start: 0.8790 (tp30) cc_final: 0.7917 (tm-30) REVERT: CH 278 ASN cc_start: 0.8028 (t0) cc_final: 0.7004 (t0) REVERT: CH 279 ASP cc_start: 0.9134 (p0) cc_final: 0.8685 (p0) REVERT: CH 286 GLU cc_start: 0.8915 (mm-30) cc_final: 0.8371 (mt-10) REVERT: CH 297 VAL cc_start: 0.9416 (OUTLIER) cc_final: 0.8984 (m) REVERT: CH 311 LYS cc_start: 0.9465 (mmtm) cc_final: 0.9106 (mmmm) REVERT: CH 312 MET cc_start: 0.8639 (ptp) cc_final: 0.8385 (ptp) REVERT: CH 313 TYR cc_start: 0.9325 (m-80) cc_final: 0.8979 (m-80) REVERT: CH 329 MET cc_start: 0.8029 (mtt) cc_final: 0.7607 (mtt) REVERT: CH 339 GLU cc_start: 0.8606 (tt0) cc_final: 0.8143 (tt0) REVERT: CH 360 GLU cc_start: 0.8298 (mp0) cc_final: 0.7960 (mp0) REVERT: CK 63 LYS cc_start: 0.9128 (mtpp) cc_final: 0.8830 (mtmm) REVERT: CK 66 LYS cc_start: 0.9109 (tptm) cc_final: 0.8680 (tppt) REVERT: CK 86 ASP cc_start: 0.8800 (p0) cc_final: 0.8470 (p0) REVERT: CK 96 TYR cc_start: 0.8760 (m-80) cc_final: 0.8390 (m-80) REVERT: CK 101 GLU cc_start: 0.8425 (pt0) cc_final: 0.8074 (pm20) REVERT: CK 107 LYS cc_start: 0.9536 (mtmt) cc_final: 0.9249 (mttp) REVERT: CK 108 GLN cc_start: 0.9334 (mm-40) cc_final: 0.9034 (mm-40) REVERT: CK 157 GLN cc_start: 0.8875 (pt0) cc_final: 0.8022 (pm20) REVERT: Cd 43 GLU cc_start: 0.8632 (pp20) cc_final: 0.8209 (pp20) REVERT: Cd 55 MET cc_start: 0.9336 (tmm) cc_final: 0.9040 (tmm) REVERT: Cd 59 GLU cc_start: 0.9050 (mt-10) cc_final: 0.8758 (mt-10) REVERT: Cd 152 GLN cc_start: 0.9089 (mp10) cc_final: 0.8643 (mm-40) REVERT: Cd 155 GLU cc_start: 0.7052 (pt0) cc_final: 0.6616 (pt0) REVERT: DC 86 GLN cc_start: 0.9026 (mm-40) cc_final: 0.8021 (mm-40) REVERT: DC 112 GLU cc_start: 0.8087 (tt0) cc_final: 0.7850 (tt0) REVERT: DC 133 LYS cc_start: 0.8764 (tttm) cc_final: 0.8556 (tttm) REVERT: DC 136 LYS cc_start: 0.9166 (mtmt) cc_final: 0.8902 (mtmt) REVERT: DC 181 GLU cc_start: 0.8868 (tm-30) cc_final: 0.8179 (tm-30) REVERT: DC 182 ARG cc_start: 0.8393 (ttm110) cc_final: 0.7978 (ttm110) REVERT: DC 185 LYS cc_start: 0.8820 (ptpp) cc_final: 0.8182 (mtmm) REVERT: DC 190 GLN cc_start: 0.8913 (tm-30) cc_final: 0.8516 (tm-30) REVERT: DC 203 LYS cc_start: 0.9609 (ttpp) cc_final: 0.9308 (ttmm) REVERT: DC 214 LYS cc_start: 0.9281 (ttpt) cc_final: 0.8444 (ttmm) REVERT: DD 40 LYS cc_start: 0.8345 (tttt) cc_final: 0.7876 (tttm) REVERT: DD 43 GLU cc_start: 0.8517 (mt-10) cc_final: 0.7134 (mt-10) REVERT: DD 54 GLU cc_start: 0.8419 (mt-10) cc_final: 0.8182 (mt-10) REVERT: DD 55 MET cc_start: 0.8636 (ttp) cc_final: 0.7989 (ttp) REVERT: DD 59 GLU cc_start: 0.7802 (mt-10) cc_final: 0.7241 (mt-10) REVERT: DD 68 ASP cc_start: 0.8937 (p0) cc_final: 0.8497 (p0) REVERT: DD 124 LYS cc_start: 0.8556 (mmmt) cc_final: 0.8002 (mmmt) REVERT: DD 134 ASP cc_start: 0.9145 (t0) cc_final: 0.8597 (t0) REVERT: DD 141 LYS cc_start: 0.9149 (mmmt) cc_final: 0.8937 (mmmt) REVERT: DH 278 ASN cc_start: 0.8765 (t0) cc_final: 0.7999 (t0) REVERT: DH 286 GLU cc_start: 0.8599 (OUTLIER) cc_final: 0.7983 (mt-10) REVERT: DH 356 GLN cc_start: 0.9117 (mt0) cc_final: 0.8901 (mt0) REVERT: DK 62 LYS cc_start: 0.9571 (mttt) cc_final: 0.9036 (mtmt) REVERT: DK 101 GLU cc_start: 0.8878 (tm-30) cc_final: 0.8506 (tm-30) REVERT: DK 129 GLU cc_start: 0.8799 (tp30) cc_final: 0.8276 (tm-30) REVERT: DK 168 TYR cc_start: 0.8626 (t80) cc_final: 0.8260 (t80) REVERT: Dd 53 LEU cc_start: 0.9036 (mm) cc_final: 0.8828 (mm) REVERT: Dd 54 GLU cc_start: 0.8405 (pp20) cc_final: 0.7607 (pp20) REVERT: Dd 55 MET cc_start: 0.9252 (tmm) cc_final: 0.8405 (tmm) REVERT: Dd 59 GLU cc_start: 0.8878 (mt-10) cc_final: 0.8519 (mt-10) REVERT: Dd 114 SER cc_start: 0.9209 (p) cc_final: 0.8531 (m) REVERT: Dd 132 LEU cc_start: 0.9631 (mt) cc_final: 0.9428 (mm) REVERT: Dd 136 ASP cc_start: 0.9000 (t0) cc_final: 0.8683 (t0) REVERT: Dd 138 GLN cc_start: 0.9278 (tt0) cc_final: 0.8703 (tt0) REVERT: EC 65 SER cc_start: 0.8953 (m) cc_final: 0.8473 (p) REVERT: EC 86 GLN cc_start: 0.9338 (mm-40) cc_final: 0.8965 (mm110) REVERT: EC 123 GLN cc_start: 0.9203 (mm-40) cc_final: 0.8859 (mm-40) REVERT: EC 129 ASP cc_start: 0.8553 (t70) cc_final: 0.8253 (t70) REVERT: EC 149 GLN cc_start: 0.9118 (mt0) cc_final: 0.8858 (mt0) REVERT: EC 199 ILE cc_start: 0.8708 (mt) cc_final: 0.8393 (mt) REVERT: EC 218 MET cc_start: 0.8546 (mtp) cc_final: 0.8250 (ttm) REVERT: EC 244 ASP cc_start: 0.8735 (OUTLIER) cc_final: 0.8212 (t70) REVERT: EC 258 ASN cc_start: 0.8532 (OUTLIER) cc_final: 0.7322 (p0) REVERT: ED 35 ASP cc_start: 0.8312 (t0) cc_final: 0.8090 (t0) REVERT: ED 50 ASP cc_start: 0.8998 (p0) cc_final: 0.8598 (p0) REVERT: ED 54 GLU cc_start: 0.8707 (mt-10) cc_final: 0.8377 (mp0) REVERT: ED 55 MET cc_start: 0.9218 (tpp) cc_final: 0.9014 (tpp) REVERT: ED 126 GLU cc_start: 0.8503 (tp30) cc_final: 0.8215 (tm-30) REVERT: ED 136 ASP cc_start: 0.8541 (t70) cc_final: 0.8252 (t0) REVERT: ED 141 LYS cc_start: 0.9146 (mmmt) cc_final: 0.8845 (mmmt) REVERT: EH 278 ASN cc_start: 0.7305 (t0) cc_final: 0.6730 (t0) REVERT: EH 354 VAL cc_start: 0.9353 (t) cc_final: 0.9151 (m) REVERT: EH 355 MET cc_start: 0.9113 (mtp) cc_final: 0.8736 (mtp) REVERT: EH 356 GLN cc_start: 0.9368 (mt0) cc_final: 0.9158 (mt0) REVERT: EK 56 MET cc_start: 0.8582 (OUTLIER) cc_final: 0.7877 (ptp) REVERT: EK 65 ILE cc_start: 0.9023 (mm) cc_final: 0.8583 (mm) REVERT: EK 66 LYS cc_start: 0.8822 (tptm) cc_final: 0.8619 (tptm) REVERT: EK 147 GLN cc_start: 0.9293 (tp40) cc_final: 0.8939 (tp40) REVERT: EK 168 TYR cc_start: 0.8509 (t80) cc_final: 0.8219 (t80) REVERT: EK 181 GLU cc_start: 0.6741 (pm20) cc_final: 0.6369 (pm20) REVERT: Ed 32 ASN cc_start: 0.9412 (m110) cc_final: 0.9030 (m110) REVERT: Ed 52 MET cc_start: 0.9380 (mmm) cc_final: 0.9164 (mmm) REVERT: Ed 59 GLU cc_start: 0.9229 (mt-10) cc_final: 0.8616 (mt-10) REVERT: Ed 152 GLN cc_start: 0.8897 (mp10) cc_final: 0.8583 (mp10) REVERT: FC 61 GLU cc_start: 0.8009 (tm-30) cc_final: 0.7552 (tm-30) REVERT: FC 86 GLN cc_start: 0.9309 (mm-40) cc_final: 0.8492 (mm-40) REVERT: FC 123 GLN cc_start: 0.9130 (mm-40) cc_final: 0.8700 (mm-40) REVERT: FC 124 SER cc_start: 0.9473 (m) cc_final: 0.9031 (p) REVERT: FC 136 LYS cc_start: 0.8599 (mtmm) cc_final: 0.8353 (ptpp) REVERT: FC 155 TYR cc_start: 0.9155 (t80) cc_final: 0.8871 (t80) REVERT: FC 157 LYS cc_start: 0.7995 (tptt) cc_final: 0.7701 (tppt) REVERT: FC 182 ARG cc_start: 0.8331 (ttm110) cc_final: 0.7832 (ttm110) REVERT: FC 211 LEU cc_start: 0.9621 (OUTLIER) cc_final: 0.9318 (tt) REVERT: FD 27 LYS cc_start: 0.9112 (mmmm) cc_final: 0.8757 (mptt) REVERT: FD 54 GLU cc_start: 0.8924 (OUTLIER) cc_final: 0.8576 (mp0) REVERT: FD 59 GLU cc_start: 0.8481 (pp20) cc_final: 0.8204 (tm-30) REVERT: FD 71 LEU cc_start: 0.9171 (tp) cc_final: 0.8471 (tt) REVERT: FD 95 THR cc_start: 0.8704 (p) cc_final: 0.8485 (p) REVERT: FD 111 LYS cc_start: 0.8469 (mmtm) cc_final: 0.8203 (pttm) REVERT: FD 133 ARG cc_start: 0.8592 (ttt-90) cc_final: 0.8162 (ttm-80) REVERT: FH 278 ASN cc_start: 0.7692 (t0) cc_final: 0.7378 (t0) REVERT: FH 309 ASN cc_start: 0.9513 (OUTLIER) cc_final: 0.9205 (p0) REVERT: FH 329 MET cc_start: 0.8039 (mtt) cc_final: 0.7682 (mtt) REVERT: FH 339 GLU cc_start: 0.8925 (tt0) cc_final: 0.8482 (tt0) REVERT: FH 355 MET cc_start: 0.9015 (mtm) cc_final: 0.8737 (mtp) REVERT: FK 55 LYS cc_start: 0.9344 (ttmm) cc_final: 0.8882 (ttmm) REVERT: FK 59 ASP cc_start: 0.8888 (m-30) cc_final: 0.8584 (m-30) REVERT: FK 76 ILE cc_start: 0.9413 (OUTLIER) cc_final: 0.9196 (mt) REVERT: FK 86 ASP cc_start: 0.9068 (OUTLIER) cc_final: 0.8790 (p0) REVERT: FK 100 ASN cc_start: 0.8478 (m-40) cc_final: 0.6806 (m-40) REVERT: FK 101 GLU cc_start: 0.8695 (tp30) cc_final: 0.8299 (tp30) REVERT: FK 107 LYS cc_start: 0.8899 (mmtm) cc_final: 0.8608 (mptt) REVERT: FK 123 TYR cc_start: 0.8141 (t80) cc_final: 0.7935 (t80) REVERT: FK 129 GLU cc_start: 0.8566 (tp30) cc_final: 0.8164 (tm-30) REVERT: FK 157 GLN cc_start: 0.8594 (pt0) cc_final: 0.8013 (pm20) REVERT: FK 180 VAL cc_start: 0.9099 (OUTLIER) cc_final: 0.8789 (p) REVERT: FK 181 GLU cc_start: 0.8415 (OUTLIER) cc_final: 0.7931 (pm20) REVERT: Fd 32 ASN cc_start: 0.9448 (m110) cc_final: 0.8870 (p0) REVERT: Fd 59 GLU cc_start: 0.9232 (mt-10) cc_final: 0.9019 (mt-10) REVERT: Fd 138 GLN cc_start: 0.9192 (tt0) cc_final: 0.8933 (tt0) REVERT: Fd 156 LEU cc_start: 0.9541 (OUTLIER) cc_final: 0.9309 (tt) REVERT: GC 77 LYS cc_start: 0.9550 (tttt) cc_final: 0.8765 (tttm) REVERT: GC 81 GLU cc_start: 0.8669 (mt-10) cc_final: 0.8276 (mp0) REVERT: GC 136 LYS cc_start: 0.9024 (OUTLIER) cc_final: 0.8473 (mmmm) REVERT: GC 155 TYR cc_start: 0.8899 (t80) cc_final: 0.8343 (t80) REVERT: GC 179 TYR cc_start: 0.9067 (m-10) cc_final: 0.8845 (m-10) REVERT: GC 182 ARG cc_start: 0.8443 (ttm110) cc_final: 0.7869 (ttm110) REVERT: GC 185 LYS cc_start: 0.8986 (mtmm) cc_final: 0.8729 (mttp) REVERT: GC 190 GLN cc_start: 0.8383 (tm-30) cc_final: 0.7888 (tm-30) REVERT: GC 203 LYS cc_start: 0.9418 (ttpp) cc_final: 0.9137 (ttmm) REVERT: GC 258 ASN cc_start: 0.9258 (m-40) cc_final: 0.8498 (p0) REVERT: GD 26 LYS cc_start: 0.8961 (ptmt) cc_final: 0.8330 (ptpt) REVERT: GD 27 LYS cc_start: 0.9010 (mttp) cc_final: 0.8443 (mmmt) REVERT: GD 43 GLU cc_start: 0.8634 (mt-10) cc_final: 0.7875 (mt-10) REVERT: GD 105 ARG cc_start: 0.8600 (ttm110) cc_final: 0.8231 (mtm180) REVERT: GD 130 GLU cc_start: 0.9106 (mt-10) cc_final: 0.8852 (mm-30) REVERT: GD 136 ASP cc_start: 0.8302 (t70) cc_final: 0.7817 (t0) REVERT: GD 137 TYR cc_start: 0.8828 (t80) cc_final: 0.8043 (t80) REVERT: GH 312 MET cc_start: 0.8106 (ptp) cc_final: 0.7712 (ptp) REVERT: GH 329 MET cc_start: 0.8831 (mtt) cc_final: 0.8591 (mtt) REVERT: GH 338 TYR cc_start: 0.9473 (m-80) cc_final: 0.9223 (m-80) REVERT: GH 341 GLN cc_start: 0.8769 (mm110) cc_final: 0.8547 (mm-40) REVERT: GK 62 LYS cc_start: 0.9176 (mttt) cc_final: 0.8932 (mttp) REVERT: GK 72 GLN cc_start: 0.9082 (mt0) cc_final: 0.8840 (mt0) REVERT: GK 83 LEU cc_start: 0.9249 (mt) cc_final: 0.8843 (mp) REVERT: GK 91 LEU cc_start: 0.9373 (mt) cc_final: 0.9146 (tp) REVERT: GK 96 TYR cc_start: 0.8914 (m-80) cc_final: 0.7952 (m-80) REVERT: GK 107 LYS cc_start: 0.9182 (ttmt) cc_final: 0.8778 (mtmt) REVERT: GK 147 GLN cc_start: 0.9111 (mm110) cc_final: 0.8782 (mm110) REVERT: GK 157 GLN cc_start: 0.9189 (pt0) cc_final: 0.8388 (pm20) REVERT: Gd 36 ASP cc_start: 0.8832 (t0) cc_final: 0.7648 (t0) REVERT: Gd 52 MET cc_start: 0.8519 (OUTLIER) cc_final: 0.8196 (ttm) REVERT: Gd 82 ARG cc_start: 0.8653 (OUTLIER) cc_final: 0.8044 (mmm-85) REVERT: Gd 126 GLU cc_start: 0.8791 (tp30) cc_final: 0.8518 (tt0) REVERT: Gd 138 GLN cc_start: 0.9023 (tt0) cc_final: 0.8334 (tt0) REVERT: HC 77 LYS cc_start: 0.9367 (tttt) cc_final: 0.8927 (ttmt) REVERT: HC 128 SER cc_start: 0.9498 (t) cc_final: 0.8916 (m) REVERT: HC 136 LYS cc_start: 0.8675 (mtmm) cc_final: 0.8014 (mtmm) REVERT: HC 155 TYR cc_start: 0.9101 (t80) cc_final: 0.8266 (t80) REVERT: HC 203 LYS cc_start: 0.9517 (ttpp) cc_final: 0.9211 (ttpp) REVERT: HC 211 LEU cc_start: 0.9560 (tp) cc_final: 0.9302 (tp) REVERT: HC 214 LYS cc_start: 0.9169 (ttmm) cc_final: 0.8105 (ttmm) REVERT: HC 220 MET cc_start: 0.8944 (mtt) cc_final: 0.8637 (mmm) REVERT: HC 263 ARG cc_start: 0.8516 (mmm160) cc_final: 0.8299 (mmm-85) REVERT: HD 54 GLU cc_start: 0.8589 (OUTLIER) cc_final: 0.7899 (mp0) REVERT: HD 55 MET cc_start: 0.9241 (ttp) cc_final: 0.8859 (ttt) REVERT: HD 82 ARG cc_start: 0.8905 (tpp80) cc_final: 0.8479 (tpp80) REVERT: HD 100 LYS cc_start: 0.9280 (pttt) cc_final: 0.9074 (pttp) REVERT: HD 126 GLU cc_start: 0.8885 (tm-30) cc_final: 0.8546 (tm-30) REVERT: HD 131 ILE cc_start: 0.9549 (mm) cc_final: 0.9166 (mm) REVERT: HD 142 LYS cc_start: 0.9384 (mmmm) cc_final: 0.9142 (mmmm) REVERT: HH 278 ASN cc_start: 0.8714 (t160) cc_final: 0.7101 (t0) REVERT: HH 313 TYR cc_start: 0.9210 (m-80) cc_final: 0.7965 (m-80) REVERT: HH 339 GLU cc_start: 0.8891 (tt0) cc_final: 0.8269 (tt0) REVERT: HH 341 GLN cc_start: 0.9040 (mm-40) cc_final: 0.8593 (mm-40) REVERT: HH 342 LYS cc_start: 0.9261 (ptpt) cc_final: 0.8781 (ptpp) REVERT: HH 353 LYS cc_start: 0.9157 (OUTLIER) cc_final: 0.8737 (mtpp) REVERT: HH 360 GLU cc_start: 0.8817 (mp0) cc_final: 0.8182 (mp0) REVERT: HK 56 MET cc_start: 0.8881 (ptp) cc_final: 0.8506 (ptp) REVERT: HK 101 GLU cc_start: 0.8468 (OUTLIER) cc_final: 0.8101 (pm20) REVERT: HK 107 LYS cc_start: 0.9463 (mttp) cc_final: 0.9154 (mttm) REVERT: HK 129 GLU cc_start: 0.8845 (tp30) cc_final: 0.8550 (tm-30) REVERT: HK 147 GLN cc_start: 0.9195 (mm-40) cc_final: 0.8658 (mm110) REVERT: Hd 54 GLU cc_start: 0.8725 (OUTLIER) cc_final: 0.8342 (pp20) REVERT: Hd 55 MET cc_start: 0.9491 (tmm) cc_final: 0.9156 (tmm) REVERT: Hd 114 SER cc_start: 0.8629 (m) cc_final: 0.8407 (m) REVERT: Hd 123 THR cc_start: 0.8963 (OUTLIER) cc_final: 0.8456 (t) REVERT: Hd 126 GLU cc_start: 0.8841 (pm20) cc_final: 0.8593 (pm20) REVERT: Hd 130 GLU cc_start: 0.7959 (pm20) cc_final: 0.7510 (pm20) REVERT: IC 133 LYS cc_start: 0.9206 (tttm) cc_final: 0.8771 (tttp) REVERT: IC 149 GLN cc_start: 0.8864 (mt0) cc_final: 0.8293 (pm20) REVERT: IC 155 TYR cc_start: 0.8941 (t80) cc_final: 0.8648 (t80) REVERT: IC 179 TYR cc_start: 0.9131 (m-10) cc_final: 0.8322 (m-10) REVERT: IC 182 ARG cc_start: 0.8409 (ttm110) cc_final: 0.7750 (ttm110) REVERT: IC 185 LYS cc_start: 0.9224 (mtmm) cc_final: 0.8862 (mtmm) REVERT: IC 212 TYR cc_start: 0.9424 (t80) cc_final: 0.9114 (t80) REVERT: IC 258 ASN cc_start: 0.7844 (OUTLIER) cc_final: 0.7435 (p0) REVERT: ID 26 LYS cc_start: 0.8749 (ptmt) cc_final: 0.8308 (ptpt) REVERT: ID 40 LYS cc_start: 0.8938 (tttp) cc_final: 0.8450 (tttp) REVERT: ID 43 GLU cc_start: 0.9107 (OUTLIER) cc_final: 0.8604 (mt-10) REVERT: ID 50 ASP cc_start: 0.8543 (p0) cc_final: 0.8103 (p0) REVERT: ID 52 MET cc_start: 0.9183 (tpp) cc_final: 0.8872 (tpp) REVERT: ID 54 GLU cc_start: 0.8751 (mt-10) cc_final: 0.8220 (mp0) REVERT: ID 78 ASN cc_start: 0.9440 (OUTLIER) cc_final: 0.9049 (t0) REVERT: ID 109 LEU cc_start: 0.9359 (mm) cc_final: 0.8673 (mp) REVERT: ID 146 HIS cc_start: 0.8090 (OUTLIER) cc_final: 0.7130 (m-70) REVERT: IH 278 ASN cc_start: 0.8894 (t0) cc_final: 0.8351 (t0) REVERT: IH 281 LEU cc_start: 0.9336 (OUTLIER) cc_final: 0.8895 (mm) REVERT: IH 297 VAL cc_start: 0.9377 (OUTLIER) cc_final: 0.7868 (m) REVERT: IH 339 GLU cc_start: 0.8898 (OUTLIER) cc_final: 0.8397 (tt0) REVERT: IH 355 MET cc_start: 0.8746 (mtp) cc_final: 0.8271 (mtm) REVERT: IH 360 GLU cc_start: 0.8529 (mp0) cc_final: 0.7984 (mp0) REVERT: IK 100 ASN cc_start: 0.8572 (m-40) cc_final: 0.7892 (m110) REVERT: IK 101 GLU cc_start: 0.8419 (pt0) cc_final: 0.8099 (pm20) REVERT: IK 107 LYS cc_start: 0.9094 (mmtm) cc_final: 0.8730 (mptt) REVERT: IK 108 GLN cc_start: 0.9015 (mm-40) cc_final: 0.8659 (mm-40) REVERT: IK 122 LYS cc_start: 0.9430 (mttp) cc_final: 0.8696 (tptp) REVERT: IK 145 TRP cc_start: 0.9301 (t-100) cc_final: 0.9016 (t-100) REVERT: IK 168 TYR cc_start: 0.8615 (t80) cc_final: 0.8299 (t80) REVERT: IK 181 GLU cc_start: 0.6648 (pm20) cc_final: 0.5710 (pm20) REVERT: Id 55 MET cc_start: 0.9421 (tmm) cc_final: 0.9067 (tmm) REVERT: Id 59 GLU cc_start: 0.9392 (mt-10) cc_final: 0.9104 (mt-10) REVERT: Id 63 THR cc_start: 0.9353 (OUTLIER) cc_final: 0.9076 (p) REVERT: Id 80 GLN cc_start: 0.9140 (mm-40) cc_final: 0.8742 (mm110) REVERT: Id 82 ARG cc_start: 0.8257 (OUTLIER) cc_final: 0.6317 (mtp85) REVERT: JC 77 LYS cc_start: 0.9513 (tttt) cc_final: 0.8852 (ttpp) REVERT: JC 86 GLN cc_start: 0.9429 (mm-40) cc_final: 0.8623 (mm-40) REVERT: JC 95 ASP cc_start: 0.9016 (t0) cc_final: 0.8573 (t0) REVERT: JC 123 GLN cc_start: 0.9034 (mt0) cc_final: 0.8697 (mp10) REVERT: JC 133 LYS cc_start: 0.8956 (tttm) cc_final: 0.8552 (tppt) REVERT: JC 155 TYR cc_start: 0.9169 (t80) cc_final: 0.7882 (t80) REVERT: JC 185 LYS cc_start: 0.9129 (mtmm) cc_final: 0.8322 (mtmm) REVERT: JC 214 LYS cc_start: 0.9120 (ttpt) cc_final: 0.8577 (ttmm) REVERT: JC 220 MET cc_start: 0.9562 (mtt) cc_final: 0.9096 (mtt) REVERT: JC 259 SER cc_start: 0.9526 (p) cc_final: 0.9138 (p) REVERT: JD 40 LYS cc_start: 0.8823 (tttt) cc_final: 0.8375 (mtpp) REVERT: JD 43 GLU cc_start: 0.8642 (mt-10) cc_final: 0.7935 (mt-10) REVERT: JD 54 GLU cc_start: 0.8428 (mp0) cc_final: 0.7997 (mm-30) REVERT: JD 55 MET cc_start: 0.8613 (ttp) cc_final: 0.7907 (ttt) REVERT: JD 59 GLU cc_start: 0.7703 (mt-10) cc_final: 0.6997 (mt-10) REVERT: JD 80 GLN cc_start: 0.9187 (mm110) cc_final: 0.8967 (mm110) REVERT: JD 92 GLU cc_start: 0.8945 (pm20) cc_final: 0.8640 (pm20) REVERT: JD 95 THR cc_start: 0.9029 (p) cc_final: 0.8394 (p) REVERT: JD 100 LYS cc_start: 0.9386 (OUTLIER) cc_final: 0.8968 (ptmm) REVERT: JD 106 PHE cc_start: 0.8866 (t80) cc_final: 0.8367 (t80) REVERT: JH 278 ASN cc_start: 0.7826 (t0) cc_final: 0.7397 (t0) REVERT: JH 286 GLU cc_start: 0.8647 (mm-30) cc_final: 0.8367 (mm-30) REVERT: JH 297 VAL cc_start: 0.9397 (OUTLIER) cc_final: 0.9071 (m) REVERT: JH 341 GLN cc_start: 0.8276 (mm-40) cc_final: 0.7804 (mm110) REVERT: JH 355 MET cc_start: 0.9284 (mmm) cc_final: 0.8858 (mmm) REVERT: JH 360 GLU cc_start: 0.8246 (mp0) cc_final: 0.7804 (mp0) REVERT: JK 62 LYS cc_start: 0.9174 (mttm) cc_final: 0.8904 (mtmp) REVERT: JK 96 TYR cc_start: 0.8814 (m-80) cc_final: 0.7961 (m-80) REVERT: JK 100 ASN cc_start: 0.8070 (m-40) cc_final: 0.7558 (m110) REVERT: JK 107 LYS cc_start: 0.9245 (mttm) cc_final: 0.9043 (mmtm) REVERT: JK 108 GLN cc_start: 0.9204 (mm-40) cc_final: 0.8596 (mm110) REVERT: JK 122 LYS cc_start: 0.8488 (tmmt) cc_final: 0.8076 (tptp) REVERT: JK 168 TYR cc_start: 0.8817 (t80) cc_final: 0.8452 (t80) REVERT: Jd 41 LEU cc_start: 0.9703 (mt) cc_final: 0.9467 (mt) REVERT: Jd 126 GLU cc_start: 0.8712 (mm-30) cc_final: 0.7900 (mm-30) REVERT: Jd 130 GLU cc_start: 0.8982 (mm-30) cc_final: 0.8448 (tm-30) REVERT: Jd 138 GLN cc_start: 0.9298 (tt0) cc_final: 0.8999 (tt0) REVERT: Jd 150 ASN cc_start: 0.8778 (p0) cc_final: 0.8384 (p0) REVERT: Jd 152 GLN cc_start: 0.8473 (mp10) cc_final: 0.8272 (mm-40) REVERT: KC 85 LYS cc_start: 0.9241 (ttpp) cc_final: 0.8799 (ptpp) REVERT: KC 86 GLN cc_start: 0.9358 (mm-40) cc_final: 0.8435 (mm-40) REVERT: KC 136 LYS cc_start: 0.8715 (mtmm) cc_final: 0.8420 (mtmm) REVERT: KC 137 GLN cc_start: 0.7954 (mm-40) cc_final: 0.7732 (tp40) REVERT: KC 182 ARG cc_start: 0.8312 (ttm110) cc_final: 0.7746 (ttm-80) REVERT: KC 190 GLN cc_start: 0.8914 (OUTLIER) cc_final: 0.8258 (tm-30) REVERT: KC 203 LYS cc_start: 0.9322 (ttpp) cc_final: 0.9032 (ttpp) REVERT: KC 209 MET cc_start: 0.9332 (mtm) cc_final: 0.9040 (mtm) REVERT: KC 220 MET cc_start: 0.9065 (mtt) cc_final: 0.8779 (mmt) REVERT: KC 239 GLU cc_start: 0.8633 (OUTLIER) cc_final: 0.8034 (pp20) REVERT: KD 40 LYS cc_start: 0.8981 (tttt) cc_final: 0.8210 (tttp) REVERT: KD 43 GLU cc_start: 0.8858 (mt-10) cc_final: 0.8416 (mt-10) REVERT: KD 57 LYS cc_start: 0.9011 (mttt) cc_final: 0.8772 (mttt) REVERT: KD 80 GLN cc_start: 0.9364 (mm-40) cc_final: 0.9108 (mm-40) REVERT: KD 124 LYS cc_start: 0.9019 (mtpp) cc_final: 0.8623 (mmtt) REVERT: KD 133 ARG cc_start: 0.9175 (ttt-90) cc_final: 0.8914 (ttt90) REVERT: KH 278 ASN cc_start: 0.8400 (t0) cc_final: 0.8025 (t0) REVERT: KH 302 ASP cc_start: 0.8948 (t0) cc_final: 0.8523 (t70) REVERT: KH 311 LYS cc_start: 0.9412 (mttm) cc_final: 0.9168 (mttm) REVERT: KH 339 GLU cc_start: 0.8489 (tt0) cc_final: 0.7744 (tt0) REVERT: KH 355 MET cc_start: 0.8991 (mtp) cc_final: 0.8041 (mtp) REVERT: KH 358 LYS cc_start: 0.8196 (mptt) cc_final: 0.7982 (mmtt) REVERT: KK 62 LYS cc_start: 0.9490 (mttt) cc_final: 0.9086 (mtmm) REVERT: KK 72 GLN cc_start: 0.8756 (mt0) cc_final: 0.8211 (mt0) REVERT: KK 74 TYR cc_start: 0.8214 (m-80) cc_final: 0.7927 (m-80) REVERT: KK 86 ASP cc_start: 0.9070 (OUTLIER) cc_final: 0.8730 (p0) REVERT: KK 107 LYS cc_start: 0.9167 (mttp) cc_final: 0.8752 (mmtm) REVERT: KK 128 ARG cc_start: 0.9047 (OUTLIER) cc_final: 0.8621 (tmt170) REVERT: KK 155 PHE cc_start: 0.9312 (m-80) cc_final: 0.9058 (m-80) REVERT: KK 163 LYS cc_start: 0.9607 (mtpp) cc_final: 0.9294 (mtpp) REVERT: KK 168 TYR cc_start: 0.8109 (t80) cc_final: 0.7534 (t80) REVERT: KK 181 GLU cc_start: 0.7627 (pm20) cc_final: 0.6928 (pm20) REVERT: Kd 52 MET cc_start: 0.8907 (tpp) cc_final: 0.8523 (tmm) REVERT: Kd 59 GLU cc_start: 0.9222 (mt-10) cc_final: 0.8175 (mt-10) REVERT: Kd 77 TYR cc_start: 0.8365 (t80) cc_final: 0.8106 (t80) REVERT: Kd 138 GLN cc_start: 0.8977 (tt0) cc_final: 0.8718 (tt0) REVERT: LC 65 SER cc_start: 0.8917 (m) cc_final: 0.8480 (p) REVERT: LC 77 LYS cc_start: 0.9377 (tttt) cc_final: 0.8225 (tttp) REVERT: LC 81 GLU cc_start: 0.8520 (mp0) cc_final: 0.8138 (mp0) REVERT: LC 106 LEU cc_start: 0.9008 (tp) cc_final: 0.8705 (tp) REVERT: LC 123 GLN cc_start: 0.9036 (mt0) cc_final: 0.8614 (mp10) REVERT: LC 136 LYS cc_start: 0.8998 (mtpp) cc_final: 0.8625 (mtmt) REVERT: LC 149 GLN cc_start: 0.8566 (mt0) cc_final: 0.8108 (mp10) REVERT: LC 185 LYS cc_start: 0.9470 (mtmm) cc_final: 0.9183 (mtmm) REVERT: LC 209 MET cc_start: 0.9149 (mtt) cc_final: 0.8532 (mpp) REVERT: LC 212 TYR cc_start: 0.9290 (t80) cc_final: 0.9018 (t80) REVERT: LD 26 LYS cc_start: 0.8927 (ptmt) cc_final: 0.8389 (ptpt) REVERT: LD 50 ASP cc_start: 0.8862 (p0) cc_final: 0.8386 (p0) REVERT: LD 54 GLU cc_start: 0.8445 (mt-10) cc_final: 0.7924 (mp0) REVERT: LD 71 LEU cc_start: 0.9299 (OUTLIER) cc_final: 0.8863 (tt) REVERT: LD 155 GLU cc_start: 0.8090 (pt0) cc_final: 0.7144 (pt0) REVERT: LH 278 ASN cc_start: 0.7765 (t0) cc_final: 0.7502 (t0) REVERT: LH 317 ASN cc_start: 0.9299 (OUTLIER) cc_final: 0.9020 (p0) REVERT: LH 335 THR cc_start: 0.8856 (m) cc_final: 0.7875 (p) REVERT: LH 355 MET cc_start: 0.8924 (mtp) cc_final: 0.8706 (mtp) REVERT: LK 59 ASP cc_start: 0.9251 (m-30) cc_final: 0.8926 (m-30) REVERT: LK 107 LYS cc_start: 0.9232 (mttp) cc_final: 0.8846 (mmtm) REVERT: LK 122 LYS cc_start: 0.9499 (mttm) cc_final: 0.8800 (tptp) REVERT: Ld 55 MET cc_start: 0.9267 (tmm) cc_final: 0.9010 (ppp) REVERT: Ld 59 GLU cc_start: 0.8618 (mt-10) cc_final: 0.8088 (mt-10) REVERT: Ld 63 THR cc_start: 0.9237 (OUTLIER) cc_final: 0.8885 (p) REVERT: Ld 80 GLN cc_start: 0.9220 (tp40) cc_final: 0.8137 (pt0) REVERT: Ld 126 GLU cc_start: 0.8305 (tp30) cc_final: 0.7867 (tp30) REVERT: Ld 130 GLU cc_start: 0.8862 (mm-30) cc_final: 0.8350 (mm-30) REVERT: MC 65 SER cc_start: 0.9209 (m) cc_final: 0.8854 (p) REVERT: MC 69 GLN cc_start: 0.8286 (pm20) cc_final: 0.8051 (pm20) REVERT: MC 77 LYS cc_start: 0.9390 (tttt) cc_final: 0.9093 (tttp) REVERT: MC 90 LEU cc_start: 0.9711 (mt) cc_final: 0.9434 (mp) REVERT: MC 94 TYR cc_start: 0.9565 (m-80) cc_final: 0.9170 (m-80) REVERT: MC 123 GLN cc_start: 0.9032 (mt0) cc_final: 0.8618 (mt0) REVERT: MC 153 MET cc_start: 0.9044 (OUTLIER) cc_final: 0.8631 (mtp) REVERT: MC 182 ARG cc_start: 0.8629 (ttm110) cc_final: 0.8422 (ttm110) REVERT: MC 201 ARG cc_start: 0.9105 (OUTLIER) cc_final: 0.7774 (mtt90) REVERT: MC 203 LYS cc_start: 0.9598 (ttpp) cc_final: 0.9235 (ttmm) REVERT: MC 214 LYS cc_start: 0.9279 (ttpt) cc_final: 0.8752 (ttmm) REVERT: MC 258 ASN cc_start: 0.9084 (OUTLIER) cc_final: 0.8523 (p0) REVERT: MD 62 ILE cc_start: 0.9480 (mm) cc_final: 0.8990 (mt) REVERT: MD 78 ASN cc_start: 0.9070 (m-40) cc_final: 0.8804 (t0) REVERT: MD 79 LEU cc_start: 0.9558 (mt) cc_final: 0.9134 (tt) REVERT: MD 106 PHE cc_start: 0.8652 (t80) cc_final: 0.8369 (t80) REVERT: MD 124 LYS cc_start: 0.8911 (mtmm) cc_final: 0.8600 (mmmt) REVERT: MD 126 GLU cc_start: 0.7811 (OUTLIER) cc_final: 0.7220 (tp30) REVERT: MD 131 ILE cc_start: 0.9611 (mt) cc_final: 0.9276 (mt) REVERT: MD 152 GLN cc_start: 0.9152 (mt0) cc_final: 0.8551 (pp30) REVERT: MH 278 ASN cc_start: 0.8890 (t0) cc_final: 0.8546 (t0) REVERT: MH 286 GLU cc_start: 0.9197 (mm-30) cc_final: 0.8764 (mp0) REVERT: MH 336 HIS cc_start: 0.8013 (OUTLIER) cc_final: 0.7293 (m-70) REVERT: MH 358 LYS cc_start: 0.8403 (mptt) cc_final: 0.7976 (mmtp) REVERT: MK 50 ASP cc_start: 0.8193 (OUTLIER) cc_final: 0.7733 (p0) REVERT: MK 122 LYS cc_start: 0.9116 (mttp) cc_final: 0.8793 (tppp) REVERT: MK 129 GLU cc_start: 0.8833 (tp30) cc_final: 0.8484 (tm-30) REVERT: MK 181 GLU cc_start: 0.7493 (pm20) cc_final: 0.6808 (pm20) REVERT: Md 54 GLU cc_start: 0.8252 (pp20) cc_final: 0.7870 (pp20) REVERT: Md 55 MET cc_start: 0.9743 (tmm) cc_final: 0.9305 (ppp) REVERT: Md 75 ASN cc_start: 0.8628 (OUTLIER) cc_final: 0.8364 (p0) REVERT: Md 93 GLU cc_start: 0.8850 (mm-30) cc_final: 0.8509 (tp30) REVERT: Md 105 ARG cc_start: 0.8757 (mtm110) cc_final: 0.8308 (ttp-110) REVERT: Md 125 ASP cc_start: 0.8709 (t0) cc_final: 0.8279 (t0) REVERT: Md 126 GLU cc_start: 0.7591 (OUTLIER) cc_final: 0.7123 (mp0) REVERT: Md 141 LYS cc_start: 0.8775 (mtmm) cc_final: 0.8333 (mtmm) REVERT: Md 157 ARG cc_start: 0.8615 (OUTLIER) cc_final: 0.7905 (mtt-85) REVERT: N 104 LYS cc_start: 0.9012 (tptt) cc_final: 0.8727 (tptp) REVERT: N 111 LYS cc_start: 0.9358 (tttm) cc_final: 0.9063 (tptp) REVERT: N 115 GLN cc_start: 0.8654 (tt0) cc_final: 0.8433 (tp40) REVERT: N 118 GLU cc_start: 0.8508 (tp30) cc_final: 0.8172 (tp30) REVERT: N 131 LYS cc_start: 0.9057 (mttt) cc_final: 0.8627 (mtmm) REVERT: N 136 SER cc_start: 0.9481 (t) cc_final: 0.9160 (p) REVERT: N 178 LYS cc_start: 0.8346 (mtmt) cc_final: 0.7971 (mttt) REVERT: N 180 LYS cc_start: 0.9228 (mtmt) cc_final: 0.8629 (ttpp) REVERT: N 183 GLN cc_start: 0.8184 (tp40) cc_final: 0.7642 (tp40) REVERT: N 206 GLU cc_start: 0.8894 (tp30) cc_final: 0.8369 (tp30) REVERT: O 111 LYS cc_start: 0.9387 (tppp) cc_final: 0.9080 (tppp) REVERT: O 113 ASP cc_start: 0.7485 (t70) cc_final: 0.7132 (t0) REVERT: O 131 LYS cc_start: 0.8737 (mttm) cc_final: 0.8406 (mttp) REVERT: O 132 TYR cc_start: 0.8431 (m-80) cc_final: 0.7874 (m-10) REVERT: O 134 MET cc_start: 0.6675 (mtm) cc_final: 0.6467 (mtt) REVERT: O 180 LYS cc_start: 0.9454 (mtmt) cc_final: 0.8874 (ttpt) REVERT: O 217 ASN cc_start: 0.8376 (m-40) cc_final: 0.8163 (m-40) REVERT: P 110 GLN cc_start: 0.8560 (tt0) cc_final: 0.8268 (tt0) REVERT: P 113 ASP cc_start: 0.8184 (p0) cc_final: 0.7982 (p0) REVERT: P 131 LYS cc_start: 0.8686 (mtpp) cc_final: 0.8297 (mtmm) REVERT: P 132 TYR cc_start: 0.8771 (m-10) cc_final: 0.8405 (m-10) REVERT: P 134 MET cc_start: 0.8124 (OUTLIER) cc_final: 0.7862 (mmm) REVERT: P 149 ASN cc_start: 0.9367 (m-40) cc_final: 0.9121 (m110) REVERT: P 156 ASN cc_start: 0.9285 (m-40) cc_final: 0.8990 (m110) REVERT: P 170 ASP cc_start: 0.7206 (p0) cc_final: 0.6498 (p0) REVERT: P 171 ASN cc_start: 0.9173 (p0) cc_final: 0.8883 (p0) REVERT: P 172 VAL cc_start: 0.9276 (t) cc_final: 0.8897 (p) REVERT: P 178 LYS cc_start: 0.8824 (mttt) cc_final: 0.8337 (mttp) REVERT: P 180 LYS cc_start: 0.9522 (mtmt) cc_final: 0.8841 (ttpt) REVERT: P 201 LYS cc_start: 0.8848 (mmtt) cc_final: 0.8528 (mmmt) REVERT: P 217 ASN cc_start: 0.8702 (m-40) cc_final: 0.8323 (m-40) REVERT: Q 104 LYS cc_start: 0.9189 (tppt) cc_final: 0.8705 (mmtm) REVERT: Q 134 MET cc_start: 0.7871 (mtm) cc_final: 0.7033 (mtm) REVERT: Q 140 LEU cc_start: 0.8928 (mt) cc_final: 0.8592 (mm) REVERT: Q 156 ASN cc_start: 0.8975 (m-40) cc_final: 0.8618 (m110) REVERT: Q 180 LYS cc_start: 0.9466 (mtmt) cc_final: 0.8995 (pttp) REVERT: Q 185 GLN cc_start: 0.8700 (mt0) cc_final: 0.8292 (mt0) REVERT: Q 196 ASN cc_start: 0.9324 (OUTLIER) cc_final: 0.8898 (t0) REVERT: R 110 GLN cc_start: 0.8698 (tp40) cc_final: 0.8396 (tt0) REVERT: R 113 ASP cc_start: 0.8704 (p0) cc_final: 0.8278 (p0) REVERT: R 131 LYS cc_start: 0.9163 (mtpp) cc_final: 0.8780 (tmtt) REVERT: R 134 MET cc_start: 0.8553 (OUTLIER) cc_final: 0.8095 (mtm) REVERT: R 142 GLU cc_start: 0.5997 (mm-30) cc_final: 0.5549 (mm-30) REVERT: R 145 TYR cc_start: 0.8865 (p90) cc_final: 0.8427 (p90) REVERT: R 149 ASN cc_start: 0.9245 (m-40) cc_final: 0.8919 (m110) REVERT: R 180 LYS cc_start: 0.9377 (mtmt) cc_final: 0.8667 (ttpp) REVERT: R 182 SER cc_start: 0.9297 (OUTLIER) cc_final: 0.8189 (t) REVERT: R 183 GLN cc_start: 0.8965 (tp40) cc_final: 0.8646 (tp40) REVERT: R 201 LYS cc_start: 0.8797 (mmpt) cc_final: 0.8298 (mmpt) REVERT: R 206 GLU cc_start: 0.8894 (tp30) cc_final: 0.8533 (tm-30) REVERT: S 104 LYS cc_start: 0.8995 (tptt) cc_final: 0.8662 (tppt) REVERT: S 119 TYR cc_start: 0.7616 (t80) cc_final: 0.7320 (t80) REVERT: S 131 LYS cc_start: 0.8761 (mtpp) cc_final: 0.8414 (mttp) REVERT: S 149 ASN cc_start: 0.9130 (m110) cc_final: 0.8868 (m110) REVERT: S 156 ASN cc_start: 0.8859 (m110) cc_final: 0.8535 (m110) REVERT: S 170 ASP cc_start: 0.8637 (p0) cc_final: 0.8325 (p0) REVERT: S 178 LYS cc_start: 0.8654 (mtmt) cc_final: 0.8401 (mtmm) REVERT: S 179 ARG cc_start: 0.9127 (ttp80) cc_final: 0.8804 (tmm-80) REVERT: S 183 GLN cc_start: 0.8400 (tp40) cc_final: 0.7804 (tp40) REVERT: S 185 GLN cc_start: 0.8602 (mt0) cc_final: 0.7858 (mm110) REVERT: S 206 GLU cc_start: 0.8614 (tp30) cc_final: 0.7948 (tp30) REVERT: S 210 ASP cc_start: 0.8680 (p0) cc_final: 0.8358 (p0) REVERT: T 131 LYS cc_start: 0.8683 (mttp) cc_final: 0.8220 (mtpp) REVERT: T 142 GLU cc_start: 0.6952 (mm-30) cc_final: 0.6535 (tp30) REVERT: T 169 THR cc_start: 0.8445 (p) cc_final: 0.8233 (p) REVERT: T 170 ASP cc_start: 0.6475 (p0) cc_final: 0.5944 (p0) REVERT: T 171 ASN cc_start: 0.8979 (p0) cc_final: 0.8758 (p0) REVERT: T 180 LYS cc_start: 0.9065 (mtmt) cc_final: 0.8530 (ttpt) REVERT: T 196 ASN cc_start: 0.9111 (OUTLIER) cc_final: 0.8466 (t0) REVERT: T 206 GLU cc_start: 0.8346 (tp30) cc_final: 0.7970 (tm-30) REVERT: T 221 HIS cc_start: 0.8275 (OUTLIER) cc_final: 0.7869 (t70) REVERT: U 113 ASP cc_start: 0.8461 (p0) cc_final: 0.8235 (p0) REVERT: U 131 LYS cc_start: 0.9134 (mttm) cc_final: 0.8323 (tttp) REVERT: U 134 MET cc_start: 0.7887 (OUTLIER) cc_final: 0.7468 (mpp) REVERT: U 156 ASN cc_start: 0.9369 (m110) cc_final: 0.9068 (m110) REVERT: U 171 ASN cc_start: 0.9165 (p0) cc_final: 0.8647 (p0) REVERT: U 178 LYS cc_start: 0.8825 (mtmt) cc_final: 0.8194 (mttt) REVERT: U 180 LYS cc_start: 0.9458 (mtmt) cc_final: 0.8928 (ttpt) REVERT: U 183 GLN cc_start: 0.8593 (tp40) cc_final: 0.7710 (tp40) REVERT: U 206 GLU cc_start: 0.8952 (tp30) cc_final: 0.8422 (tp30) REVERT: U 210 ASP cc_start: 0.8941 (p0) cc_final: 0.8551 (p0) REVERT: U 217 ASN cc_start: 0.9205 (m-40) cc_final: 0.8731 (t0) REVERT: V 115 GLN cc_start: 0.9024 (tt0) cc_final: 0.8615 (mt0) REVERT: V 134 MET cc_start: 0.7875 (mpt) cc_final: 0.6821 (mpp) REVERT: V 142 GLU cc_start: 0.6584 (mm-30) cc_final: 0.6284 (mm-30) REVERT: V 171 ASN cc_start: 0.9382 (p0) cc_final: 0.9106 (p0) REVERT: V 178 LYS cc_start: 0.9253 (mtmt) cc_final: 0.8611 (mtmm) REVERT: V 180 LYS cc_start: 0.9468 (mtmt) cc_final: 0.9176 (ttpt) REVERT: V 204 LYS cc_start: 0.9097 (tmtt) cc_final: 0.8839 (tptm) REVERT: V 217 ASN cc_start: 0.8798 (m-40) cc_final: 0.8316 (m-40) REVERT: W 131 LYS cc_start: 0.8850 (OUTLIER) cc_final: 0.8381 (mtpp) REVERT: W 132 TYR cc_start: 0.8066 (m-80) cc_final: 0.7749 (m-10) REVERT: W 145 TYR cc_start: 0.8439 (p90) cc_final: 0.8038 (p90) REVERT: W 156 ASN cc_start: 0.9293 (m-40) cc_final: 0.8931 (m110) REVERT: W 170 ASP cc_start: 0.8397 (p0) cc_final: 0.7526 (p0) REVERT: W 178 LYS cc_start: 0.8376 (mtmt) cc_final: 0.7852 (mttt) REVERT: W 180 LYS cc_start: 0.9415 (mtmt) cc_final: 0.8909 (ttpt) REVERT: W 183 GLN cc_start: 0.8623 (tp40) cc_final: 0.8264 (tp40) REVERT: W 196 ASN cc_start: 0.9187 (OUTLIER) cc_final: 0.8880 (t0) REVERT: W 201 LYS cc_start: 0.8780 (mmtt) cc_final: 0.8260 (mmmt) REVERT: W 204 LYS cc_start: 0.9029 (tmtt) cc_final: 0.8536 (tptt) REVERT: W 206 GLU cc_start: 0.8311 (tp30) cc_final: 0.7915 (tp30) REVERT: W 210 ASP cc_start: 0.8850 (p0) cc_final: 0.8434 (p0) REVERT: W 211 LYS cc_start: 0.9327 (mtmt) cc_final: 0.9098 (mtpp) REVERT: W 217 ASN cc_start: 0.8475 (m-40) cc_final: 0.8134 (m-40) REVERT: X 104 LYS cc_start: 0.9416 (tptt) cc_final: 0.9191 (tptp) REVERT: X 113 ASP cc_start: 0.8511 (p0) cc_final: 0.8172 (p0) REVERT: X 115 GLN cc_start: 0.9030 (tt0) cc_final: 0.8662 (tt0) REVERT: X 131 LYS cc_start: 0.8820 (mtpp) cc_final: 0.8481 (tptt) REVERT: X 132 TYR cc_start: 0.8566 (m-10) cc_final: 0.7873 (m-10) REVERT: X 142 GLU cc_start: 0.7208 (mm-30) cc_final: 0.6789 (mm-30) REVERT: X 149 ASN cc_start: 0.9301 (m-40) cc_final: 0.8544 (m110) REVERT: X 170 ASP cc_start: 0.8722 (p0) cc_final: 0.8079 (p0) REVERT: X 178 LYS cc_start: 0.9123 (mttt) cc_final: 0.8759 (mttm) REVERT: X 180 LYS