Starting phenix.real_space_refine on Mon Mar 11 04:17:03 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x66_22071/03_2024/6x66_22071.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x66_22071/03_2024/6x66_22071.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x66_22071/03_2024/6x66_22071.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x66_22071/03_2024/6x66_22071.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x66_22071/03_2024/6x66_22071.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x66_22071/03_2024/6x66_22071.pdb" } resolution = 4.2 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= 0.006 sd= 0.045 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 68484 2.51 5 N 19708 2.21 5 O 20605 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 TYR 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AC ASP 129": "OD1" <-> "OD2" Residue "AC ARG 148": "NH1" <-> "NH2" Residue "AC GLU 197": "OE1" <-> "OE2" Residue "AD ARG 82": "NH1" <-> "NH2" Residue "AD ARG 107": "NH1" <-> "NH2" Residue "AD ARG 133": "NH1" <-> "NH2" Residue "AD ARG 157": "NH1" <-> "NH2" Residue "AH ARG 294": "NH1" <-> "NH2" Residue "AH ASP 302": "OD1" <-> "OD2" Residue "AH GLU 310": "OE1" <-> "OE2" Residue "AK ARG 90": "NH1" <-> "NH2" Residue "AK TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AK ARG 128": "NH1" <-> "NH2" Residue "AK ARG 130": "NH1" <-> "NH2" Residue "AK ARG 138": "NH1" <-> "NH2" Residue "AK ARG 152": "NH1" <-> "NH2" Residue "Ad ARG 107": "NH1" <-> "NH2" Residue "Ad ASP 125": "OD1" <-> "OD2" Residue "Ad ARG 133": "NH1" <-> "NH2" Residue "Ad ARG 157": "NH1" <-> "NH2" Residue "BC ARG 75": "NH1" <-> "NH2" Residue "BC TYR 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BC ASP 129": "OD1" <-> "OD2" Residue "BC ARG 148": "NH1" <-> "NH2" Residue "BC GLU 197": "OE1" <-> "OE2" Residue "BD GLU 59": "OE1" <-> "OE2" Residue "BD ARG 82": "NH1" <-> "NH2" Residue "BD ASP 86": "OD1" <-> "OD2" Residue "BD GLU 93": "OE1" <-> "OE2" Residue "BD ARG 107": "NH1" <-> "NH2" Residue "BD ARG 133": "NH1" <-> "NH2" Residue "BD ARG 157": "NH1" <-> "NH2" Residue "BH ARG 294": "NH1" <-> "NH2" Residue "BH ASP 302": "OD1" <-> "OD2" Residue "BH GLU 310": "OE1" <-> "OE2" Residue "BK ARG 90": "NH1" <-> "NH2" Residue "BK TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BK ARG 128": "NH1" <-> "NH2" Residue "BK ARG 130": "NH1" <-> "NH2" Residue "BK ARG 138": "NH1" <-> "NH2" Residue "BK ARG 152": "NH1" <-> "NH2" Residue "Bd ASP 86": "OD1" <-> "OD2" 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 ASP 134": "OD1" <-> "OD2" Residue "Bd ARG 157": "NH1" <-> "NH2" Residue "CC ARG 75": "NH1" <-> "NH2" Residue "CC TYR 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CC ASP 129": "OD1" <-> "OD2" Residue "CC ARG 148": "NH1" <-> "NH2" Residue "CC GLU 197": "OE1" <-> "OE2" Residue "CD GLU 59": "OE1" <-> "OE2" Residue "CD ARG 82": "NH1" <-> "NH2" Residue "CD ARG 107": "NH1" <-> "NH2" Residue "CD ARG 133": "NH1" <-> "NH2" Residue "CD ARG 157": "NH1" <-> "NH2" Residue "CH ARG 294": "NH1" <-> "NH2" Residue "CH ASP 302": "OD1" <-> "OD2" Residue "CH GLU 310": "OE1" <-> "OE2" Residue "CK ARG 90": "NH1" <-> "NH2" Residue "CK TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CK ARG 128": "NH1" <-> "NH2" Residue "CK ARG 130": "NH1" <-> "NH2" Residue "CK ARG 138": "NH1" <-> "NH2" Residue "CK ARG 152": "NH1" <-> "NH2" Residue "Cd ARG 107": "NH1" <-> "NH2" Residue "Cd ASP 125": "OD1" <-> "OD2" Residue "Cd GLU 130": "OE1" <-> "OE2" Residue "Cd ARG 133": "NH1" <-> "NH2" Residue "Cd ASP 134": "OD1" <-> "OD2" Residue "Cd ARG 157": "NH1" <-> "NH2" Residue "DC ARG 75": "NH1" <-> "NH2" Residue "DC TYR 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DC ASP 129": "OD1" <-> "OD2" Residue "DC ARG 148": "NH1" <-> "NH2" Residue "DC GLU 197": "OE1" <-> "OE2" Residue "DD GLU 59": "OE1" <-> "OE2" Residue "DD ARG 82": "NH1" <-> "NH2" Residue "DD ARG 107": "NH1" <-> "NH2" Residue "DD ASP 125": "OD1" <-> "OD2" Residue "DD ARG 133": "NH1" <-> "NH2" Residue "DD ARG 157": "NH1" <-> "NH2" Residue "DH ARG 294": "NH1" <-> "NH2" Residue "DH ASP 302": "OD1" <-> "OD2" Residue "DH GLU 310": "OE1" <-> "OE2" Residue "DK ARG 90": "NH1" <-> "NH2" Residue "DK TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DK ARG 128": "NH1" <-> "NH2" Residue "DK ARG 130": "NH1" <-> "NH2" Residue "DK ARG 138": "NH1" <-> "NH2" Residue "DK ARG 152": "NH1" <-> "NH2" Residue "Dd ARG 107": "NH1" <-> "NH2" Residue "Dd ARG 133": "NH1" <-> "NH2" Residue "Dd ASP 134": "OD1" <-> "OD2" Residue "Dd ARG 157": "NH1" <-> "NH2" Residue "EC ARG 75": "NH1" <-> "NH2" Residue "EC TYR 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EC ASP 129": "OD1" <-> "OD2" Residue "EC ARG 148": "NH1" <-> "NH2" Residue "EC GLU 197": "OE1" <-> "OE2" Residue "ED ARG 82": "NH1" <-> "NH2" Residue "ED ARG 107": "NH1" <-> "NH2" Residue "ED ARG 133": "NH1" <-> "NH2" Residue "ED ARG 157": "NH1" <-> "NH2" Residue "EH ARG 294": "NH1" <-> "NH2" Residue "EH ASP 302": "OD1" <-> "OD2" Residue "EH GLU 310": "OE1" <-> "OE2" Residue "EK ARG 90": "NH1" <-> "NH2" Residue "EK TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EK ARG 128": "NH1" <-> "NH2" Residue "EK ARG 130": "NH1" <-> "NH2" Residue "EK ARG 138": "NH1" <-> "NH2" Residue "EK ARG 152": "NH1" <-> "NH2" Residue "Ed ARG 107": "NH1" <-> "NH2" Residue "Ed ARG 133": "NH1" <-> "NH2" Residue "Ed ARG 157": "NH1" <-> "NH2" Residue "FC ARG 75": "NH1" <-> "NH2" Residue "FC TYR 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "FC ASP 129": "OD1" <-> "OD2" Residue "FC ARG 148": "NH1" <-> "NH2" Residue "FC GLU 197": "OE1" <-> "OE2" Residue "FD ARG 82": "NH1" <-> "NH2" Residue "FD ARG 107": "NH1" <-> "NH2" Residue "FD ARG 133": "NH1" <-> "NH2" Residue "FD ARG 157": "NH1" <-> "NH2" Residue "FH ARG 294": "NH1" <-> "NH2" Residue "FH ASP 302": "OD1" <-> "OD2" Residue "FH GLU 310": "OE1" <-> "OE2" Residue "FK ARG 90": "NH1" <-> "NH2" Residue "FK TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "FK ARG 128": "NH1" <-> "NH2" Residue "FK ARG 130": "NH1" <-> "NH2" Residue "FK ARG 138": "NH1" <-> "NH2" Residue "FK ARG 152": "NH1" <-> "NH2" Residue "Fd GLU 93": "OE1" <-> "OE2" Residue "Fd ARG 107": "NH1" <-> "NH2" Residue "Fd ARG 133": "NH1" <-> "NH2" Residue "Fd ARG 157": "NH1" <-> "NH2" Residue "GC ARG 75": "NH1" <-> "NH2" Residue "GC TYR 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GC ASP 129": "OD1" <-> "OD2" Residue "GC ARG 148": "NH1" <-> "NH2" Residue "GC GLU 197": "OE1" <-> "OE2" Residue "GD ARG 82": "NH1" <-> "NH2" Residue "GD ARG 107": "NH1" <-> "NH2" Residue "GD ARG 133": "NH1" <-> "NH2" Residue "GD ARG 157": "NH1" <-> "NH2" Residue "GH ARG 294": "NH1" <-> "NH2" Residue "GH ASP 302": "OD1" <-> "OD2" Residue "GH GLU 310": "OE1" <-> "OE2" Residue "GK ARG 90": "NH1" <-> "NH2" Residue "GK TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GK ARG 128": "NH1" <-> "NH2" Residue "GK ARG 130": "NH1" <-> "NH2" Residue "GK ARG 138": "NH1" <-> "NH2" Residue "GK ARG 152": "NH1" <-> "NH2" Residue "Gd ARG 107": "NH1" <-> "NH2" Residue "Gd GLU 126": "OE1" <-> "OE2" Residue "Gd ARG 133": "NH1" <-> "NH2" Residue "Gd GLU 155": "OE1" <-> "OE2" Residue "Gd ARG 157": "NH1" <-> "NH2" Residue "HC ARG 75": "NH1" <-> "NH2" Residue "HC TYR 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HC ASP 129": "OD1" <-> "OD2" Residue "HC ARG 148": "NH1" <-> "NH2" Residue "HC GLU 197": "OE1" <-> "OE2" Residue "HD GLU 59": "OE1" <-> "OE2" Residue "HD ARG 82": "NH1" <-> "NH2" Residue "HD ARG 107": "NH1" <-> "NH2" Residue "HD GLU 130": "OE1" <-> "OE2" Residue "HD ARG 133": "NH1" <-> "NH2" Residue "HD GLU 155": "OE1" <-> "OE2" Residue "HD ARG 157": "NH1" <-> "NH2" Residue "HH ARG 294": "NH1" <-> "NH2" Residue "HH ASP 302": "OD1" <-> "OD2" Residue "HH GLU 310": "OE1" <-> "OE2" Residue "HK ARG 90": "NH1" <-> "NH2" Residue "HK TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HK ARG 128": "NH1" <-> "NH2" Residue "HK ARG 130": "NH1" <-> "NH2" Residue "HK ARG 138": "NH1" <-> "NH2" Residue "HK ARG 152": "NH1" <-> "NH2" Residue "Hd ARG 107": "NH1" <-> "NH2" Residue "Hd ARG 133": "NH1" <-> "NH2" Residue "Hd ARG 157": "NH1" <-> "NH2" Residue "IC ARG 75": "NH1" <-> "NH2" Residue "IC TYR 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "IC ASP 129": "OD1" <-> "OD2" Residue "IC ARG 148": "NH1" <-> "NH2" Residue "IC GLU 197": "OE1" <-> "OE2" Residue "ID GLU 59": "OE1" <-> "OE2" Residue "ID ARG 82": "NH1" <-> "NH2" Residue "ID ARG 107": "NH1" <-> "NH2" Residue "ID ARG 133": "NH1" <-> "NH2" Residue "ID ARG 157": "NH1" <-> "NH2" Residue "IH ARG 294": "NH1" <-> "NH2" Residue "IH ASP 302": "OD1" <-> "OD2" Residue "IH GLU 310": "OE1" <-> "OE2" Residue "IK ARG 90": "NH1" <-> "NH2" Residue "IK TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "IK ARG 128": "NH1" <-> "NH2" Residue "IK ARG 130": "NH1" <-> "NH2" Residue "IK ARG 138": "NH1" <-> "NH2" Residue "IK ARG 152": "NH1" <-> "NH2" Residue "Id ARG 107": "NH1" <-> "NH2" Residue "Id ARG 133": "NH1" <-> "NH2" Residue "Id ASP 134": "OD1" <-> "OD2" Residue "Id TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Id GLU 155": "OE1" <-> "OE2" Residue "Id ARG 157": "NH1" <-> "NH2" Residue "JC ARG 75": "NH1" <-> "NH2" Residue "JC TYR 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "JC ASP 129": "OD1" <-> "OD2" Residue "JC ARG 148": "NH1" <-> "NH2" Residue "JC GLU 197": "OE1" <-> "OE2" Residue "JD ARG 82": "NH1" <-> "NH2" Residue "JD ARG 107": "NH1" <-> "NH2" Residue "JD ASP 125": "OD1" <-> "OD2" Residue "JD ARG 133": "NH1" <-> "NH2" Residue "JD ARG 157": "NH1" <-> "NH2" Residue "JH ARG 294": "NH1" <-> "NH2" Residue "JH ASP 302": "OD1" <-> "OD2" Residue "JH GLU 310": "OE1" <-> "OE2" Residue "JK ARG 90": "NH1" <-> "NH2" Residue "JK TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "JK ARG 128": "NH1" <-> "NH2" Residue "JK ARG 130": "NH1" <-> "NH2" Residue "JK ARG 138": "NH1" <-> "NH2" Residue "JK ARG 152": "NH1" <-> "NH2" Residue "Jd ARG 107": "NH1" <-> "NH2" Residue "Jd ARG 133": "NH1" <-> "NH2" Residue "Jd GLU 155": "OE1" <-> "OE2" Residue "Jd ARG 157": "NH1" <-> "NH2" Residue "KC ARG 75": "NH1" <-> "NH2" Residue "KC TYR 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "KC ASP 129": "OD1" <-> "OD2" Residue "KC ARG 148": "NH1" <-> "NH2" Residue "KC GLU 197": "OE1" <-> "OE2" Residue "KD ARG 82": "NH1" <-> "NH2" Residue "KD ARG 107": "NH1" <-> "NH2" Residue "KD ARG 133": "NH1" <-> "NH2" Residue "KD ARG 157": "NH1" <-> "NH2" Residue "KH ARG 294": "NH1" <-> "NH2" Residue "KH ASP 302": "OD1" <-> "OD2" Residue "KH GLU 310": "OE1" <-> "OE2" Residue "KK ARG 90": "NH1" <-> "NH2" Residue "KK TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "KK ARG 128": "NH1" <-> "NH2" Residue "KK ARG 130": "NH1" <-> "NH2" Residue "KK ARG 138": "NH1" <-> "NH2" Residue "KK ARG 152": "NH1" <-> "NH2" Residue "Kd ARG 107": "NH1" <-> "NH2" Residue "Kd ARG 133": "NH1" <-> "NH2" Residue "Kd ARG 157": "NH1" <-> "NH2" Residue "LC ARG 75": "NH1" <-> "NH2" Residue "LC TYR 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LC ASP 129": "OD1" <-> "OD2" Residue "LC ARG 148": "NH1" <-> "NH2" Residue "LC GLU 197": "OE1" <-> "OE2" Residue "LD ARG 82": "NH1" <-> "NH2" Residue "LD ARG 107": "NH1" <-> "NH2" Residue "LD ARG 133": "NH1" <-> "NH2" Residue "LD ARG 157": "NH1" <-> "NH2" Residue "LH ARG 294": "NH1" <-> "NH2" Residue "LH ASP 302": "OD1" <-> "OD2" Residue "LH GLU 310": "OE1" <-> "OE2" Residue "LK ARG 90": "NH1" <-> "NH2" Residue "LK TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LK ARG 128": "NH1" <-> "NH2" Residue "LK ARG 130": "NH1" <-> "NH2" Residue "LK ARG 138": "NH1" <-> "NH2" Residue "LK ARG 152": "NH1" <-> "NH2" Residue "Ld GLU 92": "OE1" <-> "OE2" Residue "Ld ARG 107": "NH1" <-> "NH2" Residue "Ld ARG 133": "NH1" <-> "NH2" Residue "Ld GLU 155": "OE1" <-> "OE2" Residue "Ld ARG 157": "NH1" <-> "NH2" Residue "MC ARG 75": "NH1" <-> "NH2" Residue "MC TYR 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "MC ASP 129": "OD1" <-> "OD2" Residue "MC ARG 148": "NH1" <-> "NH2" Residue "MC GLU 197": "OE1" <-> "OE2" Residue "MD GLU 59": "OE1" <-> "OE2" Residue "MD ARG 82": "NH1" <-> "NH2" Residue "MD ARG 107": "NH1" <-> "NH2" Residue "MD ARG 133": "NH1" <-> "NH2" Residue "MD ARG 157": "NH1" <-> "NH2" Residue "MH ARG 294": "NH1" <-> "NH2" Residue "MH ASP 302": "OD1" <-> "OD2" Residue "MH GLU 310": "OE1" <-> "OE2" Residue "MK ARG 90": "NH1" <-> "NH2" Residue "MK TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "MK ARG 128": "NH1" <-> "NH2" Residue "MK ARG 130": "NH1" <-> "NH2" Residue "MK ARG 138": "NH1" <-> "NH2" Residue "MK ARG 152": "NH1" <-> "NH2" Residue "Md GLU 59": "OE1" <-> "OE2" 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 "AA ARG 139": "NH1" <-> "NH2" Residue "BA ARG 139": "NH1" <-> "NH2" Residue "CA ARG 139": "NH1" <-> "NH2" Residue "DA ARG 139": "NH1" <-> "NH2" Residue "EA ARG 139": "NH1" <-> "NH2" Residue "FA ARG 139": "NH1" <-> "NH2" Residue "GA ARG 139": "NH1" <-> "NH2" Residue "HA ARG 139": "NH1" <-> "NH2" Residue "IA ARG 139": "NH1" <-> "NH2" Residue "JA ARG 139": "NH1" <-> "NH2" Residue "KA ARG 139": "NH1" <-> "NH2" Residue "LA ARG 139": "NH1" <-> "NH2" Residue "QA ARG 139": "NH1" <-> "NH2" Time to flip residues: 0.19s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 109070 Number of models: 1 Model: "" Number of chains: 117 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} Link IDs: {'TRANS': 227} Chain: "AY" Number of atoms: 260 Number of conformers: 1 Conformer: "" Number of residues, atoms: 52, 260 Classifications: {'peptide': 52} Link IDs: {'TRANS': 51} Chain: "AZ" Number of atoms: 350 Number of conformers: 1 Conformer: "" Number of residues, atoms: 70, 350 Classifications: {'peptide': 70} Link IDs: {'TRANS': 69} 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} Link IDs: {'TRANS': 227} Chain: "BY" Number of atoms: 260 Number of conformers: 1 Conformer: "" Number of residues, atoms: 52, 260 Classifications: {'peptide': 52} Link IDs: {'TRANS': 51} Chain: "BZ" Number of atoms: 350 Number of conformers: 1 Conformer: "" Number of residues, atoms: 70, 350 Classifications: {'peptide': 70} Link IDs: {'TRANS': 69} 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} Link IDs: {'TRANS': 227} Chain: "CY" Number of atoms: 260 Number of conformers: 1 Conformer: "" Number of residues, atoms: 52, 260 Classifications: {'peptide': 52} Link IDs: {'TRANS': 51} Chain: "CZ" Number of atoms: 350 Number of conformers: 1 Conformer: "" Number of residues, atoms: 70, 350 Classifications: {'peptide': 70} Link IDs: {'TRANS': 69} 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} Link IDs: {'TRANS': 227} Chain: "DY" Number of atoms: 260 Number of conformers: 1 Conformer: "" Number of residues, atoms: 52, 260 Classifications: {'peptide': 52} Link IDs: {'TRANS': 51} Chain: "DZ" Number of atoms: 350 Number of conformers: 1 Conformer: "" Number of residues, atoms: 70, 350 Classifications: {'peptide': 70} Link IDs: {'TRANS': 69} 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} Link IDs: {'TRANS': 227} Chain: "EY" Number of atoms: 260 Number of conformers: 1 Conformer: "" Number of residues, atoms: 52, 260 Classifications: {'peptide': 52} Link IDs: {'TRANS': 51} Chain: "EZ" Number of atoms: 350 Number of conformers: 1 Conformer: "" Number of residues, atoms: 70, 350 Classifications: {'peptide': 70} Link IDs: {'TRANS': 69} 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} Link IDs: {'TRANS': 227} Chain: "FY" Number of atoms: 260 Number of conformers: 1 Conformer: "" Number of residues, atoms: 52, 260 Classifications: {'peptide': 52} Link IDs: {'TRANS': 51} Chain: "FZ" Number of atoms: 350 Number of conformers: 1 Conformer: "" Number of residues, atoms: 70, 350 Classifications: {'peptide': 70} Link IDs: {'TRANS': 69} 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} Link IDs: {'TRANS': 227} Chain: "GY" Number of atoms: 260 Number of conformers: 1 Conformer: "" Number of residues, atoms: 52, 260 Classifications: {'peptide': 52} Link IDs: {'TRANS': 51} Chain: "GZ" Number of atoms: 350 Number of conformers: 1 Conformer: "" Number of residues, atoms: 70, 350 Classifications: {'peptide': 70} Link IDs: {'TRANS': 69} 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} Link IDs: {'TRANS': 227} Chain: "HY" Number of atoms: 260 Number of conformers: 1 Conformer: "" Number of residues, atoms: 52, 260 Classifications: {'peptide': 52} Link IDs: {'TRANS': 51} Chain: "HZ" Number of atoms: 350 Number of conformers: 1 Conformer: "" Number of residues, atoms: 70, 350 Classifications: {'peptide': 70} Link IDs: {'TRANS': 69} 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} Link IDs: {'TRANS': 227} Chain: "IY" Number of atoms: 260 Number of conformers: 1 Conformer: "" Number of residues, atoms: 52, 260 Classifications: {'peptide': 52} Link IDs: {'TRANS': 51} Chain: "IZ" Number of atoms: 350 Number of conformers: 1 Conformer: "" Number of residues, atoms: 70, 350 Classifications: {'peptide': 70} Link IDs: {'TRANS': 69} 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} Link IDs: {'TRANS': 227} Chain: "JY" Number of atoms: 260 Number of conformers: 1 Conformer: "" Number of residues, atoms: 52, 260 Classifications: {'peptide': 52} Link IDs: {'TRANS': 51} Chain: "JZ" Number of atoms: 350 Number of conformers: 1 Conformer: "" Number of residues, atoms: 70, 350 Classifications: {'peptide': 70} Link IDs: {'TRANS': 69} 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} Link IDs: {'TRANS': 227} Chain: "KY" Number of atoms: 260 Number of conformers: 1 Conformer: "" Number of residues, atoms: 52, 260 Classifications: {'peptide': 52} Link IDs: {'TRANS': 51} Chain: "KZ" Number of atoms: 350 Number of conformers: 1 Conformer: "" Number of residues, atoms: 70, 350 Classifications: {'peptide': 70} Link IDs: {'TRANS': 69} 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} Link IDs: {'TRANS': 227} Chain: "LY" Number of atoms: 260 Number of conformers: 1 Conformer: "" Number of residues, atoms: 52, 260 Classifications: {'peptide': 52} Link IDs: {'TRANS': 51} Chain: "LZ" Number of atoms: 350 Number of conformers: 1 Conformer: "" Number of residues, atoms: 70, 350 Classifications: {'peptide': 70} Link IDs: {'TRANS': 69} 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} Link IDs: {'TRANS': 227} Chain: "MY" Number of atoms: 260 Number of conformers: 1 Conformer: "" Number of residues, atoms: 52, 260 Classifications: {'peptide': 52} Link IDs: {'TRANS': 51} Chain: "MZ" Number of atoms: 350 Number of conformers: 1 Conformer: "" Number of residues, atoms: 70, 350 Classifications: {'peptide': 70} Link IDs: {'TRANS': 69} 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: "AA" 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: "BA" 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: "CA" 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: "DA" 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: "EA" 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: "FA" 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: "GA" 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: "HA" 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: "IA" 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: "JA" 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: "KA" 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: "LA" 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: "QA" 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: 41.47, per 1000 atoms: 0.38 Number of scatterers: 109070 At special positions: 0 Unit cell: (399.6, 396.9, 102.6, 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 20605 8.00 N 19708 7.00 C 68484 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: 32.35 Conformation dependent library (CDL) restraints added in 15.0 seconds 30576 Ramachandran restraints generated. 15288 Oldfield, 0 Emsley, 15288 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 30056 Finding SS restraints... Secondary structure from input PDB file: 300 helices and 196 sheets defined 27.8% alpha, 24.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 8.72 Creating SS restraints... Processing helix chain 'AC' and resid 58 through 86 removed outlier: 3.606A pdb=" N GLNAC 69 " --> pdb=" O SERAC 65 " (cutoff:3.500A) removed outlier: 3.649A 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 147 through 152 Processing helix chain 'AC' and resid 174 through 218 Processing helix chain 'AC' and resid 258 through 262 removed outlier: 3.631A pdb=" N GLUAC 261 " --> pdb=" O ASNAC 258 " (cutoff:3.500A) Processing helix chain 'AD' and resid 35 through 60 removed outlier: 3.967A pdb=" N LYSAD 40 " --> pdb=" O ASPAD 36 " (cutoff:3.500A) Processing helix chain 'AD' and resid 64 through 68 removed outlier: 4.135A pdb=" N ASPAD 68 " --> pdb=" O PROAD 65 " (cutoff:3.500A) Processing helix chain 'AD' and resid 91 through 102 Processing helix chain 'AD' and resid 128 through 140 Processing helix chain 'AH' and resid 279 through 286 removed outlier: 4.257A pdb=" N GLUAH 286 " --> pdb=" O LEUAH 282 " (cutoff:3.500A) Processing helix chain 'AK' and resid 49 through 63 Processing helix chain 'AK' and resid 81 through 83 No H-bonds generated for 'chain 'AK' and resid 81 through 83' Processing helix chain 'AK' and resid 94 through 107 removed outlier: 4.286A pdb=" N LEUAK 98 " --> pdb=" O ALAAK 94 " (cutoff:3.500A) Processing helix chain 'AK' and resid 125 through 147 Processing helix chain 'AZ' and resid 67 through 70 Processing helix chain 'Ad' and resid 35 through 63 removed outlier: 3.594A pdb=" N SERAd 47 " --> pdb=" O GLUAd 43 " (cutoff:3.500A) Processing helix chain 'Ad' and resid 90 through 102 removed outlier: 4.085A 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: 3.606A pdb=" N GLNBC 69 " --> pdb=" O SERBC 65 " (cutoff:3.500A) removed outlier: 3.649A 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 95 through 100 removed outlier: 3.987A pdb=" N LEUBC 99 " --> pdb=" O ASPBC 95 " (cutoff:3.500A) Processing helix chain 'BC' and resid 147 through 152 Processing helix chain 'BC' and resid 174 through 218 Processing helix chain 'BC' and resid 258 through 262 removed outlier: 3.631A pdb=" N GLUBC 261 " --> pdb=" O ASNBC 258 " (cutoff:3.500A) Processing helix chain 'BD' and resid 35 through 59 removed outlier: 3.892A pdb=" N LYSBD 40 " --> pdb=" O ASPBD 36 " (cutoff:3.500A) Processing helix chain 'BD' and resid 91 through 102 Processing helix chain 'BD' and resid 128 through 140 Processing helix chain 'BH' and resid 279 through 286 removed outlier: 4.257A 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 81 through 83 No H-bonds generated for 'chain 'BK' and resid 81 through 83' Processing helix chain 'BK' and resid 94 through 107 removed outlier: 4.286A 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: 3.635A pdb=" N SERBd 47 " --> pdb=" O GLUBd 43 " (cutoff:3.500A) Processing helix chain 'Bd' and resid 90 through 102 removed outlier: 4.039A 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: 3.607A pdb=" N GLNCC 69 " --> pdb=" O SERCC 65 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N ALACC 70 " --> pdb=" O VALCC 66 " (cutoff:3.500A) Processing helix chain 'CC' and resid 86 through 94 Processing helix chain 'CC' and resid 95 through 100 removed outlier: 3.986A pdb=" N LEUCC 99 " --> pdb=" O ASPCC 95 " (cutoff:3.500A) Processing helix chain 'CC' and resid 147 through 152 Processing helix chain 'CC' and resid 174 through 218 Processing helix chain 'CC' and resid 258 through 262 removed outlier: 3.632A pdb=" N GLUCC 261 " --> pdb=" O ASNCC 258 " (cutoff:3.500A) Processing helix chain 'CD' and resid 35 through 60 removed outlier: 3.861A 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 286 removed outlier: 4.257A pdb=" N GLUCH 286 " --> pdb=" O LEUCH 282 " (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 107 removed outlier: 4.287A pdb=" N LEUCK 98 " --> pdb=" O ALACK 94 " (cutoff:3.500A) Processing helix chain 'CK' and resid 125 through 147 Processing helix chain 'CZ' and resid 67 through 70 Processing helix chain 'Cd' and resid 35 through 63 removed outlier: 3.629A pdb=" N SERCd 47 " --> pdb=" O GLUCd 43 " (cutoff:3.500A) Processing helix chain 'Cd' and resid 90 through 102 removed outlier: 4.304A 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: 3.606A pdb=" N GLNDC 69 " --> pdb=" O SERDC 65 " (cutoff:3.500A) removed outlier: 3.649A 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 95 through 100 removed outlier: 3.985A pdb=" N LEUDC 99 " --> pdb=" O ASPDC 95 " (cutoff:3.500A) Processing helix chain 'DC' and resid 147 through 152 Processing helix chain 'DC' and resid 174 through 218 Processing helix chain 'DC' and resid 258 through 262 removed outlier: 3.631A pdb=" N GLUDC 261 " --> pdb=" O ASNDC 258 " (cutoff:3.500A) Processing helix chain 'DD' and resid 35 through 60 removed outlier: 3.930A pdb=" N LYSDD 40 " --> pdb=" O ASPDD 36 " (cutoff:3.500A) Processing helix chain 'DD' and resid 64 through 68 removed outlier: 3.805A pdb=" N ASPDD 68 " --> pdb=" O PRODD 65 " (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: 4.257A 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 81 through 83 No H-bonds generated for 'chain 'DK' and resid 81 through 83' Processing helix chain 'DK' and resid 94 through 107 removed outlier: 4.287A pdb=" N LEUDK 98 " --> pdb=" O ALADK 94 " (cutoff:3.500A) Processing helix chain 'DK' and resid 125 through 147 Processing helix chain 'DZ' and resid 67 through 70 Processing helix chain 'Dd' and resid 35 through 63 removed outlier: 3.600A pdb=" N SERDd 47 " --> pdb=" O GLUDd 43 " (cutoff:3.500A) Processing helix chain 'Dd' and resid 90 through 102 removed outlier: 4.055A 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: 3.606A pdb=" N GLNEC 69 " --> pdb=" O SEREC 65 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N ALAEC 70 " --> pdb=" O VALEC 66 " (cutoff:3.500A) Processing helix chain 'EC' and resid 86 through 