cc_start: 0.9357 (mtmt) cc_final: 0.8370 (ttpp) REVERT: X 183 GLN cc_start: 0.8889 (tp-100) cc_final: 0.8590 (tp40) REVERT: X 204 LYS cc_start: 0.9208 (tmtt) cc_final: 0.8902 (tptt) REVERT: X 206 GLU cc_start: 0.8831 (tp30) cc_final: 0.8174 (tm-30) REVERT: Y 110 GLN cc_start: 0.8865 (tp40) cc_final: 0.8399 (tt0) REVERT: Y 149 ASN cc_start: 0.9220 (m110) cc_final: 0.8963 (m-40) REVERT: Y 170 ASP cc_start: 0.7790 (p0) cc_final: 0.7082 (p0) REVERT: Y 178 LYS cc_start: 0.8179 (mtmt) cc_final: 0.7207 (mttp) REVERT: Y 180 LYS cc_start: 0.9509 (mtmt) cc_final: 0.8738 (ttpt) REVERT: Y 183 GLN cc_start: 0.8718 (tp40) cc_final: 0.8229 (tp-100) REVERT: Y 196 ASN cc_start: 0.9336 (t0) cc_final: 0.8840 (t0) REVERT: Y 208 TYR cc_start: 0.8545 (m-80) cc_final: 0.8180 (m-10) REVERT: Y 210 ASP cc_start: 0.8727 (p0) cc_final: 0.8440 (p0) REVERT: Y 225 GLN cc_start: 0.8800 (mt0) cc_final: 0.8505 (mt0) REVERT: Z 104 LYS cc_start: 0.9559 (tptt) cc_final: 0.9349 (tppt) REVERT: Z 113 ASP cc_start: 0.8389 (p0) cc_final: 0.8028 (p0) REVERT: Z 118 GLU cc_start: 0.8514 (tp30) cc_final: 0.8079 (tp30) REVERT: Z 131 LYS cc_start: 0.9104 (mtpp) cc_final: 0.8571 (tptt) REVERT: Z 132 TYR cc_start: 0.8821 (m-80) cc_final: 0.7947 (m-80) REVERT: Z 142 GLU cc_start: 0.6745 (mm-30) cc_final: 0.6449 (mm-30) REVERT: Z 149 ASN cc_start: 0.9308 (m-40) cc_final: 0.8826 (m110) REVERT: Z 170 ASP cc_start: 0.7886 (p0) cc_final: 0.7271 (p0) REVERT: Z 180 LYS cc_start: 0.9433 (mtmt) cc_final: 0.8856 (ttpt) REVERT: Z 181 LEU cc_start: 0.9548 (OUTLIER) cc_final: 0.9245 (tm) REVERT: Z 204 LYS cc_start: 0.9394 (tmtt) cc_final: 0.9038 (tptp) outliers start: 560 outliers final: 426 residues processed: 3195 average time/residue: 1.0514 time to fit residues: 5744.0962 Evaluate side-chains 3216 residues out of total 9399 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 498 poor density : 2718 time to evaluate : 8.535 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AC residue 190 GLN Chi-restraints excluded: chain AC residue 211 LEU Chi-restraints excluded: chain AC residue 229 THR Chi-restraints excluded: chain AC residue 231 LEU Chi-restraints excluded: chain AC residue 256 ASN Chi-restraints excluded: chain AD residue 58 VAL Chi-restraints excluded: chain AD residue 108 VAL Chi-restraints excluded: chain AH residue 284 VAL Chi-restraints excluded: chain AH residue 288 VAL Chi-restraints excluded: chain AH residue 317 ASN Chi-restraints excluded: chain AH residue 345 VAL Chi-restraints excluded: chain AK residue 46 ASP Chi-restraints excluded: chain AK residue 86 ASP Chi-restraints excluded: chain AK residue 115 THR Chi-restraints excluded: chain AK residue 119 TYR Chi-restraints excluded: chain AK residue 188 VAL Chi-restraints excluded: chain Ad residue 63 THR Chi-restraints excluded: chain Ad residue 95 THR Chi-restraints excluded: chain Ad residue 117 VAL Chi-restraints excluded: chain BC residue 97 ASN Chi-restraints excluded: chain BC residue 143 THR Chi-restraints excluded: chain BC residue 189 ASP Chi-restraints excluded: chain BC residue 199 ILE Chi-restraints excluded: chain BC residue 228 HIS Chi-restraints excluded: chain BC residue 229 THR Chi-restraints excluded: chain BC residue 257 VAL Chi-restraints excluded: chain BC residue 258 ASN Chi-restraints excluded: chain BC residue 259 SER Chi-restraints excluded: chain BD residue 63 THR Chi-restraints excluded: chain BD residue 68 ASP Chi-restraints excluded: chain BD residue 85 VAL Chi-restraints excluded: chain BD residue 87 TRP Chi-restraints excluded: chain BD residue 115 VAL Chi-restraints excluded: chain BD residue 121 ILE Chi-restraints excluded: chain BD residue 151 SER Chi-restraints excluded: chain BD residue 153 VAL Chi-restraints excluded: chain BH residue 288 VAL Chi-restraints excluded: chain BH residue 296 LEU Chi-restraints excluded: chain BH residue 298 VAL Chi-restraints excluded: chain BH residue 299 SER Chi-restraints excluded: chain BH residue 319 THR Chi-restraints excluded: chain BH residue 340 MET Chi-restraints excluded: chain BK residue 46 ASP Chi-restraints excluded: chain BK residue 55 LYS Chi-restraints excluded: chain BK residue 76 ILE Chi-restraints excluded: chain BK residue 86 ASP Chi-restraints excluded: chain BK residue 88 SER Chi-restraints excluded: chain BK residue 117 THR Chi-restraints excluded: chain BK residue 119 TYR Chi-restraints excluded: chain BK residue 134 LEU Chi-restraints excluded: chain BK residue 167 SER Chi-restraints excluded: chain BK residue 175 SER Chi-restraints excluded: chain BK residue 181 GLU Chi-restraints excluded: chain BK residue 183 THR Chi-restraints excluded: chain Bd residue 51 SER Chi-restraints excluded: chain Bd residue 63 THR Chi-restraints excluded: chain Bd residue 78 ASN Chi-restraints excluded: chain Bd residue 82 ARG Chi-restraints excluded: chain Bd residue 91 ILE Chi-restraints excluded: chain Bd residue 92 GLU Chi-restraints excluded: chain Bd residue 117 VAL Chi-restraints excluded: chain Bd residue 118 LEU Chi-restraints excluded: chain Bd residue 127 SER Chi-restraints excluded: chain Bd residue 157 ARG Chi-restraints excluded: chain CC residue 116 THR Chi-restraints excluded: chain CC residue 127 ILE Chi-restraints excluded: chain CC residue 228 HIS Chi-restraints excluded: chain CC residue 231 LEU Chi-restraints excluded: chain CC residue 234 THR Chi-restraints excluded: chain CC residue 255 LEU Chi-restraints excluded: chain CC residue 258 ASN Chi-restraints excluded: chain CD residue 40 LYS Chi-restraints excluded: chain CD residue 61 VAL Chi-restraints excluded: chain CD residue 63 THR Chi-restraints excluded: chain CD residue 85 VAL Chi-restraints excluded: chain CD residue 95 THR Chi-restraints excluded: chain CD residue 100 LYS Chi-restraints excluded: chain CD residue 115 VAL Chi-restraints excluded: chain CD residue 117 VAL Chi-restraints excluded: chain CD residue 123 THR Chi-restraints excluded: chain CD residue 154 VAL Chi-restraints excluded: chain CH residue 288 VAL Chi-restraints excluded: chain CH residue 297 VAL Chi-restraints excluded: chain CH residue 314 VAL Chi-restraints excluded: chain CH residue 316 THR Chi-restraints excluded: chain CH residue 317 ASN Chi-restraints excluded: chain CH residue 318 LEU Chi-restraints excluded: chain CH residue 319 THR Chi-restraints excluded: chain CH residue 359 VAL Chi-restraints excluded: chain CK residue 41 LEU Chi-restraints excluded: chain CK residue 43 CYS Chi-restraints excluded: chain CK residue 46 ASP Chi-restraints excluded: chain CK residue 117 THR Chi-restraints excluded: chain CK residue 122 LYS Chi-restraints excluded: chain CK residue 183 THR Chi-restraints excluded: chain Cd residue 34 SER Chi-restraints excluded: chain Cd residue 58 VAL Chi-restraints excluded: chain Cd residue 63 THR Chi-restraints excluded: chain Cd residue 85 VAL Chi-restraints excluded: chain Cd residue 128 LEU Chi-restraints excluded: chain Cd residue 153 VAL Chi-restraints excluded: chain DC residue 143 THR Chi-restraints excluded: chain DC residue 173 LYS Chi-restraints excluded: chain DC residue 180 THR Chi-restraints excluded: chain DC residue 231 LEU Chi-restraints excluded: chain DC residue 239 GLU Chi-restraints excluded: chain DC residue 258 ASN Chi-restraints excluded: chain DD residue 30 ILE Chi-restraints excluded: chain DD residue 31 ASN Chi-restraints excluded: chain DD residue 62 ILE Chi-restraints excluded: chain DD residue 71 LEU Chi-restraints excluded: chain DD residue 85 VAL Chi-restraints excluded: chain DD residue 95 THR Chi-restraints excluded: chain DD residue 108 VAL Chi-restraints excluded: chain DD residue 115 VAL Chi-restraints excluded: chain DD residue 120 SER Chi-restraints excluded: chain DD residue 154 VAL Chi-restraints excluded: chain DH residue 286 GLU Chi-restraints excluded: chain DH residue 288 VAL Chi-restraints excluded: chain DH residue 317 ASN Chi-restraints excluded: chain DH residue 318 LEU Chi-restraints excluded: chain DH residue 335 THR Chi-restraints excluded: chain DH residue 355 MET Chi-restraints excluded: chain DK residue 46 ASP Chi-restraints excluded: chain DK residue 60 LEU Chi-restraints excluded: chain DK residue 63 LYS Chi-restraints excluded: chain DK residue 111 LYS Chi-restraints excluded: chain DK residue 115 THR Chi-restraints excluded: chain DK residue 120 SER Chi-restraints excluded: chain DK residue 161 SER Chi-restraints excluded: chain DK residue 175 SER Chi-restraints excluded: chain DK residue 183 THR Chi-restraints excluded: chain DK residue 188 VAL Chi-restraints excluded: chain Dd residue 88 SER Chi-restraints excluded: chain Dd residue 117 VAL Chi-restraints excluded: chain EC residue 72 LEU Chi-restraints excluded: chain EC residue 97 ASN Chi-restraints excluded: chain EC residue 105 ILE Chi-restraints excluded: chain EC residue 151 LEU Chi-restraints excluded: chain EC residue 178 ILE Chi-restraints excluded: chain EC residue 189 ASP Chi-restraints excluded: chain EC residue 209 MET Chi-restraints excluded: chain EC residue 231 LEU Chi-restraints excluded: chain EC residue 238 SER Chi-restraints excluded: chain EC residue 244 ASP Chi-restraints excluded: chain EC residue 258 ASN Chi-restraints excluded: chain ED residue 61 VAL Chi-restraints excluded: chain ED residue 63 THR Chi-restraints excluded: chain ED residue 66 SER Chi-restraints excluded: chain ED residue 71 LEU Chi-restraints excluded: chain ED residue 94 LEU Chi-restraints excluded: chain ED residue 95 THR Chi-restraints excluded: chain ED residue 108 VAL Chi-restraints excluded: chain ED residue 123 THR Chi-restraints excluded: chain ED residue 124 LYS Chi-restraints excluded: chain EH residue 297 VAL Chi-restraints excluded: chain EK residue 46 ASP Chi-restraints excluded: chain EK residue 56 MET Chi-restraints excluded: chain EK residue 70 VAL Chi-restraints excluded: chain EK residue 86 ASP Chi-restraints excluded: chain EK residue 119 TYR Chi-restraints excluded: chain EK residue 183 THR Chi-restraints excluded: chain EK residue 188 VAL Chi-restraints excluded: chain Ed residue 38 THR Chi-restraints excluded: chain Ed residue 72 THR Chi-restraints excluded: chain Ed residue 77 TYR Chi-restraints excluded: chain Ed residue 138 GLN Chi-restraints excluded: chain Ed residue 153 VAL Chi-restraints excluded: chain Ed residue 161 ILE Chi-restraints excluded: chain FC residue 64 LEU Chi-restraints excluded: chain FC residue 97 ASN Chi-restraints excluded: chain FC residue 134 VAL Chi-restraints excluded: chain FC residue 173 LYS Chi-restraints excluded: chain FC residue 188 ILE Chi-restraints excluded: chain FC residue 189 ASP Chi-restraints excluded: chain FC residue 211 LEU Chi-restraints excluded: chain FC residue 231 LEU Chi-restraints excluded: chain FC residue 233 VAL Chi-restraints excluded: chain FD residue 54 GLU Chi-restraints excluded: chain FD residue 58 VAL Chi-restraints excluded: chain FD residue 63 THR Chi-restraints excluded: chain FD residue 69 ASN Chi-restraints excluded: chain FD residue 97 ARG Chi-restraints excluded: chain FD residue 108 VAL Chi-restraints excluded: chain FD residue 115 VAL Chi-restraints excluded: chain FD residue 154 VAL Chi-restraints excluded: chain FH residue 293 SER Chi-restraints excluded: chain FH residue 309 ASN Chi-restraints excluded: chain FH residue 317 ASN Chi-restraints excluded: chain FH residue 321 LEU Chi-restraints excluded: chain FK residue 43 CYS Chi-restraints excluded: chain FK residue 46 ASP Chi-restraints excluded: chain FK residue 49 CYS Chi-restraints excluded: chain FK residue 70 VAL Chi-restraints excluded: chain FK residue 76 ILE Chi-restraints excluded: chain FK residue 86 ASP Chi-restraints excluded: chain FK residue 91 LEU Chi-restraints excluded: chain FK residue 111 LYS Chi-restraints excluded: chain FK residue 115 THR Chi-restraints excluded: chain FK residue 119 TYR Chi-restraints excluded: chain FK residue 141 SER Chi-restraints excluded: chain FK residue 161 SER Chi-restraints excluded: chain FK residue 175 SER Chi-restraints excluded: chain FK residue 180 VAL Chi-restraints excluded: chain FK residue 181 GLU Chi-restraints excluded: chain FK residue 188 VAL Chi-restraints excluded: chain Fd residue 38 THR Chi-restraints excluded: chain Fd residue 63 THR Chi-restraints excluded: chain Fd residue 93 GLU Chi-restraints excluded: chain Fd residue 123 THR Chi-restraints excluded: chain Fd residue 156 LEU Chi-restraints excluded: chain GC residue 99 LEU Chi-restraints excluded: chain GC residue 109 VAL Chi-restraints excluded: chain GC residue 116 THR Chi-restraints excluded: chain GC residue 134 VAL Chi-restraints excluded: chain GC residue 136 LYS Chi-restraints excluded: chain GC residue 173 LYS Chi-restraints excluded: chain GC residue 178 ILE Chi-restraints excluded: chain GC residue 189 ASP Chi-restraints excluded: chain GC residue 231 LEU Chi-restraints excluded: chain GC residue 234 THR Chi-restraints excluded: chain GC residue 259 SER Chi-restraints excluded: chain GD residue 57 LYS Chi-restraints excluded: chain GD residue 61 VAL Chi-restraints excluded: chain GD residue 63 THR Chi-restraints excluded: chain GD residue 86 ASP Chi-restraints excluded: chain GD residue 95 THR Chi-restraints excluded: chain GD residue 126 GLU Chi-restraints excluded: chain GD residue 153 VAL Chi-restraints excluded: chain GK residue 46 ASP Chi-restraints excluded: chain GK residue 53 ILE Chi-restraints excluded: chain GK residue 58 THR Chi-restraints excluded: chain GK residue 75 LEU Chi-restraints excluded: chain GK residue 92 ASN Chi-restraints excluded: chain GK residue 116 VAL Chi-restraints excluded: chain GK residue 119 TYR Chi-restraints excluded: chain GK residue 137 SER Chi-restraints excluded: chain GK residue 168 TYR Chi-restraints excluded: chain GK residue 183 THR Chi-restraints excluded: chain Gd residue 52 MET Chi-restraints excluded: chain Gd residue 82 ARG Chi-restraints excluded: chain Gd residue 85 VAL Chi-restraints excluded: chain Gd residue 117 VAL Chi-restraints excluded: chain Gd residue 161 ILE Chi-restraints excluded: chain HC residue 117 LEU Chi-restraints excluded: chain HC residue 126 ARG Chi-restraints excluded: chain HC residue 153 MET Chi-restraints excluded: chain HC residue 189 ASP Chi-restraints excluded: chain HC residue 240 ILE Chi-restraints excluded: chain HC residue 257 VAL Chi-restraints excluded: chain HC residue 266 VAL Chi-restraints excluded: chain HD residue 54 GLU Chi-restraints excluded: chain HD residue 61 VAL Chi-restraints excluded: chain HD residue 63 THR Chi-restraints excluded: chain HD residue 69 ASN Chi-restraints excluded: chain HD residue 70 THR Chi-restraints excluded: chain HD residue 85 VAL Chi-restraints excluded: chain HD residue 86 ASP Chi-restraints excluded: chain HD residue 115 VAL Chi-restraints excluded: chain HD residue 146 HIS Chi-restraints excluded: chain HH residue 284 VAL Chi-restraints excluded: chain HH residue 317 ASN Chi-restraints excluded: chain HH residue 318 LEU Chi-restraints excluded: chain HH residue 328 SER Chi-restraints excluded: chain HH residue 353 LYS Chi-restraints excluded: chain HH residue 359 VAL Chi-restraints excluded: chain HK residue 46 ASP Chi-restraints excluded: chain HK residue 67 VAL Chi-restraints excluded: chain HK residue 91 LEU Chi-restraints excluded: chain HK residue 101 GLU Chi-restraints excluded: chain HK residue 116 VAL Chi-restraints excluded: chain HK residue 119 TYR Chi-restraints excluded: chain HK residue 126 VAL Chi-restraints excluded: chain HK residue 168 TYR Chi-restraints excluded: chain HK residue 188 VAL Chi-restraints excluded: chain Hd residue 54 GLU Chi-restraints excluded: chain Hd residue 91 ILE Chi-restraints excluded: chain Hd residue 123 THR Chi-restraints excluded: chain Hd residue 153 VAL Chi-restraints excluded: chain IC residue 226 VAL Chi-restraints excluded: chain IC residue 258 ASN Chi-restraints excluded: chain ID residue 30 ILE Chi-restraints excluded: chain ID residue 43 GLU Chi-restraints excluded: chain ID residue 61 VAL Chi-restraints excluded: chain ID residue 63 THR Chi-restraints excluded: chain ID residue 70 THR Chi-restraints excluded: chain ID residue 78 ASN Chi-restraints excluded: chain ID residue 108 VAL Chi-restraints excluded: chain ID residue 115 VAL Chi-restraints excluded: chain ID residue 146 HIS Chi-restraints excluded: chain ID residue 154 VAL Chi-restraints excluded: chain IH residue 281 LEU Chi-restraints excluded: chain IH residue 288 VAL Chi-restraints excluded: chain IH residue 297 VAL Chi-restraints excluded: chain IH residue 316 THR Chi-restraints excluded: chain IH residue 339 GLU Chi-restraints excluded: chain IH residue 359 VAL Chi-restraints excluded: chain IK residue 46 ASP Chi-restraints excluded: chain IK residue 70 VAL Chi-restraints excluded: chain IK residue 76 ILE Chi-restraints excluded: chain IK residue 119 TYR Chi-restraints excluded: chain IK residue 124 VAL Chi-restraints excluded: chain IK residue 125 SER Chi-restraints excluded: chain IK residue 153 ILE Chi-restraints excluded: chain IK residue 159 LEU Chi-restraints excluded: chain IK residue 183 THR Chi-restraints excluded: chain Id residue 51 SER Chi-restraints excluded: chain Id residue 63 THR Chi-restraints excluded: chain Id residue 82 ARG Chi-restraints excluded: chain Id residue 153 VAL Chi-restraints excluded: chain JC residue 127 ILE Chi-restraints excluded: chain JC residue 146 THR Chi-restraints excluded: chain JC residue 156 VAL Chi-restraints excluded: chain JC residue 173 LYS Chi-restraints excluded: chain JC residue 175 ILE Chi-restraints excluded: chain JC residue 189 ASP Chi-restraints excluded: chain JC residue 228 HIS Chi-restraints excluded: chain JC residue 231 LEU Chi-restraints excluded: chain JD residue 46 VAL Chi-restraints excluded: chain JD residue 63 THR Chi-restraints excluded: chain JD residue 71 LEU Chi-restraints excluded: chain JD residue 100 LYS Chi-restraints excluded: chain JD residue 108 VAL Chi-restraints excluded: chain JD residue 115 VAL Chi-restraints excluded: chain JD residue 123 THR Chi-restraints excluded: chain JH residue 288 VAL Chi-restraints excluded: chain JH residue 297 VAL Chi-restraints excluded: chain JH residue 309 ASN Chi-restraints excluded: chain JH residue 314 VAL Chi-restraints excluded: chain JH residue 317 ASN Chi-restraints excluded: chain JH residue 318 LEU Chi-restraints excluded: chain JH residue 345 VAL Chi-restraints excluded: chain JH residue 349 SER Chi-restraints excluded: chain JH residue 359 VAL Chi-restraints excluded: chain JK residue 46 ASP Chi-restraints excluded: chain JK residue 56 MET Chi-restraints excluded: chain JK residue 92 ASN Chi-restraints excluded: chain JK residue 111 LYS Chi-restraints excluded: chain JK residue 117 THR Chi-restraints excluded: chain JK residue 119 TYR Chi-restraints excluded: chain JK residue 181 GLU Chi-restraints excluded: chain JK residue 183 THR Chi-restraints excluded: chain Jd residue 43 GLU Chi-restraints excluded: chain Jd residue 53 LEU Chi-restraints excluded: chain Jd residue 117 VAL Chi-restraints excluded: chain Jd residue 154 VAL Chi-restraints excluded: chain Jd residue 161 ILE Chi-restraints excluded: chain KC residue 143 THR Chi-restraints excluded: chain KC residue 175 ILE Chi-restraints excluded: chain KC residue 190 GLN Chi-restraints excluded: chain KC residue 239 GLU Chi-restraints excluded: chain KC residue 246 VAL Chi-restraints excluded: chain KC residue 256 ASN Chi-restraints excluded: chain KD residue 36 ASP Chi-restraints excluded: chain KD residue 46 VAL Chi-restraints excluded: chain KD residue 63 THR Chi-restraints excluded: chain KD residue 85 VAL Chi-restraints excluded: chain KD residue 115 VAL Chi-restraints excluded: chain KD residue 119 ILE Chi-restraints excluded: chain KD residue 153 VAL Chi-restraints excluded: chain KD residue 156 LEU Chi-restraints excluded: chain KH residue 314 VAL Chi-restraints excluded: chain KH residue 317 ASN Chi-restraints excluded: chain KH residue 319 THR Chi-restraints excluded: chain KH residue 349 SER Chi-restraints excluded: chain KK residue 46 ASP Chi-restraints excluded: chain KK residue 86 ASP Chi-restraints excluded: chain KK residue 128 ARG Chi-restraints excluded: chain KK residue 182 ILE Chi-restraints excluded: chain KK residue 183 THR Chi-restraints excluded: chain Kd residue 43 GLU Chi-restraints excluded: chain Kd residue 75 ASN Chi-restraints excluded: chain Kd residue 85 VAL Chi-restraints excluded: chain Kd residue 161 ILE Chi-restraints excluded: chain LC residue 173 LYS Chi-restraints excluded: chain LC residue 180 THR Chi-restraints excluded: chain LC residue 231 LEU Chi-restraints excluded: chain LC residue 257 VAL Chi-restraints excluded: chain LD residue 30 ILE Chi-restraints excluded: chain LD residue 61 VAL Chi-restraints excluded: chain LD residue 63 THR Chi-restraints excluded: chain LD residue 71 LEU Chi-restraints excluded: chain LD residue 108 VAL Chi-restraints excluded: chain LD residue 115 VAL Chi-restraints excluded: chain LD residue 123 THR Chi-restraints excluded: chain LH residue 288 VAL Chi-restraints excluded: chain LH residue 293 SER Chi-restraints excluded: chain LH residue 311 LYS Chi-restraints excluded: chain LH residue 317 ASN Chi-restraints excluded: chain LH residue 322 SER Chi-restraints excluded: chain LK residue 46 ASP Chi-restraints excluded: chain LK residue 67 VAL Chi-restraints excluded: chain LK residue 70 VAL Chi-restraints excluded: chain LK residue 76 ILE Chi-restraints excluded: chain LK residue 86 ASP Chi-restraints excluded: chain LK residue 119 TYR Chi-restraints excluded: chain LK residue 153 ILE Chi-restraints excluded: chain LK residue 183 THR Chi-restraints excluded: chain Ld residue 63 THR Chi-restraints excluded: chain Ld residue 75 ASN Chi-restraints excluded: chain Ld residue 127 SER Chi-restraints excluded: chain Ld residue 154 VAL Chi-restraints excluded: chain MC residue 99 LEU Chi-restraints excluded: chain MC residue 134 VAL Chi-restraints excluded: chain MC residue 153 MET Chi-restraints excluded: chain MC residue 177 CYS Chi-restraints excluded: chain MC residue 201 ARG Chi-restraints excluded: chain MC residue 231 LEU Chi-restraints excluded: chain MC residue 246 VAL Chi-restraints excluded: chain MC residue 258 ASN Chi-restraints excluded: chain MD residue 30 ILE Chi-restraints excluded: chain MD residue 63 THR Chi-restraints excluded: chain MD residue 85 VAL Chi-restraints excluded: chain MD residue 108 VAL Chi-restraints excluded: chain MD residue 115 VAL Chi-restraints excluded: chain MD residue 117 VAL Chi-restraints excluded: chain MD residue 126 GLU Chi-restraints excluded: chain MD residue 150 ASN Chi-restraints excluded: chain MH residue 288 VAL Chi-restraints excluded: chain MH residue 293 SER Chi-restraints excluded: chain MH residue 307 LEU Chi-restraints excluded: chain MH residue 317 ASN Chi-restraints excluded: chain MH residue 318 LEU Chi-restraints excluded: chain MH residue 336 HIS Chi-restraints excluded: chain MH residue 346 LEU Chi-restraints excluded: chain MH residue 348 VAL Chi-restraints excluded: chain MK residue 46 ASP Chi-restraints excluded: chain MK residue 50 ASP Chi-restraints excluded: chain MK residue 92 ASN Chi-restraints excluded: chain MK residue 119 TYR Chi-restraints excluded: chain MK residue 183 THR Chi-restraints excluded: chain MK residue 188 VAL Chi-restraints excluded: chain Md residue 38 THR Chi-restraints excluded: chain Md residue 53 LEU Chi-restraints excluded: chain Md residue 75 ASN Chi-restraints excluded: chain Md residue 82 ARG Chi-restraints excluded: chain Md residue 126 GLU Chi-restraints excluded: chain Md residue 157 ARG Chi-restraints excluded: chain N residue 101 SER Chi-restraints excluded: chain N residue 130 ASP Chi-restraints excluded: chain N residue 140 LEU Chi-restraints excluded: chain N residue 162 THR Chi-restraints excluded: chain N residue 165 VAL Chi-restraints excluded: chain N residue 172 VAL Chi-restraints excluded: chain O residue 110 GLN Chi-restraints excluded: chain O residue 115 GLN Chi-restraints excluded: chain O residue 125 LEU Chi-restraints excluded: chain O residue 143 ILE Chi-restraints excluded: chain O residue 172 VAL Chi-restraints excluded: chain O residue 216 ASP Chi-restraints excluded: chain P residue 119 TYR Chi-restraints excluded: chain P residue 134 MET Chi-restraints excluded: chain P residue 140 LEU Chi-restraints excluded: chain Q residue 115 GLN Chi-restraints excluded: chain Q residue 143 ILE Chi-restraints excluded: chain Q residue 148 LEU Chi-restraints excluded: chain Q residue 162 THR Chi-restraints excluded: chain Q residue 196 ASN Chi-restraints excluded: chain Q residue 211 LYS Chi-restraints excluded: chain R residue 122 THR Chi-restraints excluded: chain R residue 124 THR Chi-restraints excluded: chain R residue 134 MET Chi-restraints excluded: chain R residue 182 SER Chi-restraints excluded: chain T residue 119 TYR Chi-restraints excluded: chain T residue 143 ILE Chi-restraints excluded: chain T residue 148 LEU Chi-restraints excluded: chain T residue 196 ASN Chi-restraints excluded: chain T residue 221 HIS Chi-restraints excluded: chain U residue 100 ASP Chi-restraints excluded: chain U residue 134 MET Chi-restraints excluded: chain U residue 140 LEU Chi-restraints excluded: chain U residue 143 ILE Chi-restraints excluded: chain U residue 151 VAL Chi-restraints excluded: chain U residue 216 ASP Chi-restraints excluded: chain V residue 125 LEU Chi-restraints excluded: chain V residue 143 ILE Chi-restraints excluded: chain V residue 169 THR Chi-restraints excluded: chain V residue 174 SER Chi-restraints excluded: chain W residue 131 LYS Chi-restraints excluded: chain W residue 143 ILE Chi-restraints excluded: chain W residue 155 LEU Chi-restraints excluded: chain W residue 196 ASN Chi-restraints excluded: chain X residue 108 ASP Chi-restraints excluded: chain X residue 119 TYR Chi-restraints excluded: chain X residue 143 ILE Chi-restraints excluded: chain X residue 162 THR Chi-restraints excluded: chain Y residue 125 LEU Chi-restraints excluded: chain Y residue 126 ILE Chi-restraints excluded: chain Y residue 130 ASP Chi-restraints excluded: chain Y residue 165 VAL Chi-restraints excluded: chain Y residue 226 ASN Chi-restraints excluded: chain Z residue 109 LEU Chi-restraints excluded: chain Z residue 130 ASP Chi-restraints excluded: chain Z residue 139 ARG Chi-restraints excluded: chain Z residue 143 ILE Chi-restraints excluded: chain Z residue 162 THR Chi-restraints excluded: chain Z residue 165 VAL Chi-restraints excluded: chain Z residue 181 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1801 random chunks: chunk 1611 optimal weight: 20.0000 chunk 1062 optimal weight: 0.9980 chunk 1710 optimal weight: 1.9990 chunk 1044 optimal weight: 0.6980 chunk 811 optimal weight: 0.0060 chunk 1189 optimal weight: 10.0000 chunk 1794 optimal weight: 2.9990 chunk 1651 optimal weight: 0.9980 chunk 1428 optimal weight: 0.7980 chunk 148 optimal weight: 10.0000 chunk 1103 optimal weight: 9.9990 overall best weight: 0.6996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** AC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** CC 190 GLN ** DC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** DD 69 ASN DD 146 HIS DK 72 GLN ** EC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ED 69 ASN ** EH 341 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ed 138 GLN FC 190 GLN FH 356 GLN HH 336 HIS ** IC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** IC 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** IC 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** LC 97 ASN MH 283 HIS Md 32 ASN ** N 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 115 GLN O 141 ASN ** Q 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 115 GLN ** Q 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 196 ASN ** R 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 226 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 177 HIS U 112 GLN U 150 ASN ** V 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 156 ASN ** Z 141 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7289 moved from start: 0.3572 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.058 126538 Z= 0.191 Angle : 0.700 17.119 173154 Z= 0.346 Chirality : 0.041 0.355 21355 Planarity : 0.004 0.051 22853 Dihedral : 5.369 59.798 19838 Min Nonbonded Distance : 2.085 Molprobity Statistics. All-atom Clashscore : 15.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.27 % Favored : 94.73 % Rotamer: Outliers : 5.53 % Allowed : 32.90 % Favored : 61.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.02 (0.08), residues: 10816 helix: 1.27 (0.08), residues: 3913 sheet: 0.05 (0.11), residues: 2262 loop : -1.07 (0.09), residues: 4641 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.040 0.001 TRPJD 87 HIS 0.007 0.001 HISAH 336 PHE 0.041 0.001 PHEJK 155 TYR 0.042 0.002 TYREK 123 ARG 0.011 0.000 ARGHC 182 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21632 Ramachandran restraints generated. 10816 Oldfield, 0 Emsley, 10816 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21632 Ramachandran restraints generated. 10816 Oldfield, 0 Emsley, 10816 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3366 residues out of total 9399 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 520 poor density : 2846 time to evaluate : 8.603 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: AC 77 LYS cc_start: 0.9436 (tttt) cc_final: 0.8828 (ttpp) REVERT: AC 81 GLU cc_start: 0.8961 (mt-10) cc_final: 0.8705 (mm-30) REVERT: AC 123 GLN cc_start: 0.8912 (mm-40) cc_final: 0.8501 (mm-40) REVERT: AC 149 GLN cc_start: 0.8401 (mt0) cc_final: 0.8167 (mp10) REVERT: AC 157 LYS cc_start: 0.8477 (tptt) cc_final: 0.8270 (tppt) REVERT: AC 185 LYS cc_start: 0.9294 (mtmm) cc_final: 0.8821 (mttp) REVERT: AD 50 ASP cc_start: 0.9078 (p0) cc_final: 0.8857 (p0) REVERT: AD 54 GLU cc_start: 0.8912 (mt-10) cc_final: 0.8646 (mp0) REVERT: AD 100 LYS cc_start: 0.9332 (mtpp) cc_final: 0.8883 (mtmt) REVERT: AD 105 ARG cc_start: 0.8708 (ttm110) cc_final: 0.8488 (ttm110) REVERT: AD 124 LYS cc_start: 0.8652 (mmmt) cc_final: 0.8361 (mmmt) REVERT: AD 152 GLN cc_start: 0.9195 (mt0) cc_final: 0.8785 (mp10) REVERT: AD 155 GLU cc_start: 0.7748 (tt0) cc_final: 0.7183 (tt0) REVERT: AH 286 GLU cc_start: 0.8356 (pm20) cc_final: 0.8146 (pm20) REVERT: AH 329 MET cc_start: 0.8554 (mtt) cc_final: 0.8337 (mtt) REVERT: AK 50 ASP cc_start: 0.8865 (m-30) cc_final: 0.8289 (p0) REVERT: AK 55 LYS cc_start: 0.9122 (ttmm) cc_final: 0.8708 (tttp) REVERT: AK 59 ASP cc_start: 0.8865 (m-30) cc_final: 0.8520 (m-30) REVERT: AK 66 LYS cc_start: 0.8870 (ttmm) cc_final: 0.8591 (ttmm) REVERT: AK 100 ASN cc_start: 0.8325 (m-40) cc_final: 0.7925 (m-40) REVERT: AK 101 GLU cc_start: 0.8428 (pt0) cc_final: 0.8140 (pm20) REVERT: AK 122 LYS cc_start: 0.9262 (mttp) cc_final: 0.8382 (tptp) REVERT: AK 168 TYR cc_start: 0.8442 (t80) cc_final: 0.8182 (t80) REVERT: Ad 53 LEU cc_start: 0.9159 (tp) cc_final: 0.8889 (mm) REVERT: Ad 93 GLU cc_start: 0.8961 (mm-30) cc_final: 0.8130 (tp30) REVERT: Ad 130 GLU cc_start: 0.9097 (pm20) cc_final: 0.8504 (pm20) REVERT: BC 77 LYS cc_start: 0.9390 (tttt) cc_final: 0.8513 (tttp) REVERT: BC 81 GLU cc_start: 0.8645 (mt-10) cc_final: 0.8158 (mp0) REVERT: BC 82 GLN cc_start: 0.9107 (mm110) cc_final: 0.8747 (tp40) REVERT: BC 86 GLN cc_start: 0.8989 (mm-40) cc_final: 0.8479 (mm-40) REVERT: BC 150 TYR cc_start: 0.8920 (m-10) cc_final: 0.8184 (m-10) REVERT: BC 155 TYR cc_start: 0.8926 (t80) cc_final: 0.8677 (t80) REVERT: BC 179 TYR cc_start: 0.9292 (m-10) cc_final: 0.9078 (m-10) REVERT: BC 182 ARG cc_start: 0.8961 (ttm110) cc_final: 0.8254 (ttm110) REVERT: BC 190 GLN cc_start: 0.9234 (tt0) cc_final: 0.8815 (tp40) REVERT: BC 199 ILE cc_start: 0.9406 (OUTLIER) cc_final: 0.9178 (mt) REVERT: BC 203 