94 Processing helix chain 'EC' and resid 95 through 100 removed outlier: 3.986A pdb=" N LEUEC 99 " --> pdb=" O ASPEC 95 " (cutoff:3.500A) Processing helix chain 'EC' and resid 147 through 152 Processing helix chain 'EC' and resid 174 through 218 Processing helix chain 'EC' and resid 258 through 262 removed outlier: 3.631A pdb=" N GLUEC 261 " --> pdb=" O ASNEC 258 " (cutoff:3.500A) Processing helix chain 'ED' and resid 35 through 60 removed outlier: 3.718A pdb=" N LYSED 40 " --> pdb=" O ASPED 36 " (cutoff:3.500A) Processing helix chain 'ED' and resid 91 through 102 Processing helix chain 'ED' and resid 128 through 140 Processing helix chain 'EH' and resid 279 through 286 removed outlier: 4.257A pdb=" N GLUEH 286 " --> pdb=" O LEUEH 282 " (cutoff:3.500A) Processing helix chain 'EK' and resid 49 through 63 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: 4.287A 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 67 through 70 Processing helix chain 'Ed' and resid 35 through 63 removed outlier: 3.617A pdb=" N SEREd 47 " --> pdb=" O GLUEd 43 " (cutoff:3.500A) Processing helix chain 'Ed' and resid 91 through 102 Processing helix chain 'Ed' and resid 128 through 139 Processing helix chain 'FC' and resid 59 through 86 removed outlier: 3.606A pdb=" N GLNFC 69 " --> pdb=" O SERFC 65 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N ALAFC 70 " --> pdb=" O VALFC 66 " (cutoff:3.500A) Processing helix chain 'FC' and resid 86 through 94 Processing helix chain 'FC' and resid 95 through 100 removed outlier: 3.986A pdb=" N LEUFC 99 " --> pdb=" O ASPFC 95 " (cutoff:3.500A) Processing helix chain 'FC' and resid 147 through 152 Processing helix chain 'FC' and resid 174 through 218 Processing helix chain 'FC' and resid 258 through 262 removed outlier: 3.631A pdb=" N GLUFC 261 " --> pdb=" O ASNFC 258 " (cutoff:3.500A) Processing helix chain 'FD' and resid 35 through 60 removed outlier: 3.948A pdb=" N LYSFD 40 " --> pdb=" O ASPFD 36 " (cutoff:3.500A) Processing helix chain 'FD' and resid 64 through 68 removed outlier: 4.137A pdb=" N ASPFD 68 " --> pdb=" O PROFD 65 " (cutoff:3.500A) Processing helix chain 'FD' and resid 91 through 102 Processing helix chain 'FD' and resid 128 through 140 Processing helix chain 'FH' and resid 279 through 286 removed outlier: 4.257A pdb=" N GLUFH 286 " --> pdb=" O LEUFH 282 " (cutoff:3.500A) Processing helix chain 'FK' and resid 49 through 63 Processing helix chain 'FK' and resid 81 through 83 No H-bonds generated for 'chain 'FK' and resid 81 through 83' Processing helix chain 'FK' and resid 94 through 107 removed outlier: 4.287A pdb=" N LEUFK 98 " --> pdb=" O ALAFK 94 " (cutoff:3.500A) Processing helix chain 'FK' and resid 125 through 147 Processing helix chain 'Fd' and resid 35 through 63 removed outlier: 3.587A pdb=" N SERFd 47 " --> pdb=" O GLUFd 43 " (cutoff:3.500A) Processing helix chain 'Fd' and resid 90 through 103 removed outlier: 4.147A 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: 3.606A pdb=" N GLNGC 69 " --> pdb=" O SERGC 65 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N ALAGC 70 " --> pdb=" O VALGC 66 " (cutoff:3.500A) Processing helix chain 'GC' and resid 86 through 94 Processing helix chain 'GC' and resid 95 through 100 removed outlier: 3.986A pdb=" N LEUGC 99 " --> pdb=" O ASPGC 95 " (cutoff:3.500A) Processing helix chain 'GC' and resid 147 through 152 Processing helix chain 'GC' and resid 174 through 218 Processing helix chain 'GC' and resid 258 through 262 removed outlier: 3.631A pdb=" N GLUGC 261 " --> pdb=" O ASNGC 258 " (cutoff:3.500A) Processing helix chain 'GD' and resid 35 through 60 removed outlier: 4.060A pdb=" N LYSGD 40 " --> pdb=" O ASPGD 36 " (cutoff:3.500A) Processing helix chain 'GD' and resid 64 through 68 removed outlier: 3.895A pdb=" N ASPGD 68 " --> pdb=" O PROGD 65 " (cutoff:3.500A) Processing helix chain 'GD' and resid 91 through 102 Processing helix chain 'GD' and resid 128 through 140 Processing helix chain 'GH' and resid 279 through 286 removed outlier: 4.256A pdb=" N GLUGH 286 " --> pdb=" O LEUGH 282 " (cutoff:3.500A) Processing helix chain 'GK' and resid 49 through 63 Processing helix chain 'GK' and resid 81 through 83 No H-bonds generated for 'chain 'GK' and resid 81 through 83' Processing helix chain 'GK' and resid 94 through 107 removed outlier: 4.287A pdb=" N LEUGK 98 " --> pdb=" O ALAGK 94 " (cutoff:3.500A) Processing helix chain 'GK' and resid 125 through 147 Processing helix chain 'GZ' and resid 67 through 70 Processing helix chain 'Gd' and resid 35 through 63 removed outlier: 3.687A pdb=" N SERGd 47 " --> pdb=" O GLUGd 43 " (cutoff:3.500A) Processing helix chain 'Gd' and resid 90 through 102 removed outlier: 4.211A pdb=" N LEUGd 94 " --> pdb=" O PROGd 90 " (cutoff:3.500A) Processing helix chain 'Gd' and resid 127 through 139 Processing helix chain 'HC' and resid 59 through 86 removed outlier: 3.606A pdb=" N GLNHC 69 " --> pdb=" O SERHC 65 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N ALAHC 70 " --> pdb=" O VALHC 66 " (cutoff:3.500A) Processing helix chain 'HC' and resid 86 through 94 Processing helix chain 'HC' and resid 95 through 100 removed outlier: 3.987A pdb=" N LEUHC 99 " --> pdb=" O ASPHC 95 " (cutoff:3.500A) Processing helix chain 'HC' and resid 147 through 152 Processing helix chain 'HC' and resid 174 through 218 Processing helix chain 'HC' and resid 258 through 262 removed outlier: 3.631A pdb=" N GLUHC 261 " --> pdb=" O ASNHC 258 " (cutoff:3.500A) Processing helix chain 'HD' and resid 35 through 60 removed outlier: 4.019A pdb=" N LYSHD 40 " --> pdb=" O ASPHD 36 " (cutoff:3.500A) Processing helix chain 'HD' and resid 64 through 68 removed outlier: 4.101A 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 'HH' and resid 279 through 286 removed outlier: 4.257A pdb=" N GLUHH 286 " --> pdb=" O LEUHH 282 " (cutoff:3.500A) Processing helix chain 'HK' and resid 49 through 63 Processing helix chain 'HK' and resid 81 through 83 No H-bonds generated for 'chain 'HK' and resid 81 through 83' Processing helix chain 'HK' and resid 94 through 107 removed outlier: 4.287A 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: 3.568A pdb=" N SERHd 47 " --> pdb=" O GLUHd 43 " (cutoff:3.500A) Processing helix chain 'Hd' and resid 90 through 102 removed outlier: 4.158A 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: 3.606A pdb=" N GLNIC 69 " --> pdb=" O SERIC 65 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N ALAIC 70 " --> pdb=" O VALIC 66 " (cutoff:3.500A) Processing helix chain 'IC' and resid 86 through 94 Processing helix chain 'IC' and resid 95 through 100 removed outlier: 3.986A pdb=" N LEUIC 99 " --> pdb=" O ASPIC 95 " (cutoff:3.500A) Processing helix chain 'IC' and resid 147 through 152 Processing helix chain 'IC' and resid 174 through 218 Processing helix chain 'IC' and resid 258 through 262 removed outlier: 3.631A pdb=" N GLUIC 261 " --> pdb=" O ASNIC 258 " (cutoff:3.500A) Processing helix chain 'ID' and resid 35 through 60 removed outlier: 3.956A pdb=" N LYSID 40 " --> pdb=" O ASPID 36 " (cutoff:3.500A) Processing helix chain 'ID' and resid 64 through 68 removed outlier: 4.126A 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 279 through 286 removed outlier: 4.257A pdb=" N GLUIH 286 " --> pdb=" O LEUIH 282 " (cutoff:3.500A) Processing helix chain 'IK' and resid 49 through 63 Processing helix chain 'IK' and resid 81 through 83 No H-bonds generated for 'chain 'IK' and resid 81 through 83' Processing helix chain 'IK' and resid 94 through 107 removed outlier: 4.287A pdb=" N LEUIK 98 " --> pdb=" O ALAIK 94 " (cutoff:3.500A) Processing helix chain 'IK' and resid 125 through 147 Processing helix chain 'IZ' and resid 67 through 70 Processing helix chain 'Id' and resid 35 through 63 removed outlier: 3.568A pdb=" N SERId 47 " --> pdb=" O GLUId 43 " (cutoff:3.500A) Processing helix chain 'Id' and resid 90 through 102 removed outlier: 4.003A 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: 3.606A pdb=" N GLNJC 69 " --> pdb=" O SERJC 65 " (cutoff:3.500A) removed outlier: 3.650A 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 95 through 100 removed outlier: 3.986A pdb=" N LEUJC 99 " --> pdb=" O ASPJC 95 " (cutoff:3.500A) Processing helix chain 'JC' and resid 147 through 152 Processing helix chain 'JC' and resid 174 through 218 Processing helix chain 'JC' and resid 258 through 262 removed outlier: 3.631A pdb=" N GLUJC 261 " --> pdb=" O ASNJC 258 " (cutoff:3.500A) Processing helix chain 'JD' and resid 35 through 60 removed outlier: 3.896A pdb=" N LYSJD 40 " --> pdb=" O ASPJD 36 " (cutoff:3.500A) Processing helix chain 'JD' and resid 91 through 102 Processing helix chain 'JD' and resid 128 through 140 Processing helix chain 'JH' and resid 279 through 286 removed outlier: 4.256A pdb=" N GLUJH 286 " --> pdb=" O LEUJH 282 " (cutoff:3.500A) Processing helix chain 'JK' and resid 49 through 63 Processing helix chain 'JK' and resid 81 through 83 No H-bonds generated for 'chain 'JK' and resid 81 through 83' Processing helix chain 'JK' and resid 94 through 107 removed outlier: 4.287A 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: 3.575A pdb=" N SERJd 47 " --> pdb=" O GLUJd 43 " (cutoff:3.500A) Processing helix chain 'Jd' and resid 90 through 102 removed outlier: 4.128A 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: 3.606A pdb=" N GLNKC 69 " --> pdb=" O SERKC 65 " (cutoff:3.500A) removed outlier: 3.649A 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 95 through 100 removed outlier: 3.986A pdb=" N LEUKC 99 " --> pdb=" O ASPKC 95 " (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: 3.631A pdb=" N GLUKC 261 " --> pdb=" O ASNKC 258 " (cutoff:3.500A) Processing helix chain 'KD' and resid 35 through 60 removed outlier: 4.016A pdb=" N LYSKD 40 " --> pdb=" O ASPKD 36 " (cutoff:3.500A) Processing helix chain 'KD' and resid 64 through 68 removed outlier: 4.150A pdb=" N ASPKD 68 " --> pdb=" O PROKD 65 " (cutoff:3.500A) Processing helix chain 'KD' and resid 91 through 102 Processing helix chain 'KD' and resid 128 through 140 Processing helix chain 'KH' and resid 279 through 286 removed outlier: 4.256A pdb=" N GLUKH 286 " --> pdb=" O LEUKH 282 " (cutoff:3.500A) Processing helix chain 'KK' and resid 49 through 63 Processing helix chain 'KK' and resid 81 through 83 No H-bonds generated for 'chain 'KK' and resid 81 through 83' Processing helix chain 'KK' and resid 94 through 107 removed outlier: 4.287A 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: 3.632A pdb=" N SERKd 47 " --> pdb=" O GLUKd 43 " (cutoff:3.500A) Processing helix chain 'Kd' and resid 90 through 102 removed outlier: 4.185A 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: 3.606A pdb=" N GLNLC 69 " --> pdb=" O SERLC 65 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N ALALC 70 " --> pdb=" O VALLC 66 " (cutoff:3.500A) Processing helix chain 'LC' and resid 86 through 94 Processing helix chain 'LC' and resid 95 through 100 removed outlier: 3.986A pdb=" N LEULC 99 " --> pdb=" O ASPLC 95 " (cutoff:3.500A) Processing helix chain 'LC' and resid 147 through 152 Processing helix chain 'LC' and resid 174 through 218 Processing helix chain 'LC' and resid 258 through 262 removed outlier: 3.631A pdb=" N GLULC 261 " --> pdb=" O ASNLC 258 " (cutoff:3.500A) Processing helix chain 'LD' and resid 35 through 60 removed outlier: 3.939A pdb=" N LYSLD 40 " --> pdb=" O ASPLD 36 " (cutoff:3.500A) Processing helix chain 'LD' and resid 91 through 102 Processing helix chain 'LD' and resid 128 through 140 Processing helix chain 'LH' and resid 279 through 286 removed outlier: 4.257A pdb=" N GLULH 286 " --> pdb=" O LEULH 282 " (cutoff:3.500A) Processing helix chain 'LK' and resid 49 through 63 Processing helix chain 'LK' and resid 81 through 83 No H-bonds generated for 'chain 'LK' and resid 81 through 83' Processing helix chain 'LK' and resid 94 through 107 removed outlier: 4.287A 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 67 through 70 Processing helix chain 'Ld' and resid 35 through 63 removed outlier: 3.565A pdb=" N SERLd 47 " --> pdb=" O GLULd 43 " (cutoff:3.500A) Processing helix chain 'Ld' and resid 91 through 103 Processing helix chain 'Ld' and resid 128 through 139 Processing helix chain 'MC' and resid 59 through 86 removed outlier: 3.605A pdb=" N GLNMC 69 " --> pdb=" O SERMC 65 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N ALAMC 70 " --> pdb=" O VALMC 66 " (cutoff:3.500A) Processing helix chain 'MC' and resid 86 through 94 Processing helix chain 'MC' and resid 95 through 100 removed outlier: 3.986A pdb=" N LEUMC 99 " --> pdb=" O ASPMC 95 " (cutoff:3.500A) Processing helix chain 'MC' and resid 147 through 152 Processing helix chain 'MC' and resid 174 through 218 Processing helix chain 'MC' and resid 258 through 262 removed outlier: 3.631A pdb=" N GLUMC 261 " --> pdb=" O ASNMC 258 " (cutoff:3.500A) Processing helix chain 'MD' and resid 35 through 60 removed outlier: 4.087A pdb=" N LYSMD 40 " --> pdb=" O ASPMD 36 " (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 279 through 286 removed outlier: 4.257A pdb=" N GLUMH 286 " --> pdb=" O LEUMH 282 " (cutoff:3.500A) 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: 4.287A 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 67 through 70 Processing helix chain 'Md' and resid 35 through 63 Processing helix chain 'Md' and resid 90 through 102 removed outlier: 3.992A pdb=" N LEUMd 94 " --> pdb=" O PROMd 90 " (cutoff:3.500A) Processing helix chain 'Md' and resid 128 through 139 Processing helix chain 'AA' and resid 101 through 112 Processing helix chain 'AA' and resid 141 through 143 No H-bonds generated for 'chain 'AA' and resid 141 through 143' Processing helix chain 'AA' and resid 144 through 156 removed outlier: 3.792A pdb=" N LEUAA 148 " --> pdb=" O CYSAA 144 " (cutoff:3.500A) Processing helix chain 'AA' and resid 174 through 197 Processing helix chain 'AA' and resid 219 through 227 Processing helix chain 'BA' and resid 101 through 112 Processing helix chain 'BA' and resid 141 through 143 No H-bonds generated for 'chain 'BA' and resid 141 through 143' Processing helix chain 'BA' and resid 144 through 156 removed outlier: 3.792A pdb=" N LEUBA 148 " --> pdb=" O CYSBA 144 " (cutoff:3.500A) Processing helix chain 'BA' and resid 174 through 197 Processing helix chain 'BA' and resid 219 through 227 Processing helix chain 'CA' and resid 101 through 112 Processing helix chain 'CA' and resid 141 through 143 No H-bonds generated for 'chain 'CA' and resid 141 through 143' Processing helix chain 'CA' and resid 144 through 156 removed outlier: 3.791A pdb=" N LEUCA 148 " --> pdb=" O CYSCA 144 " (cutoff:3.500A) Processing helix chain 'CA' and resid 174 through 197 Processing helix chain 'CA' and resid 219 through 227 Processing helix chain 'DA' and resid 101 through 112 Processing helix chain 'DA' and resid 141 through 143 No H-bonds generated for 'chain 'DA' and resid 141 through 143' Processing helix chain 'DA' and resid 144 through 156 removed outlier: 3.792A pdb=" N LEUDA 148 " --> pdb=" O CYSDA 144 " (cutoff:3.500A) Processing helix chain 'DA' and resid 174 through 197 Processing helix chain 'DA' and resid 219 through 227 Processing helix chain 'EA' and resid 101 through 112 Processing helix chain 'EA' and resid 141 through 143 No H-bonds generated for 'chain 'EA' and resid 141 through 143' Processing helix chain 'EA' and resid 144 through 156 removed outlier: 3.791A pdb=" N LEUEA 148 " --> pdb=" O CYSEA 144 " (cutoff:3.500A) Processing helix chain 'EA' and resid 174 through 197 Processing helix chain 'EA' and resid 219 through 227 Processing helix chain 'FA' and resid 101 through 112 Processing helix chain 'FA' and resid 141 through 143 No H-bonds generated for 'chain 'FA' and resid 141 through 143' Processing helix chain 'FA' and resid 144 through 156 removed outlier: 3.792A pdb=" N LEUFA 148 " --> pdb=" O CYSFA 144 " (cutoff:3.500A) Processing helix chain 'FA' and resid 174 through 197 Processing helix chain 'FA' and resid 219 through 227 Processing helix chain 'GA' and resid 101 through 112 Processing helix chain 'GA' and resid 141 through 143 No H-bonds generated for 'chain 'GA' and resid 141 through 143' Processing helix chain 'GA' and resid 144 through 156 removed outlier: 3.792A pdb=" N LEUGA 148 " --> pdb=" O CYSGA 144 " (cutoff:3.500A) Processing helix chain 'GA' and resid 174 through 197 Processing helix chain 'GA' and resid 219 through 227 Processing helix chain 'HA' and resid 101 through 112 Processing helix chain 'HA' and resid 141 through 143 No H-bonds generated for 'chain 'HA' and resid 141 through 143' Processing helix chain 'HA' and resid 144 through 156 removed outlier: 3.792A pdb=" N LEUHA 148 " --> pdb=" O CYSHA 144 " (cutoff:3.500A) Processing helix chain 'HA' and resid 174 through 197 Processing helix chain 'HA' and resid 219 through 227 Processing helix chain 'IA' and resid 101 through 112 Processing helix chain 'IA' and resid 141 through 143 No H-bonds generated for 'chain 'IA' and resid 141 through 143' Processing helix chain 'IA' and resid 144 through 156 removed outlier: 3.792A pdb=" N LEUIA 148 " --> pdb=" O CYSIA 144 " (cutoff:3.500A) Processing helix chain 'IA' and resid 174 through 197 Processing helix chain 'IA' and resid 219 through 227 Processing helix chain 'JA' and resid 101 through 112 Processing helix chain 'JA' and resid 141 through 143 No H-bonds generated for 'chain 'JA' and resid 141 through 143' Processing helix chain 'JA' and resid 144 through 156 removed outlier: 3.791A pdb=" N LEUJA 148 " --> pdb=" O CYSJA 144 " (cutoff:3.500A) Processing helix chain 'JA' and resid 174 through 197 Processing helix chain 'JA' and resid 219 through 227 Processing helix chain 'KA' and resid 101 through 112 Processing helix chain 'KA' and resid 141 through 143 No H-bonds generated for 'chain 'KA' and resid 141 through 143' Processing helix chain 'KA' and resid 144 through 156 removed outlier: 3.791A pdb=" N LEUKA 148 " --> pdb=" O CYSKA 144 " (cutoff:3.500A) Processing helix chain 'KA' and resid 174 through 197 Processing helix chain 'KA' and resid 219 through 227 Processing helix chain 'LA' and resid 101 through 112 Processing helix chain 'LA' and resid 141 through 143 No H-bonds generated for 'chain 'LA' and resid 141 through 143' Processing helix chain 'LA' and resid 144 through 156 removed outlier: 3.792A pdb=" N LEULA 148 " --> pdb=" O CYSLA 144 " (cutoff:3.500A) Processing helix chain 'LA' and resid 174 through 197 Processing helix chain 'LA' and resid 219 through 227 Processing helix chain 'QA' and resid 101 through 112 Processing helix chain 'QA' and resid 141 through 143 No H-bonds generated for 'chain 'QA' and resid 141 through 143' Processing helix chain 'QA' and resid 144 through 156 removed outlier: 3.793A pdb=" N LEUQA 148 " --> pdb=" O CYSQA 144 " (cutoff:3.500A) Processing helix chain 'QA' and resid 174 through 197 Processing helix chain 'QA' and resid 219 through 227 Processing sheet with id=AA1, first strand: chain 'AC' and resid 105 through 106 Processing sheet with id=AA2, first strand: chain 'BC' and resid 225 through 231 removed outlier: 6.503A pdb=" N TYRBC 225 " --> pdb=" O THRBC 250 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'BC' and resid 225 through 231 removed outlier: 6.503A pdb=" N TYRBC 225 " --> pdb=" O THRBC 250 " (cutoff:3.500A) removed outlier: 6.550A pdb=" N ILEAC 125 " --> pdb=" O LEUAC 119 " (cutoff:3.500A) removed outlier: 6.558A pdb=" N LEUAC 119 " --> pdb=" O ILEAC 125 " (cutoff:3.500A) removed outlier: 6.523A pdb=" N ILEAC 127 " --> pdb=" O LEUAC 117 " (cutoff:3.500A) removed outlier: 6.351A pdb=" N LEUAC 117 " --> pdb=" O ILEAC 127 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N ASPAC 129 " --> pdb=" O ASNAC 115 " (cutoff:3.500A) removed outlier: 4.632A pdb=" N ASNAC 115 " --> pdb=" O THRBH 330 " (cutoff:3.500A) removed outlier: 4.498A pdb=" N THRBH 330 " --> pdb=" O ASNAC 115 " (cutoff:3.500A) removed outlier: 5.950A pdb=" N LEUBH 326 " --> pdb=" O LEUAC 119 " (cutoff:3.500A) removed outlier: 6.489A pdb=" N GLUBH 339 " --> pdb=" O LEUBH 326 " (cutoff:3.500A) removed outlier: 4.505A pdb=" N SERBH 328 " --> pdb=" O ALABH 337 " (cutoff:3.500A) removed outlier: 6.547A pdb=" N ALABH 337 " --> pdb=" O SERBH 328 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N ALABH 305 " --> pdb=" O LEUBH 296 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'AC' and resid 225 through 231 removed outlier: 6.505A pdb=" N TYRAC 225 " --> pdb=" O THRAC 250 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'AC' and resid 225 through 231 removed outlier: 6.505A pdb=" N TYRAC 225 " --> pdb=" O THRAC 250 " (cutoff:3.500A) removed outlier: 6.549A pdb=" N ILEMC 125 " --> pdb=" O LEUMC 119 " (cutoff:3.500A) removed outlier: 6.558A pdb=" N LEUMC 119 " --> pdb=" O ILEMC 125 " (cutoff:3.500A) removed outlier: 6.523A pdb=" N ILEMC 127 " --> pdb=" O LEUMC 117 " (cutoff:3.500A) removed outlier: 6.351A pdb=" N LEUMC 117 " --> pdb=" O ILEMC 127 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N ASPMC 129 " --> pdb=" O ASNMC 115 " (cutoff:3.500A) removed outlier: 4.604A pdb=" N ASNMC 115 " --> pdb=" O THRAH 330 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N THRAH 330 " --> pdb=" O ASNMC 115 " (cutoff:3.500A) removed outlier: 5.941A pdb=" N LEUAH 326 " --> pdb=" O LEUMC 119 " (cutoff:3.500A) removed outlier: 6.489A pdb=" N GLUAH 339 " --> pdb=" O LEUAH 326 " (cutoff:3.500A) removed outlier: 4.506A pdb=" N SERAH 328 " --> pdb=" O ALAAH 337 " (cutoff:3.500A) removed outlier: 6.547A pdb=" N ALAAH 337 " --> pdb=" O SERAH 328 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N ALAAH 305 " --> pdb=" O LEUAH 296 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'AD' and resid 82 through 90 removed outlier: 5.710A pdb=" N VALAD 85 " --> pdb=" O LYSAD 124 " (cutoff:3.500A) removed outlier: 5.041A pdb=" N LYSAD 124 " --> pdb=" O VALAD 85 " (cutoff:3.500A) removed outlier: 7.472A pdb=" N TRPAD 87 " --> pdb=" O SERAD 122 " (cutoff:3.500A) removed outlier: 5.303A pdb=" N SERAD 122 " --> pdb=" O TRPAD 87 " (cutoff:3.500A) removed outlier: 7.400A pdb=" N GLYAD 89 " --> pdb=" O SERAD 120 " (cutoff:3.500A) removed outlier: 5.300A pdb=" N SERAD 120 " --> pdb=" O GLYAD 89 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'AD' and resid 105 through 109 Processing sheet with id=AA8, first strand: chain 'AK' and resid 66 through 70 removed outlier: 4.692A pdb=" N ARGAK 185 " --> pdb=" O ALAAK 113 " (cutoff:3.500A) removed outlier: 5.830A pdb=" N ALAAK 113 " --> pdb=" O ARGAK 185 " (cutoff:3.500A) removed outlier: 6.663A pdb=" N VALAd 85 " --> pdb=" O LYSAd 124 " (cutoff:3.500A) removed outlier: 4.989A pdb=" N LYSAd 124 " --> pdb=" O VALAd 85 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'AX' and resid 17 through 20 removed outlier: 3.539A pdb=" N ALAAX 20 " --> pdb=" O ALAAX 38 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'AX' and resid 56 through 60 removed outlier: 6.883A pdb=" N ALAAX 56 " --> pdb=" O ALAAX 73 " (cutoff:3.500A) removed outlier: 5.218A pdb=" N ALAAX 75 " --> pdb=" O ALAAX 56 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALAAX 58 " --> pdb=" O ALAAX 75 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N ALAAX 77 " --> pdb=" O ALAAX 58 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N ALAAX 60 " --> pdb=" O ALAAX 77 " (cutoff:3.500A) removed outlier: 5.922A pdb=" N ALAAX 91 " --> pdb=" O ALAAX 108 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ALAAX 110 " --> pdb=" O ALAAX 91 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ALAAX 95 " --> pdb=" O ALAAX 112 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N ALAAX 109 " --> pdb=" O ALAAX 128 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ALAAX 130 " --> pdb=" O ALAAX 109 " (cutoff:3.500A) removed outlier: 8.520A pdb=" N ALAAX 144 " --> pdb=" O ALAAX 164 " (cutoff:3.500A) removed outlier: 9.872A pdb=" N ALAAX 166 " --> pdb=" O ALAAX 144 " (cutoff:3.500A) removed outlier: 5.802A pdb=" N ALAAX 146 " --> pdb=" O ALAAX 166 " (cutoff:3.500A) removed outlier: 7.540A pdb=" N ALAAX 168 " --> pdb=" O ALAAX 146 " (cutoff:3.500A) removed outlier: 6.330A pdb=" N ALAAX 148 " --> pdb=" O ALAAX 168 " (cutoff:3.500A) removed outlier: 7.358A pdb=" N ALAAX 170 " --> pdb=" O ALAAX 148 " (cutoff:3.500A) removed outlier: 5.972A pdb=" N ALAAX 150 " --> pdb=" O ALAAX 170 " (cutoff:3.500A) removed outlier: 8.004A pdb=" N ALAAX 164 " --> pdb=" O ALAAX 182 " (cutoff:3.500A) removed outlier: 5.783A pdb=" N ALAAX 184 " --> pdb=" O ALAAX 164 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N ALAAX 166 " --> pdb=" O ALAAX 184 " (cutoff:3.500A) removed outlier: 6.986A pdb=" N ALAAX 186 " --> pdb=" O ALAAX 166 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N ALAAX 168 " --> pdb=" O ALAAX 186 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ALAAX 188 " --> pdb=" O ALAAX 168 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N ALAAX 170 " --> pdb=" O ALAAX 188 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'AX' and resid 65 through 68 removed outlier: 6.141A pdb=" N ALAAX 119 " --> pdb=" O ALAAX 140 " (cutoff:3.500A) removed outlier: 5.659A pdb=" N ALAAX 139 " --> pdb=" O ALAAX 159 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N ALAAX 158 " --> pdb=" O ALAAX 178 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'AY' and resid 2 through 4 Processing sheet with id=AB4, first strand: chain 'AY' and resid 34 through 36 removed outlier: 3.651A pdb=" N ALAAY 40 " --> pdb=" O ALAAY 36 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'AZ' and resid 8 through 10 removed outlier: 5.313A pdb=" N ALAAZ 26 " --> pdb=" O ALAAZ 17 " (cutoff:3.500A) removed outlier: 6.228A pdb=" N ALAAZ 19 " --> pdb=" O ALAAZ 24 " (cutoff:3.500A) removed outlier: 5.453A pdb=" N ALAAZ 24 " --> pdb=" O ALAAZ 19 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'AZ' and