LYS cc_start: 0.9360 (ttpp) cc_final: 0.8845 (ttmm) REVERT: BC 258 ASN cc_start: 0.8188 (OUTLIER) cc_final: 0.7498 (p0) REVERT: BD 35 ASP cc_start: 0.8309 (t0) cc_final: 0.8029 (t70) REVERT: BD 43 GLU cc_start: 0.8813 (OUTLIER) cc_final: 0.8306 (mt-10) REVERT: BD 54 GLU cc_start: 0.8853 (mt-10) cc_final: 0.8371 (mt-10) REVERT: BD 71 LEU cc_start: 0.9294 (tp) cc_final: 0.8956 (tt) REVERT: BD 87 TRP cc_start: 0.8801 (OUTLIER) cc_final: 0.8273 (t-100) REVERT: BD 97 ARG cc_start: 0.8969 (mmm160) cc_final: 0.8765 (mmm-85) REVERT: BH 278 ASN cc_start: 0.8321 (t0) cc_final: 0.7313 (t0) REVERT: BH 311 LYS cc_start: 0.9752 (mmmm) cc_final: 0.9102 (mmmt) REVERT: BH 312 MET cc_start: 0.8633 (ptp) cc_final: 0.8276 (ptp) REVERT: BH 313 TYR cc_start: 0.8971 (m-80) cc_final: 0.8178 (m-80) REVERT: BH 329 MET cc_start: 0.8437 (ptp) cc_final: 0.8157 (ptp) REVERT: BH 339 GLU cc_start: 0.8152 (tt0) cc_final: 0.7227 (tt0) REVERT: BH 353 LYS cc_start: 0.9265 (tptm) cc_final: 0.8988 (ttmm) REVERT: BH 360 GLU cc_start: 0.8318 (mp0) cc_final: 0.7559 (mp0) REVERT: BK 66 LYS cc_start: 0.8715 (tptm) cc_final: 0.8504 (tppt) REVERT: BK 181 GLU cc_start: 0.8521 (OUTLIER) cc_final: 0.7563 (pm20) REVERT: Bd 52 MET cc_start: 0.8941 (tpp) cc_final: 0.8706 (tpp) REVERT: Bd 55 MET cc_start: 0.9253 (tmm) cc_final: 0.8982 (tmm) REVERT: Bd 59 GLU cc_start: 0.9051 (mt-10) cc_final: 0.8484 (mt-10) REVERT: Bd 63 THR cc_start: 0.8906 (OUTLIER) cc_final: 0.8608 (p) REVERT: Bd 114 SER cc_start: 0.8647 (m) cc_final: 0.8298 (t) REVERT: Bd 126 GLU cc_start: 0.8793 (tt0) cc_final: 0.7990 (tt0) REVERT: Bd 127 SER cc_start: 0.9194 (OUTLIER) cc_final: 0.8849 (p) REVERT: Bd 134 ASP cc_start: 0.8908 (p0) cc_final: 0.8436 (p0) REVERT: Bd 138 GLN cc_start: 0.8954 (tt0) cc_final: 0.8655 (tt0) REVERT: Bd 157 ARG cc_start: 0.9170 (OUTLIER) cc_final: 0.8795 (mtt-85) REVERT: CC 64 LEU cc_start: 0.9536 (OUTLIER) cc_final: 0.9294 (tp) REVERT: CC 77 LYS cc_start: 0.9216 (tttt) cc_final: 0.8814 (tttp) REVERT: CC 81 GLU cc_start: 0.8557 (mt-10) cc_final: 0.8000 (mt-10) REVERT: CC 85 LYS cc_start: 0.9692 (ttmt) cc_final: 0.9145 (mtmm) REVERT: CC 86 GLN cc_start: 0.9129 (mm-40) cc_final: 0.8067 (mm-40) REVERT: CC 95 ASP cc_start: 0.8876 (t0) cc_final: 0.8465 (t0) REVERT: CC 123 GLN cc_start: 0.9413 (mt0) cc_final: 0.9103 (mp10) REVERT: CC 136 LYS cc_start: 0.9242 (mtmm) cc_final: 0.8877 (mtmm) REVERT: CC 141 ILE cc_start: 0.9072 (tp) cc_final: 0.8734 (pt) REVERT: CC 155 TYR cc_start: 0.8920 (t80) cc_final: 0.8697 (t80) REVERT: CC 181 GLU cc_start: 0.8560 (tm-30) cc_final: 0.7901 (tm-30) REVERT: CC 182 ARG cc_start: 0.8574 (ttm110) cc_final: 0.8177 (ttm110) REVERT: CC 185 LYS cc_start: 0.8924 (mtmm) cc_final: 0.8098 (mtmm) REVERT: CC 203 LYS cc_start: 0.9268 (ttpp) cc_final: 0.9065 (mtpp) REVERT: CC 225 TYR cc_start: 0.7952 (t80) cc_final: 0.7621 (t80) REVERT: CC 234 THR cc_start: 0.8664 (OUTLIER) cc_final: 0.8351 (p) REVERT: CD 27 LYS cc_start: 0.9110 (mmmm) cc_final: 0.8858 (mmtp) REVERT: CD 50 ASP cc_start: 0.8501 (p0) cc_final: 0.8191 (p0) REVERT: CD 54 GLU cc_start: 0.8475 (mt-10) cc_final: 0.7647 (mt-10) REVERT: CD 68 ASP cc_start: 0.9385 (p0) cc_final: 0.9108 (p0) REVERT: CD 97 ARG cc_start: 0.8920 (mmm-85) cc_final: 0.8718 (mmm-85) REVERT: CD 105 ARG cc_start: 0.8926 (ttm110) cc_final: 0.8552 (tpp80) REVERT: CD 119 ILE cc_start: 0.9163 (mm) cc_final: 0.8908 (pt) REVERT: CD 124 LYS cc_start: 0.9149 (mtmm) cc_final: 0.8698 (mmmt) REVERT: CH 278 ASN cc_start: 0.7995 (t0) cc_final: 0.7022 (t0) REVERT: CH 279 ASP cc_start: 0.9141 (p0) cc_final: 0.8708 (p0) REVERT: CH 286 GLU cc_start: 0.8888 (mm-30) cc_final: 0.8333 (mt-10) REVERT: CH 297 VAL cc_start: 0.9404 (OUTLIER) cc_final: 0.8986 (m) REVERT: CH 311 LYS cc_start: 0.9457 (mmtm) cc_final: 0.9217 (mmmm) REVERT: CH 312 MET cc_start: 0.8605 (ptp) cc_final: 0.8350 (ptp) REVERT: CH 313 TYR cc_start: 0.9294 (m-80) cc_final: 0.8981 (m-80) REVERT: CH 329 MET cc_start: 0.7841 (mtt) cc_final: 0.7426 (mtt) REVERT: CH 339 GLU cc_start: 0.8580 (tt0) cc_final: 0.8209 (tt0) REVERT: CH 360 GLU cc_start: 0.8252 (mp0) cc_final: 0.7941 (mp0) REVERT: CK 63 LYS cc_start: 0.9115 (mtpp) cc_final: 0.8815 (mtmm) REVERT: CK 72 GLN cc_start: 0.8872 (mt0) cc_final: 0.7634 (mp10) REVERT: CK 86 ASP cc_start: 0.8765 (p0) cc_final: 0.8463 (p0) REVERT: CK 96 TYR cc_start: 0.8732 (m-80) cc_final: 0.8380 (m-80) REVERT: CK 101 GLU cc_start: 0.8441 (pt0) cc_final: 0.8175 (pm20) REVERT: CK 107 LYS cc_start: 0.9556 (mtmt) cc_final: 0.9248 (mttp) REVERT: CK 108 GLN cc_start: 0.9362 (mm-40) cc_final: 0.9060 (mm-40) REVERT: CK 142 GLU cc_start: 0.8361 (mt-10) cc_final: 0.8152 (mt-10) REVERT: CK 157 GLN cc_start: 0.8852 (pt0) cc_final: 0.8023 (pm20) REVERT: Cd 43 GLU cc_start: 0.8635 (pp20) cc_final: 0.8268 (pp20) REVERT: Cd 132 LEU cc_start: 0.9630 (mm) cc_final: 0.9399 (mm) REVERT: Cd 152 GLN cc_start: 0.9076 (mp10) cc_final: 0.8646 (mm-40) REVERT: DC 86 GLN cc_start: 0.8999 (mm-40) cc_final: 0.7908 (mm-40) REVERT: DC 133 LYS cc_start: 0.8744 (tttm) cc_final: 0.8338 (tttm) REVERT: DC 136 LYS cc_start: 0.9162 (mtmt) cc_final: 0.8868 (mtmt) REVERT: DC 181 GLU cc_start: 0.8827 (tm-30) cc_final: 0.8193 (tm-30) REVERT: DC 182 ARG cc_start: 0.8363 (ttm110) cc_final: 0.7936 (ttm110) REVERT: DC 185 LYS cc_start: 0.8809 (ptpp) cc_final: 0.8215 (mtmm) REVERT: DC 190 GLN cc_start: 0.8596 (tm-30) cc_final: 0.8287 (tm-30) REVERT: DC 203 LYS cc_start: 0.9609 (ttpp) cc_final: 0.9310 (ttmm) REVERT: DC 214 LYS cc_start: 0.9278 (ttpt) cc_final: 0.8462 (ttmm) REVERT: DC 258 ASN cc_start: 0.8927 (OUTLIER) cc_final: 0.8390 (p0) REVERT: DD 40 LYS cc_start: 0.8379 (tttt) cc_final: 0.7906 (tttm) REVERT: DD 43 GLU cc_start: 0.8571 (mt-10) cc_final: 0.7189 (mt-10) REVERT: DD 54 GLU cc_start: 0.8387 (mt-10) cc_final: 0.8114 (mt-10) REVERT: DD 55 MET cc_start: 0.8659 (ttp) cc_final: 0.8028 (ttp) REVERT: DD 59 GLU cc_start: 0.7843 (mt-10) cc_final: 0.7396 (mt-10) REVERT: DD 67 LYS cc_start: 0.9101 (tptp) cc_final: 0.8807 (tptp) REVERT: DD 68 ASP cc_start: 0.8938 (p0) cc_final: 0.8535 (p0) REVERT: DD 121 ILE cc_start: 0.8964 (mm) cc_final: 0.8664 (mp) REVERT: DD 124 LYS cc_start: 0.8376 (mmmt) cc_final: 0.7812 (mmmt) REVERT: DD 134 ASP cc_start: 0.9065 (t0) cc_final: 0.8538 (t0) REVERT: DD 141 LYS cc_start: 0.9157 (mmmt) cc_final: 0.8939 (mmmt) REVERT: DD 152 GLN cc_start: 0.8871 (mp10) cc_final: 0.8570 (mp10) REVERT: DH 278 ASN cc_start: 0.8738 (t0) cc_final: 0.7940 (t0) REVERT: DH 286 GLU cc_start: 0.8579 (OUTLIER) cc_final: 0.7991 (mt-10) REVERT: DK 60 LEU cc_start: 0.9443 (OUTLIER) cc_final: 0.9012 (mm) REVERT: DK 62 LYS cc_start: 0.9568 (mttt) cc_final: 0.9028 (mtmt) REVERT: DK 101 GLU cc_start: 0.8882 (tm-30) cc_final: 0.8522 (tm-30) REVERT: DK 129 GLU cc_start: 0.8767 (tp30) cc_final: 0.8244 (tm-30) REVERT: DK 168 TYR cc_start: 0.8656 (t80) cc_final: 0.8250 (t80) REVERT: Dd 53 LEU cc_start: 0.9081 (mm) cc_final: 0.8851 (mm) REVERT: Dd 54 GLU cc_start: 0.8415 (pp20) cc_final: 0.7630 (pp20) REVERT: Dd 55 MET cc_start: 0.9258 (tmm) cc_final: 0.8355 (tmm) REVERT: Dd 59 GLU cc_start: 0.8871 (mt-10) cc_final: 0.8648 (mt-10) REVERT: Dd 114 SER cc_start: 0.9192 (p) cc_final: 0.8525 (m) REVERT: Dd 136 ASP cc_start: 0.8989 (t0) cc_final: 0.8679 (t0) REVERT: Dd 138 GLN cc_start: 0.9256 (tt0) cc_final: 0.8682 (tt0) REVERT: EC 65 SER cc_start: 0.8970 (m) cc_final: 0.8478 (p) REVERT: EC 86 GLN cc_start: 0.9301 (mm-40) cc_final: 0.8919 (mm110) REVERT: EC 123 GLN cc_start: 0.9218 (mm-40) cc_final: 0.8916 (mm-40) REVERT: EC 129 ASP cc_start: 0.8555 (t70) cc_final: 0.8298 (t70) REVERT: EC 149 GLN cc_start: 0.9115 (mt0) cc_final: 0.8854 (mt0) REVERT: EC 199 ILE cc_start: 0.8681 (mt) cc_final: 0.8371 (mt) REVERT: EC 218 MET cc_start: 0.8549 (mtp) cc_final: 0.8252 (ttm) REVERT: EC 244 ASP cc_start: 0.8697 (OUTLIER) cc_final: 0.8218 (t70) REVERT: EC 258 ASN cc_start: 0.8503 (OUTLIER) cc_final: 0.7317 (p0) REVERT: ED 50 ASP cc_start: 0.8997 (p0) cc_final: 0.8610 (p0) REVERT: ED 54 GLU cc_start: 0.8772 (mt-10) cc_final: 0.8430 (mp0) REVERT: ED 100 LYS cc_start: 0.9065 (ttpt) cc_final: 0.8568 (ptpt) REVERT: ED 126 GLU cc_start: 0.8478 (tp30) cc_final: 0.8146 (tm-30) REVERT: ED 136 ASP cc_start: 0.8546 (t70) cc_final: 0.8255 (t0) REVERT: ED 141 LYS cc_start: 0.9139 (mmmt) cc_final: 0.8836 (mmmt) REVERT: EH 279 ASP cc_start: 0.9023 (m-30) cc_final: 0.8684 (t70) REVERT: EH 313 TYR cc_start: 0.8553 (m-80) cc_final: 0.8327 (m-80) REVERT: EH 339 GLU cc_start: 0.8188 (tt0) cc_final: 0.7940 (tt0) REVERT: EH 355 MET cc_start: 0.9088 (mtp) cc_final: 0.8784 (mtp) REVERT: EK 56 MET cc_start: 0.8514 (OUTLIER) cc_final: 0.8116 (ptp) REVERT: EK 65 ILE cc_start: 0.8965 (mm) cc_final: 0.8529 (mm) REVERT: EK 66 LYS cc_start: 0.8768 (tptm) cc_final: 0.8523 (tptm) REVERT: EK 147 GLN cc_start: 0.9345 (tp40) cc_final: 0.8992 (tp40) REVERT: EK 168 TYR cc_start: 0.8498 (t80) cc_final: 0.8205 (t80) REVERT: EK 181 GLU cc_start: 0.7100 (pm20) cc_final: 0.6616 (pm20) REVERT: Ed 32 ASN cc_start: 0.9452 (m110) cc_final: 0.9015 (m110) REVERT: Ed 59 GLU cc_start: 0.9291 (mt-10) cc_final: 0.8548 (mt-10) REVERT: Ed 152 GLN cc_start: 0.8840 (mp10) cc_final: 0.8556 (mp10) REVERT: FC 61 GLU cc_start: 0.8031 (tm-30) cc_final: 0.7603 (tm-30) REVERT: FC 86 GLN cc_start: 0.9274 (mm-40) cc_final: 0.8426 (mm-40) REVERT: FC 123 GLN cc_start: 0.9136 (mt0) cc_final: 0.8713 (mm-40) REVERT: FC 124 SER cc_start: 0.9427 (m) cc_final: 0.8920 (p) REVERT: FC 136 LYS cc_start: 0.8631 (mtmm) cc_final: 0.8382 (ptpp) REVERT: FC 155 TYR cc_start: 0.9141 (t80) cc_final: 0.8886 (t80) REVERT: FC 157 LYS cc_start: 0.7977 (tptt) cc_final: 0.7687 (tppt) REVERT: FC 182 ARG cc_start: 0.8301 (ttm110) cc_final: 0.7757 (ttm110) REVERT: FC 211 LEU cc_start: 0.9637 (OUTLIER) cc_final: 0.9318 (tt) REVERT: FD 43 GLU cc_start: 0.8553 (mt-10) cc_final: 0.8152 (pt0) REVERT: FD 54 GLU cc_start: 0.8922 (pt0) cc_final: 0.8559 (mp0) REVERT: FD 71 LEU cc_start: 0.9181 (tp) cc_final: 0.8430 (tt) REVERT: FD 78 ASN cc_start: 0.9297 (m-40) cc_final: 0.9056 (p0) REVERT: FD 95 THR cc_start: 0.8697 (p) cc_final: 0.8481 (p) REVERT: FD 111 LYS cc_start: 0.8440 (mmtm) cc_final: 0.8213 (pttm) REVERT: FD 124 LYS cc_start: 0.9305 (mtmm) cc_final: 0.8926 (mmmt) REVERT: FD 126 GLU cc_start: 0.8487 (tp30) cc_final: 0.7714 (tm-30) REVERT: FD 130 GLU cc_start: 0.8822 (mt-10) cc_final: 0.8610 (pm20) REVERT: FD 133 ARG cc_start: 0.8576 (ttt-90) cc_final: 0.8022 (ttm-80) REVERT: FD 152 GLN cc_start: 0.8126 (tm-30) cc_final: 0.7916 (tm-30) REVERT: FH 278 ASN cc_start: 0.7718 (t0) cc_final: 0.7355 (t0) REVERT: FH 309 ASN cc_start: 0.9541 (OUTLIER) cc_final: 0.9217 (p0) REVERT: FH 329 MET cc_start: 0.8035 (mtt) cc_final: 0.7699 (mtt) REVERT: FH 339 GLU cc_start: 0.8935 (tt0) cc_final: 0.8454 (tt0) REVERT: FH 355 MET cc_start: 0.9018 (mtm) cc_final: 0.8743 (mtp) REVERT: FK 55 LYS cc_start: 0.9324 (ttmm) cc_final: 0.8767 (ttmm) REVERT: FK 59 ASP cc_start: 0.8889 (m-30) cc_final: 0.8593 (m-30) REVERT: FK 76 ILE cc_start: 0.9407 (OUTLIER) cc_final: 0.9199 (mt) REVERT: FK 86 ASP cc_start: 0.9053 (OUTLIER) cc_final: 0.8771 (p0) REVERT: FK 100 ASN cc_start: 0.8208 (m-40) cc_final: 0.7619 (m-40) REVERT: FK 101 GLU cc_start: 0.8656 (tp30) cc_final: 0.8277 (tp30) REVERT: FK 107 LYS cc_start: 0.8910 (mmtm) cc_final: 0.8601 (mptt) REVERT: FK 129 GLU cc_start: 0.8566 (tp30) cc_final: 0.8172 (tm-30) REVERT: FK 157 GLN cc_start: 0.8612 (pt0) cc_final: 0.8025 (pm20) REVERT: FK 168 TYR cc_start: 0.8595 (t80) cc_final: 0.8366 (t80) REVERT: Fd 32 ASN cc_start: 0.9428 (m110) cc_final: 0.8837 (p0) REVERT: Fd 138 GLN cc_start: 0.9171 (tt0) cc_final: 0.8910 (tt0) REVERT: Fd 156 LEU cc_start: 0.9539 (OUTLIER) cc_final: 0.9314 (tt) REVERT: Fd 157 ARG cc_start: 0.8678 (OUTLIER) cc_final: 0.7310 (mtp85) REVERT: GC 77 LYS cc_start: 0.9555 (tttt) cc_final: 0.8829 (tttm) REVERT: GC 81 GLU cc_start: 0.8595 (mt-10) cc_final: 0.8204 (mp0) REVERT: GC 123 GLN cc_start: 0.9351 (mm-40) cc_final: 0.8801 (mm-40) REVERT: GC 136 LYS cc_start: 0.8966 (OUTLIER) cc_final: 0.8410 (mmmm) REVERT: GC 155 TYR cc_start: 0.8892 (t80) cc_final: 0.8574 (t80) REVERT: GC 182 ARG cc_start: 0.8444 (ttm110) cc_final: 0.7874 (ttm110) REVERT: GC 185 LYS cc_start: 0.8920 (mtmm) cc_final: 0.8656 (mttp) REVERT: GC 203 LYS cc_start: 0.9420 (ttpp) cc_final: 0.9142 (ttmm) REVERT: GC 218 MET cc_start: 0.8932 (ttp) cc_final: 0.8396 (ttp) REVERT: GC 239 GLU cc_start: 0.8690 (OUTLIER) cc_final: 0.8092 (tp30) REVERT: GC 258 ASN cc_start: 0.9199 (m-40) cc_final: 0.8562 (p0) REVERT: GD 26 LYS cc_start: 0.8925 (ptmt) cc_final: 0.8323 (ptpt) REVERT: GD 27 LYS cc_start: 0.8988 (mttp) cc_final: 0.8414 (mmmt) REVERT: GD 43 GLU cc_start: 0.8677 (mt-10) cc_final: 0.7954 (mt-10) REVERT: GD 80 GLN cc_start: 0.9306 (mm110) cc_final: 0.8967 (mm110) REVERT: GD 105 ARG cc_start: 0.8577 (ttm110) cc_final: 0.8209 (mtm180) REVERT: GD 130 GLU cc_start: 0.9083 (mt-10) cc_final: 0.8834 (mm-30) REVERT: GD 136 ASP cc_start: 0.8298 (t70) cc_final: 0.7807 (t0) REVERT: GH 312 MET cc_start: 0.8108 (ptp) cc_final: 0.7844 (ptm) REVERT: GH 329 MET cc_start: 0.8804 (mtt) cc_final: 0.8557 (mtt) REVERT: GH 338 TYR cc_start: 0.9467 (m-80) cc_final: 0.9232 (m-80) REVERT: GK 62 LYS cc_start: 0.9162 (mttt) cc_final: 0.8923 (mttp) REVERT: GK 72 GLN cc_start: 0.9094 (mt0) cc_final: 0.8786 (mt0) REVERT: GK 74 TYR cc_start: 0.8279 (m-80) cc_final: 0.7356 (m-80) REVERT: GK 83 LEU cc_start: 0.9270 (mt) cc_final: 0.8877 (mp) REVERT: GK 91 LEU cc_start: 0.9428 (mt) cc_final: 0.9158 (tp) REVERT: GK 96 TYR cc_start: 0.8837 (m-80) cc_final: 0.7892 (m-80) REVERT: GK 107 LYS cc_start: 0.9184 (ttmt) cc_final: 0.8789 (mtmt) REVERT: GK 147 GLN cc_start: 0.9163 (mm110) cc_final: 0.8898 (mm110) REVERT: GK 157 GLN cc_start: 0.9123 (pt0) cc_final: 0.8309 (pm20) REVERT: Gd 36 ASP cc_start: 0.8916 (t0) cc_final: 0.8121 (t0) REVERT: Gd 82 ARG cc_start: 0.8673 (OUTLIER) cc_final: 0.8066 (mmm-85) REVERT: Gd 138 GLN cc_start: 0.9102 (tt0) cc_final: 0.8458 (tt0) REVERT: HC 77 LYS cc_start: 0.9367 (tttt) cc_final: 0.8895 (ttmt) REVERT: HC 128 SER cc_start: 0.9503 (t) cc_final: 0.8919 (m) REVERT: HC 136 LYS cc_start: 0.8679 (mtmm) cc_final: 0.8022 (mtmm) REVERT: HC 203 LYS cc_start: 0.9517 (ttpp) cc_final: 0.9211 (ttpp) REVERT: HC 211 LEU cc_start: 0.9554 (OUTLIER) cc_final: 0.9291 (tp) REVERT: HC 214 LYS cc_start: 0.9168 (ttmm) cc_final: 0.8128 (ttmm) REVERT: HC 220 MET cc_start: 0.8932 (mtt) cc_final: 0.8616 (mmm) REVERT: HC 263 ARG cc_start: 0.8510 (mmm160) cc_final: 0.8024 (mmm-85) REVERT: HD 54 GLU cc_start: 0.8582 (OUTLIER) cc_final: 0.7891 (mp0) REVERT: HD 55 MET cc_start: 0.9240 (ttp) cc_final: 0.8798 (ttt) REVERT: HD 82 ARG cc_start: 0.8906 (tpp80) cc_final: 0.8482 (tpp80) REVERT: HD 142 LYS cc_start: 0.9376 (mmmm) cc_final: 0.9157 (mmmm) REVERT: HH 278 ASN cc_start: 0.8730 (t160) cc_final: 0.7113 (t0) REVERT: HH 297 VAL cc_start: 0.9561 (OUTLIER) cc_final: 0.8608 (m) REVERT: HH 313 TYR cc_start: 0.9199 (m-80) cc_final: 0.7924 (m-80) REVERT: HH 338 TYR cc_start: 0.8877 (m-80) cc_final: 0.8549 (m-80) REVERT: HH 339 GLU cc_start: 0.8885 (tt0) cc_final: 0.8295 (tt0) REVERT: HH 341 GLN cc_start: 0.9006 (mm-40) cc_final: 0.8541 (mm-40) REVERT: HH 342 LYS cc_start: 0.9228 (ptpt) cc_final: 0.8761 (ptpp) REVERT: HH 360 GLU cc_start: 0.8759 (mp0) cc_final: 0.8183 (mp0) REVERT: HK 56 MET cc_start: 0.8881 (ptp) cc_final: 0.8501 (ptp) REVERT: HK 101 GLU cc_start: 0.8444 (OUTLIER) cc_final: 0.8094 (pm20) REVERT: HK 107 LYS cc_start: 0.9481 (mttp) cc_final: 0.9182 (mttm) REVERT: HK 129 GLU cc_start: 0.8830 (tp30) cc_final: 0.8542 (tm-30) REVERT: HK 147 GLN cc_start: 0.9188 (mm-40) cc_final: 0.8689 (mm110) REVERT: Hd 30 ILE cc_start: 0.8937 (mm) cc_final: 0.8688 (mm) REVERT: Hd 52 MET cc_start: 0.8854 (mmm) cc_final: 0.8099 (mmm) REVERT: Hd 54 GLU cc_start: 0.8714 (OUTLIER) cc_final: 0.8336 (pp20) REVERT: Hd 55 MET cc_start: 0.9510 (tmm) cc_final: 0.9175 (tmm) REVERT: Hd 114 SER cc_start: 0.8537 (m) cc_final: 0.8285 (m) REVERT: Hd 123 THR cc_start: 0.8961 (OUTLIER) cc_final: 