resid 58 through 59 removed outlier: 3.814A pdb=" N ALAAZ 58 " --> pdb=" O ALAAZ 66 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'Ad' and resid 105 through 109 removed outlier: 6.281A pdb=" N ARGAd 105 " --> pdb=" O VALAd 154 " (cutoff:3.500A) removed outlier: 7.542A pdb=" N LEUAd 156 " --> pdb=" O ARGAd 105 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ARGAd 107 " --> pdb=" O LEUAd 156 " (cutoff:3.500A) removed outlier: 8.149A pdb=" N TYRAd 158 " --> pdb=" O ARGAd 107 " (cutoff:3.500A) removed outlier: 7.321A pdb=" N LEUAd 109 " --> pdb=" O TYRAd 158 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'BC' and resid 105 through 106 Processing sheet with id=AB9, first strand: chain 'CC' and resid 225 through 231 removed outlier: 6.505A pdb=" N TYRCC 225 " --> pdb=" O THRCC 250 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'CC' and resid 225 through 231 removed outlier: 6.505A pdb=" N TYRCC 225 " --> pdb=" O THRCC 250 " (cutoff:3.500A) removed outlier: 6.550A pdb=" N ILEBC 125 " --> pdb=" O LEUBC 119 " (cutoff:3.500A) removed outlier: 6.558A pdb=" N LEUBC 119 " --> pdb=" O ILEBC 125 " (cutoff:3.500A) removed outlier: 6.523A pdb=" N ILEBC 127 " --> pdb=" O LEUBC 117 " (cutoff:3.500A) removed outlier: 6.351A pdb=" N LEUBC 117 " --> pdb=" O ILEBC 127 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N ASPBC 129 " --> pdb=" O ASNBC 115 " (cutoff:3.500A) removed outlier: 4.644A pdb=" N ASNBC 115 " --> pdb=" O THRCH 330 " (cutoff:3.500A) removed outlier: 4.500A pdb=" N THRCH 330 " --> pdb=" O ASNBC 115 " (cutoff:3.500A) removed outlier: 5.979A pdb=" N LEUCH 326 " --> pdb=" O LEUBC 119 " (cutoff:3.500A) removed outlier: 6.489A pdb=" N GLUCH 339 " --> pdb=" O LEUCH 326 " (cutoff:3.500A) removed outlier: 4.504A pdb=" N SERCH 328 " --> pdb=" O ALACH 337 " (cutoff:3.500A) removed outlier: 6.547A pdb=" N ALACH 337 " --> pdb=" O SERCH 328 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N ALACH 305 " --> pdb=" O LEUCH 296 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'BD' and resid 82 through 90 removed outlier: 5.633A pdb=" N VALBD 85 " --> pdb=" O LYSBD 124 " (cutoff:3.500A) removed outlier: 5.025A pdb=" N LYSBD 124 " --> pdb=" O VALBD 85 " (cutoff:3.500A) removed outlier: 7.340A pdb=" N TRPBD 87 " --> pdb=" O SERBD 122 " (cutoff:3.500A) removed outlier: 5.023A pdb=" N SERBD 122 " --> pdb=" O TRPBD 87 " (cutoff:3.500A) removed outlier: 7.250A pdb=" N GLYBD 89 " --> pdb=" O SERBD 120 " (cutoff:3.500A) removed outlier: 5.292A pdb=" N SERBD 120 " --> pdb=" O GLYBD 89 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'BD' and resid 105 through 109 Processing sheet with id=AC4, first strand: chain 'BK' and resid 66 through 70 removed outlier: 4.693A pdb=" N ARGBK 185 " --> pdb=" O ALABK 113 " (cutoff:3.500A) removed outlier: 5.831A pdb=" N ALABK 113 " --> pdb=" O ARGBK 185 " (cutoff:3.500A) removed outlier: 6.813A pdb=" N VALBd 85 " --> pdb=" O LYSBd 124 " (cutoff:3.500A) removed outlier: 5.071A pdb=" N LYSBd 124 " --> pdb=" O VALBd 85 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'BX' and resid 17 through 20 removed outlier: 3.539A pdb=" N ALABX 20 " --> pdb=" O ALABX 38 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'BX' and resid 56 through 60 removed outlier: 6.882A pdb=" N ALABX 56 " --> pdb=" O ALABX 73 " (cutoff:3.500A) removed outlier: 5.219A pdb=" N ALABX 75 " --> pdb=" O ALABX 56 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALABX 58 " --> pdb=" O ALABX 75 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N ALABX 77 " --> pdb=" O ALABX 58 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N ALABX 60 " --> pdb=" O ALABX 77 " (cutoff:3.500A) removed outlier: 5.923A pdb=" N ALABX 91 " --> pdb=" O ALABX 108 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ALABX 110 " --> pdb=" O ALABX 91 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N ALABX 95 " --> pdb=" O ALABX 112 " (cutoff:3.500A) removed outlier: 5.659A pdb=" N ALABX 109 " --> pdb=" O ALABX 128 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ALABX 130 " --> pdb=" O ALABX 109 " (cutoff:3.500A) removed outlier: 8.521A pdb=" N ALABX 144 " --> pdb=" O ALABX 164 " (cutoff:3.500A) removed outlier: 9.872A pdb=" N ALABX 166 " --> pdb=" O ALABX 144 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N ALABX 146 " --> pdb=" O ALABX 166 " (cutoff:3.500A) removed outlier: 7.540A pdb=" N ALABX 168 " --> pdb=" O ALABX 146 " (cutoff:3.500A) removed outlier: 6.330A pdb=" N ALABX 148 " --> pdb=" O ALABX 168 " (cutoff:3.500A) removed outlier: 7.358A pdb=" N ALABX 170 " --> pdb=" O ALABX 148 " (cutoff:3.500A) removed outlier: 5.972A pdb=" N ALABX 150 " --> pdb=" O ALABX 170 " (cutoff:3.500A) removed outlier: 8.004A pdb=" N ALABX 164 " --> pdb=" O ALABX 182 " (cutoff:3.500A) removed outlier: 5.783A pdb=" N ALABX 184 " --> pdb=" O ALABX 164 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ALABX 166 " --> pdb=" O ALABX 184 " (cutoff:3.500A) removed outlier: 6.986A pdb=" N ALABX 186 " --> pdb=" O ALABX 166 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N ALABX 168 " --> pdb=" O ALABX 186 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ALABX 188 " --> pdb=" O ALABX 168 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N ALABX 170 " --> pdb=" O ALABX 188 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'BX' and resid 65 through 68 removed outlier: 6.140A pdb=" N ALABX 119 " --> pdb=" O ALABX 140 " (cutoff:3.500A) removed outlier: 5.659A pdb=" N ALABX 139 " --> pdb=" O ALABX 159 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N ALABX 158 " --> pdb=" O ALABX 178 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'BY' and resid 2 through 4 Processing sheet with id=AC9, first strand: chain 'BY' and resid 34 through 36 removed outlier: 3.651A pdb=" N ALABY 40 " --> pdb=" O ALABY 36 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'BZ' and resid 8 through 10 removed outlier: 5.312A pdb=" N ALABZ 26 " --> pdb=" O ALABZ 17 " (cutoff:3.500A) removed outlier: 6.229A pdb=" N ALABZ 19 " --> pdb=" O ALABZ 24 " (cutoff:3.500A) removed outlier: 5.452A pdb=" N ALABZ 24 " --> pdb=" O ALABZ 19 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'BZ' and resid 58 through 59 removed outlier: 3.813A pdb=" N ALABZ 58 " --> pdb=" O ALABZ 66 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'Bd' and resid 105 through 109 removed outlier: 3.583A pdb=" N VALBd 153 " --> pdb=" O TYRBd 148 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'CC' and resid 105 through 106 Processing sheet with id=AD5, first strand: chain 'DC' and resid 225 through 231 removed outlier: 6.504A pdb=" N TYRDC 225 " --> pdb=" O THRDC 250 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'DC' and resid 225 through 231 removed outlier: 6.504A pdb=" N TYRDC 225 " --> pdb=" O THRDC 250 " (cutoff:3.500A) removed outlier: 6.550A pdb=" N ILECC 125 " --> pdb=" O LEUCC 119 " (cutoff:3.500A) removed outlier: 6.559A pdb=" N LEUCC 119 " --> pdb=" O ILECC 125 " (cutoff:3.500A) removed outlier: 6.523A pdb=" N ILECC 127 " --> pdb=" O LEUCC 117 " (cutoff:3.500A) removed outlier: 6.351A pdb=" N LEUCC 117 " --> pdb=" O ILECC 127 " (cutoff:3.500A) removed outlier: 6.470A pdb=" N ASPCC 129 " --> pdb=" O ASNCC 115 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N ASNCC 115 " --> pdb=" O THRDH 330 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N THRDH 330 " --> pdb=" O ASNCC 115 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N LEUDH 326 " --> pdb=" O LEUCC 119 " (cutoff:3.500A) removed outlier: 6.489A pdb=" N GLUDH 339 " --> pdb=" O LEUDH 326 " (cutoff:3.500A) removed outlier: 4.505A pdb=" N SERDH 328 " --> pdb=" O ALADH 337 " (cutoff:3.500A) removed outlier: 6.547A pdb=" N ALADH 337 " --> pdb=" O SERDH 328 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N ALADH 305 " --> pdb=" O LEUDH 296 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'CD' and resid 82 through 90 removed outlier: 6.301A pdb=" N ALACD 83 " --> pdb=" O ASPCD 125 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ASPCD 125 " --> pdb=" O ALACD 83 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'CD' and resid 105 through 109 Processing sheet with id=AD9, first strand: chain 'CK' and resid 66 through 70 removed outlier: 4.693A pdb=" N ARGCK 185 " --> pdb=" O ALACK 113 " (cutoff:3.500A) removed outlier: 5.831A pdb=" N ALACK 113 " --> pdb=" O ARGCK 185 " (cutoff:3.500A) removed outlier: 6.730A pdb=" N VALCd 85 " --> pdb=" O LYSCd 124 " (cutoff:3.500A) removed outlier: 5.024A pdb=" N LYSCd 124 " --> pdb=" O VALCd 85 " (cutoff:3.500A) removed outlier: 7.402A pdb=" N TRPCd 87 " --> pdb=" O SERCd 122 " (cutoff:3.500A) removed outlier: 5.053A pdb=" N SERCd 122 " --> pdb=" O TRPCd 87 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'CX' and resid 17 through 20 removed outlier: 3.540A pdb=" N ALACX 20 " --> pdb=" O ALACX 38 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'CX' and resid 56 through 60 removed outlier: 6.882A pdb=" N ALACX 56 " --> pdb=" O ALACX 73 " (cutoff:3.500A) removed outlier: 5.219A pdb=" N ALACX 75 " --> pdb=" O ALACX 56 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALACX 58 " --> pdb=" O ALACX 75 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N ALACX 77 " --> pdb=" O ALACX 58 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N ALACX 60 " --> pdb=" O ALACX 77 " (cutoff:3.500A) removed outlier: 5.923A pdb=" N ALACX 91 " --> pdb=" O ALACX 108 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ALACX 110 " --> pdb=" O ALACX 91 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ALACX 95 " --> pdb=" O ALACX 112 " (cutoff:3.500A) removed outlier: 5.659A pdb=" N ALACX 109 " --> pdb=" O ALACX 128 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ALACX 130 " --> pdb=" O ALACX 109 " (cutoff:3.500A) removed outlier: 8.521A pdb=" N ALACX 144 " --> pdb=" O ALACX 164 " (cutoff:3.500A) removed outlier: 9.873A pdb=" N ALACX 166 " --> pdb=" O ALACX 144 " (cutoff:3.500A) removed outlier: 5.802A pdb=" N ALACX 146 " --> pdb=" O ALACX 166 " (cutoff:3.500A) removed outlier: 7.540A pdb=" N ALACX 168 " --> pdb=" O ALACX 146 " (cutoff:3.500A) removed outlier: 6.330A pdb=" N ALACX 148 " --> pdb=" O ALACX 168 " (cutoff:3.500A) removed outlier: 7.357A pdb=" N ALACX 170 " --> pdb=" O ALACX 148 " (cutoff:3.500A) removed outlier: 5.972A pdb=" N ALACX 150 " --> pdb=" O ALACX 170 " (cutoff:3.500A) removed outlier: 8.004A pdb=" N ALACX 164 " --> pdb=" O ALACX 182 " (cutoff:3.500A) removed outlier: 5.783A pdb=" N ALACX 184 " --> pdb=" O ALACX 164 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ALACX 166 " --> pdb=" O ALACX 184 " (cutoff:3.500A) removed outlier: 6.986A pdb=" N ALACX 186 " --> pdb=" O ALACX 166 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N ALACX 168 " --> pdb=" O ALACX 186 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ALACX 188 " --> pdb=" O ALACX 168 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N ALACX 170 " --> pdb=" O ALACX 188 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'CX' and resid 65 through 68 removed outlier: 6.142A pdb=" N ALACX 119 " --> pdb=" O ALACX 140 " (cutoff:3.500A) removed outlier: 5.659A pdb=" N ALACX 139 " --> pdb=" O ALACX 159 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N ALACX 158 " --> pdb=" O ALACX 178 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'CY' and resid 2 through 4 Processing sheet with id=AE5, first strand: chain 'CY' and resid 34 through 36 removed outlier: 3.650A pdb=" N ALACY 40 " --> pdb=" O ALACY 36 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'CZ' and resid 8 through 10 removed outlier: 5.312A pdb=" N ALACZ 26 " --> pdb=" O ALACZ 17 " (cutoff:3.500A) removed outlier: 6.229A pdb=" N ALACZ 19 " --> pdb=" O ALACZ 24 " (cutoff:3.500A) removed outlier: 5.452A pdb=" N ALACZ 24 " --> pdb=" O ALACZ 19 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'CZ' and resid 58 through 59 removed outlier: 3.814A pdb=" N ALACZ 58 " --> pdb=" O ALACZ 66 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'Cd' and resid 105 through 109 Processing sheet with id=AE9, first strand: chain 'DC' and resid 105 through 106 Processing sheet with id=AF1, first strand: chain 'EC' and resid 225 through 231 removed outlier: 6.504A pdb=" N TYREC 225 " --> pdb=" O THREC 250 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'EC' and resid 225 through 231 removed outlier: 6.504A pdb=" N TYREC 225 " --> pdb=" O THREC 250 " (cutoff:3.500A) removed outlier: 6.550A pdb=" N ILEDC 125 " --> pdb=" O LEUDC 119 " (cutoff:3.500A) removed outlier: 6.558A pdb=" N LEUDC 119 " --> pdb=" O ILEDC 125 " (cutoff:3.500A) removed outlier: 6.523A pdb=" N ILEDC 127 " --> pdb=" O LEUDC 117 " (cutoff:3.500A) removed outlier: 6.350A pdb=" N LEUDC 117 " --> pdb=" O ILEDC 127 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N ASPDC 129 " --> pdb=" O ASNDC 115 " (cutoff:3.500A) removed outlier: 4.621A pdb=" N ASNDC 115 " --> pdb=" O THREH 330 " (cutoff:3.500A) removed outlier: 4.483A pdb=" N THREH 330 " --> pdb=" O ASNDC 115 " (cutoff:3.500A) removed outlier: 5.965A pdb=" N LEUEH 326 " --> pdb=" O LEUDC 119 " (cutoff:3.500A) removed outlier: 6.490A pdb=" N GLUEH 339 " --> pdb=" O LEUEH 326 " (cutoff:3.500A) removed outlier: 4.506A pdb=" N SEREH 328 " --> pdb=" O ALAEH 337 " (cutoff:3.500A) removed outlier: 6.547A pdb=" N ALAEH 337 " --> pdb=" O SEREH 328 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N ALAEH 305 " --> pdb=" O LEUEH 296 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'DD' and resid 82 through 90 removed outlier: 5.433A pdb=" N ALADD 83 " --> pdb=" O ASPDD 125 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'DD' and resid 105 through 109 removed outlier: 6.062A pdb=" N ARGDD 105 " --> pdb=" O VALDD 154 " (cutoff:3.500A) removed outlier: 7.840A pdb=" N LEUDD 156 " --> pdb=" O ARGDD 105 " (cutoff:3.500A) removed outlier: 6.780A pdb=" N ARGDD 107 " --> pdb=" O LEUDD 156 " (cutoff:3.500A) removed outlier: 8.196A pdb=" N TYRDD 158 " --> pdb=" O ARGDD 107 " (cutoff:3.500A) removed outlier: 7.287A pdb=" N LEUDD 109 " --> pdb=" O TYRDD 158 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'DK' and resid 66 through 70 removed outlier: 4.693A pdb=" N ARGDK 185 " --> pdb=" O ALADK 113 " (cutoff:3.500A) removed outlier: 5.831A pdb=" N ALADK 113 " --> pdb=" O ARGDK 185 " (cutoff:3.500A) removed outlier: 6.733A pdb=" N VALDd 85 " --> pdb=" O LYSDd 124 " (cutoff:3.500A) removed outlier: 4.987A pdb=" N LYSDd 124 " --> pdb=" O VALDd 85 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'DX' and resid 17 through 20 removed outlier: 3.539A pdb=" N ALADX 20 " --> pdb=" O ALADX 38 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'DX' and resid 56 through 60 removed outlier: 6.883A pdb=" N ALADX 56 " --> pdb=" O ALADX 73 " (cutoff:3.500A) removed outlier: 5.219A pdb=" N ALADX 75 " --> pdb=" O ALADX 56 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALADX 58 " --> pdb=" O ALADX 75 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N ALADX 77 " --> pdb=" O ALADX 58 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N ALADX 60 " --> pdb=" O ALADX 77 " (cutoff:3.500A) removed outlier: 5.923A pdb=" N ALADX 91 " --> pdb=" O ALADX 108 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ALADX 110 " --> pdb=" O ALADX 91 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N ALADX 95 " --> pdb=" O ALADX 112 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N ALADX 109 " --> pdb=" O ALADX 128 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ALADX 130 " --> pdb=" O ALADX 109 " (cutoff:3.500A) removed outlier: 8.522A pdb=" N ALADX 144 " --> pdb=" O ALADX 164 " (cutoff:3.500A) removed outlier: 9.873A pdb=" N ALADX 166 " --> pdb=" O ALADX 144 " (cutoff:3.500A) removed outlier: 5.802A pdb=" N ALADX 146 " --> pdb=" O ALADX 166 " (cutoff:3.500A) removed outlier: 7.540A pdb=" N ALADX 168 " --> pdb=" O ALADX 146 " (cutoff:3.500A) removed outlier: 6.330A pdb=" N ALADX 148 " --> pdb=" O ALADX 168 " (cutoff:3.500A) removed outlier: 7.358A pdb=" N ALADX 170 " --> pdb=" O ALADX 148 " (cutoff:3.500A) removed outlier: 5.972A pdb=" N ALADX 150 " --> pdb=" O ALADX 170 " (cutoff:3.500A) removed outlier: 8.003A pdb=" N ALADX 164 " --> pdb=" O ALADX 182 " (cutoff:3.500A) removed outlier: 5.784A pdb=" N ALADX 184 " --> pdb=" O ALADX 164 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ALADX 166 " --> pdb=" O ALADX 184 " (cutoff:3.500A) removed outlier: 6.987A pdb=" N ALADX 186 " --> pdb=" O ALADX 166 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N ALADX 168 " --> pdb=" O ALADX 186 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ALADX 188 " --> pdb=" O ALADX 168 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N ALADX 170 " --> pdb=" O ALADX 188 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'DX' and resid 65 through 68 removed outlier: 6.142A pdb=" N ALADX 119 " --> pdb=" O ALADX 140 " (cutoff:3.500A) removed outlier: 5.659A pdb=" N ALADX 139 " --> pdb=" O ALADX 159 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N ALADX 158 " --> pdb=" O ALADX 178 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'DY' and resid 2 through 4 Processing sheet with id=AG1, first strand: chain 'DY' and resid 34 through 36 removed outlier: 3.651A pdb=" N ALADY 40 " --> pdb=" O ALADY 36 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'DZ' and resid 8 through 10 removed outlier: 5.312A pdb=" N ALADZ 26 " --> pdb=" O ALADZ 17 " (cutoff:3.500A) removed outlier: 6.230A pdb=" N ALADZ 19 " --> pdb=" O ALADZ 24 " (cutoff:3.500A) removed outlier: 5.452A pdb=" N ALADZ 24 " --> pdb=" O ALADZ 19 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'DZ' and resid 58 through 59 removed outlier: 3.813A pdb=" N ALADZ 58 " --> pdb=" O ALADZ 66 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'Dd' and resid 105 through 109 removed outlier: 6.118A pdb=" N ARGDd 105 " --> pdb=" O VALDd 154 " (cutoff:3.500A) removed outlier: 7.567A pdb=" N LEUDd 156 " --> pdb=" O ARGDd 105 " (cutoff:3.500A) removed outlier: 6.713A pdb=" N ARGDd 107 " --> pdb=" O LEUDd 156 " (cutoff:3.500A) removed outlier: 7.836A pdb=" N TYRDd 158 " --> pdb=" O ARGDd 107 " (cutoff:3.500A) removed outlier: 6.827A pdb=" N LEUDd 109 " --> pdb=" O TYRDd 158 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'EC' and resid 105 through 106 Processing sheet with id=AG6, first strand: chain 'FC' and resid 225 through 231 removed outlier: 6.504A pdb=" N TYRFC 225 " --> pdb=" O THRFC 250 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'FC' and resid 225 through 231 removed outlier: 6.504A pdb=" N TYRFC 225 " --> pdb=" O THRFC 250 " (cutoff:3.500A) removed outlier: 6.550A pdb=" N ILEEC 125 " --> pdb=" O LEUEC 119 " (cutoff:3.500A) removed outlier: 6.558A pdb=" N LEUEC 119 " --> pdb=" O ILEEC 125 " (cutoff:3.500A) removed outlier: 6.523A pdb=" N ILEEC 127 " --> pdb=" O LEUEC 117 " (cutoff:3.500A) removed outlier: 6.351A pdb=" N LEUEC 117 " --> pdb=" O ILEEC 127 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N ASPEC 129 " --> pdb=" O ASNEC 115 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N ASNEC 115 " --> pdb=" O THRFH 330 " (cutoff:3.500A) removed outlier: 4.401A pdb=" N THRFH 330 " --> pdb=" O ASNEC 115 " (cutoff:3.500A) removed outlier: 5.908A pdb=" N LEUFH 326 " --> pdb=" O LEUEC 119 " (cutoff:3.500A) removed outlier: 6.489A pdb=" N GLUFH 339 " --> pdb=" O LEUFH 326 " (cutoff:3.500A) removed outlier: 4.506A pdb=" N SERFH 328 " --> pdb=" O ALAFH 337 " (cutoff:3.500A) removed outlier: 6.547A pdb=" N ALAFH 337 " --> pdb=" O SERFH 328 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N ALAFH 305 " --> pdb=" O LEUFH 296 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'ED' and resid 82 through 90 removed outlier: 5.925A pdb=" N VALED 85 " --> pdb=" O LYSED 124 " (cutoff:3.500A) removed outlier: 5.104A pdb=" N LYSED 124 " --> pdb=" O VALED 85 " (cutoff:3.500A) removed outlier: 7.357A pdb=" N TRPED 87 " --> pdb=" O SERED 122 " (cutoff:3.500A) removed outlier: 5.149A pdb=" N SERED 122 " --> pdb=" O TRPED 87 " (cutoff:3.500A) removed outlier: 7.132A pdb=" N GLYED 89 " --> pdb=" O SERED 120 " (cutoff:3.500A) removed outlier: 5.327A pdb=" N SERED 120 " --> pdb=" O GLYED 89 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'ED' and resid 105 through 109 Processing sheet with id=AH1, first strand: chain 'EK' and resid 66 through 70 removed outlier: 4.693A pdb=" N ARGEK 185 " --> pdb=" O ALAEK 113 " (cutoff:3.500A) removed outlier: 5.830A pdb=" N ALAEK 113 " --> pdb=" O ARGEK 185 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N VALEd 85 " --> pdb=" O LYSEd 124 " (cutoff:3.500A) removed outlier: 5.006A pdb=" N LYSEd 124 " --> pdb=" O VALEd 85 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'EX' and resid 17 through 20 removed outlier: 3.539A pdb=" N ALAEX 20 " --> pdb=" O ALAEX 38 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'EX' and resid 56 through 60 removed outlier: 6.883A pdb=" N ALAEX 56 " --> pdb=" O ALAEX 73 " (cutoff:3.500A) removed outlier: 5.219A pdb=" N ALAEX 75 " --> pdb=" O ALAEX 56 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALAEX 58 " --> pdb=" O ALAEX 75 " (cutoff:3.500A) removed outlier: 5.702A pdb=" N ALAEX 77 " --> pdb=" O ALAEX 58 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N ALAEX 60 " --> pdb=" O ALAEX 77 " (cutoff:3.500A) removed outlier: 5.923A pdb=" N ALAEX 91 " --> pdb=" O ALAEX 108 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ALAEX 110 " --> pdb=" O ALAEX 91 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ALAEX 95 " --> pdb=" O ALAEX 112 " (cutoff:3.500A) removed outlier: 5.659A pdb=" N ALAEX 109 " --> pdb=" O ALAEX 128 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ALAEX 130 " --> pdb=" O ALAEX 109 " (cutoff:3.500A) removed outlier: 8.521A pdb=" N ALAEX 144 " --> pdb=" O ALAEX 164 " (cutoff:3.500A) removed outlier: 9.872A pdb=" N ALAEX 166 " --> pdb=" O ALAEX 144 " (cutoff:3.500A) removed outlier: 5.802A pdb=" N ALAEX 146 " --> pdb=" O ALAEX 166 " (cutoff:3.500A) removed outlier: 7.541A pdb=" N ALAEX 168 " --> pdb=" O ALAEX 146 " (cutoff:3.500A) removed outlier: 6.330A pdb=" N ALAEX 148 " --> pdb=" O ALAEX 168 " (cutoff:3.500A) removed outlier: 7.358A pdb=" N ALAEX 170 " --> pdb=" O ALAEX 148 " (cutoff:3.500A) removed outlier: 5.972A pdb=" N ALAEX 150 " --> pdb=" O ALAEX 170 " (cutoff:3.500A) removed outlier: 8.004A pdb=" N ALAEX 164 " --> pdb=" O ALAEX 182 " (cutoff:3.500A) removed outlier: 5.784A pdb=" N ALAEX 184 " --> pdb=" O ALAEX 164 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ALAEX 166 " --> pdb=" O ALAEX 184 " (cutoff:3.500A) removed outlier: 6.987A pdb=" N ALAEX 186 " --> pdb=" O ALAEX 166 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N ALAEX 168 " --> pdb=" O ALAEX 186 " (cutoff:3.500A) removed outlier: 7.272A pdb=" N ALAEX 188 " --> pdb=" O ALAEX 168 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N ALAEX 170 " --> pdb=" O ALAEX 188 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'EX' and resid 65 through 68 removed outlier: 6.140A pdb=" N ALAEX 119 " --> pdb=" O ALAEX 140 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N ALAEX 139 " --> pdb=" O ALAEX 159 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N ALAEX 158 " --> pdb=" O ALAEX 178 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'EY' and resid 2 through 4 Processing sheet with id=AH6, first strand: chain 'EY' and resid 34 through 36 removed outlier: 3.651A pdb=" N ALAEY 40 " --> pdb=" O ALAEY 36 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'EZ' and resid 8 through 10 removed outlier: 5.312A pdb=" N ALAEZ 26 " --> pdb=" O ALAEZ 17 " (cutoff:3.500A) removed outlier: 6.230A pdb=" N ALAEZ 19 " --> pdb=" O ALAEZ 24 " (cutoff:3.500A) removed outlier: 5.452A pdb=" N ALAEZ 24 " --> pdb=" O ALAEZ 19 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'EZ' and resid 58 through 59 removed outlier: 3.813A pdb=" N ALAEZ 58 " --> pdb=" O ALAEZ 66 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'Ed' and resid 105 through 109 Processing sheet with id=AI1, first strand: chain 'FC' and resid 105 through 106 Processing sheet with id=AI2, first strand: chain 'GC' and resid 225 through 231 removed outlier: 6.504A pdb=" N TYRGC 225 " --> pdb=" O THRGC 250 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'GC' and resid 225 through 231 removed outlier: 6.504A pdb=" N TYRGC 225 " --> pdb=" O THRGC 250 " (cutoff:3.500A) removed outlier: 6.550A pdb=" N ILEFC 125 " --> pdb=" O LEUFC 119 " (cutoff:3.500A) removed outlier: 6.558A pdb=" N LEUFC 119 " --> pdb=" O ILEFC 125 " (cutoff:3.500A) removed outlier: 6.523A pdb=" N ILEFC 127 " --> pdb=" O LEUFC 117 " (cutoff:3.500A) removed outlier: 6.351A pdb=" N LEUFC 117 " --> pdb=" O ILEFC 127 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N ASPFC 129 " --> pdb=" O ASNFC 115 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N ASNFC 115 " --> pdb=" O THRGH 330 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N THRGH 330 " --> pdb=" O ASNFC 115 " (cutoff:3.500A) removed outlier: 5.919A pdb=" N LEUGH 326 " --> pdb=" O LEUFC 119 " (cutoff:3.500A) removed outlier: 6.490A pdb=" N GLUGH 339 " --> pdb=" O LEUGH 326 " (cutoff:3.500A) removed outlier: 4.505A pdb=" N SERGH 328 " --> pdb=" O ALAGH 337 " (cutoff:3.500A) removed outlier: 6.548A pdb=" N ALAGH 337 " --> pdb=" O SERGH 328 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N ALAGH 305 " --> pdb=" O LEUGH 296 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'FD' and resid 82 through 90 removed outlier: 5.914A pdb=" N VALFD 85 " --> pdb=" O LYSFD 124 " (cutoff:3.500A) removed outlier: 5.144A pdb=" N LYSFD 124 " --> pdb=" O VALFD 85 " (cutoff:3.500A) removed outlier: 7.452A pdb=" N TRPFD 87 " --> pdb=" O SERFD 122 " (cutoff:3.500A) removed outlier: 5.239A pdb=" N SERFD 122 " --> pdb=" O TRPFD 87 " (cutoff:3.500A) removed outlier: 7.297A pdb=" N GLYFD 89 " --> pdb=" O SERFD 120 " (cutoff:3.500A) removed outlier: 5.246A pdb=" N SERFD 120 " --> pdb=" O GLYFD 89 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'FD' and resid 105 through 109 Processing sheet with id=AI6, first strand: chain 'FK' and resid 66 through 70 removed outlier: 4.693A pdb=" N ARGFK 185 " --> pdb=" O ALAFK 113 " (cutoff:3.500A) removed outlier: 5.831A pdb=" N ALAFK 113 " --> pdb=" O ARGFK 185 " (cutoff:3.500A) removed outlier: 6.636A pdb=" N VALFd 85 " --> pdb=" O LYSFd 124 " (cutoff:3.500A) removed outlier: 4.960A pdb=" N LYSFd 124 " --> pdb=" O VALFd 85 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'FX' and resid 17 through 20 removed outlier: 3.539A pdb=" N ALAFX 20 " --> pdb=" O ALAFX 38 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'FX' and resid 56 through 60 removed outlier: 6.883A pdb=" N ALAFX 56 " --> pdb=" O ALAFX 73 " (cutoff:3.500A) removed outlier: 5.219A pdb=" N ALAFX 75 " --> pdb=" O ALAFX 56 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALAFX 58 " --> pdb=" O ALAFX 75 " (cutoff:3.500A) removed outlier: 5.702A pdb=" N ALAFX 77 " --> pdb=" O ALAFX 58 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N ALAFX 60 " --> pdb=" O ALAFX 77 " (cutoff:3.500A) removed outlier: 5.923A pdb=" N ALAFX 91 " --> pdb=" O ALAFX 108 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ALAFX 110 " --> pdb=" O ALAFX 91 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ALAFX 95 " --> pdb=" O ALAFX 112 " (cutoff:3.500A) removed outlier: 5.659A pdb=" N ALAFX 109 " --> pdb=" O ALAFX 128 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ALAFX 130 " --> pdb=" O ALAFX 109 " (cutoff:3.500A) removed outlier: 8.521A pdb=" N ALAFX 144 " --> pdb=" O ALAFX 164 " (cutoff:3.500A) removed outlier: 9.872A pdb=" N ALAFX 166 " --> pdb=" O ALAFX 144 " (cutoff:3.500A) removed outlier: 5.802A pdb=" N ALAFX 146 " --> pdb=" O ALAFX 166 " (cutoff:3.500A) removed outlier: 7.540A pdb=" N ALAFX 168 " --> pdb=" O ALAFX 146 " (cutoff:3.500A) removed outlier: 6.330A pdb=" N ALAFX 148 " --> pdb=" O ALAFX 168 " (cutoff:3.500A) removed outlier: 7.358A pdb=" N ALAFX 170 " --> pdb=" O ALAFX 148 " (cutoff:3.500A) removed outlier: 5.972A pdb=" N ALAFX 150 " --> pdb=" O ALAFX 170 " (cutoff:3.500A) removed outlier: 8.003A pdb=" N ALAFX 164 " --> pdb=" O ALAFX 182 " (cutoff:3.500A) removed outlier: 5.783A pdb=" N ALAFX 184 " --> pdb=" O ALAFX 164 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ALAFX 166 " --> pdb=" O ALAFX 184 " (cutoff:3.500A) removed outlier: 6.986A pdb=" N ALAFX 186 " --> pdb=" O ALAFX 166 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N ALAFX 168 " --> pdb=" O ALAFX 186 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ALAFX 188 " --> pdb=" O ALAFX 168 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N ALAFX 170 " --> pdb=" O ALAFX 188 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'FX' and resid 65 through 68 removed outlier: 6.141A pdb=" N ALAFX 119 " --> pdb=" O ALAFX 140 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N ALAFX 139 " --> pdb=" O ALAFX 159 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N ALAFX 158 " --> pdb=" O ALAFX 178 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'FY' and resid 2 through 4 Processing sheet with id=AJ2, first strand: chain 'FY' and resid 34 through 36 removed outlier: 3.651A pdb=" N ALAFY 40 " --> pdb=" O ALAFY 36 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'FZ' and resid 8 through 10 removed outlier: 5.311A pdb=" N ALAFZ 26 " --> pdb=" O ALAFZ 17 " (cutoff:3.500A) removed outlier: 6.229A pdb=" N ALAFZ 19 " --> pdb=" O ALAFZ 24 " (cutoff:3.500A) removed outlier: 5.451A pdb=" N ALAFZ 24 " --> pdb=" O ALAFZ 19 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'FZ' and resid 58 through 59 removed outlier: 3.814A pdb=" N ALAFZ 58 " --> pdb=" O ALAFZ 66 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'Fd' and resid 105 through 109 removed outlier: 6.229A pdb=" N ARGFd 105 " --> pdb=" O VALFd 154 " (cutoff:3.500A) removed outlier: 7.646A pdb=" N LEUFd 156 " --> pdb=" O ARGFd 105 " (cutoff:3.500A) removed outlier: 6.591A pdb=" N ARGFd 107 " --> pdb=" O LEUFd 156 " (cutoff:3.500A) removed outlier: 8.000A pdb=" N TYRFd 158 " --> pdb=" O ARGFd 107 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N LEUFd 109 " --> pdb=" O TYRFd 158 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'GC' and resid 105 through 106 Processing sheet with id=AJ7, first strand: chain 'HC' and resid 225 through 231 removed outlier: 6.504A pdb=" N TYRHC 225 " --> pdb=" O THRHC 250 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'HC' and resid 225 through 231 removed outlier: 6.504A pdb=" N TYRHC 225 " --> pdb=" O THRHC 250 " (cutoff:3.500A) removed outlier: 6.550A pdb=" N ILEGC 125 " --> pdb=" O LEUGC 119 " (cutoff:3.500A) removed outlier: 6.558A pdb=" N LEUGC 119 " --> pdb=" O ILEGC 125 " (cutoff:3.500A) removed outlier: 6.523A pdb=" N ILEGC 127 " --> pdb=" O LEUGC 117 " (cutoff:3.500A) removed outlier: 6.351A pdb=" N LEUGC 117 " --> pdb=" O ILEGC 127 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N ASPGC 129 " --> pdb=" O ASNGC 115 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N ASNGC 115 " --> pdb=" O THRHH 330 " (cutoff:3.500A) removed outlier: 4.416A pdb=" N THRHH 330 " --> pdb=" O ASNGC 115 " (cutoff:3.500A) removed outlier: 5.921A pdb=" N LEUHH 326 " --> pdb=" O LEUGC 119 " (cutoff:3.500A) removed outlier: 6.490A pdb=" N GLUHH 339 " --> pdb=" O LEUHH 326 " (cutoff:3.500A) removed outlier: 4.505A pdb=" N SERHH 328 " --> pdb=" O ALAHH 337 " (cutoff:3.500A) removed outlier: 6.547A pdb=" N ALAHH 337 " --> pdb=" O SERHH 328 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N ALAHH 305 " --> pdb=" O LEUHH 296 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 'GD' and resid 82 through 90 removed outlier: 5.746A pdb=" N VALGD 85 " --> pdb=" O LYSGD 124 " (cutoff:3.500A) removed outlier: 5.219A pdb=" N LYSGD 124 " --> pdb=" O VALGD 85 " (cutoff:3.500A) removed outlier: 7.505A pdb=" N TRPGD 87 " --> pdb=" O SERGD 122 " (cutoff:3.500A) removed outlier: 5.421A pdb=" N SERGD 122 " --> pdb=" O TRPGD 87 " (cutoff:3.500A) removed outlier: 7.167A pdb=" N GLYGD 89 " --> pdb=" O SERGD 120 " (cutoff:3.500A) removed outlier: 5.149A pdb=" N SERGD 120 " --> pdb=" O GLYGD 89 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'GD' and resid 105 through 109 Processing sheet with id=AK2, first strand: chain 'GK' and resid 66 through 70 removed outlier: 4.693A pdb=" N ARGGK 185 " --> pdb=" O ALAGK 113 " (cutoff:3.500A) removed outlier: 5.831A pdb=" N ALAGK 113 " --> pdb=" O ARGGK 185 " (cutoff:3.500A) Processing sheet with id=AK3, first strand: chain 'GX' and resid 17 through 20 removed outlier: 3.539A pdb=" N ALAGX 20 " --> pdb=" O ALAGX 38 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'GX' and resid 56 through 60 removed outlier: 6.883A pdb=" N ALAGX 56 " --> pdb=" O ALAGX 73 " (cutoff:3.500A) removed outlier: 5.219A pdb=" N ALAGX 75 " --> pdb=" O ALAGX 56 " (cutoff:3.500A) removed outlier: 6.685A pdb=" N ALAGX 58 " --> pdb=" O ALAGX 75 " (cutoff:3.500A) removed outlier: 5.701A pdb=" N ALAGX 77 " --> pdb=" O ALAGX 58 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N ALAGX 60 " --> pdb=" O ALAGX 77 " (cutoff:3.500A) removed outlier: 5.923A pdb=" N ALAGX 91 " --> pdb=" O ALAGX 108 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ALAGX 110 " --> pdb=" O ALAGX 91 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ALAGX 95 " --> pdb=" O ALAGX 112 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N ALAGX 109 " --> pdb=" O ALAGX 128 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ALAGX 130 " --> pdb=" O ALAGX 109 " (cutoff:3.500A) removed outlier: 8.521A pdb=" N ALAGX 144 " --> pdb=" O ALAGX 164 " (cutoff:3.500A) removed outlier: 9.872A pdb=" N ALAGX 166 " --> pdb=" O ALAGX 144 " (cutoff:3.500A) removed outlier: 5.802A pdb=" N ALAGX 146 " --> pdb=" O ALAGX 166 " (cutoff:3.500A) removed outlier: 7.540A pdb=" N ALAGX 168 " --> pdb=" O ALAGX 146 " (cutoff:3.500A) removed outlier: 6.330A pdb=" N ALAGX 148 " --> pdb=" O ALAGX 168 " (cutoff:3.500A) removed outlier: 7.358A pdb=" N ALAGX 170 " --> pdb=" O ALAGX 148 " (cutoff:3.500A) removed outlier: 5.972A pdb=" N ALAGX 150 " --> pdb=" O ALAGX 170 " (cutoff:3.500A) removed outlier: 8.003A pdb=" N ALAGX 164 " --> pdb=" O ALAGX 182 " (cutoff:3.500A) removed outlier: 5.783A pdb=" N ALAGX 184 " --> pdb=" O ALAGX 164 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ALAGX 166 " --> pdb=" O ALAGX 184 " (cutoff:3.500A) removed outlier: 6.987A pdb=" N ALAGX 186 " --> pdb=" O ALAGX 166 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N ALAGX 168 " --> pdb=" O ALAGX 186 " (cutoff:3.500A) removed outlier: 7.272A pdb=" N ALAGX 188 " --> pdb=" O ALAGX 168 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N ALAGX 170 " --> pdb=" O ALAGX 188 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'GX' and resid 65 through 68 removed outlier: 6.141A pdb=" N ALAGX 119 " --> pdb=" O ALAGX 140 " (cutoff:3.500A) removed outlier: 5.659A pdb=" N ALAGX 139 " --> pdb=" O ALAGX 159 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N ALAGX 158 " --> pdb=" O ALAGX 178 " (cutoff:3.500A) Processing sheet with id=AK6, first strand: chain 'GY' and resid 2 through 4 Processing sheet with id=AK7, first strand: chain 'GY' and resid 34 through 36 removed outlier: 3.652A pdb=" N ALAGY 40 " --> pdb=" O ALAGY 36 " (cutoff:3.500A) Processing sheet with id=AK8, first strand: chain 'GZ' and resid 8 through 10 removed outlier: 5.312A pdb=" N ALAGZ 26 " --> pdb=" O ALAGZ 17 " (cutoff:3.500A) removed outlier: 6.229A pdb=" N ALAGZ 19 " --> pdb=" O ALAGZ 24 " (cutoff:3.500A) removed outlier: 5.451A pdb=" N ALAGZ 24 " --> pdb=" O ALAGZ 19 " (cutoff:3.500A) Processing sheet with id=AK9, first strand: chain 'GZ' and resid 58 through 59 removed outlier: 3.815A pdb=" N ALAGZ 58 " --> pdb=" O ALAGZ 66 " (cutoff:3.500A) Processing sheet with id=AL1, first strand: chain 'Gd' and resid 105 through 109 removed outlier: 6.248A pdb=" N ARGGd 105 " --> pdb=" O VALGd 154 " (cutoff:3.500A) removed outlier: 7.751A pdb=" N LEUGd 156 " --> pdb=" O ARGGd 105 " (cutoff:3.500A) removed outlier: 6.623A pdb=" N ARGGd 107 " --> pdb=" O LEUGd 156 " (cutoff:3.500A) removed outlier: 7.819A pdb=" N TYRGd 158 " --> pdb=" O ARGGd 107 " (cutoff:3.500A) removed outlier: 6.863A pdb=" N LEUGd 109 " --> pdb=" O TYRGd 158 " (cutoff:3.500A) Processing sheet with id=AL2, first strand: chain 'HC' and resid 105 through 106 Processing sheet with id=AL3, first strand: chain 'IC' and resid 225 through 231 removed outlier: 6.504A pdb=" N TYRIC 225 " --> pdb=" O THRIC 250 " (cutoff:3.500A) Processing sheet with id=AL4, first strand: chain 'IC' and resid 225 through 231 removed outlier: 6.504A pdb=" N TYRIC 225 " --> pdb=" O THRIC 250 " (cutoff:3.500A) removed outlier: 6.551A pdb=" N ILEHC 125 " --> pdb=" O LEUHC 119 " (cutoff:3.500A) removed outlier: 6.558A pdb=" N LEUHC 119 " --> pdb=" O ILEHC 125 " (cutoff:3.500A) removed outlier: 6.524A pdb=" N ILEHC 127 " --> pdb=" O LEUHC 117 " (cutoff:3.500A) removed outlier: 6.351A pdb=" N LEUHC 117 " --> pdb=" O ILEHC 127 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N ASPHC 129 " --> pdb=" O ASNHC 115 " (cutoff:3.500A) removed outlier: 4.582A pdb=" N ASNHC 115 " --> pdb=" O THRIH 330 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N THRIH 330 " --> pdb=" O ASNHC 115 " (cutoff:3.500A) removed outlier: 5.927A pdb=" N LEUIH 326 " --> pdb=" O LEUHC 119 " (cutoff:3.500A) removed outlier: 6.489A pdb=" N GLUIH 339 " --> pdb=" O LEUIH 326 " (cutoff:3.500A) removed outlier: 4.506A pdb=" N SERIH 328 " --> pdb=" O ALAIH 337 " (cutoff:3.500A) removed outlier: 6.547A pdb=" N ALAIH 337 " --> pdb=" O SERIH 328 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N ALAIH 305 " --> pdb=" O LEUIH 296 " (cutoff:3.500A) Processing sheet with id=AL5, first strand: chain 'HD' and resid 82 through 90 removed outlier: 5.746A pdb=" N VALHD 85 " --> pdb=" O LYSHD 124 " (cutoff:3.500A) removed outlier: 5.167A pdb=" N LYSHD 124 " --> pdb=" O VALHD 85 " (cutoff:3.500A) removed outlier: 7.459A pdb=" N TRPHD 87 " --> pdb=" O SERHD 122 " (cutoff:3.500A) removed outlier: 5.263A pdb=" N SERHD 122 " --> pdb=" O TRPHD 87 " (cutoff:3.500A) removed outlier: 7.301A pdb=" N GLYHD 89 " --> pdb=" O SERHD 120 " (cutoff:3.500A) removed outlier: 5.086A pdb=" N SERHD 120 " --> pdb=" O GLYHD 89 " (cutoff:3.500A) Processing sheet with id=AL6, first strand: chain 'HD' and resid 105 through 109 Processing sheet with id=AL7, first strand: chain 'HK' and resid 66 through 70 removed outlier: 4.692A pdb=" N ARGHK 185 " --> pdb=" O ALAHK 113 " (cutoff:3.500A) removed outlier: 5.830A pdb=" N ALAHK 113 " --> pdb=" O ARGHK 185 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N VALHd 85 " --> pdb=" O LYSHd 124 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N LYSHd 124 " --> pdb=" O VALHd 85 " (cutoff:3.500A) Processing sheet with id=AL8, first strand: chain 'HX' and resid 17 through 20 removed outlier: 3.540A pdb=" N ALAHX 20 " --> pdb=" O ALAHX 38 " (cutoff:3.500A) Processing sheet with id=AL9, first strand: chain 'HX' and resid 56 through 60 removed outlier: 6.883A pdb=" N ALAHX 56 " --> pdb=" O ALAHX 73 " (cutoff:3.500A) removed outlier: 5.220A pdb=" N ALAHX 75 " --> pdb=" O ALAHX 56 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALAHX 58 " --> pdb=" O ALAHX 75 " (cutoff:3.500A) removed outlier: 5.702A pdb=" N ALAHX 77 " --> pdb=" O ALAHX 58 " (cutoff:3.500A) removed outlier: 6.508A pdb=" N ALAHX 60 " --> pdb=" O ALAHX 77 " (cutoff:3.500A) removed outlier: 5.923A pdb=" N ALAHX 91 " --> pdb=" O ALAHX 108 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ALAHX 110 " --> pdb=" O ALAHX 91 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ALAHX 95 " --> pdb=" O ALAHX 112 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N ALAHX 109 " --> pdb=" O ALAHX 128 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ALAHX 130 " --> pdb=" O ALAHX 109 " (cutoff:3.500A) removed outlier: 8.521A pdb=" N ALAHX 144 " --> pdb=" O ALAHX 164 " (cutoff:3.500A) removed outlier: 9.872A pdb=" N ALAHX 166 " --> pdb=" O ALAHX 144 " (cutoff:3.500A) removed outlier: 5.802A pdb=" N ALAHX 146 " --> pdb=" O ALAHX 166 " (cutoff:3.500A) removed outlier: 7.541A pdb=" N ALAHX 168 " --> pdb=" O ALAHX 146 " (cutoff:3.500A) removed outlier: 6.330A pdb=" N ALAHX 148 " --> pdb=" O ALAHX 168 " (cutoff:3.500A) removed outlier: 7.358A pdb=" N ALAHX 170 " --> pdb=" O ALAHX 148 " (cutoff:3.500A) removed outlier: 5.972A pdb=" N ALAHX 150 " --> pdb=" O ALAHX 170 " (cutoff:3.500A) removed outlier: 8.003A pdb=" N ALAHX 164 " --> pdb=" O ALAHX 182 " (cutoff:3.500A) removed outlier: 5.783A pdb=" N ALAHX 184 " --> pdb=" O ALAHX 164 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ALAHX 166 " --> pdb=" O ALAHX 184 " (cutoff:3.500A) removed outlier: 6.986A pdb=" N ALAHX 186 " --> pdb=" O ALAHX 166 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N ALAHX 168 " --> pdb=" O ALAHX 186 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ALAHX 188 " --> pdb=" O ALAHX 168 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N ALAHX 170 " --> pdb=" O ALAHX 188 " (cutoff:3.500A) Processing sheet with id=AM1, first strand: chain 'HX' and resid 65 through 68 removed outlier: 6.141A pdb=" N ALAHX 119 " --> pdb=" O ALAHX 140 " (cutoff:3.500A) removed outlier: 5.659A pdb=" N ALAHX 139 " --> pdb=" O ALAHX 159 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N ALAHX 158 " --> pdb=" O ALAHX 178 " (cutoff:3.500A) Processing sheet with id=AM2, first strand: chain 'HY' and resid 2 through 4 Processing sheet with id=AM3, first strand: chain 'HY' and resid 34 through 36 removed outlier: 3.651A pdb=" N ALAHY 40 " --> pdb=" O ALAHY 36 " (cutoff:3.500A) Processing sheet with id=AM4, first strand: chain 'HZ' and resid 8 through 10 removed outlier: 5.312A pdb=" N ALAHZ 26 " --> pdb=" O ALAHZ 17 " (cutoff:3.500A) removed outlier: 6.229A pdb=" N ALAHZ 19 " --> pdb=" O ALAHZ 24 " (cutoff:3.500A) removed outlier: 5.452A pdb=" N ALAHZ 24 " --> pdb=" O ALAHZ 19 " (cutoff:3.500A) Processing sheet with id=AM5, first strand: chain 'HZ' and resid 58 through 59 removed outlier: 3.814A pdb=" N ALAHZ 58 " --> pdb=" O ALAHZ 66 " (cutoff:3.500A) Processing sheet with id=AM6, first strand: chain 'Hd' and resid 105 through 109 Processing sheet with id=AM7, first strand: chain 'IC' and resid 105 through 106 Processing sheet with id=AM8, first strand: chain 'JC' and resid 225 through 231 removed outlier: 6.504A pdb=" N TYRJC 225 " --> pdb=" O THRJC 250 " (cutoff:3.500A) Processing sheet with id=AM9, first strand: chain 'JC' and resid 225 through 231 removed outlier: 6.504A pdb=" N TYRJC 225 " --> pdb=" O THRJC 250 " (cutoff:3.500A) removed outlier: 6.550A pdb=" N ILEIC 125 " --> pdb=" O LEUIC 119 " (cutoff:3.500A) removed outlier: 6.557A pdb=" N LEUIC 119 " --> pdb=" O ILEIC 125 " (cutoff:3.500A) removed outlier: 6.523A pdb=" N ILEIC 127 " --> pdb=" O LEUIC 117 " (cutoff:3.500A) removed outlier: 6.351A pdb=" N LEUIC 117 " --> pdb=" O ILEIC 127 " (cutoff:3.500A) removed outlier: 6.470A pdb=" N ASPIC 129 " --> pdb=" O ASNIC 115 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N ASNIC 115 " --> pdb=" O THRJH 330 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N THRJH 330 " --> pdb=" O ASNIC 115 " (cutoff:3.500A) removed outlier: 5.908A pdb=" N LEUJH 326 " --> pdb=" O LEUIC 119 " (cutoff:3.500A) removed outlier: 6.490A pdb=" N GLUJH 339 " --> pdb=" O LEUJH 326 " (cutoff:3.500A) removed outlier: 4.506A pdb=" N SERJH 328 " --> pdb=" O ALAJH 337 " (cutoff:3.500A) removed outlier: 6.547A pdb=" N ALAJH 337 " --> pdb=" O SERJH 328 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N ALAJH 305 " --> pdb=" O LEUJH 296 " (cutoff:3.500A) Processing sheet with id=AN1, first strand: chain 'ID' and resid 82 through 90 removed outlier: 5.850A pdb=" N ALAID 83 " --> pdb=" O ASPID 125 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ASPID 125 " --> pdb=" O ALAID 83 " (cutoff:3.500A) Processing sheet with id=AN2, first strand: chain 'ID' and resid 105 through 109 Processing sheet with id=AN3, first strand: chain 'IK' and resid 66 through 70 removed outlier: 4.693A pdb=" N ARGIK 185 " --> pdb=" O ALAIK 113 " (cutoff:3.500A) removed outlier: 5.830A pdb=" N ALAIK 113 " --> pdb=" O ARGIK 185 " (cutoff:3.500A) removed outlier: 6.749A pdb=" N VALId 85 " --> pdb=" O LYSId 124 " (cutoff:3.500A) removed outlier: 4.966A pdb=" N LYSId 124 " --> pdb=" O VALId 85 " (cutoff:3.500A) Processing sheet with id=AN4, first strand: chain 'IX' and resid 17 through 20 removed outlier: 3.539A pdb=" N ALAIX 20 " --> pdb=" O ALAIX 38 " (cutoff:3.500A) Processing sheet with id=AN5, first strand: chain 'IX' and resid 56 through 60 removed outlier: 6.883A pdb=" N ALAIX 56 " --> pdb=" O ALAIX 73 " (cutoff:3.500A) removed outlier: 5.219A pdb=" N ALAIX 75 " --> pdb=" O ALAIX 56 " (cutoff:3.500A) removed outlier: 6.685A pdb=" N ALAIX 58 " --> pdb=" O ALAIX 75 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N ALAIX 77 " --> pdb=" O ALAIX 58 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N ALAIX 60 " --> pdb=" O ALAIX 77 " (cutoff:3.500A) removed outlier: 5.923A pdb=" N ALAIX 91 " --> pdb=" O ALAIX 108 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ALAIX 110 " --> pdb=" O ALAIX 91 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ALAIX 95 " --> pdb=" O ALAIX 112 " (cutoff:3.500A) removed outlier: 5.659A pdb=" N ALAIX 109 " --> pdb=" O ALAIX 128 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ALAIX 130 " --> pdb=" O ALAIX 109 " (cutoff:3.500A) removed outlier: 8.521A pdb=" N ALAIX 144 " --> pdb=" O ALAIX 164 " (cutoff:3.500A) removed outlier: 9.873A pdb=" N ALAIX 166 " --> pdb=" O ALAIX 144 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N ALAIX 146 " --> pdb=" O ALAIX 166 " (cutoff:3.500A) removed outlier: 7.540A pdb=" N ALAIX 168 " --> pdb=" O ALAIX 146 " (cutoff:3.500A) removed outlier: 6.331A pdb=" N ALAIX 148 " --> pdb=" O ALAIX 168 " (cutoff:3.500A) removed outlier: 7.358A pdb=" N ALAIX 170 " --> pdb=" O ALAIX 148 " (cutoff:3.500A) removed outlier: 5.973A pdb=" N ALAIX 150 " --> pdb=" O ALAIX 170 " (cutoff:3.500A) removed outlier: 8.003A pdb=" N ALAIX 164 " --> pdb=" O ALAIX 182 " (cutoff:3.500A) removed outlier: 5.784A pdb=" N ALAIX 184 " --> pdb=" O ALAIX 164 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ALAIX 166 " --> pdb=" O ALAIX 184 " (cutoff:3.500A) removed outlier: 6.986A pdb=" N ALAIX 186 " --> pdb=" O ALAIX 166 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N ALAIX 168 " --> pdb=" O ALAIX 186 " (cutoff:3.500A) removed outlier: 7.272A pdb=" N ALAIX 188 " --> pdb=" O ALAIX 168 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N ALAIX 170 " --> pdb=" O ALAIX 188 " (cutoff:3.500A) Processing sheet with id=AN6, first strand: chain 'IX' and resid 65 through 68 removed outlier: 6.141A pdb=" N ALAIX 119 " --> pdb=" O ALAIX 140 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N ALAIX 139 " --> pdb=" O ALAIX 159 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N ALAIX 158 " --> pdb=" O ALAIX 178 " (cutoff:3.500A) Processing sheet with id=AN7, first strand: chain 'IY' and resid 2 through 4 Processing sheet with id=AN8, first strand: chain 'IY' and resid 34 through 36 removed outlier: 3.651A pdb=" N ALAIY 40 " --> pdb=" O ALAIY 36 " (cutoff:3.500A) Processing sheet with id=AN9, first strand: chain 'IZ' and resid 8 through 10 removed outlier: 5.313A pdb=" N ALAIZ 26 " --> pdb=" O ALAIZ 17 " (cutoff:3.500A) removed outlier: 6.229A pdb=" N ALAIZ 19 " --> pdb=" O ALAIZ 24 " (cutoff:3.500A) removed outlier: 5.452A pdb=" N ALAIZ 24 " --> pdb=" O ALAIZ 19 " (cutoff:3.500A) Processing sheet with id=AO1, first strand: chain 'IZ' and resid 58 through 59 removed outlier: 3.814A pdb=" N ALAIZ 58 " --> pdb=" O ALAIZ 66 " (cutoff:3.500A) Processing sheet with id=AO2, first strand: chain 'Id' and resid 105 through 109 removed outlier: 6.313A pdb=" N ARGId 105 " --> pdb=" O VALId 154 " (cutoff:3.500A) removed outlier: 7.781A pdb=" N LEUId 156 " --> pdb=" O ARGId 105 " (cutoff:3.500A) removed outlier: 6.775A pdb=" N ARGId 107 " --> pdb=" O LEUId 156 " (cutoff:3.500A) removed outlier: 7.963A pdb=" N TYRId 158 " --> pdb=" O ARGId 107 " (cutoff:3.500A) removed outlier: 7.059A pdb=" N LEUId 109 " --> pdb=" O TYRId 158 " (cutoff:3.500A) Processing sheet with id=AO3, first strand: chain 'JC' and resid 105 through 106 Processing sheet with id=AO4, first strand: chain 'KC' and resid 225 through 231 removed outlier: 6.504A pdb=" N TYRKC 225 " --> pdb=" O THRKC 250 " (cutoff:3.500A) Processing sheet with id=AO5, first strand: chain 'KC' and resid 225 through 231 removed outlier: 6.504A pdb=" N TYRKC 225 " --> pdb=" O THRKC 250 " (cutoff:3.500A) removed outlier: 6.550A pdb=" N ILEJC 125 " --> pdb=" O LEUJC 119 " (cutoff:3.500A) removed outlier: 6.558A pdb=" N LEUJC 119 " --> pdb=" O ILEJC 125 " (cutoff:3.500A) removed outlier: 6.523A pdb=" N ILEJC 127 " --> pdb=" O LEUJC 117 " (cutoff:3.500A) removed outlier: 6.350A pdb=" N LEUJC 117 " --> pdb=" O ILEJC 127 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N ASPJC 129 " --> pdb=" O ASNJC 115 " (cutoff:3.500A) removed outlier: 4.584A pdb=" N ASNJC 115 " --> pdb=" O THRKH 330 " (cutoff:3.500A) removed outlier: 4.429A pdb=" N THRKH 330 " --> pdb=" O ASNJC 115 " (cutoff:3.500A) removed outlier: 5.926A pdb=" N LEUKH 326 " --> pdb=" O LEUJC 119 " (cutoff:3.500A) removed outlier: 6.489A pdb=" N GLUKH 339 " --> pdb=" O LEUKH 326 " (cutoff:3.500A) removed outlier: 4.504A pdb=" N SERKH 328 " --> pdb=" O ALAKH 337 " (cutoff:3.500A) removed outlier: 6.548A pdb=" N ALAKH 337 " --> pdb=" O SERKH 328 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N ALAKH 305 " --> pdb=" O LEUKH 296 " (cutoff:3.500A) Processing sheet with id=AO6, first strand: chain 'JD' and resid 82 through 90 removed outlier: 5.872A pdb=" N VALJD 85 " --> pdb=" O LYSJD 124 " (cutoff:3.500A) removed outlier: 5.034A pdb=" N LYSJD 124 " --> pdb=" O VALJD 85 " (cutoff:3.500A) removed outlier: 7.572A pdb=" N TRPJD 87 " --> pdb=" O SERJD 122 " (cutoff:3.500A) removed outlier: 5.253A pdb=" N SERJD 122 " --> pdb=" O TRPJD 87 " (cutoff:3.500A) removed outlier: 7.499A pdb=" N GLYJD 89 " --> pdb=" O SERJD 120 " (cutoff:3.500A) removed outlier: 5.369A pdb=" N SERJD 120 " --> pdb=" O GLYJD 89 " (cutoff:3.500A) Processing sheet with id=AO7, first strand: chain 'JD' and resid 105 through 109 Processing sheet with id=AO8, first strand: chain 'JK' and resid 66 through 70 removed outlier: 4.693A pdb=" N ARGJK 185 " --> pdb=" O ALAJK 113 " (cutoff:3.500A) removed outlier: 5.830A pdb=" N ALAJK 113 " --> pdb=" O ARGJK 185 " (cutoff:3.500A) removed outlier: 6.756A pdb=" N VALJd 85 " --> pdb=" O LYSJd 124 " (cutoff:3.500A) removed outlier: 5.046A pdb=" N LYSJd 124 " --> pdb=" O VALJd 85 " (cutoff:3.500A) removed outlier: 7.469A pdb=" N TRPJd 87 " --> pdb=" O SERJd 122 " (cutoff:3.500A) removed outlier: 5.096A pdb=" N SERJd 122 " --> pdb=" O TRPJd 87 " (cutoff:3.500A) Processing sheet with id=AO9, first strand: chain 'JX' and resid 17 through 20 removed outlier: 3.540A pdb=" N ALAJX 20 " --> pdb=" O ALAJX 38 " (cutoff:3.500A) Processing sheet with id=AP1, first strand: chain 'JX' and resid 56 through 60 removed outlier: 6.882A pdb=" N ALAJX 56 " --> pdb=" O ALAJX 73 " (cutoff:3.500A) removed outlier: 5.219A pdb=" N ALAJX 75 " --> pdb=" O ALAJX 56 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALAJX 58 " --> pdb=" O ALAJX 75 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N ALAJX 77 " --> pdb=" O ALAJX 58 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N ALAJX 60 " --> pdb=" O ALAJX 77 " (cutoff:3.500A) removed outlier: 5.923A pdb=" N ALAJX 91 " --> pdb=" O ALAJX 108 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ALAJX 110 " --> pdb=" O ALAJX 91 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ALAJX 95 " --> pdb=" O ALAJX 112 " (cutoff:3.500A) removed outlier: 5.659A pdb=" N ALAJX 109 " --> pdb=" O ALAJX 128 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ALAJX 130 " --> pdb=" O ALAJX 109 " (cutoff:3.500A) removed outlier: 8.521A pdb=" N ALAJX 144 " --> pdb=" O ALAJX 164 " (cutoff:3.500A) removed outlier: 9.872A pdb=" N ALAJX 166 " --> pdb=" O ALAJX 144 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N ALAJX 146 " --> pdb=" O ALAJX 166 " (cutoff:3.500A) removed outlier: 7.540A pdb=" N ALAJX 168 " --> pdb=" O ALAJX 146 " (cutoff:3.500A) removed outlier: 6.330A pdb=" N ALAJX 148 " --> pdb=" O ALAJX 168 " (cutoff:3.500A) removed outlier: 7.359A pdb=" N ALAJX 170 " --> pdb=" O ALAJX 148 " (cutoff:3.500A) removed outlier: 5.972A pdb=" N ALAJX 150 " --> pdb=" O ALAJX 170 " (cutoff:3.500A) removed outlier: 8.004A pdb=" N ALAJX 164 " --> pdb=" O ALAJX 182 " (cutoff:3.500A) removed outlier: 5.783A pdb=" N ALAJX 184 " --> pdb=" O ALAJX 164 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ALAJX 166 " --> pdb=" O ALAJX 184 " (cutoff:3.500A) removed outlier: 6.986A pdb=" N ALAJX 186 " --> pdb=" O ALAJX 166 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N ALAJX 168 " --> pdb=" O ALAJX 186 " (cutoff:3.500A) removed outlier: 7.272A pdb=" N ALAJX 188 " --> pdb=" O ALAJX 168 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N ALAJX 170 " --> pdb=" O ALAJX 188 " (cutoff:3.500A) Processing sheet with id=AP2, first strand: chain 'JX' and resid 65 through 68 removed outlier: 6.140A pdb=" N ALAJX 119 " --> pdb=" O ALAJX 140 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N ALAJX 139 " --> pdb=" O ALAJX 159 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N ALAJX 158 " --> pdb=" O ALAJX 178 " (cutoff:3.500A) Processing sheet with id=AP3, first strand: chain 'JY' and resid 2 through 4 Processing sheet with id=AP4, first strand: chain 'JY' and resid 34 through 36 removed outlier: 3.651A pdb=" N ALAJY 40 " --> pdb=" O ALAJY 36 " (cutoff:3.500A) Processing sheet with id=AP5, first strand: chain 'JZ' and resid 8 through 10 removed outlier: 5.313A pdb=" N ALAJZ 26 " --> pdb=" O ALAJZ 17 " (cutoff:3.500A) removed outlier: 6.229A pdb=" N ALAJZ 19 " --> pdb=" O ALAJZ 24 " (cutoff:3.500A) removed outlier: 5.452A pdb=" N ALAJZ 24 " --> pdb=" O ALAJZ 19 " (cutoff:3.500A) Processing sheet with id=AP6, first strand: chain 'JZ' and resid 58 through 59 removed outlier: 3.814A pdb=" N ALAJZ 58 " --> pdb=" O ALAJZ 66 " (cutoff:3.500A) Processing sheet with id=AP7, first strand: chain 'Jd' and resid 105 through 109 removed outlier: 6.209A pdb=" N ARGJd 105 " --> pdb=" O VALJd 154 " (cutoff:3.500A) removed outlier: 7.719A pdb=" N LEUJd 156 " --> pdb=" O ARGJd 105 " (cutoff:3.500A) removed outlier: 6.667A pdb=" N ARGJd 107 " --> pdb=" O LEUJd 156 " (cutoff:3.500A) removed outlier: 8.198A pdb=" N TYRJd 158 " --> pdb=" O ARGJd 107 " (cutoff:3.500A) removed outlier: 7.345A pdb=" N LEUJd 109 " --> pdb=" O TYRJd 158 " (cutoff:3.500A) Processing sheet with id=AP8, first strand: chain 'KC' and resid 105 through 106 Processing sheet with id=AP9, first strand: chain 'LC' and resid 225 through 231 removed outlier: 6.505A pdb=" N TYRLC 225 " --> pdb=" O THRLC 250 " (cutoff:3.500A) Processing sheet with id=AQ1, first strand: chain 'LC' and resid 225 through 231 removed outlier: 6.505A pdb=" N TYRLC 225 " --> pdb=" O THRLC 250 " (cutoff:3.500A) removed outlier: 6.550A pdb=" N ILEKC 125 " --> pdb=" O LEUKC 119 " (cutoff:3.500A) removed outlier: 6.558A pdb=" N LEUKC 119 " --> pdb=" O ILEKC 125 " (cutoff:3.500A) removed outlier: 6.524A pdb=" N ILEKC 127 " --> pdb=" O LEUKC 117 " (cutoff:3.500A) removed outlier: 6.351A pdb=" N LEUKC 117 " --> pdb=" O ILEKC 127 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N ASPKC 129 " --> pdb=" O ASNKC 115 " (cutoff:3.500A) removed outlier: 4.617A pdb=" N ASNKC 115 " --> pdb=" O THRLH 330 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N THRLH 330 " --> pdb=" O ASNKC 115 " (cutoff:3.500A) removed outlier: 5.973A pdb=" N LEULH 326 " --> pdb=" O LEUKC 119 " (cutoff:3.500A) removed outlier: 6.489A pdb=" N GLULH 339 " --> pdb=" O LEULH 326 " (cutoff:3.500A) removed outlier: 4.505A pdb=" N SERLH 328 " --> pdb=" O ALALH 337 " (cutoff:3.500A) removed outlier: 6.547A pdb=" N ALALH 337 " --> pdb=" O SERLH 328 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N ALALH 305 " --> pdb=" O LEULH 296 " (cutoff:3.500A) Processing sheet with id=AQ2, first strand: chain 'KD' and resid 82 through 90 removed outlier: 5.968A pdb=" N ALAKD 83 " --> pdb=" O ASPKD 125 " (cutoff:3.500A) Processing sheet with id=AQ3, first strand: chain 'KD' and resid 105 through 109 Processing sheet with id=AQ4, first strand: chain 'KK' and resid 66 through 70 removed outlier: 4.693A pdb=" N ARGKK 185 " --> pdb=" O ALAKK 113 " (cutoff:3.500A) removed outlier: 5.830A pdb=" N ALAKK 113 " --> pdb=" O ARGKK 185 " (cutoff:3.500A) removed outlier: 6.265A pdb=" N ALAKd 83 " --> pdb=" O ASPKd 125 " (cutoff:3.500A) Processing sheet with id=AQ5, first strand: chain 'KX' and resid 17 through 20 removed outlier: 3.539A pdb=" N ALAKX 20 " --> pdb=" O ALAKX 38 " (cutoff:3.500A) Processing sheet with id=AQ6, first strand: chain 'KX' and resid 56 through 60 removed outlier: 6.882A pdb=" N ALAKX 56 " --> pdb=" O ALAKX 73 " (cutoff:3.500A) removed outlier: 5.220A pdb=" N ALAKX 75 " --> pdb=" O ALAKX 56 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALAKX 58 " --> pdb=" O ALAKX 75 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N ALAKX 77 " --> pdb=" O ALAKX 58 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N ALAKX 60 " --> pdb=" O ALAKX 77 " (cutoff:3.500A) removed outlier: 5.923A pdb=" N ALAKX 91 " --> pdb=" O ALAKX 108 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ALAKX 110 " --> pdb=" O ALAKX 91 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N ALAKX 95 " --> pdb=" O ALAKX 112 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N ALAKX 109 " --> pdb=" O ALAKX 128 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ALAKX 130 " --> pdb=" O ALAKX 109 " (cutoff:3.500A) removed outlier: 8.521A pdb=" N ALAKX 144 " --> pdb=" O ALAKX 164 " (cutoff:3.500A) removed outlier: 9.872A pdb=" N ALAKX 166 " --> pdb=" O ALAKX 144 " (cutoff:3.500A) removed outlier: 5.802A pdb=" N ALAKX 146 " --> pdb=" O ALAKX 166 " (cutoff:3.500A) removed outlier: 7.540A pdb=" N ALAKX 168 " --> pdb=" O ALAKX 146 " (cutoff:3.500A) removed outlier: 6.330A pdb=" N ALAKX 148 " --> pdb=" O ALAKX 168 " (cutoff:3.500A) removed outlier: 7.359A pdb=" N ALAKX 170 " --> pdb=" O ALAKX 148 " (cutoff:3.500A) removed outlier: 5.972A pdb=" N ALAKX 150 " --> pdb=" O ALAKX 170 " (cutoff:3.500A) removed outlier: 8.003A pdb=" N ALAKX 164 " --> pdb=" O ALAKX 182 " (cutoff:3.500A) removed outlier: 5.783A pdb=" N ALAKX 184 " --> pdb=" O ALAKX 164 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N ALAKX 166 " --> pdb=" O ALAKX 184 " (cutoff:3.500A) removed outlier: 6.986A pdb=" N ALAKX 186 " --> pdb=" O ALAKX 166 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N ALAKX 168 " --> pdb=" O ALAKX 186 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ALAKX 188 " --> pdb=" O ALAKX 168 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N ALAKX 170 " --> pdb=" O ALAKX 188 " (cutoff:3.500A) Processing sheet with id=AQ7, first strand: chain 'KX' and resid 65 through 68 removed outlier: 6.141A pdb=" N ALAKX 119 " --> pdb=" O ALAKX 140 " (cutoff:3.500A) removed outlier: 5.659A pdb=" N ALAKX 139 " --> pdb=" O ALAKX 159 " (cutoff:3.500A) removed outlier: 6.451A pdb=" N ALAKX 158 " --> pdb=" O ALAKX 178 " (cutoff:3.500A) Processing sheet with id=AQ8, first strand: chain 'KY' and resid 2 through 4 Processing sheet with id=AQ9, first strand: chain 'KY' and resid 34 through 36 removed outlier: 3.651A pdb=" N ALAKY 40 " --> pdb=" O ALAKY 36 " (cutoff:3.500A) Processing sheet with id=AR1, first strand: chain 'KZ' and resid 8 through 10 removed outlier: 5.312A pdb=" N ALAKZ 26 " --> pdb=" O ALAKZ 17 " (cutoff:3.500A) removed outlier: 6.229A pdb=" N ALAKZ 19 " --> pdb=" O ALAKZ 24 " (cutoff:3.500A) removed outlier: 5.452A pdb=" N ALAKZ 24 " --> pdb=" O ALAKZ 19 " (cutoff:3.500A) Processing sheet with id=AR2, first strand: chain 'KZ' and resid 58 through 59 removed outlier: 3.813A pdb=" N ALAKZ 58 " --> pdb=" O ALAKZ 66 " (cutoff:3.500A) Processing sheet with id=AR3, first strand: chain 'Kd' and resid 105 through 109 Processing sheet with id=AR4, first strand: chain 'LC' and resid 105 through 106 Processing sheet with id=AR5, first strand: chain 'MC' and resid 225 through 231 removed outlier: 6.504A pdb=" N TYRMC 225 " --> pdb=" O THRMC 250 " (cutoff:3.500A) Processing sheet with id=AR6, first strand: chain 'MC' and resid 225 through 231 removed outlier: 6.504A pdb=" N TYRMC 225 " --> pdb=" O THRMC 250 " (cutoff:3.500A) removed outlier: 6.550A pdb=" N ILELC 125 " --> pdb=" O LEULC 119 " (cutoff:3.500A) removed outlier: 6.558A pdb=" N LEULC 119 " --> pdb=" O ILELC 125 " (cutoff:3.500A) removed outlier: 6.523A pdb=" N ILELC 127 " --> pdb=" O LEULC 117 " (cutoff:3.500A) removed outlier: 6.350A pdb=" N LEULC 117 " --> pdb=" O ILELC 127 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N ASPLC 129 " --> pdb=" O ASNLC 115 " (cutoff:3.500A) removed outlier: 4.543A pdb=" N ASNLC 115 " --> pdb=" O THRMH 330 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N THRMH 330 " --> pdb=" O ASNLC 115 " (cutoff:3.500A) removed outlier: 5.923A pdb=" N LEUMH 326 " --> pdb=" O LEULC 119 " (cutoff:3.500A) removed outlier: 6.489A pdb=" N GLUMH 339 " --> pdb=" O LEUMH 326 " (cutoff:3.500A) removed outlier: 4.505A pdb=" N SERMH 328 " --> pdb=" O ALAMH 337 " (cutoff:3.500A) removed outlier: 6.547A pdb=" N ALAMH 337 " --> pdb=" O SERMH 328 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N ALAMH 305 " --> pdb=" O LEUMH 296 " (cutoff:3.500A) Processing sheet with id=AR7, first strand: chain 'LD' and resid 82 through 83 Processing sheet with id=AR8, first strand: chain 'LD' and resid 86 through 90 Processing sheet with id=AR9, first strand: chain 'LD' and resid 105 through 109 Processing sheet with id=AS1, first strand: chain 'LK' and resid 66 through 70 removed outlier: 4.693A pdb=" N ARGLK 185 " --> pdb=" O ALALK 113 " (cutoff:3.500A) removed outlier: 5.831A pdb=" N ALALK 113 " --> pdb=" O ARGLK 185 " (cutoff:3.500A) removed outlier: 6.694A pdb=" N VALLd 85 " --> pdb=" O LYSLd 124 " (cutoff:3.500A) removed outlier: 5.000A pdb=" N LYSLd 124 " --> pdb=" O VALLd 85 " (cutoff:3.500A) Processing sheet with id=AS2, first strand: chain 'LX' and resid 17 through 20 removed outlier: 3.539A pdb=" N ALALX 20 " --> pdb=" O ALALX 38 " (cutoff:3.500A) Processing sheet with id=AS3, first strand: chain 'LX' and resid 56 through 60 removed outlier: 6.883A pdb=" N ALALX 56 " --> pdb=" O ALALX 73 " (cutoff:3.500A) removed outlier: 5.219A pdb=" N ALALX 75 " --> pdb=" O ALALX 56 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALALX 58 " --> pdb=" O ALALX 75 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N ALALX 77 " --> pdb=" O ALALX 58 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N ALALX 60 " --> pdb=" O ALALX 77 " (cutoff:3.500A) removed outlier: 5.923A pdb=" N ALALX 91 " --> pdb=" O ALALX 108 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ALALX 110 " --> pdb=" O ALALX 91 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ALALX 95 " --> pdb=" O ALALX 112 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N ALALX 109 " --> pdb=" O ALALX 128 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ALALX 130 " --> pdb=" O ALALX 109 " (cutoff:3.500A) removed outlier: 8.521A pdb=" N ALALX 144 " --> pdb=" O ALALX 164 " (cutoff:3.500A) removed outlier: 9.872A pdb=" N ALALX 166 " --> pdb=" O ALALX 144 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N ALALX 146 " --> pdb=" O ALALX 166 " (cutoff:3.500A) removed outlier: 7.540A pdb=" N ALALX 168 " --> pdb=" O ALALX 146 " (cutoff:3.500A) removed outlier: 6.330A pdb=" N ALALX 148 " --> pdb=" O ALALX 168 " (cutoff:3.500A) removed outlier: 7.358A pdb=" N ALALX 170 " --> pdb=" O ALALX 148 " (cutoff:3.500A) removed outlier: 5.973A pdb=" N ALALX 150 " --> pdb=" O ALALX 170 " (cutoff:3.500A) removed outlier: 8.003A pdb=" N ALALX 164 " --> pdb=" O ALALX 182 " (cutoff:3.500A) removed outlier: 5.784A pdb=" N ALALX 184 " --> pdb=" O ALALX 164 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ALALX 166 " --> pdb=" O ALALX 184 " (cutoff:3.500A) removed outlier: 6.986A pdb=" N ALALX 186 " --> pdb=" O ALALX 166 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N ALALX 168 " --> pdb=" O ALALX 186 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ALALX 188 " --> pdb=" O ALALX 168 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N ALALX 170 " --> pdb=" O ALALX 188 " (cutoff:3.500A) Processing sheet with id=AS4, first strand: chain 'LX' and resid 65 through 68 removed outlier: 6.141A pdb=" N ALALX 119 " --> pdb=" O ALALX 140 " (cutoff:3.500A) removed outlier: 5.659A pdb=" N ALALX 139 " --> pdb=" O ALALX 159 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N ALALX 158 " --> pdb=" O ALALX 178 " (cutoff:3.500A) Processing sheet with id=AS5, first strand: chain 'LY' and resid 2 through 4 Processing sheet with id=AS6, first strand: chain 'LY' and resid 34 through 36 removed outlier: 3.651A pdb=" N ALALY 40 " --> pdb=" O ALALY 36 " (cutoff:3.500A) Processing sheet with id=AS7, first strand: chain 'LZ' and resid 8 through 10 removed outlier: 5.312A pdb=" N ALALZ 26 " --> pdb=" O ALALZ 17 " (cutoff:3.500A) removed outlier: 6.229A pdb=" N ALALZ 19 " --> pdb=" O ALALZ 24 " (cutoff:3.500A) removed outlier: 5.452A pdb=" N ALALZ 24 " --> pdb=" O ALALZ 19 " (cutoff:3.500A) Processing sheet with id=AS8, first strand: chain 'LZ' and resid 58 through 59 removed outlier: 3.814A pdb=" N ALALZ 58 " --> pdb=" O ALALZ 66 " (cutoff:3.500A) Processing sheet with id=AS9, first strand: chain 'Ld' and resid 105 through 109 removed outlier: 6.132A pdb=" N ARGLd 105 " --> pdb=" O VALLd 154 " (cutoff:3.500A) removed outlier: 7.942A pdb=" N LEULd 156 " --> pdb=" O ARGLd 105 " (cutoff:3.500A) removed outlier: 6.910A pdb=" N ARGLd 107 " --> pdb=" O LEULd 156 " (cutoff:3.500A) removed outlier: 8.001A pdb=" N TYRLd 158 " --> pdb=" O ARGLd 107 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N LEULd 109 " --> pdb=" O TYRLd 158 " (cutoff:3.500A) Processing sheet with id=AT1, first strand: chain 'MC' and resid 105 through 106 Processing sheet with id=AT2, first strand: chain 'MD' and resid 82 through 90 removed outlier: 5.866A pdb=" N VALMD 85 " --> pdb=" O LYSMD 124 " (cutoff:3.500A) removed outlier: 5.065A pdb=" N LYSMD 124 " --> pdb=" O VALMD 85 " (cutoff:3.500A) removed outlier: 7.370A pdb=" N TRPMD 87 " --> pdb=" O SERMD 122 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N SERMD 122 " --> pdb=" O TRPMD 87 " (cutoff:3.500A) removed outlier: 7.345A pdb=" N GLYMD 89 " --> pdb=" O SERMD 120 " (cutoff:3.500A) removed outlier: 5.247A pdb=" N SERMD 120 " --> pdb=" O GLYMD 89 " (cutoff:3.500A) Processing sheet with id=AT3, first strand: chain 'MD' and resid 105 through 109 Processing sheet with id=AT4, first strand: chain 'MK' and resid 66 through 70 removed outlier: 4.694A pdb=" N ARGMK 185 " --> pdb=" O ALAMK 113 " (cutoff:3.500A) removed outlier: 5.831A pdb=" N ALAMK 113 " --> pdb=" O ARGMK 185 " (cutoff:3.500A) removed outlier: 6.849A pdb=" N VALMd 85 " --> pdb=" O LYSMd 124 " (cutoff:3.500A) removed outlier: 5.025A pdb=" N LYSMd 124 " --> pdb=" O VALMd 85 " (cutoff:3.500A) Processing sheet with id=AT5, first strand: chain 'MX' and resid 17 through 20 removed outlier: 3.539A pdb=" N ALAMX 20 " --> pdb=" O ALAMX 38 " (cutoff:3.500A) Processing sheet with id=AT6, first strand: chain 'MX' and resid 56 through 60 removed outlier: 6.883A pdb=" N ALAMX 56 " --> pdb=" O ALAMX 73 " (cutoff:3.500A) removed outlier: 5.220A pdb=" N ALAMX 75 " --> pdb=" O ALAMX 56 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALAMX 58 " --> pdb=" O ALAMX 75 " (cutoff:3.500A) removed outlier: 5.702A pdb=" N ALAMX 77 " --> pdb=" O ALAMX 58 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N ALAMX 60 " --> pdb=" O ALAMX 77 " (cutoff:3.500A) removed outlier: 5.922A pdb=" N ALAMX 91 " --> pdb=" O ALAMX 108 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ALAMX 110 " --> pdb=" O ALAMX 91 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ALAMX 95 " --> pdb=" O ALAMX 112 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N ALAMX 109 " --> pdb=" O ALAMX 128 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ALAMX 130 " --> pdb=" O ALAMX 109 " (cutoff:3.500A) removed outlier: 8.521A pdb=" N ALAMX 144 " --> pdb=" O ALAMX 164 " (cutoff:3.500A) removed outlier: 9.872A pdb=" N ALAMX 166 " --> pdb=" O ALAMX 144 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N ALAMX 146 " --> pdb=" O ALAMX 166 " (cutoff:3.500A) removed outlier: 7.540A pdb=" N ALAMX 168 " --> pdb=" O ALAMX 146 " (cutoff:3.500A) removed outlier: 6.330A pdb=" N ALAMX 148 " --> pdb=" O ALAMX 168 " (cutoff:3.500A) removed outlier: 7.358A pdb=" N ALAMX 170 " --> pdb=" O ALAMX 148 " (cutoff:3.500A) removed outlier: 5.973A pdb=" N ALAMX 150 " --> pdb=" O ALAMX 170 " (cutoff:3.500A) removed outlier: 8.003A pdb=" N ALAMX 164 " --> pdb=" O ALAMX 182 " (cutoff:3.500A) removed outlier: 5.783A pdb=" N ALAMX 184 " --> pdb=" O ALAMX 164 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ALAMX 166 " --> pdb=" O ALAMX 184 " (cutoff:3.500A) removed outlier: 6.986A pdb=" N ALAMX 186 " --> pdb=" O ALAMX 166 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N ALAMX 168 " --> pdb=" O ALAMX 186 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ALAMX 188 " --> pdb=" O ALAMX 168 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N ALAMX 170 " --> pdb=" O ALAMX 188 " (cutoff:3.500A) Processing sheet with id=AT7, first strand: chain 'MX' and resid 65 through 68 removed outlier: 6.141A pdb=" N ALAMX 119 " --> pdb=" O ALAMX 140 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N ALAMX 139 " --> pdb=" O ALAMX 159 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N ALAMX 158 " --> pdb=" O ALAMX 178 " (cutoff:3.500A) Processing sheet with id=AT8, first strand: chain 'MY' and resid 2 through 4 Processing sheet with id=AT9, first strand: chain 'MY' and resid 34 through 36 removed outlier: 3.650A pdb=" N ALAMY 40 " --> pdb=" O ALAMY 36 " (cutoff:3.500A) Processing sheet with id=AU1, first strand: chain 'MZ' and resid 8 through 10 removed outlier: 5.312A pdb=" N ALAMZ 26 " --> pdb=" O ALAMZ 17 " (cutoff:3.500A) removed outlier: 6.230A pdb=" N ALAMZ 19 " --> pdb=" O ALAMZ 24 " (cutoff:3.500A) removed outlier: 5.451A pdb=" N ALAMZ 24 " --> pdb=" O ALAMZ 19 " (cutoff:3.500A) Processing sheet with id=AU2, first strand: chain 'MZ' and resid 58 through 59 removed outlier: 3.813A pdb=" N ALAMZ 58 " --> pdb=" O ALAMZ 66 " (cutoff:3.500A) Processing sheet with id=AU3, first strand: chain 'Md' and resid 105 through 109 Processing sheet with id=AU4, first strand: chain 'AA' and resid 115 through 117 removed outlier: 5.810A pdb=" N ILEAA 163 " --> pdb=" O LYSAA 204 " (cutoff:3.500A) removed outlier: 7.405A pdb=" N GLUAA 206 " --> pdb=" O ILEAA 163 " (cutoff:3.500A) removed outlier: 6.123A pdb=" N VALAA 165 " --> pdb=" O GLUAA 206 " (cutoff:3.500A) removed outlier: 7.013A pdb=" N TYRAA 208 " --> pdb=" O VALAA 165 " (cutoff:3.500A) removed outlier: 5.478A pdb=" N GLYAA 167 " --> pdb=" O TYRAA 208 " (cutoff:3.500A) Processing sheet with id=AU5, first strand: chain 'BA' and resid 115 through 117 removed outlier: 5.810A pdb=" N ILEBA 163 " --> pdb=" O LYSBA 204 " (cutoff:3.500A) removed outlier: 7.405A pdb=" N GLUBA 206 " --> pdb=" O ILEBA 163 " (cutoff:3.500A) removed outlier: 6.122A pdb=" N VALBA 165 " --> pdb=" O GLUBA 206 " (cutoff:3.500A) removed outlier: 7.013A pdb=" N TYRBA 208 " --> pdb=" O VALBA 165 " (cutoff:3.500A) removed outlier: 5.477A pdb=" N GLYBA 167 " --> pdb=" O TYRBA 208 " (cutoff:3.500A) Processing sheet with id=AU6, first strand: chain 'CA' and resid 115 through 117 removed outlier: 5.811A pdb=" N ILECA 163 " --> pdb=" O LYSCA 204 " (cutoff:3.500A) removed outlier: 7.405A pdb=" N GLUCA 206 " --> pdb=" O ILECA 163 " (cutoff:3.500A) removed outlier: 6.123A pdb=" N VALCA 165 " --> pdb=" O GLUCA 206 " (cutoff:3.500A) removed outlier: 7.013A pdb=" N TYRCA 208 " --> pdb=" O VALCA 165 " (cutoff:3.500A) removed outlier: 5.478A pdb=" N GLYCA 167 " --> pdb=" O TYRCA 208 " (cutoff:3.500A) Processing sheet with id=AU7, first strand: chain 'DA' and resid 115 through 117 removed outlier: 5.811A pdb=" N ILEDA 163 " --> pdb=" O LYSDA 204 " (cutoff:3.500A) removed outlier: 7.405A pdb=" N GLUDA 206 " --> pdb=" O ILEDA 163 " (cutoff:3.500A) removed outlier: 6.123A pdb=" N VALDA 165 " --> pdb=" O GLUDA 206 " (cutoff:3.500A) removed outlier: 7.013A pdb=" N TYRDA 208 " --> pdb=" O VALDA 165 " (cutoff:3.500A) removed outlier: 5.478A pdb=" N GLYDA 167 " --> pdb=" O TYRDA 208 " (cutoff:3.500A) Processing sheet with id=AU8, first strand: chain 'EA' and resid 115 through 117 removed outlier: 5.810A pdb=" N ILEEA 163 " --> pdb=" O LYSEA 204 " (cutoff:3.500A) removed outlier: 7.405A pdb=" N GLUEA 206 " --> pdb=" O ILEEA 163 " (cutoff:3.500A) removed outlier: 6.122A pdb=" N VALEA 165 " --> pdb=" O GLUEA 206 " (cutoff:3.500A) removed outlier: 7.013A pdb=" N TYREA 208 " --> pdb=" O VALEA 165 " (cutoff:3.500A) removed outlier: 5.478A pdb=" N GLYEA 167 " --> pdb=" O TYREA 208 " (cutoff:3.500A) Processing sheet with id=AU9, first strand: chain 'FA' and resid 115 through 117 removed outlier: 5.811A pdb=" N ILEFA 163 " --> pdb=" O LYSFA 204 " (cutoff:3.500A) removed outlier: 7.404A pdb=" N GLUFA 206 " --> pdb=" O ILEFA 163 " (cutoff:3.500A) removed outlier: 6.123A pdb=" N VALFA 165 " --> pdb=" O GLUFA 206 " (cutoff:3.500A) removed outlier: 7.013A pdb=" N TYRFA 208 " --> pdb=" O VALFA 165 " (cutoff:3.500A) removed outlier: 5.477A pdb=" N GLYFA 167 " --> pdb=" O TYRFA 208 " (cutoff:3.500A) Processing sheet with id=AV1, first strand: chain 'GA' and resid 115 through 117 removed outlier: 5.811A pdb=" N ILEGA 163 " --> pdb=" O LYSGA 204 " (cutoff:3.500A) removed outlier: 7.404A pdb=" N GLUGA 206 " --> pdb=" O ILEGA 163 " (cutoff:3.500A) removed outlier: 6.123A pdb=" N VALGA 165 " --> pdb=" O GLUGA 206 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N TYRGA 208 " --> pdb=" O VALGA 165 " (cutoff:3.500A) removed outlier: 5.477A pdb=" N GLYGA 167 " --> pdb=" O TYRGA 208 " (cutoff:3.500A) Processing sheet with id=AV2, first strand: chain 'HA' and resid 115 through 117 removed outlier: 5.810A pdb=" N ILEHA 163 " --> pdb=" O LYSHA 204 " (cutoff:3.500A) removed outlier: 7.404A pdb=" N GLUHA 206 " --> pdb=" O ILEHA 163 " (cutoff:3.500A) removed outlier: 6.123A pdb=" N VALHA 165 " --> pdb=" O GLUHA 206 " (cutoff:3.500A) removed outlier: 7.013A pdb=" N TYRHA 208 " --> pdb=" O VALHA 165 " (cutoff:3.500A) removed outlier: 5.478A pdb=" N GLYHA 167 " --> pdb=" O TYRHA 208 " (cutoff:3.500A) Processing sheet with id=AV3, first strand: chain 'IA' and resid 115 through 117 removed outlier: 5.810A pdb=" N ILEIA 163 " --> pdb=" O LYSIA 204 " (cutoff:3.500A) removed outlier: 7.404A pdb=" N GLUIA 206 " --> pdb=" O ILEIA 163 " (cutoff:3.500A) removed outlier: 6.123A pdb=" N VALIA 165 " --> pdb=" O GLUIA 206 " (cutoff:3.500A) removed outlier: 7.012A pdb=" N TYRIA 208 " --> pdb=" O VALIA 165 " (cutoff:3.500A) removed outlier: 5.478A pdb=" N GLYIA 167 " --> pdb=" O TYRIA 208 " (cutoff:3.500A) Processing sheet with id=AV4, first strand: chain 'JA' and resid 115 through 117 removed outlier: 5.811A pdb=" N ILEJA 163 " --> pdb=" O LYSJA 204 " (cutoff:3.500A) removed outlier: 7.405A pdb=" N GLUJA 206 " --> pdb=" O ILEJA 163 " (cutoff:3.500A) removed outlier: 6.122A pdb=" N VALJA 165 " --> pdb=" O GLUJA 206 " (cutoff:3.500A) removed outlier: 7.013A pdb=" N TYRJA 208 " --> pdb=" O VALJA 165 " (cutoff:3.500A) removed outlier: 5.478A pdb=" N GLYJA 167 " --> pdb=" O TYRJA 208 " (cutoff:3.500A) Processing sheet with id=AV5, first strand: chain 'KA' and resid 115 through 117 removed outlier: 5.812A pdb=" N ILEKA 163 " --> pdb=" O LYSKA 204 " (cutoff:3.500A) removed outlier: 7.405A pdb=" N GLUKA 206 " --> pdb=" O ILEKA 163 " (cutoff:3.500A) removed outlier: 6.122A pdb=" N VALKA 165 " --> pdb=" O GLUKA 206 " (cutoff:3.500A) removed outlier: 7.012A pdb=" N TYRKA 208 " --> pdb=" O VALKA 165 " (cutoff:3.500A) removed outlier: 5.478A pdb=" N GLYKA 167 " --> pdb=" O TYRKA 208 " (cutoff:3.500A) Processing sheet with id=AV6, first strand: chain 'LA' and resid 115 through 117 removed outlier: 5.810A pdb=" N ILELA 163 " --> pdb=" O LYSLA 204 " (cutoff:3.500A) removed outlier: 7.405A pdb=" N GLULA 206 " --> pdb=" O ILELA 163 " (cutoff:3.500A) removed outlier: 6.123A pdb=" N VALLA 165 " --> pdb=" O GLULA 206 " (cutoff:3.500A) removed outlier: 7.012A pdb=" N TYRLA 208 " --> pdb=" O VALLA 165 " (cutoff:3.500A) removed outlier: 5.478A pdb=" N GLYLA 167 " --> pdb=" O TYRLA 208 " (cutoff:3.500A) Processing sheet with id=AV7, first strand: chain 'QA' and resid 115 through 117 removed outlier: 5.811A pdb=" N ILEQA 163 " --> pdb=" O LYSQA 204 " (cutoff:3.500A) removed outlier: 7.405A pdb=" N GLUQA 206 " --> pdb=" O ILEQA 163 " (cutoff:3.500A) removed outlier: 6.123A pdb=" N VALQA 165 " --> pdb=" O GLUQA 206 " (cutoff:3.500A) removed outlier: 7.012A pdb=" N TYRQA 208 " --> pdb=" O VALQA 165 " (cutoff:3.500A) removed outlier: 5.478A pdb=" N GLYQA 167 " --> pdb=" O TYRQA 208 " (cutoff:3.500A) 5252 hydrogen bonds defined for protein. 