0.8417 (t) REVERT: Hd 126 GLU cc_start: 0.8836 (pm20) cc_final: 0.8556 (pm20) REVERT: Hd 130 GLU cc_start: 0.7973 (pm20) cc_final: 0.7704 (pm20) REVERT: IC 133 LYS cc_start: 0.9204 (tttm) cc_final: 0.8743 (tttp) REVERT: IC 179 TYR cc_start: 0.9129 (m-10) cc_final: 0.8381 (m-10) REVERT: IC 182 ARG cc_start: 0.8423 (ttm110) cc_final: 0.7825 (ttm110) REVERT: IC 185 LYS cc_start: 0.9235 (mtmm) cc_final: 0.8889 (mtmm) REVERT: IC 212 TYR cc_start: 0.9417 (t80) cc_final: 0.9104 (t80) REVERT: IC 218 MET cc_start: 0.9066 (mtp) cc_final: 0.8563 (ttm) REVERT: IC 258 ASN cc_start: 0.7917 (OUTLIER) cc_final: 0.7500 (p0) REVERT: ID 26 LYS cc_start: 0.8743 (ptmt) cc_final: 0.7872 (ptpt) REVERT: ID 40 LYS cc_start: 0.8914 (tttp) cc_final: 0.8416 (tttp) REVERT: ID 43 GLU cc_start: 0.9062 (OUTLIER) cc_final: 0.8605 (mt-10) REVERT: ID 50 ASP cc_start: 0.8519 (p0) cc_final: 0.8071 (p0) REVERT: ID 52 MET cc_start: 0.9191 (tpp) cc_final: 0.8906 (tpp) REVERT: ID 54 GLU cc_start: 0.8736 (mt-10) cc_final: 0.8230 (mp0) REVERT: ID 57 LYS cc_start: 0.9420 (mttt) cc_final: 0.9104 (mmtp) REVERT: ID 78 ASN cc_start: 0.9407 (OUTLIER) cc_final: 0.8832 (t0) REVERT: ID 109 LEU cc_start: 0.9444 (mm) cc_final: 0.8717 (mp) REVERT: ID 146 HIS cc_start: 0.8214 (OUTLIER) cc_final: 0.7306 (m-70) REVERT: IH 278 ASN cc_start: 0.8893 (t0) cc_final: 0.8342 (t0) REVERT: IH 281 LEU cc_start: 0.9315 (OUTLIER) cc_final: 0.8861 (mm) REVERT: IH 297 VAL cc_start: 0.9489 (OUTLIER) cc_final: 0.8013 (m) REVERT: IH 339 GLU cc_start: 0.8885 (OUTLIER) cc_final: 0.8403 (tt0) REVERT: IH 360 GLU cc_start: 0.8516 (mp0) cc_final: 0.7988 (mp0) REVERT: IK 96 TYR cc_start: 0.8829 (m-80) cc_final: 0.7529 (m-80) REVERT: IK 101 GLU cc_start: 0.8416 (pt0) cc_final: 0.8123 (pm20) REVERT: IK 107 LYS cc_start: 0.9073 (mmtm) cc_final: 0.8714 (mptt) REVERT: IK 108 GLN cc_start: 0.9111 (mm-40) cc_final: 0.8725 (mm-40) REVERT: IK 122 LYS cc_start: 0.9439 (mttp) cc_final: 0.8687 (tptp) REVERT: IK 127 LYS cc_start: 0.9019 (tmtt) cc_final: 0.8723 (tmtt) REVERT: IK 145 TRP cc_start: 0.9310 (t-100) cc_final: 0.9000 (t-100) REVERT: IK 168 TYR cc_start: 0.8559 (t80) cc_final: 0.8272 (t80) REVERT: IK 181 GLU cc_start: 0.6650 (pm20) cc_final: 0.5715 (pm20) REVERT: Id 55 MET cc_start: 0.9419 (tmm) cc_final: 0.9091 (tmm) REVERT: Id 59 GLU cc_start: 0.9388 (mt-10) cc_final: 0.9105 (mt-10) REVERT: Id 63 THR cc_start: 0.9354 (OUTLIER) cc_final: 0.9073 (p) REVERT: Id 80 GLN cc_start: 0.9055 (mm-40) cc_final: 0.8584 (mm110) REVERT: JC 77 LYS cc_start: 0.9490 (tttt) cc_final: 0.8782 (ttpp) REVERT: JC 86 GLN cc_start: 0.9425 (mm-40) cc_final: 0.8602 (mm-40) REVERT: JC 95 ASP cc_start: 0.8979 (t0) cc_final: 0.8533 (t0) REVERT: JC 123 GLN cc_start: 0.9104 (mt0) cc_final: 0.8764 (mp10) REVERT: JC 133 LYS cc_start: 0.8947 (tttm) cc_final: 0.8545 (tppt) REVERT: JC 155 TYR cc_start: 0.9170 (t80) cc_final: 0.7867 (t80) REVERT: JC 185 LYS cc_start: 0.9119 (mtmm) cc_final: 0.8315 (mtmm) REVERT: JC 214 LYS cc_start: 0.9123 (ttpt) cc_final: 0.8605 (ttmm) REVERT: JC 220 MET cc_start: 0.9577 (mtt) cc_final: 0.9174 (mtt) REVERT: JC 259 SER cc_start: 0.9525 (p) cc_final: 0.9131 (p) REVERT: JD 27 LYS cc_start: 0.8766 (mmmt) cc_final: 0.8420 (mtmm) REVERT: JD 40 LYS cc_start: 0.8803 (tttt) cc_final: 0.8347 (mtpp) REVERT: JD 43 GLU cc_start: 0.8654 (mt-10) cc_final: 0.7924 (mt-10) REVERT: JD 55 MET cc_start: 0.8625 (ttp) cc_final: 0.7986 (ttt) REVERT: JD 59 GLU cc_start: 0.7752 (mt-10) cc_final: 0.7069 (mt-10) REVERT: JD 80 GLN cc_start: 0.9125 (mm110) cc_final: 0.8868 (mm-40) REVERT: JD 92 GLU cc_start: 0.8990 (pm20) cc_final: 0.8684 (pm20) REVERT: JD 95 THR cc_start: 0.8849 (p) cc_final: 0.8200 (p) REVERT: JD 106 PHE cc_start: 0.8825 (t80) cc_final: 0.8308 (t80) REVERT: JH 278 ASN cc_start: 0.7766 (t0) cc_final: 0.7389 (t0) REVERT: JH 286 GLU cc_start: 0.8637 (mm-30) cc_final: 0.8349 (mm-30) REVERT: JH 297 VAL cc_start: 0.9437 (OUTLIER) cc_final: 0.9126 (m) REVERT: JH 314 VAL cc_start: 0.9434 (OUTLIER) cc_final: 0.9190 (m) REVERT: JH 341 GLN cc_start: 0.8257 (mm-40) cc_final: 0.7799 (mm110) REVERT: JH 355 MET cc_start: 0.9288 (mmm) cc_final: 0.8865 (mmm) REVERT: JH 360 GLU cc_start: 0.8248 (mp0) cc_final: 0.7808 (mp0) REVERT: JK 62 LYS cc_start: 0.9163 (mttm) cc_final: 0.8904 (mtmt) REVERT: JK 96 TYR cc_start: 0.8750 (m-80) cc_final: 0.7997 (m-80) REVERT: JK 100 ASN cc_start: 0.8098 (m-40) cc_final: 0.7547 (m-40) REVERT: JK 108 GLN cc_start: 0.9193 (mm-40) cc_final: 0.8593 (mm110) REVERT: JK 122 LYS cc_start: 0.8417 (tmmt) cc_final: 0.7968 (tptp) REVERT: JK 145 TRP cc_start: 0.9330 (t-100) cc_final: 0.8871 (t-100) REVERT: JK 168 TYR cc_start: 0.8820 (t80) cc_final: 0.8465 (t80) REVERT: JK 181 GLU cc_start: 0.8220 (OUTLIER) cc_final: 0.7424 (pt0) REVERT: Jd 41 LEU cc_start: 0.9693 (mt) cc_final: 0.9469 (mt) REVERT: Jd 126 GLU cc_start: 0.8683 (mm-30) cc_final: 0.7873 (mm-30) REVERT: Jd 130 GLU cc_start: 0.8987 (mm-30) cc_final: 0.8495 (tm-30) REVERT: Jd 134 ASP cc_start: 0.8545 (p0) cc_final: 0.7774 (p0) REVERT: Jd 138 GLN cc_start: 0.9262 (tt0) cc_final: 0.8953 (tt0) REVERT: Jd 150 ASN cc_start: 0.8787 (p0) cc_final: 0.8370 (p0) REVERT: KC 85 LYS cc_start: 0.9274 (ttpp) cc_final: 0.8785 (ptpp) REVERT: KC 86 GLN cc_start: 0.9339 (mm-40) cc_final: 0.8417 (mm-40) REVERT: KC 123 GLN cc_start: 0.9163 (mt0) cc_final: 0.8123 (mm-40) REVERT: KC 136 LYS cc_start: 0.8701 (mtmm) cc_final: 0.8391 (mtmm) REVERT: KC 137 GLN cc_start: 0.7906 (mm-40) cc_final: 0.7703 (tp40) REVERT: KC 182 ARG cc_start: 0.8304 (ttm110) cc_final: 0.7732 (ttm-80) REVERT: KC 190 GLN cc_start: 0.8910 (OUTLIER) cc_final: 0.8196 (tm-30) REVERT: KC 203 LYS cc_start: 0.9319 (ttpp) cc_final: 0.9023 (ttpp) REVERT: KC 204 GLU cc_start: 0.9148 (tt0) cc_final: 0.8924 (tt0) REVERT: KC 205 ASP cc_start: 0.9331 (m-30) cc_final: 0.8917 (m-30) REVERT: KC 209 MET cc_start: 0.9327 (mtm) cc_final: 0.9001 (mtm) REVERT: KC 220 MET cc_start: 0.9086 (mtt) cc_final: 0.8770 (mmt) REVERT: KC 239 GLU cc_start: 0.8829 (OUTLIER) cc_final: 0.8364 (pp20) REVERT: KD 40 LYS cc_start: 0.9010 (tttt) cc_final: 0.8267 (tttp) REVERT: KD 43 GLU cc_start: 0.8932 (mt-10) cc_final: 0.8708 (mt-10) REVERT: KD 57 LYS cc_start: 0.9029 (mttt) cc_final: 0.8765 (mttt) REVERT: KD 62 ILE cc_start: 0.8562 (OUTLIER) cc_final: 0.7825 (tp) REVERT: KD 80 GLN cc_start: 0.9349 (mm-40) cc_final: 0.9083 (mm-40) REVERT: KD 118 LEU cc_start: 0.9290 (mp) cc_final: 0.9058 (mp) REVERT: KD 124 LYS cc_start: 0.8988 (mtpp) cc_final: 0.8591 (mmtt) REVERT: KD 126 GLU cc_start: 0.8526 (tp30) cc_final: 0.8098 (tp30) REVERT: KD 133 ARG cc_start: 0.9212 (ttt-90) cc_final: 0.8960 (ttt90) REVERT: KH 278 ASN cc_start: 0.8360 (t0) cc_final: 0.8096 (t0) REVERT: KH 302 ASP cc_start: 0.8948 (t0) cc_final: 0.8540 (t70) REVERT: KH 311 LYS cc_start: 0.9358 (mttm) cc_final: 0.9117 (mttm) REVERT: KH 329 MET cc_start: 0.8528 (mtt) cc_final: 0.8159 (mtm) REVERT: KH 339 GLU cc_start: 0.8493 (tt0) cc_final: 0.7787 (tt0) REVERT: KH 355 MET cc_start: 0.8975 (mtp) cc_final: 0.7924 (mtp) REVERT: KH 358 LYS cc_start: 0.8237 (mptt) cc_final: 0.8027 (mmtt) REVERT: KK 62 LYS cc_start: 0.9486 (mttt) cc_final: 0.9078 (mtmm) REVERT: KK 72 GLN cc_start: 0.8741 (mt0) cc_final: 0.8191 (mt0) REVERT: KK 74 TYR cc_start: 0.8212 (m-80) cc_final: 0.7974 (m-80) REVERT: KK 86 ASP cc_start: 0.9060 (OUTLIER) cc_final: 0.8709 (p0) REVERT: KK 107 LYS cc_start: 0.9172 (mttp) cc_final: 0.8720 (mmtm) REVERT: KK 155 PHE cc_start: 0.9387 (m-80) cc_final: 0.8969 (m-80) REVERT: KK 163 LYS cc_start: 0.9624 (mtpp) cc_final: 0.9344 (mtpp) REVERT: KK 168 TYR cc_start: 0.8099 (t80) cc_final: 0.7524 (t80) REVERT: KK 181 GLU cc_start: 0.7550 (pm20) cc_final: 0.6869 (pm20) REVERT: Kd 52 MET cc_start: 0.8974 (tpp) cc_final: 0.8458 (tmm) REVERT: Kd 59 GLU cc_start: 0.9073 (mt-10) cc_final: 0.8440 (mt-10) REVERT: Kd 138 GLN cc_start: 0.8929 (tt0) cc_final: 0.8633 (tt0) REVERT: LC 65 SER cc_start: 0.8935 (m) cc_final: 0.8486 (p) REVERT: LC 77 LYS cc_start: 0.9376 (tttt) cc_final: 0.8866 (ttpp) REVERT: LC 81 GLU cc_start: 0.8386 (mp0) cc_final: 0.8172 (mp0) REVERT: LC 106 LEU cc_start: 0.8989 (tp) cc_final: 0.8657 (tp) REVERT: LC 123 GLN cc_start: 0.9079 (mt0) cc_final: 0.8672 (mp10) REVERT: LC 133 LYS cc_start: 0.8921 (tttt) cc_final: 0.8602 (tttp) REVERT: LC 136 LYS cc_start: 0.8983 (mtpp) cc_final: 0.8452 (mtmt) REVERT: LC 146 THR cc_start: 0.9485 (p) cc_final: 0.8997 (p) REVERT: LC 149 GLN cc_start: 0.8514 (mt0) cc_final: 0.7957 (mp10) REVERT: LC 209 MET cc_start: 0.9138 (mtt) cc_final: 0.8536 (mpp) REVERT: LC 211 LEU cc_start: 0.9502 (tp) cc_final: 0.9075 (tp) REVERT: LD 26 LYS cc_start: 0.8955 (ptmt) cc_final: 0.8341 (ptpt) REVERT: LD 50 ASP cc_start: 0.8848 (p0) cc_final: 0.8368 (p0) REVERT: LD 52 MET cc_start: 0.9075 (mmm) cc_final: 0.8622 (tpp) REVERT: LD 54 GLU cc_start: 0.8409 (mt-10) cc_final: 0.7895 (mp0) REVERT: LD 71 LEU cc_start: 0.9294 (OUTLIER) cc_final: 0.8869 (tt) REVERT: LD 94 LEU cc_start: 0.9497 (tp) cc_final: 0.9261 (mp) REVERT: LD 106 PHE cc_start: 0.8671 (t80) cc_final: 0.8162 (t80) REVERT: LD 155 GLU cc_start: 0.8183 (pt0) cc_final: 0.7241 (pt0) REVERT: LH 278 ASN cc_start: 0.7626 (t0) cc_final: 0.7340 (t0) REVERT: LH 317 ASN cc_start: 0.9238 (OUTLIER) cc_final: 0.8764 (p0) REVERT: LH 335 THR cc_start: 0.8807 (m) cc_final: 0.7810 (p) REVERT: LH 342 LYS cc_start: 0.9369 (OUTLIER) cc_final: 0.9046 (ptmt) REVERT: LH 355 MET cc_start: 0.8910 (mtp) cc_final: 0.8699 (mtp) REVERT: LK 59 ASP cc_start: 0.9252 (m-30) cc_final: 0.8925 (m-30) REVERT: LK 107 LYS cc_start: 0.9220 (mttp) cc_final: 0.8844 (mmtt) REVERT: LK 122 LYS cc_start: 0.9500 (mttm) cc_final: 0.8789 (tptp) REVERT: Ld 59 GLU cc_start: 0.8623 (mt-10) cc_final: 0.8339 (mt-10) REVERT: Ld 63 THR cc_start: 0.9214 (OUTLIER) cc_final: 0.8857 (p) REVERT: Ld 80 GLN cc_start: 0.9215 (tp40) cc_final: 0.8121 (pt0) REVERT: Ld 130 GLU cc_start: 0.8834 (mm-30) cc_final: 0.8333 (mm-30) REVERT: MC 65 SER cc_start: 0.9208 (m) cc_final: 0.8823 (p) REVERT: MC 69 GLN cc_start: 0.8283 (pm20) cc_final: 0.8026 (pm20) REVERT: MC 77 LYS cc_start: 0.9372 (tttt) cc_final: 0.9090 (tttp) REVERT: MC 90 LEU cc_start: 0.9709 (mt) cc_final: 0.9378 (mp) REVERT: MC 93 ILE cc_start: 0.9428 (mm) cc_final: 0.9173 (mm) REVERT: MC 94 TYR cc_start: 0.9581 (m-80) cc_final: 0.9108 (m-10) REVERT: MC 123 GLN cc_start: 0.9042 (mt0) cc_final: 0.8626 (mt0) REVERT: MC 136 LYS cc_start: 0.8985 (mtpt) cc_final: 0.8541 (mtmt) REVERT: MC 153 MET cc_start: 0.9024 (OUTLIER) cc_final: 0.8627 (mtp) REVERT: MC 157 LYS cc_start: 0.8333 (tptt) cc_final: 0.7757 (tptt) REVERT: MC 182 ARG cc_start: 0.8659 (ttm110) cc_final: 0.8445 (ttm110) REVERT: MC 203 LYS cc_start: 0.9594 (ttpp) cc_final: 0.9233 (ttmm) REVERT: MC 214 LYS cc_start: 0.9311 (ttpt) cc_final: 0.8840 (ttmm) REVERT: MC 258 ASN cc_start: 0.9085 (OUTLIER) cc_final: 0.8545 (p0) REVERT: MD 62 ILE cc_start: 0.9490 (mm) cc_final: 0.9019 (mt) REVERT: MD 78 ASN cc_start: 0.9066 (m-40) cc_final: 0.8817 (t0) REVERT: MD 79 LEU cc_start: 0.9555 (mt) cc_final: 0.9140 (tt) REVERT: MD 126 GLU cc_start: 0.7935 (OUTLIER) cc_final: 0.7452 (tp30) REVERT: MD 131 ILE cc_start: 0.9609 (mt) cc_final: 0.9285 (mt) REVERT: MD 152 GLN cc_start: 0.9096 (mt0) cc_final: 0.8517 (pp30) REVERT: MH 278 ASN cc_start: 0.8845 (t0) cc_final: 0.8544 (t0) REVERT: MH 286 GLU cc_start: 0.9181 (mm-30) cc_final: 0.8807 (mp0) REVERT: MH 336 HIS cc_start: 0.7863 (OUTLIER) cc_final: 0.7122 (m-70) REVERT: MH 358 LYS cc_start: 0.8396 (mptt) cc_final: 0.8109 (mmtp) REVERT: MK 50 ASP cc_start: 0.8112 (OUTLIER) cc_final: 0.7711 (p0) REVERT: MK 66 LYS cc_start: 0.9338 (tppt) cc_final: 0.9116 (tppt) REVERT: MK 122 LYS cc_start: 0.9128 (mttp) cc_final: 0.8463 (tppp) REVERT: MK 129 GLU cc_start: 0.8797 (tp30) cc_final: 0.8365 (tt0) REVERT: MK 181 GLU cc_start: 0.7516 (pm20) cc_final: 0.6829 (pm20) REVERT: Md 54 GLU cc_start: 0.8291 (pp20) cc_final: 0.7538 (pp20) REVERT: Md 55 MET cc_start: 0.9740 (tmm) cc_final: 0.9402 (ppp) REVERT: Md 75 ASN cc_start: 0.8634 (OUTLIER) cc_final: 0.8344 (p0) REVERT: Md 93 GLU cc_start: 0.8830 (mm-30) cc_final: 0.8531 (tp30) REVERT: Md 105 ARG cc_start: 0.8720 (mtm110) cc_final: 0.8355 (ttp-110) REVERT: Md 125 ASP cc_start: 0.8656 (t0) cc_final: 0.8203 (t0) REVERT: Md 126 GLU cc_start: 0.7374 (OUTLIER) cc_final: 0.7167 (mp0) REVERT: Md 141 LYS cc_start: 0.8779 (mtmm) cc_final: 0.8313 (mtmm) REVERT: Md 157 ARG cc_start: 0.8571 (OUTLIER) cc_final: 0.7859 (mtt-85) REVERT: N 104 LYS cc_start: 0.9012 (tptt) cc_final: 0.8742 (tptp) REVERT: N 111 LYS cc_start: 0.9354 (tttm) cc_final: 0.9066 (tptp) REVERT: N 118 GLU cc_start: 0.8565 (tp30) cc_final: 0.7880 (tp30) REVERT: N 131 LYS cc_start: 0.9049 (mttt) cc_final: 0.8648 (mtmm) REVERT: N 136 SER cc_start: 0.9492 (t) cc_final: 0.9160 (p) REVERT: N 178 LYS cc_start: 0.8349 (mtmt) cc_final: 0.7921 (mttt) REVERT: N 180 LYS cc_start: 0.9228 (mtmt) cc_final: 0.8594 (ttpt) REVERT: N 183 GLN cc_start: 0.8082 (tp40) cc_final: 0.7552 (tp40) REVERT: N 206 GLU cc_start: 0.8859 (tp30) cc_final: 0.8508 (tp30) REVERT: N 210 ASP cc_start: 0.8453 (p0) cc_final: 0.8134 (p0) REVERT: O 111 LYS cc_start: 0.9385 (tppp) cc_final: 0.9067 (tppp) REVERT: O 131 LYS cc_start: 0.8778 (mttm) cc_final: 0.8427 (mttp) REVERT: O 132 TYR cc_start: 0.8420 (m-80) cc_final: 0.7887 (m-10) REVERT: O 134 MET cc_start: 0.6637 (mtm) cc_final: 0.6431 (mtt) REVERT: O 180 LYS cc_start: 0.9448 (mtmt) cc_final: 0.8863 (ttpt) REVERT: O 185 GLN cc_start: 0.8801 (mt0) cc_final: 0.8455 (mt0) REVERT: O 217 ASN cc_start: 0.8350 (m-40) cc_final: 0.8071 (m-40) REVERT: P 110 GLN cc_start: 0.8563 (tt0) cc_final: 0.8274 (tt0) REVERT: P 113 ASP cc_start: 0.8142 (p0) cc_final: 0.7899 (p0) REVERT: P 131 LYS cc_start: 0.8677 (mtpp) cc_final: 0.8198 (mtmm) REVERT: P 132 TYR cc_start: 0.8762 (m-10) cc_final: 0.8395 (m-10) REVERT: P 134 MET cc_start: 0.8276 (OUTLIER) cc_final: 0.7973 (mmm) REVERT: P 149 ASN cc_start: 0.9375 (m-40) cc_final: 0.9123 (m110) REVERT: P 156 ASN cc_start: 0.9280 (m-40) cc_final: 0.8996 (m-40) REVERT: P 170 ASP cc_start: 0.7155 (p0) cc_final: 0.6521 (p0) REVERT: P 171 ASN cc_start: 0.9152 (p0) cc_final: 0.8868 (p0) REVERT: P 172 VAL cc_start: 0.9281 (t) cc_final: 0.8921 (p) REVERT: P 178 LYS cc_start: 0.8834 (mttt) cc_final: 0.8351 (mttp) REVERT: P 180 LYS cc_start: 0.9515 (mtmt) cc_final: 0.8800 (ttpt) REVERT: P 201 LYS cc_start: 0.8840 (mmtt) cc_final: 0.8531 (mmmt) REVERT: P 217 ASN cc_start: 0.8722 (m-40) cc_final: 0.8412 (m-40) REVERT: Q 118 GLU cc_start: 0.7930 (tp30) cc_final: 0.7440 (mm-30) REVERT: Q 134 MET cc_start: 0.7874 (mtm) cc_final: 0.7013 (mtm) REVERT: Q 140 LEU cc_start: 0.8930 (mt) cc_final: 0.8591 (mm) REVERT: Q 156 ASN cc_start: 0.8974 (m-40) cc_final: 0.8611 (m110) REVERT: Q 185 GLN cc_start: 0.8709 (mt0) cc_final: 0.8305 (mt0) REVERT: Q 196 ASN cc_start: 0.9455 (OUTLIER) cc_final: 0.8961 (t0) REVERT: R 110 GLN cc_start: 0.8699 (tp40) cc_final: 0.8326 (tt0) REVERT: R 113 ASP cc_start: 0.8725 (p0) cc_final: 0.8305 (p0) REVERT: R 131 LYS cc_start: 0.9075 (mtpp) cc_final: 0.8619 (tmtt) REVERT: R 134 MET cc_start: 0.8558 (OUTLIER) cc_final: 0.8094 (mtm) REVERT: R 142 GLU cc_start: 0.6190 (mm-30) cc_final: 0.5815 (mm-30) REVERT: R 145 TYR cc_start: 0.8892 (p90) cc_final: 0.8448 (p90) REVERT: R 149 ASN cc_start: 0.9270 (m-40) cc_final: 0.8922 (m110) REVERT: R 180 LYS cc_start: 0.9373 (mtmt) cc_final: 0.8658 (ttpp) REVERT: R 182 SER cc_start: 0.9289 (OUTLIER) cc_final: 0.8173 (t) REVERT: R 183 GLN cc_start: 0.8956 (tp40) cc_final: 0.8652 (tp40) REVERT: R 201 LYS cc_start: 0.8750 (mmpt) cc_final: 0.8268 (mmpt) REVERT: R 206 GLU cc_start: 0.8884 (tp30) cc_final: 0.8555 (tm-30) REVERT: S 104 LYS cc_start: 0.9022 (tptt) cc_final: 0.8716 (tppt) REVERT: S 119 TYR cc_start: 0.7473 (t80) cc_final: 0.7259 (t80) REVERT: S 131 LYS cc_start: 0.8667 (mtpp) cc_final: 0.8449 (mtmm) REVERT: S 156 ASN cc_start: 0.8857 (m110) cc_final: 0.8540 (m110) REVERT: S 170 ASP cc_start: 0.8602 (p0) cc_final: 0.8163 (p0) REVERT: S 178 LYS cc_start: 0.8663 (mtmt) cc_final: 0.8445 (mtmm) REVERT: S 179 ARG cc_start: 0.9124 (ttp80) cc_final: 0.8810 (tmm-80) REVERT: S 183 GLN cc_start: 0.8220 (tp40) cc_final: 0.7560 (tp40) REVERT: S 185 GLN cc_start: 0.8624 (mt0) cc_final: 0.7819 (mm110) REVERT: S 206 GLU cc_start: 0.8610 (tp30) cc_final: 0.7942 (tp30) REVERT: T 111 LYS cc_start: 0.8948 (tttp) cc_final: 0.8146 (mmtt) REVERT: T 131 LYS cc_start: 0.8742 (mttp) cc_final: 0.8283 (mtpp) REVERT: T 142 GLU cc_start: 0.6733 (mm-30) cc_final: 0.6215 (tp30) REVERT: T 169 THR cc_start: 0.8421 (p) cc_final: 0.8168 (p) REVERT: T 170 ASP cc_start: 0.6377 (p0) cc_final: 0.5782 (p0) REVERT: T 171 ASN cc_start: 0.9009 (p0) cc_final: 0.8800 (p0) REVERT: T 180 LYS cc_start: 0.9032 (mtmt) cc_final: 0.8498 (ttpt) REVERT: T 196 ASN cc_start: 0.9104 (OUTLIER) cc_final: 0.8430 (t0) REVERT: T 210 ASP cc_start: 0.7934 (p0) cc_final: 0.7672 (p0) REVERT: T 221 HIS cc_start: 0.8162 (OUTLIER) cc_final: 0.7194 (t-90) REVERT: T 225 GLN cc_start: 0.8244 (mt0) cc_final: 0.7315 (mp10) REVERT: U 113 ASP cc_start: 0.8418 (p0) cc_final: 0.8203 (p0) REVERT: U 115 GLN cc_start: 0.8759 (tt0) cc_final: 0.8499 (tp40) REVERT: U 131 LYS cc_start: 0.9142 (mttm) cc_final: 0.8336 (tttp) REVERT: U 134 MET cc_start: 0.7842 (OUTLIER) cc_final: 0.7425 (mpp) REVERT: U 156 ASN cc_start: 0.9352 (m110) cc_final: 0.9051 (m110) REVERT: U 171 ASN cc_start: 0.9136 (p0) cc_final: 0.8606 (p0) REVERT: U 178 LYS cc_start: 0.8850 (mtmt) cc_final: 0.8203 (mttt) REVERT: U 180 LYS cc_start: 0.9469 (mtmt) cc_final: 0.8927 (ttpt) REVERT: U 183 GLN cc_start: 0.8585 (tp40) cc_final: 0.7699 (tp40) REVERT: U 206 GLU cc_start: 0.8935 (tp30) cc_final: 0.8412 (tp30) REVERT: U 210 ASP cc_start: 0.8869 (p0) cc_final: 0.8492 (p0) REVERT: U 217 ASN cc_start: 0.9241 (m-40) cc_final: 0.8742 (t0) REVERT: V 115 GLN cc_start: 0.8983 (tt0) cc_final: 0.8626 (mt0) REVERT: V 134 MET cc_start: 0.7851 (mpt) cc_final: 0.6805 (mpp) REVERT: V 142 GLU cc_start: 0.6733 (mm-30) cc_final: 0.6476 (mm-30) REVERT: V 171 ASN cc_start: 0.9380 (p0) cc_final: 0.9095 (p0) REVERT: V 178 LYS cc_start: 0.9260 (mtmt) cc_final: 0.8667 (mtmm) REVERT: V 180 LYS cc_start: 0.9469 (mtmt) cc_final: 0.9175 (ttpt) REVERT: V 204 LYS cc_start: 0.9142 (tmtt) cc_final: 0.8870 (tptm) REVERT: V 217 ASN cc_start: 0.8809 (m-40) cc_final: 0.8312 (m-40) REVERT: W 131 LYS cc_start: 0.8839 (OUTLIER) cc_final: 0.8370 (mtpp) REVERT: W 132 TYR cc_start: 0.7965 (m-80) cc_final: 0.7731 (m-10) REVERT: W 145 TYR cc_start: 0.8436 (p90) cc_final: 0.8041 (p90) REVERT: W 156 ASN cc_start: 0.9287 (m-40) cc_final: 0.8933 (m110) REVERT: W 170 ASP cc_start: 0.8351 (p0) cc_final: 0.7362 (p0) REVERT: W 178 LYS cc_start: 0.8372 (mtmt) cc_final: 0.7810 (mttt) REVERT: W 180 LYS cc_start: 0.9408 (mtmt) cc_final: 0.8902 (ttpt) REVERT: W 183 GLN cc_start: 0.8619 (tp40) cc_final: 0.8273 (tp40) REVERT: W 196 ASN cc_start: 0.9178 (OUTLIER) cc_final: 0.8882 (t0) REVERT: W 201 LYS cc_start: 0.8766 (mmtt) cc_final: 0.8256 (mmmt) REVERT: W 204 LYS cc_start: 0.9017 (tmtt) cc_final: 0.8526 (tptt) REVERT: W 206 GLU cc_start: 0.8560 (tp30) cc_final: 0.8156 (tp30) REVERT: W 210 ASP cc_start: 0.8784 (p0) cc_final: 0.8354 (p0) REVERT: W 211 LYS cc_start: 0.9325 (mtmt) cc_final: 0.9099 (mtpp) REVERT: W 217 ASN cc_start: 0.8496 (m-40) cc_final: 0.8163 (m-40) REVERT: X 104 LYS cc_start: 0.9417 (tptt) cc_final: 0.9197 (tptp) REVERT: X 113 ASP cc_start: 0.8501 (p0) cc_final: 0.8177 (p0) REVERT: X 115 GLN cc_start: 0.9044 (tt0) cc_final: 0.8658 (tt0) REVERT: X 131 LYS cc_start: 0.8799 (mtpp) cc_final: 0.8470 (tptt) REVERT: X 132 TYR cc_start: 0.8547 (m-10) cc_final: 0.7865 (m-10) REVERT: X 142 GLU cc_start: 0.7195 (mm-30) cc_final: 0.6809 (mm-30) REVERT: X 149 ASN cc_start: 0.9289 (m-40) cc_final: 0.8529 (m110) REVERT: X 170 ASP cc_start: 0.8679 (p0) cc_final: 0.7636 (p0) REVERT: X 178 LYS cc_start: 0.9060 (mttt) cc_final: 0.8558 (mttm) REVERT: X 180 LYS cc_start: 0.9368 (mtmt) cc_final: 0.8383 (ttpp) REVERT: X 204 LYS cc_start: 0.9221 (tmtt) cc_final: 0.8898 (tptt) REVERT: X 206 GLU cc_start: 0.8823 (tp30) cc_final: 0.8164 (tm-30) REVERT: Y 110 GLN cc_start: 0.8881 (tp40) cc_final: 0.8419 (tt0) REVERT: Y 149 ASN cc_start: 0.9215 (m110) cc_final: 0.8933 (m-40) REVERT: Y 170 ASP cc_start: 0.7760 (p0) cc_final: 0.7067 (p0) REVERT: Y 178 LYS cc_start: 0.8179 (mtmt) cc_final: 0.7185 (mttp) REVERT: Y 180 LYS cc_start: 0.9505 (mtmt) cc_final: 0.8732 (ttpt) REVERT: Y 183 GLN cc_start: 0.8769 (tp40) cc_final: 0.8263 (tp-100) REVERT: Y 196 ASN cc_start: 0.9321 (t0) cc_final: 0.8834 (t0) REVERT: Y 208 TYR cc_start: 0.8535 (m-80) cc_final: 0.8136 (m-80) REVERT: Y 210 ASP cc_start: 0.8725 (p0) cc_final: 0.8440 (p0) REVERT: Z 104 LYS cc_start: 0.9562 (tptt) cc_final: 0.9354 (tppt) REVERT: Z 113 ASP cc_start: 0.8325 (p0) cc_final: 0.7926 (p0) REVERT: Z 118 GLU cc_start: 0.8502 (tp30) cc_final: 0.8072 (tp30) REVERT: Z 131 LYS cc_start: 0.9063 (mtpp) cc_final: 0.8578 (tptt) REVERT: Z 132 TYR cc_start: 0.8754 (m-80) cc_final: 0.7833 (m-80) REVERT: Z 149 ASN cc_start: 0.9310 (m-40) cc_final: 0.8831 (m110) REVERT: Z 170 ASP cc_start: 0.8269 (p0) cc_final: 0.7882 (p0) REVERT: Z 180 LYS cc_start: 0.9459 (mtmt) cc_final: 0.8829 (ttpt) REVERT: Z 181 LEU cc_start: 0.9548 (OUTLIER) cc_final: 0.9291 (tm) REVERT: Z 203 LEU cc_start: 0.9041 (mp) cc_final: 0.8781 (mp) REVERT: Z 204 LYS cc_start: 0.9376 (tmtt) cc_final: 0.9143 (tptp) outliers start: 520 outliers final: 395 residues processed: 3207 average time/residue: 1.0526 time to fit residues: 5755.1156 Evaluate side-chains 3224 residues out of total 9399 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 464 poor density : 2760 time to evaluate : 8.528 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AC residue 211 LEU Chi-restraints excluded: chain AC residue 229 THR Chi-restraints excluded: chain AC residue 231 LEU Chi-restraints excluded: chain AD residue 58 VAL Chi-restraints excluded: chain AD residue 108 VAL Chi-restraints excluded: chain AH residue 288 VAL Chi-restraints excluded: chain AH residue 317 ASN Chi-restraints excluded: chain AH residue 345 VAL Chi-restraints excluded: chain AK residue 46 ASP Chi-restraints excluded: chain AK residue 86 ASP Chi-restraints excluded: chain AK residue 115 THR Chi-restraints excluded: chain AK residue 119 TYR Chi-restraints excluded: chain AK residue 188 VAL Chi-restraints excluded: chain Ad residue 63 THR Chi-restraints excluded: chain Ad residue 95 THR Chi-restraints excluded: chain Ad residue 117 VAL Chi-restraints excluded: chain BC residue 143 THR Chi-restraints excluded: chain BC residue 189 ASP Chi-restraints excluded: chain BC residue 199 ILE Chi-restraints excluded: chain BC residue 229 THR Chi-restraints excluded: chain BC residue 257 VAL Chi-restraints excluded: chain BC residue 258 ASN Chi-restraints excluded: chain BC residue 259 SER Chi-restraints excluded: chain BD residue 43 GLU Chi-restraints excluded: chain BD residue 63 THR Chi-restraints excluded: chain BD residue 68 ASP Chi-restraints excluded: chain BD residue 85 VAL Chi-restraints excluded: chain BD residue 87 TRP Chi-restraints excluded: chain BD residue 121 ILE Chi-restraints excluded: chain BH residue 288 VAL Chi-restraints excluded: chain BH residue 296 LEU Chi-restraints excluded: chain BH residue 298 VAL Chi-restraints excluded: chain BH residue 319 THR Chi-restraints excluded: chain BH residue 340 MET Chi-restraints excluded: chain BK residue 46 ASP Chi-restraints excluded: chain BK residue 86 ASP Chi-restraints excluded: chain BK residue 88 SER Chi-restraints excluded: chain BK residue 117 THR Chi-restraints excluded: chain BK residue 119 TYR Chi-restraints excluded: chain BK residue 134 LEU Chi-restraints excluded: chain BK residue 167 SER Chi-restraints excluded: chain BK residue 175 SER Chi-restraints excluded: chain BK residue 181 GLU Chi-restraints excluded: chain BK residue 183 THR Chi-restraints excluded: chain Bd residue 63 THR Chi-restraints excluded: chain Bd residue 78 ASN Chi-restraints excluded: chain Bd residue 82 ARG Chi-restraints excluded: chain Bd residue 91 ILE Chi-restraints excluded: chain Bd residue 92 GLU Chi-restraints excluded: chain Bd residue 117 VAL Chi-restraints excluded: chain Bd residue 118 LEU Chi-restraints excluded: chain Bd residue 127 SER Chi-restraints excluded: chain Bd residue 157 ARG Chi-restraints excluded: chain CC residue 64 LEU Chi-restraints excluded: chain CC residue 116 THR Chi-restraints excluded: chain CC residue 127 ILE Chi-restraints excluded: chain CC residue 173 LYS Chi-restraints excluded: chain CC residue 228 HIS Chi-restraints excluded: chain CC residue 231 LEU Chi-restraints excluded: chain CC residue 234 THR Chi-restraints excluded: chain CC residue 255 LEU Chi-restraints excluded: chain CC residue 258 ASN Chi-restraints excluded: chain CD residue 40 LYS Chi-restraints excluded: chain CD residue 61 VAL Chi-restraints excluded: chain CD residue 63 THR Chi-restraints excluded: chain CD residue 84 SER Chi-restraints excluded: chain CD residue 85 VAL Chi-restraints excluded: chain CD residue 95 THR Chi-restraints excluded: chain CD residue 100 LYS Chi-restraints excluded: chain CD residue 115 VAL Chi-restraints excluded: chain CD residue 117 VAL Chi-restraints excluded: chain CH residue 288 VAL Chi-restraints excluded: chain CH residue 297 VAL Chi-restraints excluded: chain CH residue 314 VAL Chi-restraints excluded: chain CH residue 316 THR Chi-restraints excluded: chain CH residue 317 ASN Chi-restraints excluded: chain CH residue 318 LEU Chi-restraints excluded: chain CH residue 319 THR Chi-restraints excluded: chain CH residue 359 VAL Chi-restraints excluded: chain CK residue 41 LEU Chi-restraints excluded: chain CK residue 43 CYS Chi-restraints excluded: chain CK residue 46 ASP Chi-restraints excluded: chain CK residue 117 THR Chi-restraints excluded: chain CK residue 122 LYS Chi-restraints excluded: chain CK residue 183 THR Chi-restraints excluded: chain Cd residue 34 SER Chi-restraints excluded: chain Cd residue 58 VAL Chi-restraints excluded: chain Cd residue 63 THR Chi-restraints excluded: chain Cd residue 85 VAL Chi-restraints excluded: chain Cd residue 128 LEU Chi-restraints excluded: chain Cd residue 153 VAL Chi-restraints excluded: chain DC residue 143 THR Chi-restraints excluded: chain DC residue 173 LYS Chi-restraints excluded: chain DC residue 180 THR Chi-restraints excluded: chain DC residue 231 LEU Chi-restraints excluded: chain DC residue 239 GLU Chi-restraints excluded: chain DC residue 258 ASN Chi-restraints excluded: chain DD residue 30 ILE Chi-restraints excluded: chain DD residue 31 ASN Chi-restraints excluded: chain DD residue 62 ILE Chi-restraints excluded: chain DD residue 71 LEU Chi-restraints excluded: chain DD residue 95 THR Chi-restraints excluded: chain DD residue 108 VAL Chi-restraints excluded: chain DD residue 115 VAL Chi-restraints excluded: chain DD residue 120 SER Chi-restraints excluded: chain DD residue 146 HIS Chi-restraints excluded: chain DD residue 154 VAL Chi-restraints excluded: chain DH residue 286 GLU Chi-restraints excluded: chain DH residue 288 VAL Chi-restraints excluded: chain DH residue 317 ASN Chi-restraints excluded: chain DH residue 318 LEU Chi-restraints excluded: chain DH residue 335 THR Chi-restraints excluded: chain DH residue 355 MET Chi-restraints excluded: chain DK residue 46 ASP Chi-restraints excluded: chain DK residue 60 LEU Chi-restraints excluded: chain DK residue 111 LYS Chi-restraints excluded: chain DK residue 115 THR Chi-restraints excluded: chain DK residue 120 SER Chi-restraints excluded: chain DK residue 161 SER Chi-restraints excluded: chain DK residue 175 SER Chi-restraints excluded: chain DK residue 183 THR Chi-restraints excluded: chain DK residue 188 VAL Chi-restraints excluded: chain Dd residue 88 SER Chi-restraints excluded: chain Dd residue 117 VAL Chi-restraints excluded: chain EC residue 72 LEU Chi-restraints excluded: chain EC residue 97 ASN Chi-restraints excluded: chain EC residue 105 ILE Chi-restraints excluded: chain EC residue 151 LEU Chi-restraints excluded: chain EC residue 189 ASP Chi-restraints excluded: chain EC residue 209 MET Chi-restraints excluded: chain EC residue 231 LEU Chi-restraints excluded: chain EC residue 238 SER Chi-restraints excluded: chain EC residue 244 ASP Chi-restraints excluded: chain EC residue 258 ASN Chi-restraints excluded: chain ED residue 36 ASP Chi-restraints excluded: chain ED residue 61 VAL Chi-restraints excluded: chain ED residue 63 THR Chi-restraints excluded: chain ED residue 66 SER Chi-restraints excluded: chain ED residue 94 LEU Chi-restraints excluded: chain EH residue 297 VAL Chi-restraints excluded: chain EH residue 312 MET Chi-restraints excluded: chain EK residue 56 MET Chi-restraints excluded: chain EK residue 70 VAL Chi-restraints excluded: chain EK residue 86 ASP Chi-restraints excluded: chain EK residue 119 TYR Chi-restraints excluded: chain EK residue 183 THR Chi-restraints excluded: chain EK residue 188 VAL Chi-restraints excluded: chain Ed residue 38 THR Chi-restraints excluded: chain Ed residue 72 THR Chi-restraints excluded: chain Ed residue 77 TYR Chi-restraints excluded: chain Ed residue 92 GLU Chi-restraints excluded: chain Ed residue 138 GLN Chi-restraints excluded: chain Ed residue 153 VAL Chi-restraints excluded: chain Ed residue 161 ILE Chi-restraints excluded: chain FC residue 64 LEU Chi-restraints excluded: chain FC residue 97 ASN Chi-restraints excluded: chain FC residue 134 VAL Chi-restraints excluded: chain FC residue 173 LYS Chi-restraints excluded: chain FC residue 188 ILE Chi-restraints excluded: chain FC residue 189 ASP Chi-restraints excluded: chain FC residue 211 LEU Chi-restraints excluded: chain FC residue 231 LEU Chi-restraints excluded: chain FC residue 233 VAL Chi-restraints excluded: chain FD residue 63 THR Chi-restraints excluded: chain FD residue 69 ASN Chi-restraints excluded: chain FD residue 97 ARG Chi-restraints excluded: chain FD residue 108 VAL Chi-restraints excluded: chain FD residue 115 VAL Chi-restraints excluded: chain FD residue 154 VAL Chi-restraints excluded: chain FH residue 293 SER Chi-restraints excluded: chain FH residue 309 ASN Chi-restraints excluded: chain FH residue 317 ASN Chi-restraints excluded: chain FK residue 43 CYS Chi-restraints excluded: chain FK residue 46 ASP Chi-restraints excluded: chain FK residue 49 CYS Chi-restraints excluded: chain FK residue 70 VAL Chi-restraints excluded: chain FK residue 76 ILE Chi-restraints excluded: chain FK residue 86 ASP Chi-restraints excluded: chain FK residue 91 LEU Chi-restraints excluded: chain FK residue 115 THR Chi-restraints excluded: chain FK residue 119 TYR Chi-restraints excluded: chain FK residue 141 SER Chi-restraints excluded: chain FK residue 161 SER Chi-restraints excluded: chain FK residue 175 SER Chi-restraints excluded: chain FK residue 181 GLU Chi-restraints excluded: chain FK residue 188 VAL Chi-restraints excluded: chain Fd residue 38 THR Chi-restraints excluded: chain Fd residue 63 THR Chi-restraints excluded: chain Fd residue 93 GLU Chi-restraints excluded: chain Fd residue 123 THR Chi-restraints excluded: chain Fd residue 156 LEU Chi-restraints excluded: chain Fd residue 157 ARG Chi-restraints excluded: chain GC residue 99 LEU Chi-restraints excluded: chain GC residue 109 VAL Chi-restraints excluded: chain GC residue 116 THR Chi-restraints excluded: chain GC residue 134 VAL Chi-restraints excluded: chain GC residue 136 LYS Chi-restraints excluded: chain GC residue 173 LYS Chi-restraints excluded: chain GC residue 178 ILE Chi-restraints excluded: chain GC residue 189 ASP Chi-restraints excluded: chain GC residue 231 LEU Chi-restraints excluded: chain GC residue 234 THR Chi-restraints excluded: chain GC residue 239 GLU Chi-restraints excluded: chain GC residue 259 SER Chi-restraints excluded: chain GD residue 61 VAL Chi-restraints excluded: chain GD residue 63 THR Chi-restraints excluded: chain GD residue 95 THR Chi-restraints excluded: chain GD residue 126 GLU Chi-restraints excluded: chain GD residue 153 VAL Chi-restraints excluded: chain GK residue 46 ASP Chi-restraints excluded: chain GK residue 53 ILE Chi-restraints excluded: chain GK residue 75 LEU Chi-restraints excluded: chain GK residue 92 ASN Chi-restraints excluded: chain GK residue 116 VAL Chi-restraints excluded: chain GK residue 117 THR Chi-restraints excluded: chain GK residue 119 TYR Chi-restraints excluded: chain GK residue 137 SER Chi-restraints excluded: chain GK residue 168 TYR Chi-restraints excluded: chain GK residue 183 THR Chi-restraints excluded: chain Gd residue 82 ARG Chi-restraints excluded: chain Gd residue 85 VAL Chi-restraints excluded: chain Gd residue 117 VAL Chi-restraints excluded: chain Gd residue 161 ILE Chi-restraints excluded: chain HC residue 117 LEU Chi-restraints excluded: chain HC residue 126 ARG Chi-restraints excluded: chain HC residue 153 MET Chi-restraints excluded: chain HC residue 189 ASP Chi-restraints excluded: chain HC residue 211 LEU Chi-restraints excluded: chain HC residue 240 ILE Chi-restraints excluded: chain HC residue 257 VAL Chi-restraints excluded: chain HC residue 266 VAL Chi-restraints excluded: chain HD residue 54 GLU Chi-restraints excluded: chain HD residue 61 VAL Chi-restraints excluded: chain HD residue 63 THR Chi-restraints excluded: chain HD residue 69 ASN Chi-restraints excluded: chain HD residue 70 THR Chi-restraints excluded: chain HD residue 85 VAL Chi-restraints excluded: chain HD residue 146 HIS Chi-restraints excluded: chain HH residue 297 VAL Chi-restraints excluded: chain HH residue 317 ASN Chi-restraints excluded: chain HH residue 318 LEU Chi-restraints excluded: chain HH residue 328 SER Chi-restraints excluded: chain HH residue 359 VAL Chi-restraints excluded: chain HK residue 46 ASP Chi-restraints excluded: chain HK residue 67 VAL Chi-restraints excluded: chain HK residue 91 LEU Chi-restraints excluded: chain HK residue 101 GLU Chi-restraints excluded: chain HK residue 116 VAL Chi-restraints excluded: chain HK residue 119 TYR Chi-restraints excluded: chain HK residue 126 VAL Chi-restraints excluded: chain HK residue 168 TYR Chi-restraints excluded: chain HK residue 188 VAL Chi-restraints excluded: chain Hd residue 41 LEU Chi-restraints excluded: chain Hd residue 54 GLU Chi-restraints excluded: chain Hd residue 85 VAL Chi-restraints excluded: chain Hd residue 91 ILE Chi-restraints excluded: chain Hd residue 123 THR Chi-restraints excluded: chain Hd residue 153 VAL Chi-restraints excluded: chain IC residue 226 VAL Chi-restraints excluded: chain IC residue 258 ASN Chi-restraints excluded: chain ID residue 30 ILE Chi-restraints excluded: chain ID residue 43 GLU Chi-restraints excluded: chain ID residue 61 VAL Chi-restraints excluded: chain ID residue 63 THR Chi-restraints excluded: chain ID residue 70 THR Chi-restraints excluded: chain ID residue 78 ASN Chi-restraints excluded: chain ID residue 108 VAL Chi-restraints excluded: chain ID residue 115 VAL Chi-restraints excluded: chain ID residue 146 HIS Chi-restraints excluded: chain ID residue 154 VAL Chi-restraints excluded: chain IH residue 281 LEU Chi-restraints excluded: chain IH residue 288 VAL Chi-restraints excluded: chain IH residue 297 VAL Chi-restraints excluded: chain IH residue 339 GLU Chi-restraints excluded: chain IH residue 359 VAL Chi-restraints excluded: chain IK residue 46 ASP Chi-restraints excluded: chain IK residue 70 VAL Chi-restraints excluded: chain IK residue 76 ILE Chi-restraints excluded: chain IK residue 119 TYR Chi-restraints excluded: chain IK residue 125 SER Chi-restraints excluded: chain IK residue 149 VAL Chi-restraints excluded: chain IK residue 153 ILE Chi-restraints excluded: chain IK residue 159 LEU Chi-restraints excluded: chain IK residue 183 THR Chi-restraints excluded: chain Id residue 51 SER Chi-restraints excluded: chain Id residue 63 THR Chi-restraints excluded: chain Id residue 82 ARG Chi-restraints excluded: chain Id residue 153 VAL Chi-restraints excluded: chain JC residue 127 ILE Chi-restraints excluded: chain JC residue 156 VAL Chi-restraints excluded: chain JC residue 173 LYS Chi-restraints excluded: chain JC residue 175 ILE Chi-restraints excluded: chain JC residue 182 ARG Chi-restraints excluded: chain JC residue 189 ASP Chi-restraints excluded: chain JC residue 228 HIS Chi-restraints excluded: chain JC residue 231 LEU Chi-restraints excluded: chain JD residue 46 VAL Chi-restraints excluded: chain JD residue 63 THR Chi-restraints excluded: chain JD residue 71 LEU Chi-restraints excluded: chain JD residue 108 VAL Chi-restraints excluded: chain JD residue 115 VAL Chi-restraints excluded: chain JD residue 123 THR Chi-restraints excluded: chain JH residue 288 VAL Chi-restraints excluded: chain JH residue 297 VAL Chi-restraints excluded: chain JH residue 309 ASN Chi-restraints excluded: chain JH residue 314 VAL Chi-restraints excluded: chain JH residue 317 ASN Chi-restraints excluded: chain JH residue 318 LEU Chi-restraints excluded: chain JH residue 345 VAL Chi-restraints excluded: chain JH residue 349 SER Chi-restraints excluded: chain JH residue 359 VAL Chi-restraints excluded: chain JK residue 46 ASP Chi-restraints excluded: chain JK residue 92 ASN Chi-restraints excluded: chain JK residue 111 LYS Chi-restraints excluded: chain JK residue 119 TYR Chi-restraints excluded: chain JK residue 181 GLU Chi-restraints excluded: chain JK residue 183 THR Chi-restraints excluded: chain Jd residue 43 GLU Chi-restraints excluded: chain Jd residue 53 LEU Chi-restraints excluded: chain Jd residue 117 VAL Chi-restraints excluded: chain Jd residue 154 VAL Chi-restraints excluded: chain Jd residue 161 ILE Chi-restraints excluded: chain KC residue 143 THR Chi-restraints excluded: chain KC residue 175 ILE Chi-restraints excluded: chain KC residue 190 GLN Chi-restraints excluded: chain KC residue 239 GLU Chi-restraints excluded: chain KC residue 246 VAL Chi-restraints excluded: chain KC residue 256 ASN Chi-restraints excluded: chain KD residue 36 ASP Chi-restraints excluded: chain KD residue 46 VAL Chi-restraints excluded: chain KD residue 62 ILE Chi-restraints excluded: chain KD residue 71 LEU Chi-restraints excluded: chain KD residue 85 VAL Chi-restraints excluded: chain KD residue 115 VAL Chi-restraints excluded: chain KD residue 119 ILE Chi-restraints excluded: chain KD residue 136 ASP Chi-restraints excluded: chain KD residue 153 VAL Chi-restraints excluded: chain KD residue 156 LEU Chi-restraints excluded: chain KH residue 314 VAL Chi-restraints excluded: chain KH residue 319 THR Chi-restraints excluded: chain KK residue 46 ASP Chi-restraints excluded: chain KK residue 86 ASP Chi-restraints excluded: chain KK residue 182 ILE Chi-restraints excluded: chain KK residue 183 THR Chi-restraints excluded: chain Kd residue 43 GLU Chi-restraints excluded: chain Kd residue 75 ASN Chi-restraints excluded: chain Kd residue 85 VAL Chi-restraints excluded: chain Kd residue 161 ILE Chi-restraints excluded: chain LC residue 173 LYS Chi-restraints excluded: chain LC residue 180 THR Chi-restraints excluded: chain LC residue 231 LEU Chi-restraints excluded: chain LC residue 257 VAL Chi-restraints excluded: chain LD residue 30 ILE Chi-restraints excluded: chain LD residue 61 VAL Chi-restraints excluded: chain LD residue 63 THR Chi-restraints excluded: chain LD residue 71 LEU Chi-restraints excluded: chain LD residue 108 VAL Chi-restraints excluded: chain LD residue 115 VAL Chi-restraints excluded: chain LD residue 123 THR Chi-restraints excluded: chain LD residue 126 GLU Chi-restraints excluded: chain LD residue 146 HIS Chi-restraints excluded: chain LH residue 288 VAL Chi-restraints excluded: chain LH residue 293 SER Chi-restraints excluded: chain LH residue 317 ASN Chi-restraints excluded: chain LH residue 322 SER Chi-restraints excluded: chain LH residue 342 LYS Chi-restraints excluded: chain LK residue 46 ASP Chi-restraints excluded: chain LK residue 67 VAL Chi-restraints excluded: chain LK residue 70 VAL Chi-restraints excluded: chain LK residue 76 ILE Chi-restraints excluded: chain LK residue 86 ASP Chi-restraints excluded: chain LK residue 153 ILE Chi-restraints excluded: chain LK residue 168 TYR Chi-restraints excluded: chain LK residue 183 THR Chi-restraints excluded: chain Ld residue 63 THR Chi-restraints excluded: chain Ld residue 127 SER Chi-restraints excluded: chain Ld residue 154 VAL Chi-restraints excluded: chain MC residue 134 VAL Chi-restraints excluded: chain MC residue 153 MET Chi-restraints excluded: chain MC residue 177 CYS Chi-restraints excluded: chain MC residue 231 LEU Chi-restraints excluded: chain MC residue 246 VAL Chi-restraints excluded: chain MC residue 258 ASN Chi-restraints excluded: chain MD residue 30 ILE Chi-restraints excluded: chain MD residue 63 THR Chi-restraints excluded: chain MD residue 85 VAL Chi-restraints excluded: chain MD residue 108 VAL Chi-restraints excluded: chain MD residue 115 VAL Chi-restraints excluded: chain MD residue 117 VAL Chi-restraints excluded: chain MD residue 126 GLU Chi-restraints excluded: chain MD residue 150 ASN Chi-restraints excluded: chain MH residue 288 VAL Chi-restraints excluded: chain MH residue 317 ASN Chi-restraints excluded: chain MH residue 318 LEU Chi-restraints excluded: chain MH residue 336 HIS Chi-restraints excluded: chain MK residue 46 ASP Chi-restraints excluded: chain MK residue 50 ASP Chi-restraints excluded: chain MK residue 92 ASN Chi-restraints excluded: chain MK residue 119 TYR Chi-restraints excluded: chain MK residue 183 THR Chi-restraints excluded: chain MK residue 188 VAL Chi-restraints excluded: chain Md residue 38 THR Chi-restraints excluded: chain Md residue 53 LEU Chi-restraints excluded: chain Md residue 75 ASN Chi-restraints excluded: chain Md residue 82 ARG Chi-restraints excluded: chain Md residue 126 GLU Chi-restraints excluded: chain Md residue 157 ARG Chi-restraints excluded: chain N residue 101 SER Chi-restraints excluded: chain N residue 130 ASP Chi-restraints excluded: chain N residue 140 LEU Chi-restraints excluded: chain N residue 162 THR Chi-restraints excluded: chain N residue 165 VAL Chi-restraints excluded: chain N residue 172 VAL Chi-restraints excluded: chain O residue 110 GLN Chi-restraints excluded: chain O residue 115 GLN Chi-restraints excluded: chain O residue 125 LEU Chi-restraints excluded: chain O residue 143 ILE Chi-restraints excluded: chain O residue 216 ASP Chi-restraints excluded: chain P residue 119 TYR Chi-restraints excluded: chain P residue 134 MET Chi-restraints excluded: chain P residue 140 LEU Chi-restraints excluded: chain Q residue 143 ILE Chi-restraints excluded: chain Q residue 148 LEU Chi-restraints excluded: chain Q residue 162 THR Chi-restraints excluded: chain Q residue 196 ASN Chi-restraints excluded: chain Q residue 211 LYS Chi-restraints excluded: chain R residue 122 THR Chi-restraints excluded: chain R residue 124 THR Chi-restraints excluded: chain R residue 134 MET Chi-restraints excluded: chain R residue 139 ARG Chi-restraints excluded: chain R residue 182 SER Chi-restraints excluded: chain T residue 101 SER Chi-restraints excluded: chain T residue 119 TYR Chi-restraints excluded: chain T residue 143 ILE Chi-restraints excluded: chain T residue 148 LEU Chi-restraints excluded: chain T residue 196 ASN Chi-restraints excluded: chain T residue 221 HIS Chi-restraints excluded: chain U residue 100 ASP Chi-restraints excluded: chain U residue 130 ASP Chi-restraints excluded: chain U residue 134 MET Chi-restraints excluded: chain U residue 140 LEU Chi-restraints excluded: chain U residue 151 VAL Chi-restraints excluded: chain U residue 216 ASP Chi-restraints excluded: chain V residue 125 LEU Chi-restraints excluded: chain V residue 143 ILE Chi-restraints excluded: chain V residue 162 THR Chi-restraints excluded: chain V residue 174 SER Chi-restraints excluded: chain W residue 131 LYS Chi-restraints excluded: chain W residue 143 ILE Chi-restraints excluded: chain W residue 155 LEU Chi-restraints excluded: chain W residue 196 ASN Chi-restraints excluded: chain X residue 119 TYR Chi-restraints excluded: chain X residue 143 ILE Chi-restraints excluded: chain X residue 162 THR Chi-restraints excluded: chain Y residue 125 LEU Chi-restraints excluded: chain Y residue 126 ILE Chi-restraints excluded: chain Y residue 130 ASP Chi-restraints excluded: chain Y residue 165 VAL Chi-restraints excluded: chain Y residue 226 ASN Chi-restraints excluded: chain Z residue 109 LEU Chi-restraints excluded: chain Z residue 130 ASP Chi-restraints excluded: chain Z residue 143 ILE Chi-restraints excluded: chain Z residue 162 THR Chi-restraints excluded: chain Z residue 181 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1801 random chunks: chunk 876 optimal weight: 30.0000 chunk 1134 optimal weight: 4.9990 chunk 1521 optimal weight: 1.9990 chunk 437 optimal weight: 2.9990 chunk 1317 optimal weight: 3.9990 chunk 210 optimal weight: 10.0000 chunk 397 optimal weight: 0.9980 chunk 1431 optimal weight: 1.9990 chunk 598 optimal weight: 7.9990 chunk 1469 optimal weight: 4.9990 chunk 181 optimal weight: 10.0000 overall best weight: 2.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** AC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BC 241 HIS CC 190 GLN ** DC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** DD 69 ASN DD 146 HIS DK 72 GLN ** Dd 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** EC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ED 69 ASN ** EH 341 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** EH 356 GLN Ed 138 GLN FH 356 GLN FK 147 GLN GH 341 GLN HH 336 HIS HK 61 ASN ** IC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** IC 149 GLN JC 190 GLN JK 147 GLN ** Jd 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ld 138 GLN MC 82 GLN ** MK 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Md 32 ASN ** N 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 150 ASN ** Q 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 196 ASN ** S 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 226 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 177 HIS ** U 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 115 GLN ** X 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 156 ASN ** Z 141 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3334 r_free = 0.3334 target = 0.078500 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 25)----------------| | r_work = 0.3322 r_free = 0.3322 target = 0.077967 restraints weight = 417674.963| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3321 r_free = 0.3321 target = 0.077839 restraints weight = 21109.731| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3320 r_free = 0.3320 target = 0.077765 restraints weight = 10998.304| |-----------------------------------------------------------------------------| r_work (final): 0.3319 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7575 moved from start: 0.3587 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.104 126538 Z= 0.338 Angle : 0.757 15.655 173154 Z= 0.377 Chirality : 0.042 0.321 21355 Planarity : 0.004 0.068 22853 Dihedral : 5.482 59.991 19818 Min Nonbonded Distance : 2.047 Molprobity Statistics. All-atom Clashscore : 17.84 Ramachandran Plot: Outliers : 0.01 % Allowed : 5.79 % Favored : 94.20 % Rotamer: Outliers : 5.64 % Allowed : 33.16 % Favored : 61.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.09 (0.08), residues: 10816 helix: 1.19 (0.08), residues: 3913 sheet: 0.05 (0.11), residues: 2080 loop : -0.84 (0.09), residues: 4823 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRPDD 87 HIS 0.007 0.001 HISDD 146 PHE 0.039 0.002 PHEJK 155 TYR 0.032 0.002 TYRAK 123 ARG 0.013 0.001 ARGKC 213 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 70364.75 seconds wall clock time: 1203 minutes 42.13 seconds (72222.13 seconds total)