14853 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: 55.95 Time building geometry restraints manager: 35.50 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.32: 28386 1.32 - 1.46: 34181 1.46 - 1.60: 47673 1.60 - 1.74: 30 1.74 - 1.88: 464 Bond restraints: 110734 Sorted by residual: bond pdb=" CA METAd 55 " pdb=" C METAd 55 " ideal model delta sigma weight residual 1.524 1.449 0.075 1.32e-02 5.74e+03 3.21e+01 bond pdb=" CZ ARGGd 82 " pdb=" NH1 ARGGd 82 " ideal model delta sigma weight residual 1.323 1.245 0.078 1.40e-02 5.10e+03 3.12e+01 bond pdb=" CB TRPID 87 " pdb=" CG TRPID 87 " ideal model delta sigma weight residual 1.498 1.326 0.172 3.10e-02 1.04e+03 3.07e+01 bond pdb=" CB METGd 55 " pdb=" CG METGd 55 " ideal model delta sigma weight residual 1.520 1.356 0.164 3.00e-02 1.11e+03 3.00e+01 bond pdb=" C LYSFd 141 " pdb=" N LYSFd 142 " ideal model delta sigma weight residual 1.331 1.264 0.067 1.38e-02 5.25e+03 2.34e+01 ... (remaining 110729 not shown) Histogram of bond angle deviations from ideal: 86.16 - 96.38: 65 96.38 - 106.61: 4682 106.61 - 116.83: 77766 116.83 - 127.06: 67246 127.06 - 137.28: 1327 Bond angle restraints: 151086 Sorted by residual: angle pdb=" CG METKd 52 " pdb=" SD METKd 52 " pdb=" CE METKd 52 " ideal model delta sigma weight residual 100.90 117.67 -16.77 2.20e+00 2.07e-01 5.81e+01 angle pdb=" C METMK 56 " pdb=" CA METMK 56 " pdb=" CB METMK 56 " ideal model delta sigma weight residual 110.96 99.47 11.49 1.54e+00 4.22e-01 5.56e+01 angle pdb=" C METGK 56 " pdb=" CA METGK 56 " pdb=" CB METGK 56 " ideal model delta sigma weight residual 110.96 99.49 11.47 1.54e+00 4.22e-01 5.54e+01 angle pdb=" C METCK 56 " pdb=" CA METCK 56 " pdb=" CB METCK 56 " ideal model delta sigma weight residual 110.96 99.50 11.46 1.54e+00 4.22e-01 5.54e+01 angle pdb=" C METFK 56 " pdb=" CA METFK 56 " pdb=" CB METFK 56 " ideal model delta sigma weight residual 110.96 99.50 11.46 1.54e+00 4.22e-01 5.54e+01 ... (remaining 151081 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.97: 61413 17.97 - 35.93: 5421 35.93 - 53.90: 561 53.90 - 71.87: 117 71.87 - 89.84: 62 Dihedral angle restraints: 67574 sinusoidal: 21710 harmonic: 45864 Sorted by residual: dihedral pdb=" CA ASNEd 78 " pdb=" C ASNEd 78 " pdb=" N LEUEd 79 " pdb=" CA LEUEd 79 " ideal model delta harmonic sigma weight residual 180.00 141.75 38.25 0 5.00e+00 4.00e-02 5.85e+01 dihedral pdb=" CA VALDd 85 " pdb=" C VALDd 85 " pdb=" N ASPDd 86 " pdb=" CA ASPDd 86 " ideal model delta harmonic sigma weight residual 180.00 143.81 36.19 0 5.00e+00 4.00e-02 5.24e+01 dihedral pdb=" CA VALEd 85 " pdb=" C VALEd 85 " pdb=" N ASPEd 86 " pdb=" CA ASPEd 86 " ideal model delta harmonic sigma weight residual 180.00 144.20 35.80 0 5.00e+00 4.00e-02 5.13e+01 ... (remaining 67571 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.083: 13814 0.083 - 0.165: 3469 0.165 - 0.248: 735 0.248 - 0.331: 121 0.331 - 0.413: 48 Chirality restraints: 18187 Sorted by residual: chirality pdb=" CB VALHD 58 " pdb=" CA VALHD 58 " pdb=" CG1 VALHD 58 " pdb=" CG2 VALHD 58 " both_signs ideal model delta sigma weight residual False -2.63 -2.22 -0.41 2.00e-01 2.50e+01 4.27e+00 chirality pdb=" CB ILEGd 91 " pdb=" CA ILEGd 91 " pdb=" CG1 ILEGd 91 " pdb=" CG2 ILEGd 91 " both_signs ideal model delta sigma weight residual False 2.64 2.24 0.40 2.00e-01 2.50e+01 4.10e+00 chirality pdb=" CB ILEED 91 " pdb=" CA ILEED 91 " pdb=" CG1 ILEED 91 " pdb=" CG2 ILEED 91 " both_signs ideal model delta sigma weight residual False 2.64 2.24 0.40 2.00e-01 2.50e+01 4.10e+00 ... (remaining 18184 not shown) Planarity restraints: 19721 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CG GLUED 54 " 0.028 2.00e-02 2.50e+03 5.64e-02 3.18e+01 pdb=" CD GLUED 54 " -0.098 2.00e-02 2.50e+03 pdb=" OE1 GLUED 54 " 0.035 2.00e-02 2.50e+03 pdb=" OE2 GLUED 54 " 0.035 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CG GLUCD 126 " 0.027 2.00e-02 2.50e+03 5.62e-02 3.15e+01 pdb=" CD GLUCD 126 " -0.097 2.00e-02 2.50e+03 pdb=" OE1 GLUCD 126 " 0.036 2.00e-02 2.50e+03 pdb=" OE2 GLUCD 126 " 0.034 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ILEAD 39 " -0.023 2.00e-02 2.50e+03 4.67e-02 2.18e+01 pdb=" C ILEAD 39 " 0.081 2.00e-02 2.50e+03 pdb=" O ILEAD 39 " -0.030 2.00e-02 2.50e+03 pdb=" N LYSAD 40 " -0.027 2.00e-02 2.50e+03 ... (remaining 19718 not shown) Histogram of nonbonded interaction distances: 2.16 - 2.71: 12466 2.71 - 3.26: 120215 3.26 - 3.80: 203990 3.80 - 4.35: 233020 4.35 - 4.90: 364761 Nonbonded interactions: 934452 Sorted by model distance: nonbonded pdb=" OD1 ASPJD 86 " pdb=" OG SERJD 122 " model vdw 2.162 2.440 nonbonded pdb=" O ALAHd 44 " pdb=" OG SERHd 47 " model vdw 2.167 2.440 nonbonded pdb=" O ASPHd 35 " pdb=" OG1 THRHd 38 " model vdw 2.168 2.440 nonbonded pdb=" OD1 ASPBD 36 " pdb=" OG SERBd 34 " model vdw 2.170 2.440 nonbonded pdb=" OD1 ASPGD 36 " pdb=" OG SERGd 34 " model vdw 2.170 2.440 ... (remaining 934447 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 'AA' selection = chain 'BA' selection = chain 'CA' selection = chain 'DA' selection = chain 'EA' selection = chain 'FA' selection = chain 'GA' selection = chain 'HA' selection = chain 'IA' selection = chain 'JA' selection = chain 'KA' selection = chain 'LA' selection = chain 'QA' } 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 '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' } 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: 0.010 Normalize map: mean=0, sd=1: 5.270 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.090 Extract box with map and model: 26.750 Check model and map are aligned: 1.090 Set scattering table: 0.710 Process input model: 229.900 Find NCS groups from input model: 6.430 Set up NCS constraints: 1.920 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: 0.020 Load rotamer database and sin/cos tables:2.160 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 274.350 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4536 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 : 0.016 0.172 110734 Z= 1.111 Angle : 1.727 21.826 151086 Z= 0.976 Chirality : 0.080 0.413 18187 Planarity : 0.010 0.080 19721 Dihedral : 14.035 89.835 37518 Min Nonbonded Distance : 2.162 Molprobity Statistics. All-atom Clashscore : 21.79 Ramachandran Plot: Outliers : 0.01 % Allowed : 12.30 % Favored : 87.69 % Rotamer: Outliers : 0.38 % Allowed : 1.57 % Favored : 98.04 % Cbeta Deviations : 0.18 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.69 % 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: -3.77 (0.05), residues: 15288 helix: -2.05 (0.07), residues: 3887 sheet: -1.45 (0.08), residues: 3354 loop : -3.31 (0.05), residues: 8047 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.047 0.009 TRPFK 93 HIS 0.030 0.004 HISJd 146 PHE 0.042 0.007 PHELK 105 TYR 0.069 0.007 TYRIC 94 ARG 0.032 0.003 ARGJD 105 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30576 Ramachandran restraints generated. 15288 Oldfield, 0 Emsley, 15288 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30576 Ramachandran restraints generated. 15288 Oldfield, 0 Emsley, 15288 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1036 residues out of total 9399 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 1000 time to evaluate : 8.014 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: AD 52 MET cc_start: -0.1677 (ptp) cc_final: -0.2496 (mtt) REVERT: AD 55 MET cc_start: 0.3938 (tpp) cc_final: 0.3547 (ttp) REVERT: Ad 52 MET cc_start: 0.7232 (mmp) cc_final: 0.6668 (mmt) REVERT: BC 220 MET cc_start: 0.6246 (mtt) cc_final: 0.5625 (ttt) REVERT: BH 355 MET cc_start: 0.6998 (mmm) cc_final: 0.6267 (ttm) REVERT: CC 153 MET cc_start: 0.8363 (ttm) cc_final: 0.7603 (tpp) REVERT: CC 220 MET cc_start: 0.3396 (mtt) cc_final: 0.3129 (ttt) REVERT: CD 40 LYS cc_start: 0.7508 (tttt) cc_final: 0.7225 (mttt) REVERT: Cd 48 VAL cc_start: 0.7714 (p) cc_final: 0.7501 (m) REVERT: DC 175 ILE cc_start: 0.8892 (pt) cc_final: 0.8635 (pt) REVERT: DH 358 LYS cc_start: 0.8453 (pttp) cc_final: 0.8152 (mptt) REVERT: DK 65 ILE cc_start: 0.7707 (mm) cc_final: 0.7440 (mt) REVERT: EC 175 ILE cc_start: 0.8584 (pt) cc_final: 0.8264 (pt) REVERT: EC 203 LYS cc_start: 0.8365 (mptt) cc_final: 0.7926 (ttpp) REVERT: EC 220 MET cc_start: 0.2640 (mtt) cc_final: 0.1910 (ttt) REVERT: EC 259 SER cc_start: 0.5897 (p) cc_final: 0.5639 (m) REVERT: ED 69 ASN cc_start: 0.4391 (t0) cc_final: 0.3928 (m110) REVERT: EH 341 GLN cc_start: 0.8399 (mm-40) cc_final: 0.8176 (tm-30) REVERT: FD 48 VAL cc_start: 0.8314 (p) cc_final: 0.8048 (m) REVERT: FD 54 GLU cc_start: 0.8759 (pm20) cc_final: 0.8491 (pm20) REVERT: FD 55 MET cc_start: 0.8221 (ppp) cc_final: 0.6451 (mtt) REVERT: Fd 58 VAL cc_start: 0.8130 (p) cc_final: 0.7807 (m) REVERT: GC 220 MET cc_start: 0.6002 (mtt) cc_final: 0.5746 (mtt) REVERT: GD 54 GLU cc_start: 0.9207 (mp0) cc_final: 0.9005 (pp20) REVERT: GH 358 LYS cc_start: 0.7088 (pttp) cc_final: 0.6808 (mmtt) REVERT: GK 56 MET cc_start: 0.5373 (ttp) cc_final: 0.4964 (tmm) REVERT: HC 75 ARG cc_start: 0.9121 (tpt170) cc_final: 0.8793 (tmt-80) REVERT: HC 99 LEU cc_start: 0.8093 (mt) cc_final: 0.7849 (mt) REVERT: HD 40 LYS cc_start: 0.6192 (tttp) cc_final: 0.5955 (mttt) REVERT: HH 358 LYS cc_start: 0.7370 (pttp) cc_final: 0.6732 (mmtt) REVERT: Hd 36 ASP cc_start: 0.7728 (p0) cc_final: 0.7514 (m-30) REVERT: IC 75 ARG cc_start: 0.9423 (tpt170) cc_final: 0.9207 (tpp-160) REVERT: IC 79 ILE cc_start: 0.8110 (tp) cc_final: 0.7508 (tt) REVERT: IH 329 MET cc_start: 0.1102 (tpt) cc_final: -0.1191 (tpp) REVERT: IK 102 ILE cc_start: 0.9390 (mt) cc_final: 0.9152 (mt) REVERT: Id 41 LEU cc_start: 0.6772 (mt) cc_final: 0.6385 (mt) REVERT: Id 86 ASP cc_start: 0.8831 (p0) cc_final: 0.8470 (m-30) REVERT: JK 114 ILE cc_start: 0.8460 (mt) cc_final: 0.8202 (mm) REVERT: KD 35 ASP cc_start: 0.8402 (t0) cc_final: 0.7839 (t0) REVERT: KH 353 LYS cc_start: 0.8452 (tmtt) cc_final: 0.8220 (tppt) REVERT: LC 136 LYS cc_start: 0.7384 (mtmm) cc_final: 0.6639 (tptp) REVERT: LC 209 MET cc_start: 0.4971 (ptp) cc_final: 0.4769 (ptt) REVERT: LC 247 LEU cc_start: 0.8878 (mp) cc_final: 0.8499 (tp) REVERT: LH 353 LYS cc_start: 0.8362 (tmtt) cc_final: 0.8152 (tptt) REVERT: LH 355 MET cc_start: -0.1072 (mmm) cc_final: -0.1601 (ttt) REVERT: MD 134 ASP cc_start: 0.7381 (t0) cc_final: 0.7179 (t0) REVERT: MH 355 MET cc_start: -0.0534 (mmm) cc_final: -0.0965 (ttm) REVERT: MK 57 MET cc_start: 0.7255 (mpp) cc_final: 0.6420 (ptm) REVERT: MK 109 PHE cc_start: 0.6812 (m-80) cc_final: 0.6567 (m-80) REVERT: BA 119 TYR cc_start: 0.6390 (OUTLIER) cc_final: 0.5190 (m-80) REVERT: CA 119 TYR cc_start: 0.4632 (OUTLIER) cc_final: 0.4190 (m-80) REVERT: CA 189 MET cc_start: 0.3456 (mmp) cc_final: 0.2157 (ptt) REVERT: DA 189 MET cc_start: 0.4206 (mmp) cc_final: 0.3777 (ptt) REVERT: DA 203 LEU cc_start: 0.4713 (mp) cc_final: 0.4280 (mt) REVERT: EA 115 GLN cc_start: 0.5156 (tt0) cc_final: 0.4731 (mm110) REVERT: EA 189 MET cc_start: 0.6090 (mmp) cc_final: 0.5254 (ptt) REVERT: EA 190 MET cc_start: 0.3694 (ppp) cc_final: 0.2024 (mmm) REVERT: FA 190 MET cc_start: 0.4194 (ppp) cc_final: 0.3469 (ttt) REVERT: GA 133 PHE cc_start: 0.7401 (m-80) cc_final: 0.7135 (m-80) REVERT: HA 134 MET cc_start: 0.6702 (mpp) cc_final: 0.6469 (mpp) REVERT: IA 229 ILE cc_start: 0.8662 (mm) cc_final: 0.8460 (mm) REVERT: JA 134 MET cc_start: 0.9214 (mpp) cc_final: 0.8980 (mpp) REVERT: KA 177 HIS cc_start: 0.8867 (t70) cc_final: 0.8661 (t70) REVERT: KA 180 LYS cc_start: 0.8655 (mtmm) cc_final: 0.8250 (pttt) REVERT: LA 134 MET cc_start: 0.8115 (mpp) cc_final: 0.7873 (mpp) REVERT: LA 177 HIS cc_start: 0.7899 (t70) cc_final: 0.7564 (t70) REVERT: QA 134 MET cc_start: 0.7822 (mpp) cc_final: 0.6766 (tpt) REVERT: QA 177 HIS cc_start: 0.7776 (t70) cc_final: 0.7395 (t70) REVERT: QA 178 LYS cc_start: 0.1048 (mtmt) cc_final: 0.0707 (mtpt) outliers start: 36 outliers final: 1 residues processed: 1028 average time/residue: 0.9805 time to fit residues: 1679.8874 Evaluate side-chains 541 residues out of total 9399 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 538 time to evaluate : 7.192 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1495 random chunks: chunk 1262 optimal weight: 7.9990 chunk 1133 optimal weight: 5.9990 chunk 628 optimal weight: 8.9990 chunk 387 optimal weight: 0.9990 chunk 764 optimal weight: 5.9990 chunk 605 optimal weight: 7.9990 chunk 1171 optimal weight: 1.9990 chunk 453 optimal weight: 8.9990 chunk 712 optimal weight: 9.9990 chunk 872 optimal weight: 0.9990 chunk 1357 optimal weight: 8.9990 overall best weight: 3.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** AC 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 139 HIS AC 149 GLN AK 147 GLN Ad 32 ASN ** Ad 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ad 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BC 149 GLN Bd 32 ASN ** CC 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CC 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CC 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CC 139 HIS CC 149 GLN CK 147 GLN Cd 32 ASN ** DC 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DK 147 GLN ** Dd 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** EC 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** EC 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** EC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ED 103 HIS ** ED 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FC 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** FC 149 GLN ** GC 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** GC 149 GLN ** HC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** HC 241 HIS IC 86 GLN ** IC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Id 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Id 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** JC 82 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** JC 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** JC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** JH 351 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Jd 78 ASN ** KC 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** KC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** KD 138 GLN KD 152 GLN ** LC 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** LC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** LD 152 GLN LH 351 HIS Ld 103 HIS Ld 152 GLN ** MC 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** MC 139 HIS ** MC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** MK 147 GLN Md 32 ASN ** Md 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 221 HIS CA 177 HIS EA 177 HIS QA 221 HIS Total number of N/Q/H flips: 30 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4932 moved from start: 0.2973 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.140 110734 Z= 0.306 Angle : 0.778 10.644 151086 Z= 0.429 Chirality : 0.047 0.370 18187 Planarity : 0.006 0.130 19721 Dihedral : 7.028 43.846 16471 Min Nonbonded Distance : 2.047 Molprobity Statistics. All-atom Clashscore : 23.57 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.25 % Favored : 91.75 % Rotamer: Outliers : 0.76 % Allowed : 7.72 % Favored : 91.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % 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: -3.15 (0.06), residues: 15288 helix: -0.73 (0.07), residues: 3861 sheet: -1.45 (0.08), residues: 3315 loop : -3.19 (0.05), residues: 8112 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.002 TRPHH 350 HIS 0.013 0.001 HISIH 351 PHE 0.031 0.002 PHECK 105 TYR 0.026 0.002 TYRAC 150 ARG 0.036 0.001 ARGBK 179 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30576 Ramachandran restraints generated. 15288 Oldfield, 0 Emsley, 15288 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30576 Ramachandran restraints generated. 15288 Oldfield, 0 Emsley, 15288 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 825 residues out of total 9399 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 71 poor density : 754 time to evaluate : 8.185 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 81 GLU cc_start: 0.5952 (OUTLIER) cc_final: 0.5561 (pm20) REVERT: AD 55 MET cc_start: 0.4776 (tpp) cc_final: 0.4265 (ttp) REVERT: Ad 52 MET cc_start: 0.8059 (mmp) cc_final: 0.7656 (mmt) REVERT: BC 220 MET cc_start: 0.6580 (mtt) cc_final: 0.5893 (ttt) REVERT: BD 131 ILE cc_start: 0.1527 (mt) cc_final: 0.1043 (mm) REVERT: BH 355 MET cc_start: 0.6542 (mmm) cc_final: 0.5566 (ttm) REVERT: CC 81 GLU cc_start: 0.8673 (OUTLIER) cc_final: 0.8242 (pm20) REVERT: CC 153 MET cc_start: 0.8404 (ttm) cc_final: 0.8186 (ttt) REVERT: CC 179 TYR cc_start: 0.9511 (m-80) cc_final: 0.9218 (m-10) REVERT: CD 52 MET cc_start: 0.1438 (mtm) cc_final: 0.1203 (ptp) REVERT: CD 55 MET cc_start: 0.8070 (mtp) cc_final: 0.7576 (tmm) REVERT: CD 130 GLU cc_start: 0.4623 (mp0) cc_final: 0.4059 (mp0) REVERT: CH 350 TRP cc_start: 0.4908 (t60) cc_final: 0.4612 (t60) REVERT: CH 355 MET cc_start: 0.6494 (mmp) cc_final: 0.6250 (mmm) REVERT: Cd 55 MET cc_start: 0.4872 (tpt) cc_final: 0.4510 (tpt) REVERT: DC 153 MET cc_start: 0.7110 (ttm) cc_final: 0.6844 (ttt) REVERT: DC 175 ILE cc_start: 0.8613 (pt) cc_final: 0.8314 (pt) REVERT: DC 179 TYR cc_start: 0.9602 (m-80) cc_final: 0.9368 (m-80) REVERT: DC 218 MET cc_start: 0.8871 (mmp) cc_final: 0.7722 (tmm) REVERT: DC 220 MET cc_start: -0.3626 (ttt) cc_final: -0.4449 (ttt) REVERT: DH 329 MET cc_start: 0.8203 (tpt) cc_final: 0.7873 (tpt) REVERT: Dd 55 MET cc_start: 0.6418 (ttt) cc_final: 0.5921 (ttt) REVERT: EC 94 TYR cc_start: 0.7103 (m-10) cc_final: 0.6898 (m-80) REVERT: EC 175 ILE cc_start: 0.8233 (pt) cc_final: 0.7683 (pt) REVERT: EC 179 TYR cc_start: 0.9367 (m-80) cc_final: 0.8997 (m-80) REVERT: EC 203 LYS cc_start: 0.8452 (OUTLIER) cc_final: 0.8191 (ttpp) REVERT: EC 220 MET cc_start: 0.2573 (mtt) cc_final: 0.1880 (ttt) REVERT: ED 55 MET cc_start: 0.6336 (mmp) cc_final: 0.6112 (mmt) REVERT: EH 329 MET cc_start: 0.8258 (tpt) cc_final: 0.7876 (tpp) REVERT: EH 341 GLN cc_start: 0.8780 (mm-40) cc_final: 0.8375 (tm-30) REVERT: Ed 55 MET cc_start: 0.6536 (ptt) cc_final: 0.6199 (ptt) REVERT: FC 220 MET cc_start: 0.3769 (mtt) cc_final: 0.2664 (ttp) REVERT: FD 48 VAL cc_start: 0.8596 (p) cc_final: 0.8346 (m) REVERT: FD 54 GLU cc_start: 0.8716 (OUTLIER) cc_final: 0.8484 (tm-30) REVERT: FD 55 MET cc_start: 0.8794 (ppp) cc_final: 0.7016 (mtm) REVERT: FH 329 MET cc_start: 0.3096 (tpt) cc_final: 0.2591 (tpp) REVERT: Fd 43 GLU cc_start: 0.3357 (OUTLIER) cc_final: 0.2732 (mm-30) REVERT: Fd 52 MET cc_start: 0.6844 (tmm) cc_final: 0.6380 (tmm) REVERT: GC 153 MET cc_start: 0.7397 (tpp) cc_final: 0.7045 (mmt) REVERT: GC 181 GLU cc_start: 0.8901 (mm-30) cc_final: 0.8606 (mm-30) REVERT: GD 54 GLU cc_start: 0.9226 (mp0) cc_final: 0.8851 (tm-30) REVERT: GD 55 MET cc_start: 0.8611 (tmm) cc_final: 0.7782 (tmm) REVERT: GH 329 MET cc_start: 0.0318 (tpt) cc_final: -0.0137 (tpp) REVERT: GH 358 LYS cc_start: 0.7478 (pttp) cc_final: 0.7090 (mptt) REVERT: GK 57 MET cc_start: 0.2697 (ptp) cc_final: 0.2068 (ptp) REVERT: HC 78 ILE cc_start: 0.8163 (mm) cc_final: 0.7845 (mt) REVERT: HC 181 GLU cc_start: 0.8785 (mm-30) cc_final: 0.8242 (mm-30) REVERT: HC 185 LYS cc_start: 0.9294 (mtmm) cc_final: 0.9079 (mmtt) REVERT: HC 203 LYS cc_start: 0.3600 (OUTLIER) cc_final: 0.2642 (mmmt) REVERT: HC 209 MET cc_start: 0.9017 (mpp) cc_final: 0.8751 (mpp) REVERT: HC 218 MET cc_start: 0.9118 (mpp) cc_final: 0.8766 (mmp) REVERT: HH 312 MET cc_start: 0.4364 (mtt) cc_final: 0.3918 (mpp) REVERT: HH 340 MET cc_start: 0.4668 (tpt) cc_final: 0.4289 (tpt) REVERT: HH 358 LYS cc_start: 0.7126 (pttp) cc_final: 0.6568 (mmtt) REVERT: HK 57 MET cc_start: 0.5775 (mpp) cc_final: 0.5541 (mpp) REVERT: Hd 43 GLU cc_start: 0.4986 (OUTLIER) cc_final: 0.4702 (mm-30) REVERT: Hd 55 MET cc_start: 0.2691 (tpp) cc_final: 0.2060 (tpt) REVERT: IC 89 ASN cc_start: 0.9172 (m110) cc_final: 0.8756 (t0) REVERT: IC 181 GLU cc_start: 0.8596 (mm-30) cc_final: 0.8106 (mm-30) REVERT: IC 192 ASN cc_start: 0.9322 (t0) cc_final: 0.8418 (t0) REVERT: IC 203 LYS cc_start: 0.1277 (OUTLIER) cc_final: 0.0292 (mmtp) REVERT: IC 218 MET cc_start: 0.8486 (mpp) cc_final: 0.8248 (mmt) REVERT: ID 54 GLU cc_start: 0.8798 (pm20) cc_final: 0.8223 (pm20) REVERT: IH 329 MET cc_start: 0.4311 (tpt) cc_final: 0.3164 (tpt) REVERT: IH 355 MET cc_start: 0.8436 (tpt) cc_final: 0.7961 (tpt) REVERT: IK 123 TYR cc_start: 0.9203 (t80) cc_final: 0.8951 (t80) REVERT: Id 36 ASP cc_start: 0.8469 (p0) cc_final: 0.8003 (p0) REVERT: Id 86 ASP cc_start: 0.8625 (p0) cc_final: 0.8184 (m-30) REVERT: JC 203 LYS cc_start: 0.0696 (OUTLIER) cc_final: 0.0063 (mmtt) REVERT: JC 210 ILE cc_start: 0.7794 (mt) cc_final: 0.7540 (mt) REVERT: JH 312 MET cc_start: 0.8276 (mtt) cc_final: 0.7802 (mmt) REVERT: JH 329 MET cc_start: 0.7065 (mmp) cc_final: 0.5024 (mmp) REVERT: Jd 78 ASN cc_start: 0.8387 (OUTLIER) cc_final: 0.8153 (t0) REVERT: KH 340 MET cc_start: 0.8076 (tpp) cc_final: 0.7652 (tpt) REVERT: KH 353 LYS cc_start: 0.8739 (tmtt) cc_final: 0.8404 (tppt) REVERT: LC 136 LYS cc_start: 0.7286 (mtmm) cc_final: 0.6782 (tptp) REVERT: LK 109 PHE cc_start: 0.7153 (m-80) cc_final: 0.6774 (m-80) REVERT: MC 81 GLU cc_start: 0.5406 (OUTLIER) cc_final: 0.5063 (pm20) REVERT: MC 94 TYR cc_start: 0.6276 (m-10) cc_final: 0.5971 (m-10) REVERT: MC 247 LEU cc_start: 0.8666 (mp) cc_final: 0.8090 (tp) REVERT: MK 57 MET cc_start: 0.7710 (mpp) cc_final: 0.7242 (ptt) REVERT: MK 109 PHE cc_start: 0.7221 (m-80) cc_final: 0.6975 (m-80) REVERT: Md 100 LYS cc_start: 0.6193 (pptt) cc_final: 0.5986 (pptt) REVERT: Md 105 ARG cc_start: 0.6335 (ttp80) cc_final: 0.6051 (ttt180) REVERT: AA 119 TYR cc_start: 0.7504 (t80) cc_final: 0.6537 (t80) REVERT: BA 189 MET cc_start: 0.2775 (mmt) cc_final: 0.2379 (mmt) REVERT: CA 189 MET cc_start: 0.4441 (mmp) cc_final: 0.2782 (ptt) REVERT: DA 189 MET cc_start: 0.6376 (mmp) cc_final: 0.5565 (ptt) REVERT: EA 115 GLN cc_start: 0.5176 (tt0) cc_final: 0.4546 (tp40) REVERT: EA 189 MET cc_start: 0.7611 (mmp) cc_final: 0.7279 (mtt) REVERT: FA 133 PHE cc_start: 0.7902 (m-80) cc_final: 0.7628 (m-80) REVERT: GA 133 PHE cc_start: 0.7373 (m-80) cc_final: 0.7026 (m-80) REVERT: GA 190 MET cc_start: 0.5585 (ttt) cc_final: 0.5381 (ttt) REVERT: IA 189 MET cc_start: 0.9670 (mmp) cc_final: 0.9273 (mmm) REVERT: JA 127 ILE cc_start: 0.8020 (mm) cc_final: 0.7683 (mm) REVERT: KA 180 LYS cc_start: 0.8753 (mtmm) cc_final: 0.8347 (pttt) REVERT: QA 134 MET cc_start: 0.7594 (mpp) cc_final: 0.6414 (tpt) outliers start: 71 outliers final: 19 residues processed: 817 average time/residue: 0.9734 time to fit residues: 1345.7650 Evaluate side-chains 555 residues out of total 9399 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 525 time to evaluate : 8.075 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1495 random chunks: chunk 754 optimal weight: 10.0000 chunk 421 optimal weight: 0.9990 chunk 1129 optimal weight: 7.9990 chunk 924 optimal weight: 4.9990 chunk 374 optimal weight: 10.0000 chunk 1360 optimal weight: 2.9990 chunk 1469 optimal weight: 9.9990 chunk 1211 optimal weight: 0.9990 chunk 1348 optimal weight: 2.9990 chunk 463 optimal weight: 9.9990 chunk 1091 optimal weight: 40.0000 overall best weight: 2.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AC 149 GLN AH 283 HIS Ad 32 ASN ** Ad 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ad 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BC 149 GLN BD 31 ASN BD 138 GLN ** CC 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** CC 139 HIS CC 149 GLN CD 75 ASN Cd 32 ASN ** DC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DH 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Dd 103 HIS ** EC 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** EC 149 GLN ** ED 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** EH 336 HIS EK 147 GLN ** FC 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** FC 149 GLN FC 192 ASN FK 147 GLN ** GC 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** GC 149 GLN GD 146 HIS GH 317 ASN Gd 31 ASN ** Gd 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** HC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** HD 78 ASN ** IC 82 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** IC 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** IC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** IC 186 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Id 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** JC 82 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** JC 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** JC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** JD 78 ASN ** JH 351 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Jd 103 HIS ** KC 82 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** KC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Kd 31 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** LC 149 GLN LK 72 GLN ** MC 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** MC 149 GLN ** MD 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** MK 147 GLN ** Md 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CA 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CA 177 HIS CA 185 GLN FA 177 HIS Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5179 moved from start: 0.4362 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.101 110734 Z= 0.253 Angle : 0.714 14.463 151086 Z= 0.390 Chirality : 0.046 0.384 18187 Planarity : 0.005 0.075 19721 Dihedral : 6.170 32.169 16471 Min Nonbonded Distance : 1.979 Molprobity Statistics. All-atom Clashscore : 21.71 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.58 % Favored : 91.42 % Rotamer: Outliers : 0.21 % Allowed : 6.55 % Favored : 93.23 % 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: -2.82 (0.06), residues: 15288 helix: -0.16 (0.08), residues: 3874 sheet: -1.70 (0.08), residues: 3848 loop : -2.96 (0.06), residues: 7566 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.069 0.002 TRPIC 184 HIS 0.009 0.001 HISIH 351 PHE 0.033 0.002 PHEGC 206 TYR 0.031 0.002 TYREC 212 ARG 0.022 0.001 ARGDC 75 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30576 Ramachandran restraints generated. 15288 Oldfield, 0 Emsley, 15288 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30576 Ramachandran restraints generated. 15288 Oldfield, 0 Emsley, 15288 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 716 residues out of total 9399 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 696 time to evaluate : 8.060 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: Ad 52 MET cc_start: 0.8469 (mmp) cc_final: 0.7740 (mmm) REVERT: BC 220 MET cc_start: 0.6736 (mtt) cc_final: 0.6042 (ttt) REVERT: BD 40 LYS cc_start: 0.8273 (mttt) cc_final: 0.7797 (tptp) REVERT: BD 52 MET cc_start: -0.1315 (mtt) cc_final: -0.2444 (mtt) REVERT: BH 355 MET cc_start: 0.6418 (mmm) cc_final: 0.5405 (ttm) REVERT: Bd 52 MET cc_start: 0.7740 (mtt) cc_final: 0.6752 (mmp) REVERT: Bd 55 MET cc_start: 0.4178 (tpt) cc_final: 0.3704 (tpt) REVERT: CC 179 TYR cc_start: 0.9473 (m-80) cc_final: 0.9192 (m-10) REVERT: CD 55 MET cc_start: 0.8018 (mtp) cc_final: 0.7799 (mmm) REVERT: CH 329 MET cc_start: 0.5745 (ttt) cc_final: 0.5475 (ttt) REVERT: CH 333 ASP cc_start: 0.7842 (t70) cc_final: 0.7516 (p0) REVERT: DC 153 MET cc_start: 0.7598 (ttm) cc_final: 0.6989 (ttt) REVERT: DH 329 MET cc_start: 0.8048 (tpt) cc_final: 0.7558 (tpt) REVERT: Dd 43 GLU cc_start: 0.4866 (OUTLIER) cc_final: 0.4551 (mt-10) REVERT: Dd 55 MET cc_start: 0.6739 (ttt) cc_final: 0.6454 (ttt) REVERT: EC 179 TYR cc_start: 0.9418 (m-80) cc_final: 0.9099 (m-80) REVERT: EC 206 PHE cc_start: 0.7849 (t80) cc_final: 0.7645 (t80) REVERT: EC 218 MET cc_start: 0.6928 (tpt) cc_final: 0.6610 (tpt) REVERT: EC 220 MET cc_start: 0.1122 (mtt) cc_final: 0.0856 (ttt) REVERT: ED 55 MET cc_start: 0.6871 (mmt) cc_final: 0.6613 (mmt) REVERT: EH 329 MET cc_start: 0.8385 (tpt) cc_final: 0.7957 (tpt) REVERT: EH 341 GLN cc_start: 0.8671 (mm-40) cc_final: 0.8426 (tm-30) REVERT: Ed 43 GLU cc_start: 0.3687 (OUTLIER) cc_final: 0.3336 (mt-10) REVERT: Ed 55 MET cc_start: 0.7264 (ptt) cc_final: 0.6713 (ptm) REVERT: FC 153 MET cc_start: 0.6510 (mmt) cc_final: 0.5936 (mmt) REVERT: FC 192 ASN cc_start: 0.8604 (m110) cc_final: 0.8355 (m-40) REVERT: FC 220 MET cc_start: 0.3869 (mtt) cc_final: 0.2690 (ttt) REVERT: FD 54 GLU cc_start: 0.8902 (pm20) cc_final: 0.8635 (tm-30) REVERT: FH 329 MET cc_start: 0.4279 (tpt) cc_final: 0.4005 (tpp) REVERT: FH 341 GLN cc_start: 0.8157 (mm-40) cc_final: 0.7308 (tm-30) REVERT: FH 342 LYS cc_start: 0.3669 (pptt) cc_final: 0.2755 (pptt) REVERT: GC 90 LEU cc_start: 0.8326 (mt) cc_final: 0.7655 (mt) REVERT: GC 153 MET cc_start: 0.7860 (tpp) cc_final: 0.7609 (tpp) REVERT: GC 181 GLU cc_start: 0.8950 (mm-30) cc_final: 0.8572 (mm-30) REVERT: GC 185 LYS cc_start: 0.9485 (mptt) cc_final: 0.9214 (mmtt) REVERT: GD 43 GLU cc_start: 0.8056 (mt-10) cc_final: 0.7359 (pt0) REVERT: GD 54 GLU cc_start: 0.9363 (mp0) cc_final: 0.9106 (tm-30) REVERT: GD 55 MET cc_start: 0.9105 (tmm) cc_final: 0.8444 (tmm) REVERT: GH 358 LYS cc_start: 0.7693 (pttp) cc_final: 0.7272 (mmtp) REVERT: HC 75 ARG cc_start: 0.9095 (tpt170) cc_final: 0.8671 (tpt170) REVERT: HC 79 ILE cc_start: 0.7008 (pt) cc_final: 0.6527 (pt) REVERT: HC 86 GLN cc_start: 0.8868 (tt0) cc_final: 0.8372 (tp-100) REVERT: HC 90 LEU cc_start: 0.9187 (mt) cc_final: 0.8418 (mt) REVERT: HC 188 ILE cc_start: 0.8802 (mm) cc_final: 0.8147 (mm) REVERT: HC 192 ASN cc_start: 0.9337 (t0) cc_final: 0.8769 (m110) REVERT: HC 209 MET cc_start: 0.8993 (mpp) cc_final: 0.8766 (mpp) REVERT: HC 218 MET cc_start: 0.9200 (mpp) cc_final: 0.8901 (mmp) REVERT: HD 125 ASP cc_start: 0.7948 (t0) cc_final: 0.7099 (m-30) REVERT: HH 302 ASP cc_start: 0.9375 (t70) cc_final: 0.8815 (p0) REVERT: HH 312 MET cc_start: 0.4271 (mtt) cc_final: 0.3749 (mtt) REVERT: HH 329 MET cc_start: 0.2426 (tpp) cc_final: 0.2133 (tpp) REVERT: HH 340 MET cc_start: 0.4950 (tpt) cc_final: 0.4749 (tpp) REVERT: HH 358 LYS cc_start: 0.7492 (pttp) cc_final: 0.6812 (mmtt) REVERT: HK 57 MET cc_start: 0.6961 (mpp) cc_final: 0.6722 (mpp) REVERT: Hd 98 ILE cc_start: 0.8702 (mm) cc_final: 0.8469 (tp) REVERT: IC 89 ASN cc_start: 0.9114 (m110) cc_final: 0.8769 (t0) REVERT: IC 218 MET cc_start: 0.8745 (mpp) cc_final: 0.8361 (mmt) REVERT: IH 312 MET cc_start: 0.6306 (mtt) cc_final: 0.5489 (mpp) REVERT: IH 329 MET cc_start: 0.5180 (tpt) cc_final: 0.4537 (tpt) REVERT: IK 123 TYR cc_start: 0.9229 (t80) cc_final: 0.8912 (t80) REVERT: JH 312 MET cc_start: 0.7893 (mtt) cc_final: 0.7388 (mmt) REVERT: JH 329 MET cc_start: 0.8085 (mmp) cc_final: 0.7440 (mmp) REVERT: JH 340 MET cc_start: 0.7581 (tpp) cc_final: 0.7024 (tpt) REVERT: KH 340 MET cc_start: 0.8134 (tpp) cc_final: 0.7832 (tpt) REVERT: KH 353 LYS cc_start: 0.8814 (tmtt) cc_final: 0.8417 (tppt) REVERT: Kd 32 ASN cc_start: 0.9232 (t0) cc_final: 0.8936 (p0) REVERT: Kd 93 GLU cc_start: 0.7853 (pt0) cc_final: 0.7451 (pm20) REVERT: Kd 131 ILE cc_start: 0.7853 (mt) cc_final: 0.7605 (mt) REVERT: Kd 135 ILE cc_start: 0.8818 (tt) cc_final: 0.8530 (pt) REVERT: LK 109 PHE cc_start: 0.6958 (m-80) cc_final: 0.6504 (m-80) REVERT: MC 94 TYR cc_start: 0.6660 (m-10) cc_final: 0.6330 (m-10) REVERT: MC 247 LEU cc_start: 0.8758 (mp) cc_final: 0.8162 (tp) REVERT: MD 124 LYS cc_start: 0.8775 (ptmm) cc_final: 0.8213 (mmtt) REVERT: MK 57 MET cc_start: 0.7815 (mpp) cc_final: 0.7318 (ptt) REVERT: MK 109 PHE cc_start: 0.7324 (m-80) cc_final: 0.7090 (m-80) REVERT: Md 32 ASN cc_start: 0.6923 (m-40) cc_final: 0.6716 (m-40) REVERT: Md 52 MET cc_start: 0.8804 (tmm) cc_final: 0.8346 (tmm) REVERT: Md 105 ARG cc_start: 0.6361 (ttp80) cc_final: 0.6070 (ttt180) REVERT: CA 189 MET cc_start: 0.5718 (mmp) cc_final: 0.4554 (ptt) REVERT: DA 189 MET cc_start: 0.7299 (mmp) cc_final: 0.7018 (mtp) REVERT: EA 115 GLN cc_start: 0.5999 (tt0) cc_final: 0.5194 (tp40) REVERT: EA 126 ILE cc_start: 0.8386 (mt) cc_final: 0.8149 (mp) REVERT: EA 189 MET cc_start: 0.8096 (mmp) cc_final: 0.7783 (mtt) REVERT: FA 115 GLN cc_start: 0.8483 (mm110) cc_final: 0.8280 (mm-40) REVERT: FA 126 ILE cc_start: 0.8946 (mp) cc_final: 0.8650 (mp) REVERT: FA 189 MET cc_start: 0.8524 (mmp) cc_final: 0.7478 (ptt) REVERT: FA 228 ARG cc_start: 0.4381 (mtt180) cc_final: 0.3334 (tpp-160) REVERT: GA 133 PHE cc_start: 0.7085 (m-80) cc_final: 0.6476 (m-80) REVERT: GA 134 MET cc_start: 0.4012 (mpp) cc_final: 0.3430 (mpp) REVERT: GA 190 MET cc_start: 0.6956 (ttt) cc_final: 0.6742 (ttt) REVERT: GA 219 ILE cc_start: 0.6647 (tp) cc_final: 0.6286 (tt) REVERT: HA 127 ILE cc_start: 0.9116 (mp) cc_final: 0.8877 (mp) REVERT: HA 134 MET cc_start: 0.7600 (mpp) cc_final: 0.7322 (mpp) REVERT: HA 189 MET cc_start: 0.9570 (mmp) cc_final: 0.9323 (mmm) REVERT: IA 189 MET cc_start: 0.9661 (mmp) cc_final: 0.9196 (mmm) REVERT: KA 177 HIS cc_start: 0.8704 (t70) cc_final: 0.8447 (t70) REVERT: KA 180 LYS cc_start: 0.8858 (mtmm) cc_final: 0.8460 (pttt) REVERT: QA 134 MET cc_start: 0.7963 (mpp) cc_final: 0.7099 (tpt) outliers start: 20 outliers final: 7 residues processed: 713 average time/residue: 0.9803 time to fit residues: 1197.2152 Evaluate side-chains 529 residues out of total 9399 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 520 time to evaluate : 8.062 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1495 random chunks: chunk 1343 optimal weight: 0.0670 chunk 1022 optimal weight: 5.9990 chunk 705 optimal weight: 20.0000 chunk 150 optimal weight: 2.9990 chunk 649 optimal weight: 5.9990 chunk 913 optimal weight: 1.9990 chunk 1364 optimal weight: 6.9990 chunk 1445 optimal weight: 4.9990 chunk 713 optimal weight: 9.9990 chunk 1293 optimal weight: 30.0000 chunk 389 optimal weight: 30.0000 overall best weight: 3.2126 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AD 146 HIS Ad 32 ASN ** Ad 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ad 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BC 103 HIS ** CC 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** CC 139 HIS ** DC 82 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DD 75 ASN DD 103 HIS ** DH 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DK 72 GLN DK 147 GLN ** EC 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** EC 149 GLN ED 138 GLN ** FC 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** FC 149 GLN FH 283 HIS GC 89 ASN GC 149 GLN GD 138 GLN GH 283 HIS Gd 32 ASN ** Gd 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** HC 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** HC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Hd 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** IC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Id 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** JC 103 HIS ** JH 351 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** KC 82 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** KC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Kd 31 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** LC 149 GLN LH 351 HIS LK 147 GLN ** Ld 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** MD 146 HIS ** MD 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** MH 351 HIS ** Md 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CA 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CA 177 HIS DA 149 ASN ** DA 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DA 185 GLN EA 185 GLN ** GA 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** HA 226 ASN LA 149 ASN Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5506 moved from start: 0.5890 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.092 110734 Z= 0.275 Angle : 0.723 13.531 151086 Z= 0.393 Chirality : 0.046 0.302 18187 Planarity : 0.005 0.117 19721 Dihedral : 5.911 36.250 16471 Min Nonbonded Distance : 2.015 Molprobity Statistics. All-atom Clashscore : 24.56 Ramachandran Plot: Outliers : 0.01 % Allowed : 7.64 % Favored : 92.35 % Rotamer: Outliers : 0.09 % Allowed : 5.27 % Favored : 94.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.17 % 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: -2.73 (0.06), residues: 15288 helix: -0.11 (0.08), residues: 3913 sheet: -1.69 (0.08), residues: 3757 loop : -2.86 (0.06), residues: 7618 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.003 TRPMC 147 HIS 0.012 0.001 HISIA 177 PHE 0.038 0.002 PHEGC 206 TYR 0.048 0.002 TYRGC 179 ARG 0.013 0.001 ARGGd 82 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30576 Ramachandran restraints generated. 15288 Oldfield, 0 Emsley, 15288 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30576 Ramachandran restraints generated. 15288 Oldfield, 0 Emsley, 15288 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 698 residues out of total 9399 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 690 time to evaluate : 10.047 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: BC 220 MET cc_start: 0.7152 (mtt) cc_final: 0.6358 (ttt) REVERT: BD 40 LYS cc_start: 0.8834 (mttt) cc_final: 0.8298 (tptp) REVERT: BD 131 ILE cc_start: 0.6289 (mt) cc_final: 0.6019 (mm) REVERT: BH 355 MET cc_start: 0.6655 (mmm) cc_final: 0.5362 (ttm) REVERT: Bd 48 VAL cc_start: 0.8878 (t) cc_final: 0.8645 (p) REVERT: Bd 52 MET cc_start: 0.7862 (mtt) cc_final: 0.7538 (mmt) REVERT: CC 153 MET cc_start: 0.7457 (ttt) cc_final: 0.7036 (ttt) REVERT: CD 55 MET cc_start: 0.8204 (mtp) cc_final: 0.7956 (mmt) REVERT: CH 329 MET cc_start: 0.6562 (ttt) cc_final: 0.6150 (ttt) REVERT: CH 333 ASP cc_start: 0.8316 (t70) cc_final: 0.8021 (p0) REVERT: DC 179 TYR cc_start: 0.9795 (m-10) cc_final: 0.9545 (m-80) REVERT: DC 209 MET cc_start: 0.7922 (pmm) cc_final: 0.7722 (pmm) REVERT: EC 153 MET cc_start: 0.6925 (mmt) cc_final: 0.6066 (tpp) REVERT: EC 179 TYR cc_start: 0.9520 (m-80) cc_final: 0.9199 (m-80) REVERT: EC 206 PHE cc_start: 0.8258 (t80) cc_final: 0.8056 (t80) REVERT: EC 209 MET cc_start: 0.7034 (pmm) cc_final: 0.6776 (pmm) REVERT: EC 218 MET cc_start: 0.7382 (tpt) cc_final: 0.7119 (tpt) REVERT: EC 220 MET cc_start: 0.3237 (mtt) cc_final: 0.2650 (ttt) REVERT: ED 138 GLN cc_start: 0.7283 (OUTLIER) cc_final: 0.6671 (mp10) REVERT: EH 355 MET cc_start: 0.3337 (mpp) cc_final: 0.3020 (mpp) REVERT: FC 75 ARG cc_start: 0.9331 (mmp80) cc_final: 0.9104 (mmm160) REVERT: FC 179 TYR cc_start: 0.9722 (m-10) cc_final: 0.9521 (m-80) REVERT: FC 218 MET cc_start: 0.7494 (tpt) cc_final: 0.7282 (tpt) REVERT: FC 220 MET cc_start: 0.4458 (mtt) cc_final: 0.3235 (ttt) REVERT: FH 329 MET cc_start: 0.5957 (tpt) cc_final: 0.5512 (tpt) REVERT: FH 340 MET cc_start: 0.5350 (tpt) cc_final: 0.4876 (mmt) REVERT: FH 341 GLN cc_start: 0.8156 (mm-40) cc_final: 0.7477 (tm-30) REVERT: FH 342 LYS cc_start: 0.4588 (pptt) cc_final: 0.3672 (pptt) REVERT: Fd 80 GLN cc_start: 0.6831 (pm20) cc_final: 0.6589 (pm20) REVERT: GC 86 GLN cc_start: 0.8649 (tp-100) cc_final: 0.8205 (tp-100) REVERT: GC 90 LEU cc_start: 0.8658 (mt) cc_final: 0.8381 (mt) REVERT: GC 181 GLU cc_start: 0.8941 (mm-30) cc_final: 0.8660 (mm-30) REVERT: GC 188 ILE cc_start: 0.8894 (mm) cc_final: 0.8589 (mm) REVERT: GC 192 ASN cc_start: 0.9016 (m-40) cc_final: 0.8696 (m-40) REVERT: GD 43 GLU cc_start: 0.8450 (mt-10) cc_final: 0.7793 (pt0) REVERT: GD 52 MET cc_start: 0.8929 (ptp) cc_final: 0.8680 (ptp) REVERT: GH 312 MET cc_start: 0.5378 (mtm) cc_final: 0.5044 (mpp) REVERT: GH 340 MET cc_start: 0.4516 (tpt) cc_final: 0.4175 (tpt) REVERT: GH 358 LYS cc_start: 0.7914 (pttp) cc_final: 0.7450 (mmtp) REVERT: GK 65 ILE cc_start: 0.8758 (mm) cc_final: 0.8471 (mt) REVERT: HC 86 GLN cc_start: 0.9215 (tt0) cc_final: 0.8674 (tp-100) REVERT: HC 90 LEU cc_start: 0.9298 (mt) cc_final: 0.8619 (mt) REVERT: HC 192 ASN cc_start: 0.9488 (t0) cc_final: 0.9130 (t0) REVERT: HC 195 LEU cc_start: 0.8667 (tt) cc_final: 0.8226 (tt) REVERT: HC 218 MET cc_start: 0.9148 (mpp) cc_final: 0.8932 (mmp) REVERT: HC 220 MET cc_start: 0.8650 (mtt) cc_final: 0.8446 (mmm) REVERT: HH 302 ASP cc_start: 0.9370 (t70) cc_final: 0.8969 (p0) REVERT: HH 312 MET cc_start: 0.5151 (mtt) cc_final: 0.4621 (mtt) REVERT: HH 340 MET cc_start: 0.6366 (tpt) cc_final: 0.5976 (tpp) REVERT: HH 355 MET cc_start: 0.8448 (tpt) cc_final: 0.8210 (tpp) REVERT: HH 358 LYS cc_start: 0.7640 (pttp) cc_final: 0.6885 (mmtt) REVERT: HK 57 MET cc_start: 0.7622 (mpp) cc_final: 0.7393 (mpp) REVERT: HK 107 LYS cc_start: 0.8587 (mmmt) cc_final: 0.8329 (mmmt) REVERT: Hd 98 ILE cc_start: 0.9114 (mm) cc_final: 0.8902 (tp) REVERT: IC 89 ASN cc_start: 0.9123 (m110) cc_final: 0.8814 (t0) REVERT: IC 181 GLU cc_start: 0.8395 (mm-30) cc_final: 0.7814 (mm-30) REVERT: IC 195 LEU cc_start: 0.9371 (mm) cc_final: 0.9170 (mt) REVERT: IC 202 ILE cc_start: 0.8140 (tt) cc_final: 0.7918 (tp) REVERT: IC 218 MET cc_start: 0.8697 (mpp) cc_final: 0.8358 (mmt) REVERT: IH 312 MET cc_start: 0.7078 (mtt) cc_final: 0.6259 (mpp) REVERT: IH 340 MET cc_start: 0.6387 (tpt) cc_final: 0.6053 (tpt) REVERT: IK 123 TYR cc_start: 0.9239 (t80) cc_final: 0.8861 (t80) REVERT: JC 85 LYS cc_start: 0.8350 (pttm) cc_final: 0.8131 (pttt) REVERT: JC 209 MET cc_start: 0.7310 (mtp) cc_final: 0.6942 (mmm) REVERT: JH 312 MET cc_start: 0.8008 (mtt) cc_final: 0.7647 (tmm) REVERT: JH 329 MET cc_start: 0.8515 (mmp) cc_final: 0.7545 (mmp) REVERT: JH 340 MET cc_start: 0.7720 (tpp) cc_final: 0.6318 (tpt) REVERT: Jd 32 ASN cc_start: 0.9276 (t0) cc_final: 0.9058 (t0) REVERT: KC 210 ILE cc_start: 0.7904 (mt) cc_final: 0.7698 (mt) REVERT: KH 353 LYS cc_start: 0.9030 (tmtt) cc_final: 0.8781 (tppt) REVERT: Kd 32 ASN cc_start: 0.9274 (t0) cc_final: 0.8892 (p0) REVERT: Kd 93 GLU cc_start: 0.7921 (pt0) cc_final: 0.7576 (pm20) REVERT: Kd 135 ILE cc_start: 0.8984 (tt) cc_final: 0.8706 (pt) REVERT: LH 329 MET cc_start: 0.4660 (ttm) cc_final: 0.4352 (ttp) REVERT: LK 101 GLU cc_start: 0.9158 (mp0) cc_final: 0.8921 (mp0) REVERT: LK 109 PHE cc_start: 0.7103 (m-80) cc_final: 0.6724 (m-80) REVERT: MC 94 TYR cc_start: 0.7099 (m-10) cc_final: 0.6664 (m-10) REVERT: MC 247 LEU cc_start: 0.8651 (mp) cc_final: 0.8016 (tp) REVERT: MK 57 MET cc_start: 0.8121 (mpp) cc_final: 0.7390 (ptt) REVERT: MK 109 PHE cc_start: 0.7554 (m-80) cc_final: 0.7303 (m-80) REVERT: Md 32 ASN cc_start: 0.7254 (m-40) cc_final: 0.7030 (m-40) REVERT: AA 134 MET cc_start: 0.6963 (mmm) cc_final: 0.6424 (mmm) REVERT: BA 134 MET cc_start: 0.4425 (mmt) cc_final: 0.3823 (mmm) REVERT: CA 189 MET cc_start: 0.6911 (mmp) cc_final: 0.5851 (ptt) REVERT: DA 189 MET cc_start: 0.7913 (mmp) cc_final: 0.7374 (mtp) REVERT: EA 115 GLN cc_start: 0.6374 (tt0) cc_final: 0.5522 (tp40) REVERT: EA 189 MET cc_start: 0.8468 (mmp) cc_final: 0.7847 (ptm) REVERT: FA 189 MET cc_start: 0.8782 (mmp) cc_final: 0.7584 (ptt) REVERT: FA 190 MET cc_start: 0.7412 (ppp) cc_final: 0.7207 (ppp) REVERT: GA 133 PHE cc_start: 0.7262 (m-80) cc_final: 0.6734 (m-80) REVERT: GA 168 PHE cc_start: 0.4487 (m-80) cc_final: 0.3914 (m-80) REVERT: HA 189 MET cc_start: 0.9679 (mmp) cc_final: 0.9437 (mmm) REVERT: HA 190 MET cc_start: 0.9143 (tpt) cc_final: 0.8936 (mmt) REVERT: IA 189 MET cc_start: 0.9688 (mmp) cc_final: 0.9330 (mmm) REVERT: JA 180 LYS cc_start: 0.9300 (mtmm) cc_final: 0.8915 (ptmt) REVERT: KA 177 HIS cc_start: 0.8836 (t70) cc_final: 0.8566 (t70) REVERT: KA 180 LYS cc_start: 0.9020 (mtmm) cc_final: 0.8593 (ptmt) REVERT: QA 134 MET cc_start: 0.8142 (mpp) cc_final: 0.7093 (tpt) REVERT: QA 177 HIS cc_start: 0.8201 (t70) cc_final: 0.7968 (t70) outliers start: 8 outliers final: 2 residues processed: 696 average time/residue: 0.9283 time to fit residues: 1112.1587 Evaluate side-chains 528 residues out of total 9399 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 525 time to evaluate : 7.400 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1495 random chunks: chunk 1203 optimal weight: 50.0000 chunk 820 optimal weight: 9.9990 chunk 20 optimal weight: 0.0980 chunk 1075 optimal weight: 40.0000 chunk 596 optimal weight: 30.0000 chunk 1233 optimal weight: 2.9990 chunk 998 optimal weight: 50.0000 chunk 1 optimal weight: 9.9990 chunk 737 optimal weight: 0.3980 chunk 1297 optimal weight: 7.9990 chunk 364 optimal weight: 50.0000 overall best weight: 4.2986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** AC 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 336 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ad 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ad 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BC 103 HIS ** BH 336 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 341 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BK 72 GLN ** CC 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CH 336 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** CH 341 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CK 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Cd 152 GLN ** DC 82 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DD 31 ASN ** DH 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** EC 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** EC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** ED 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** EH 341 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FC 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** GC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** GD 75 ASN GD 78 ASN HC 86 GLN ** Hd 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** IC 82 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** IC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Id 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** JC 82 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** JC 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** JC 139 HIS ** JC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** JC 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** JH 351 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** KC 82 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** KC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** KC 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** KC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** KK 72 GLN KK 147 GLN ** Kd 31 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** LC 103 HIS ** LC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** LC 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** LK 61 ASN Ld 78 ASN ** Ld 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** MC 103 HIS MC 149 GLN ** MC 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** MD 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** MH 336 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** MH 341 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** MH 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Md 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 185 GLN ** BA 141 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CA 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CA 177 HIS ** DA 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FA 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FA 225 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** GA 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** GA 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** GA 221 HIS ** GA 226 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** LA 221 HIS Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6003 moved from start: 0.8357 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.184 110734 Z= 0.356 Angle : 0.844 24.136 151086 Z= 0.452 Chirality : 0.048 0.587 18187 Planarity : 0.006 0.118 19721 Dihedral : 6.165 36.645 16471 Min Nonbonded Distance : 1.803 Molprobity Statistics. All-atom Clashscore : 30.83 Ramachandran Plot: Outliers : 0.05 % Allowed : 9.09 % Favored : 90.87 % Rotamer: Outliers : 0.06 % Allowed : 5.47 % Favored : 94.47 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % 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: -2.76 (0.06), residues: 15288 helix: -0.44 (0.08), residues: 3887 sheet: -1.48 (0.08), residues: 3679 loop : -2.83 (0.06), residues: 7722 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.070 0.003 TRPLC 147 HIS 0.026 0.002 HISMD 146 PHE 0.036 0.003 PHEFA 168 TYR 0.082 0.003 TYRGC 179 ARG 0.050 0.001 ARGLC 201 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30576 Ramachandran restraints generated. 15288 Oldfield, 0 Emsley, 15288 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30576 Ramachandran restraints generated. 15288 Oldfield, 0 Emsley, 15288 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 704 residues out of total 9399 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 698 time to evaluate : 8.241 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: Ad 32 ASN cc_start: 0.7655 (m-40) cc_final: 0.7428 (m-40) REVERT: Ad 38 THR cc_start: 0.8229 (t) cc_final: 0.7872 (p) REVERT: Ad 52 MET cc_start: 0.9485 (tpt) cc_final: 0.9114 (tpt) REVERT: BC 91 ASP cc_start: 0.7598 (m-30) cc_final: 0.7370 (m-30) REVERT: BD 40 LYS cc_start: 0.9398 (mttt) cc_final: 0.8914 (tptp) REVERT: BD 55 MET cc_start: 0.7323 (ppp) cc_final: 0.7037 (ppp) REVERT: Bd 52 MET cc_start: 0.8346 (mtt) cc_final: 0.7963 (tpt) REVERT: Bd 55 MET cc_start: 0.7280 (tpt) cc_final: 0.6394 (tpt) REVERT: CC 153 MET cc_start: 0.7724 (ttt) cc_final: 0.6838 (tpp) REVERT: CD 27 LYS cc_start: 0.8153 (mmtm) cc_final: 0.7946 (mmtt) REVERT: CH 312 MET cc_start: 0.7395 (tmm) cc_final: 0.7061 (tmm) REVERT: CH 329 MET cc_start: 0.7281 (ttt) cc_final: 0.6775 (ttp) REVERT: CH 333 ASP cc_start: 0.8780 (t70) cc_final: 0.8385 (p0) REVERT: Cd 52 MET cc_start: 0.9239 (tpt) cc_final: 0.9026 (tpt) REVERT: DC 86 GLN cc_start: 0.9127 (mp-120) cc_final: 0.8905 (mp10) REVERT: DD 55 MET cc_start: 0.9187 (mmt) cc_final: 0.8473 (tpp) REVERT: EC 94 TYR cc_start: 0.7767 (m-80) cc_final: 0.7563 (m-80) REVERT: EC 153 MET cc_start: 0.7465 (mmt) cc_final: 0.6539 (tpp) REVERT: EC 179 TYR cc_start: 0.9544 (m-80) cc_final: 0.9253 (m-80) REVERT: EC 220 MET cc_start: 0.4759 (mtt) cc_final: 0.3881 (ttt) REVERT: EH 329 MET cc_start: 0.8331 (tpt) cc_final: 0.8002 (tpp) REVERT: EH 341 GLN cc_start: 0.8989 (mm-40) cc_final: 0.8651 (pp30) REVERT: Ed 55 MET cc_start: 0.8394 (ppp) cc_final: 0.7983 (ppp) REVERT: FC 75 ARG cc_start: 0.9402 (mmp80) cc_final: 0.9040 (mmm160) REVERT: FC 220 MET cc_start: 0.6641 (mtt) cc_final: 0.5488 (ttt) REVERT: FD 55 MET cc_start: 0.9531 (ppp) cc_final: 0.9063 (ppp) REVERT: FH 329 MET cc_start: 0.6757 (tpt) cc_final: 0.6551 (tpp) REVERT: FH 341 GLN cc_start: 0.8562 (mm-40) cc_final: 0.7875 (tm-30) REVERT: FH 353 LYS cc_start: 0.7966 (pttm) cc_final: 0.7713 (pttm) REVERT: GC 86 GLN cc_start: 0.9151 (tp-100) cc_final: 0.8601 (tp-100) REVERT: GC 90 LEU cc_start: 0.8987 (mt) cc_final: 0.8436 (mt) REVERT: GC 181 GLU cc_start: 0.9061 (mm-30) cc_final: 0.8795 (mm-30) REVERT: GC 192 ASN cc_start: 0.9350 (m-40) cc_final: 0.9130 (m-40) REVERT: GC 218 MET cc_start: 0.8518 (ttt) cc_final: 0.8271 (mmt) REVERT: GC 220 MET cc_start: 0.7984 (mtt) cc_final: 0.7735 (mpp) REVERT: GD 40 LYS cc_start: 0.6910 (mttt) cc_final: 0.5848 (mttt) REVERT: GD 43 GLU cc_start: 0.8796 (mt-10) cc_final: 0.8324 (mt-10) REVERT: GD 54 GLU cc_start: 0.9619 (mp0) cc_final: 0.9267 (pm20) REVERT: GH 312 MET cc_start: 0.6983 (mtm) cc_final: 0.6427 (mpp) REVERT: GH 329 MET cc_start: 0.4216 (tpt) cc_final: 0.3335 (tpp) REVERT: GH 358 LYS cc_start: 0.8213 (pttp) cc_final: 0.7714 (mmtp) REVERT: Gd 130 GLU cc_start: 0.7598 (mt-10) cc_final: 0.7032 (mt-10) REVERT: HC 151 LEU cc_start: 0.9335 (mm) cc_final: 0.9117 (mt) REVERT: HC 153 MET cc_start: 0.8902 (tpp) cc_final: 0.8196 (ttm) REVERT: HC 218 MET cc_start: 0.9333 (mpp) cc_final: 0.9025 (mmp) REVERT: HC 220 MET cc_start: 0.8820 (mtt) cc_final: 0.8616 (mmm) REVERT: HH 312 MET cc_start: 0.6226 (mtt) cc_final: 0.5499 (mtt) REVERT: HH 329 MET cc_start: 0.5547 (tpp) cc_final: 0.4657 (tpt) REVERT: HH 340 MET cc_start: 0.7020 (tpt) cc_final: 0.6551 (tpp) REVERT: HH 353 LYS cc_start: 0.9021 (ptpt) cc_final: 0.8796 (ptmm) REVERT: HH 355 MET cc_start: 0.8602 (tpt) cc_final: 0.8245 (tpt) REVERT: HH 358 LYS cc_start: 0.7923 (pttp) cc_final: 0.7683 (tptt) REVERT: HK 107 LYS cc_start: 0.8573 (mmmt) cc_final: 0.7902 (mmmt) REVERT: IC 89 ASN cc_start: 0.9187 (m110) cc_final: 0.8820 (t0) REVERT: IC 147 TRP cc_start: 0.9021 (p90) cc_final: 0.8760 (p90) REVERT: IC 202 ILE cc_start: 0.8741 (tt) cc_final: 0.8474 (tt) REVERT: IC 218 MET cc_start: 0.8850 (mpp) cc_final: 0.8478 (mmt) REVERT: IH 312 MET cc_start: 0.7130 (mtt) cc_final: 0.6400 (mtt) REVERT: IH 329 MET cc_start: 0.6114 (mmm) cc_final: 0.5283 (mmm) REVERT: IH 340 MET cc_start: 0.6718 (tpt) cc_final: 0.6397 (tpt) REVERT: IK 123 TYR cc_start: 0.9405 (t80) cc_final: 0.9117 (t80) REVERT: JC 74 TRP cc_start: 0.9220 (t60) cc_final: 0.8998 (t-100) REVERT: JC 89 ASN cc_start: 0.9293 (t0) cc_final: 0.8995 (m-40) REVERT: JC 147 TRP cc_start: 0.9177 (p90) cc_final: 0.8801 (p90) REVERT: JH 312 MET cc_start: 0.8367 (mtt) cc_final: 0.7736 (tmm) REVERT: JH 340 MET cc_start: 0.8099 (tpp) cc_final: 0.6681 (tpt) REVERT: Jd 32 ASN cc_start: 0.9297 (t0) cc_final: 0.9056 (t0) REVERT: KH 355 MET cc_start: 0.4876 (ttt) cc_final: 0.4184 (tpt) REVERT: Kd 32 ASN cc_start: 0.9295 (t0) cc_final: 0.8873 (p0) REVERT: Kd 52 MET cc_start: 0.8900 (tpt) cc_final: 0.8586 (tpp) REVERT: Kd 55 MET cc_start: 0.7391 (mpp) cc_final: 0.7006 (mpp) REVERT: Kd 60 LYS cc_start: 0.8582 (ptmm) cc_final: 0.8053 (mmtt) REVERT: Kd 135 ILE cc_start: 0.9545 (tt) cc_final: 0.9324 (pt) REVERT: LC 112 GLU cc_start: 0.9011 (pm20) cc_final: 0.8729 (tm-30) REVERT: LC 201 ARG cc_start: 0.8613 (ppt170) cc_final: 0.8304 (tmm160) REVERT: LK 109 PHE cc_start: 0.7509 (m-80) cc_final: 0.7098 (m-80) REVERT: Ld 52 MET cc_start: 0.7908 (ppp) cc_final: 0.7691 (ppp) REVERT: MC 247 LEU cc_start: 0.8976 (mp) cc_final: 0.8533 (tp) REVERT: MK 57 MET cc_start: 0.8157 (mpp) cc_final: 0.7746 (tmm) REVERT: MK 109 PHE cc_start: 0.7429 (m-80) cc_final: 0.7156 (m-80) REVERT: Md 32 ASN cc_start: 0.7922 (m-40) cc_final: 0.7614 (m-40) REVERT: Md 52 MET cc_start: 0.9323 (tmm) cc_final: 0.9008 (tmm) REVERT: AA 134 MET cc_start: 0.7595 (mmm) cc_final: 0.7298 (mmt) REVERT: CA 189 MET cc_start: 0.8012 (mmp) cc_final: 0.6987 (ptt) REVERT: DA 189 MET cc_start: 0.8937 (mmp) cc_final: 0.8182 (ptm) REVERT: EA 115 GLN cc_start: 0.6872 (tt0) cc_final: 0.6231 (tp40) REVERT: EA 189 MET cc_start: 0.9122 (mmp) cc_final: 0.8552 (mtm) REVERT: EA 228 ARG cc_start: 0.7095 (ptt-90) cc_final: 0.6748 (mmt180) REVERT: FA 189 MET cc_start: 0.9284 (mmp) cc_final: 0.9037 (mmm) REVERT: GA 190 MET cc_start: 0.8863 (ttt) cc_final: 0.8609 (tpp) REVERT: GA 203 LEU cc_start: 0.5798 (mp) cc_final: 0.5540 (mt) REVERT: IA 189 MET cc_start: 0.9711 (mmp) cc_final: 0.9359 (mmm) REVERT: JA 180 LYS cc_start: 0.9416 (mtmm) cc_final: 0.9094 (pttt) REVERT: KA 125 LEU cc_start: 0.8833 (mm) cc_final: 0.8605 (tp) REVERT: KA 180 LYS cc_start: 0.9181 (mtmm) cc_final: 0.8785 (ptmt) outliers start: 6 outliers final: 2 residues processed: 702 average time/residue: 0.9197 time to fit residues: 1119.4805 Evaluate side-chains 524 residues out of total 9399 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 522 time to evaluate : 8.041 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1495 random chunks: chunk 486 optimal weight: 40.0000 chunk 1301 optimal weight: 5.9990 chunk 285 optimal weight: 30.0000 chunk 848 optimal weight: 1.9990 chunk 356 optimal weight: 5.9990 chunk 1446 optimal weight: 5.9990 chunk 1200 optimal weight: 40.0000 chunk 669 optimal weight: 0.0980 chunk 120 optimal weight: 6.9990 chunk 478 optimal weight: 8.9990 chunk 759 optimal weight: 0.0270 overall best weight: 2.8244 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** AH 336 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ad 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BH 356 GLN ** CC 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** CH 336 HIS ** CH 341 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 82 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DH 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** EC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** EH 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FC 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** FC 149 GLN FC 192 ASN GC 149 GLN GC 186 ASN HC 82 GLN HC 139 HIS ** Hd 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** IC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** IC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** JC 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** JC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** JH 351 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** JK 73 ASN KC 103 HIS ** Kd 31 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** LC 103 HIS LH 356 GLN ** Ld 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** MC 103 HIS MC 149 GLN ** MC 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** MD 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** MH 336 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** MH 356 GLN MK 72 GLN ** Md 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Md 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 177 HIS ** BA 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CA 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CA 177 HIS DA 149 ASN ** DA 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** EA 149 ASN EA 150 ASN ** FA 221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** FA 225 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** GA 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** GA 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** GA 226 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** IA 149 ASN KA 149 ASN LA 185 GLN Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6065 moved from start: 0.9126 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.094 110734 Z= 0.226 Angle : 0.672 11.786 151086 Z= 0.366 Chirality : 0.045 0.281 18187 Planarity : 0.005 0.169 19721 Dihedral : 5.724 31.190 16471 Min Nonbonded Distance : 2.020 Molprobity Statistics. All-atom Clashscore : 24.40 Ramachandran Plot: Outliers : 0.01 % Allowed : 7.17 % Favored : 92.82 % Rotamer: Outliers : 0.04 % Allowed : 3.20 % Favored : 96.75 % 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: -2.43 (0.06), residues: 15288 helix: 0.12 (0.08), residues: 3783 sheet: -1.51 (0.08), residues: 3913 loop : -2.62 (0.06), residues: 7592 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.040 0.002 TRPAC 147 HIS 0.008 0.001 HISIH 351 PHE 0.033 0.002 PHEHC 206 TYR 0.033 0.002 TYRGd 137 ARG 0.025 0.001 ARGHA 228 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30576 Ramachandran restraints generated. 15288 Oldfield, 0 Emsley, 15288 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30576 Ramachandran restraints generated. 15288 Oldfield, 0 Emsley, 15288 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 657 residues out of total 9399 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 653 time to evaluate : 8.143 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: AD 124 LYS cc_start: 0.6904 (mmtt) cc_final: 0.6524 (tptt) REVERT: Ad 32 ASN cc_start: 0.7756 (m-40) cc_final: 0.7531 (m-40) REVERT: Ad 52 MET cc_start: 0.9448 (tpt) cc_final: 0.9197 (tpp) REVERT: BC 153 MET cc_start: 0.8394 (mpp) cc_final: 0.7460 (tpt) REVERT: BD 40 LYS cc_start: 0.9394 (mttt) cc_final: 0.8931 (tptp) REVERT: Bd 43 GLU cc_start: 0.9027 (mp0) cc_final: 0.8801 (mp0) REVERT: Bd 52 MET cc_start: 0.8307 (mtt) cc_final: 0.8064 (tpt) REVERT: Bd 55 MET cc_start: 0.6886 (tpt) cc_final: 0.6090 (tpt) REVERT: CC 153 MET cc_start: 0.7575 (ttt) cc_final: 0.6938 (tpt) REVERT: CH 329 MET cc_start: 0.7401 (ttt) cc_final: 0.6872 (ttp) REVERT: CH 333 ASP cc_start: 0.8955 (t70) cc_final: 0.8533 (p0) REVERT: DC 179 TYR cc_start: 0.9764 (m-80) cc_final: 0.9529 (m-80) REVERT: DD 52 MET cc_start: 0.8631 (ptp) cc_final: 0.8422 (ptp) REVERT: DD 55 MET cc_start: 0.9472 (mmt) cc_final: 0.8874 (mmt) REVERT: DK 56 MET cc_start: 0.7469 (ppp) cc_final: 0.7247 (ppp) REVERT: EC 89 ASN cc_start: 0.7604 (m-40) cc_final: 0.7140 (p0) REVERT: EC 94 TYR cc_start: 0.7765 (m-80) cc_final: 0.7556 (m-80) REVERT: EC 153 MET cc_start: 0.7656 (mmt) cc_final: 0.7154 (mmm) REVERT: EC 179 TYR cc_start: 0.9522 (m-80) cc_final: 0.9233 (m-80) REVERT: EC 209 MET cc_start: 0.7754 (pmm) cc_final: 0.7442 (pmm) REVERT: EC 218 MET cc_start: 0.8126 (tpt) cc_final: 0.7779 (tpt) REVERT: EC 220 MET cc_start: 0.4969 (mtt) cc_final: 0.4115 (ttt) REVERT: EH 329 MET cc_start: 0.8407 (tpt) cc_final: 0.8148 (tpp) REVERT: EH 341 GLN cc_start: 0.9007 (mm-40) cc_final: 0.8712 (pp30) REVERT: Ed 55 MET cc_start: 0.8763 (ppp) cc_final: 0.8355 (ppp) REVERT: Ed 68 ASP cc_start: 0.7626 (p0) cc_final: 0.7384 (p0) REVERT: FC 153 MET cc_start: 0.8444 (mmt) cc_final: 0.7709 (tpp) REVERT: FC 220 MET cc_start: 0.6496 (mtt) cc_final: 0.5130 (ttm) REVERT: FD 40 LYS cc_start: 0.7254 (mttt) cc_final: 0.6977 (mttt) REVERT: FH 353 LYS cc_start: 0.8165 (pttm) cc_final: 0.7892 (pttm) REVERT: GC 86 GLN cc_start: 0.9151 (tp-100) cc_final: 0.8610 (tm-30) REVERT: GC 90 LEU cc_start: 0.8987 (mt) cc_final: 0.8129 (mt) REVERT: GC 220 MET cc_start: 0.7755 (mtt) cc_final: 0.7262 (mmm) REVERT: GD 40 LYS cc_start: 0.7142 (mttt) cc_final: 0.6161 (mttt) REVERT: GD 43 GLU cc_start: 0.8812 (mt-10) cc_final: 0.8358 (mt-10) REVERT: GD 55 MET cc_start: 0.9584 (tmm) cc_final: 0.9075 (tmm) REVERT: GH 329 MET cc_start: 0.4541 (tpt) cc_final: 0.4035 (tpp) REVERT: GH 358 LYS cc_start: 0.8330 (pttp) cc_final: 0.7755 (mptt) REVERT: GK 107 LYS cc_start: 0.8180 (mmmt) cc_final: 0.7973 (mmmt) REVERT: GK 123 TYR cc_start: 0.9271 (t80) cc_final: 0.8945 (t80) REVERT: Gd 130 GLU cc_start: 0.8106 (mt-10) cc_final: 0.7632 (mt-10) REVERT: HC 75 ARG cc_start: 0.8846 (ttt90) cc_final: 0.8481 (tpt-90) REVERT: HC 89 ASN cc_start: 0.8814 (m110) cc_final: 0.8344 (t0) REVERT: HC 188 ILE cc_start: 0.9270 (mm) cc_final: 0.8890 (mm) REVERT: HC 192 ASN cc_start: 0.9674 (t0) cc_final: 0.9417 (m110) REVERT: HC 218 MET cc_start: 0.9353 (mpp) cc_final: 0.9062 (mmm) REVERT: HC 220 MET cc_start: 0.8918 (mtt) cc_final: 0.8662 (mmm) REVERT: HH 312 MET cc_start: 0.5941 (mtt) cc_final: 0.5397 (mtt) REVERT: HH 340 MET cc_start: 0.7688 (tpt) cc_final: 0.7351 (tpp) REVERT: HK 107 LYS cc_start: 0.8802 (mmmt) cc_final: 0.8217 (mmmt) REVERT: IC 218 MET cc_start: 0.8986 (mpp) cc_final: 0.8578 (mmt) REVERT: IH 312 MET cc_start: 0.7552 (mtt) cc_final: 0.6796 (mtt) REVERT: IH 329 MET cc_start: 0.7020 (mmm) cc_final: 0.6468 (mmm) REVERT: IK 57 MET cc_start: 0.9152 (mpp) cc_final: 0.8936 (mpp) REVERT: Id 86 ASP cc_start: 0.8261 (p0) cc_final: 0.7945 (m-30) REVERT: JC 89 ASN cc_start: 0.9433 (t0) cc_final: 0.9104 (m-40) REVERT: JC 147 TRP cc_start: 0.9038 (p90) cc_final: 0.8748 (p90) REVERT: JC 209 MET cc_start: 0.8299 (mtp) cc_final: 0.7964 (mmm) REVERT: JH 312 MET cc_start: 0.8354 (mtt) cc_final: 0.7619 (mtt) REVERT: JH 340 MET cc_start: 0.8043 (tpp) cc_final: 0.7430 (tpt) REVERT: Jd 32 ASN cc_start: 0.9298 (t0) cc_final: 0.9027 (t0) REVERT: KH 355 MET cc_start: 0.4792 (ttt) cc_final: 0.4170 (tpt) REVERT: Kd 32 ASN cc_start: 0.9301 (t0) cc_final: 0.8829 (p0) REVERT: Kd 52 MET cc_start: 0.9024 (tpt) cc_final: 0.8507 (tpp) REVERT: LC 247 LEU cc_start: 0.9039 (mp) cc_final: 0.8797 (tp) REVERT: LH 329 MET cc_start: 0.5605 (ttm) cc_final: 0.5351 (ttp) REVERT: LK 109 PHE cc_start: 0.7178 (m-80) cc_final: 0.6841 (m-80) REVERT: Ld 152 GLN cc_start: 0.8172 (tp-100) cc_final: 0.7938 (tp-100) REVERT: MC 247 LEU cc_start: 0.8949 (mp) cc_final: 0.8573 (tp) REVERT: MH 329 MET cc_start: 0.4568 (ttm) cc_final: 0.4275 (ttm) REVERT: MK 57 MET cc_start: 0.8073 (mpp) cc_final: 0.6923 (ptt) REVERT: MK 109 PHE cc_start: 0.7485 (m-80) cc_final: 0.7203 (m-80) REVERT: Md 32 ASN cc_start: 0.7952 (m-40) cc_final: 0.7649 (m-40) REVERT: Md 52 MET cc_start: 0.9387 (tmm) cc_final: 0.9067 (tmm) REVERT: AA 134 MET cc_start: 0.7997 (mmm) cc_final: 0.7718 (mmm) REVERT: AA 189 MET cc_start: 0.6317 (mmt) cc_final: 0.6047 (mmt) REVERT: BA 189 MET cc_start: 0.7416 (mmt) cc_final: 0.6763 (mmp) REVERT: CA 189 MET cc_start: 0.8356 (mmp) cc_final: 0.7417 (ptt) REVERT: DA 189 MET cc_start: 0.8945 (mmp) cc_final: 0.8275 (mtm) REVERT: EA 115 GLN cc_start: 0.7069 (tt0) cc_final: 0.6422 (tp40) REVERT: EA 189 MET cc_start: 0.9185 (mmp) cc_final: 0.8553 (mtm) REVERT: EA 228 ARG cc_start: 0.7128 (ptt-90) cc_final: 0.6876 (mmt180) REVERT: FA 133 PHE cc_start: 0.8308 (m-80) cc_final: 0.8044 (m-80) REVERT: FA 189 MET cc_start: 0.9356 (mmp) cc_final: 0.9098 (mmm) REVERT: FA 228 ARG cc_start: 0.5960 (mtt180) cc_final: 0.5164 (mtt180) REVERT: GA 190 MET cc_start: 0.8866 (ttt) cc_final: 0.8642 (tpp) REVERT: GA 203 LEU cc_start: 0.5838 (mp) cc_final: 0.5335 (mt) REVERT: HA 189 MET cc_start: 0.9787 (mmp) cc_final: 0.9548 (mmm) REVERT: HA 190 MET cc_start: 0.9497 (tpp) cc_final: 0.9230 (tmm) REVERT: IA 189 MET cc_start: 0.9707 (mmp) cc_final: 0.9313 (mmm) REVERT: JA 180 LYS cc_start: 0.9407 (mtmm) cc_final: 0.9148 (ptmt) REVERT: KA 125 LEU cc_start: 0.8871 (mm) cc_final: 0.8621 (tp) REVERT: KA 177 HIS cc_start: 0.9014 (t70) cc_final: 0.8791 (t70) REVERT: KA 180 LYS cc_start: 0.9195 (mtmm) cc_final: 0.8799 (ptmt) REVERT: LA 163 ILE cc_start: 0.6893 (mm) cc_final: 0.6658 (mm) REVERT: LA 177 HIS cc_start: 0.8347 (t-90) cc_final: 0.7966 (t-90) REVERT: QA 177 HIS cc_start: 0.8505 (t70) cc_final: 0.8158 (t70) outliers start: 4 outliers final: 3 residues processed: 657 average time/residue: 0.9037 time to fit residues: 1034.4976 Evaluate side-chains 510 residues out of total 9399 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 507 time to evaluate : 8.389 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1495 random chunks: chunk 1394 optimal weight: 5.9990 chunk 163 optimal weight: 20.0000 chunk 824 optimal weight: 4.9990 chunk 1056 optimal weight: 0.9990 chunk 818 optimal weight: 6.9990 chunk 1217 optimal weight: 5.9990 chunk 807 optimal weight: 10.0000 chunk 1440 optimal weight: 7.9990 chunk 901 optimal weight: 50.0000 chunk 878 optimal weight: 50.0000 chunk 665 optimal weight: 1.9990 overall best weight: 3.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** AC 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 336 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AK 100 ASN ** Ad 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BD 75 ASN BD 78 ASN BD 103 HIS ** BH 336 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bd 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CC 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CK 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 82 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DC 228 HIS ** DH 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DH 283 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** DK 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Dd 32 ASN ** EC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ED 31 ASN ** ED 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** EH 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** EH 341 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** EK 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** EK 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ed 31 ASN Ed 32 ASN ** FC 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Fd 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** GC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** GK 147 GLN HC 82 GLN Hd 146 HIS ** Hd 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** IC 82 GLN ** IC 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** IC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ID 78 ASN ** JC 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** JC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** JC 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** JH 351 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Jd 138 GLN KC 103 HIS ** KC 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** KC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** KK 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Kd 31 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** LC 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** LH 351 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ld 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ld 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** MC 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** MD 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** MD 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** MH 336 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** MH 341 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** MK 147 GLN ** Md 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Md 103 HIS ** Md 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CA 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CA 177 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** DA 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** EA 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FA 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FA 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FA 221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** FA 225 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** GA 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** GA 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** GA 217 ASN GA 226 ASN IA 149 ASN ** LA 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** LA 221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6463 moved from start: 1.1429 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.103 110734 Z= 0.321 Angle : 0.813 14.128 151086 Z= 0.439 Chirality : 0.048 0.669 18187 Planarity : 0.006 0.142 19721 Dihedral : 5.943 28.623 16471 Min Nonbonded Distance : 1.931 Molprobity Statistics. All-atom Clashscore : 31.97 Ramachandran Plot: Outliers : 0.12 % Allowed : 9.23 % Favored : 90.65 % Rotamer: Outliers : 0.02 % Allowed : 3.02 % Favored : 96.96 % 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: -2.60 (0.06), residues: 15288 helix: -0.18 (0.08), residues: 3835 sheet: -1.51 (0.09), residues: 3341 loop : -2.68 (0.06), residues: 8112 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.044 0.003 TRPMC 147 HIS 0.012 0.002 HISIA 177 PHE 0.035 0.003 PHEHC 206 TYR 0.044 0.003 TYRHC 179 ARG 0.057 0.001 ARGGC 75 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30576 Ramachandran restraints generated. 15288 Oldfield, 0 Emsley, 15288 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30576 Ramachandran restraints generated. 15288 Oldfield, 0 Emsley, 15288 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 644 residues out of total 9399 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 642 time to evaluate : 8.303 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: AD 27 LYS cc_start: 0.8314 (mptt) cc_final: 0.8101 (mmtm) REVERT: AD 52 MET cc_start: 0.7121 (mtm) cc_final: 0.6840 (mtm) REVERT: AD 124 LYS cc_start: 0.7400 (mmtt) cc_final: 0.7131 (tptt) REVERT: AD 134 ASP cc_start: 0.8673 (t0) cc_final: 0.8434 (t0) REVERT: AD 135 ILE cc_start: 0.8479 (pt) cc_final: 0.8224 (pt) REVERT: AH 329 MET cc_start: 0.7018 (mtt) cc_final: 0.6722 (mpp) REVERT: BC 93 ILE cc_start: 0.8556 (mm) cc_final: 0.8320 (mm) REVERT: BC 153 MET cc_start: 0.8602 (mpp) cc_final: 0.7740 (tpp) REVERT: BD 40 LYS cc_start: 0.9545 (mttt) cc_final: 0.9147 (tptp) REVERT: BH 355 MET cc_start: 0.7506 (mmm) cc_final: 0.6773 (mmm) REVERT: Bd 55 MET cc_start: 0.7729 (tpt) cc_final: 0.7164 (tpt) REVERT: CC 153 MET cc_start: 0.7722 (ttt) cc_final: 0.6950 (tpt) REVERT: CC 218 MET cc_start: 0.9684 (mpp) cc_final: 0.8740 (mpp) REVERT: CH 329 MET cc_start: 0.8107 (ttt) cc_final: 0.7795 (ttp) REVERT: Cd 52 MET cc_start: 0.9461 (tpt) cc_final: 0.9233 (tpt) REVERT: DC 153 MET cc_start: 0.8435 (ttm) cc_final: 0.7782 (tpp) REVERT: DD 55 MET cc_start: 0.9563 (mmt) cc_final: 0.8865 (tpp) REVERT: DH 355 MET cc_start: 0.6551 (mmp) cc_final: 0.6290 (mmm) REVERT: DK 56 MET cc_start: 0.7978 (ppp) cc_final: 0.7680 (ppp) REVERT: EC 86 GLN cc_start: 0.8900 (mm110) cc_final: 0.8624 (tp-100) REVERT: EC 94 TYR cc_start: 0.8461 (m-80) cc_final: 0.8211 (m-80) REVERT: EC 153 MET cc_start: 0.8468 (mmt) cc_final: 0.8010 (tpp) REVERT: EC 179 TYR cc_start: 0.9582 (m-80) cc_final: 0.9329 (m-80) REVERT: EC 209 MET cc_start: 0.8177 (pmm) cc_final: 0.7752 (pmm) REVERT: EC 218 MET cc_start: 0.8101 (tpt) cc_final: 0.7776 (tpt) REVERT: EC 220 MET cc_start: 0.6018 (mtt) cc_final: 0.5231 (ttt) REVERT: ED 40 LYS cc_start: 0.7875 (ttmt) cc_final: 0.7660 (mttt) REVERT: ED 52 MET cc_start: 0.9724 (ppp) cc_final: 0.9449 (mtt) REVERT: EH 329 MET cc_start: 0.8635 (tpt) cc_final: 0.8334 (tpp) REVERT: EH 341 GLN cc_start: 0.9159 (mm-40) cc_final: 0.8899 (pp30) REVERT: EK 114 ILE cc_start: 0.7582 (mt) cc_final: 0.7105 (mt) REVERT: Ed 55 MET cc_start: 0.9423 (ppp) cc_final: 0.9214 (ppp) REVERT: Ed 68 ASP cc_start: 0.7687 (p0) cc_final: 0.7422 (p0) REVERT: FC 153 MET cc_start: 0.9089 (mmt) cc_final: 0.8606 (mmm) REVERT: FD 40 LYS cc_start: 0.8152 (mttt) cc_final: 0.7899 (mttt) REVERT: FH 329 MET cc_start: 0.6888 (tpt) cc_final: 0.6402 (tpp) REVERT: Fd 52 MET cc_start: 0.9707 (tpp) cc_final: 0.9500 (tpt) REVERT: GC 86 GLN cc_start: 0.9404 (tp-100) cc_final: 0.8997 (tm-30) REVERT: GC 90 LEU cc_start: 0.9259 (mt) cc_final: 0.8272 (mt) REVERT: GC 192 ASN cc_start: 0.9141 (m110) cc_final: 0.8857 (m110) REVERT: GC 218 MET cc_start: 0.9052 (ttt) cc_final: 0.8674 (tpp) REVERT: GC 220 MET cc_start: 0.8564 (mtt) cc_final: 0.8180 (mtt) REVERT: GD 40 LYS cc_start: 0.7884 (mttt) cc_final: 0.6796 (mttt) REVERT: GD 43 GLU cc_start: 0.9247 (mt-10) cc_final: 0.8645 (pt0) REVERT: GH 312 MET cc_start: 0.7047 (mtt) cc_final: 0.6384 (mtt) REVERT: GH 329 MET cc_start: 0.6459 (tpt) cc_final: 0.5414 (tpp) REVERT: GH 340 MET cc_start: 0.7546 (tpp) cc_final: 0.6511 (tpt) REVERT: Gd 130 GLU cc_start: 0.8790 (mt-10) cc_final: 0.8319 (mt-10) REVERT: HC 82 GLN cc_start: 0.9083 (pt0) cc_final: 0.8860 (mm-40) REVERT: HC 89 ASN cc_start: 0.8848 (m110) cc_final: 0.8374 (t0) REVERT: HC 220 MET cc_start: 0.9110 (mtt) cc_final: 0.8901 (mtt) REVERT: HH 312 MET cc_start: 0.6860 (mtt) cc_final: 0.6327 (mtt) REVERT: HH 329 MET cc_start: 0.6523 (tpp) cc_final: 0.5685 (tpp) REVERT: HH 340 MET cc_start: 0.7978 (tpt) cc_final: 0.7677 (tpp) REVERT: HH 355 MET cc_start: 0.8666 (tpt) cc_final: 0.8424 (tpp) REVERT: HK 57 MET cc_start: 0.8605 (mpp) cc_final: 0.8390 (mpp) REVERT: HK 107 LYS cc_start: 0.8746 (mmmt) cc_final: 0.8202 (mmmt) REVERT: IC 89 ASN cc_start: 0.9339 (t0) cc_final: 0.9021 (m-40) REVERT: IC 147 TRP cc_start: 0.9239 (p90) cc_final: 0.8925 (p90) REVERT: IC 202 ILE cc_start: 0.9048 (tp) cc_final: 0.8834 (tp) REVERT: IC 218 MET cc_start: 0.9173 (mpp) cc_final: 0.8685 (mmt) REVERT: IH 312 MET cc_start: 0.8104 (mtt) cc_final: 0.7118 (mpp) REVERT: IK 57 MET cc_start: 0.9201 (mpp) cc_final: 0.8975 (mpp) REVERT: IK 123 TYR cc_start: 0.9516 (t80) cc_final: 0.9293 (t80) REVERT: JC 89 ASN cc_start: 0.9567 (t0) cc_final: 0.9322 (m-40) REVERT: JC 195 LEU cc_start: 0.9844 (tt) cc_final: 0.9634 (mm) REVERT: JC 209 MET cc_start: 0.8702 (mtp) cc_final: 0.8408 (mmm) REVERT: JD 43 GLU cc_start: 0.8151 (mm-30) cc_final: 0.7648 (mm-30) REVERT: JH 312 MET cc_start: 0.8340 (mtt) cc_final: 0.7650 (mtt) REVERT: JH 340 MET cc_start: 0.8254 (tpp) cc_final: 0.7751 (tpt) REVERT: JH 355 MET cc_start: 0.7529 (tpt) cc_final: 0.7085 (tpt) REVERT: Jd 32 ASN cc_start: 0.9293 (t0) cc_final: 0.8753 (p0) REVERT: KD 52 MET cc_start: 0.9193 (mmp) cc_final: 0.8913 (mmt) REVERT: KH 355 MET cc_start: 0.5878 (ttt) cc_final: 0.5213 (tpt) REVERT: Kd 32 ASN cc_start: 0.9494 (t0) cc_final: 0.9034 (p0) REVERT: Kd 52 MET cc_start: 0.9131 (tpt) cc_final: 0.8926 (mmm) REVERT: Kd 152 GLN cc_start: 0.8660 (tp-100) cc_final: 0.8333 (tp-100) REVERT: LK 109 PHE cc_start: 0.7876 (m-80) cc_final: 0.7492 (m-80) REVERT: MC 91 ASP cc_start: 0.8689 (p0) cc_final: 0.8033 (p0) REVERT: MC 136 LYS cc_start: 0.7959 (mtmm) cc_final: 0.7568 (ptmm) REVERT: MC 247 LEU cc_start: 0.9562 (mp) cc_final: 0.9358 (tp) REVERT: MD 34 SER cc_start: 0.5165 (t) cc_final: 0.4860 (m) REVERT: MH 329 MET cc_start: 0.6201 (ttm) cc_final: 0.5999 (ttm) REVERT: MH 335 THR cc_start: 0.8581 (m) cc_final: 0.8340 (p) REVERT: MH 340 MET cc_start: 0.8310 (tpt) cc_final: 0.8089 (tpt) REVERT: MK 57 MET cc_start: 0.8522 (mpp) cc_final: 0.7934 (tmm) REVERT: MK 109 PHE cc_start: 0.7632 (m-80) cc_final: 0.7400 (m-80) REVERT: Md 32 ASN cc_start: 0.8366 (m-40) cc_final: 0.8044 (m-40) REVERT: Md 52 MET cc_start: 0.9607 (tmm) cc_final: 0.9260 (tmm) REVERT: BA 189 MET cc_start: 0.8777 (mmm) cc_final: 0.8444 (mmm) REVERT: CA 189 MET cc_start: 0.8762 (mmp) cc_final: 0.7882 (ptt) REVERT: DA 189 MET cc_start: 0.8982 (mmp) cc_final: 0.8360 (ptm) REVERT: EA 115 GLN cc_start: 0.7824 (tt0) cc_final: 0.7289 (tp40) REVERT: EA 133 PHE cc_start: 0.8797 (m-80) cc_final: 0.7916 (m-80) REVERT: EA 189 MET cc_start: 0.9499 (mmp) cc_final: 0.9269 (mmm) REVERT: FA 189 MET cc_start: 0.9460 (mmp) cc_final: 0.9256 (mmm) REVERT: GA 190 MET cc_start: 0.9248 (ttt) cc_final: 0.9043 (tpp) REVERT: GA 203 LEU cc_start: 0.6005 (mp) cc_final: 0.5502 (mt) REVERT: HA 189 MET cc_start: 0.9828 (mmp) cc_final: 0.9617 (mmm) REVERT: HA 190 MET cc_start: 0.9612 (tpp) cc_final: 0.9380 (tmm) REVERT: IA 189 MET cc_start: 0.9767 (mmp) cc_final: 0.9396 (mmm) REVERT: KA 177 HIS cc_start: 0.9236 (t70) cc_final: 0.9018 (t70) REVERT: LA 177 HIS cc_start: 0.8783 (t-90) cc_final: 0.8526 (t-90) REVERT: QA 177 HIS cc_start: 0.8963 (t70) cc_final: 0.8623 (t70) REVERT: QA 190 MET cc_start: 0.8019 (ptp) cc_final: 0.7668 (ptp) outliers start: 2 outliers final: 2 residues processed: 643 average time/residue: 0.9039 time to fit residues: 1019.0185 Evaluate side-chains 501 residues out of total 9399 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 499 time to evaluate : 8.088 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1495 random chunks: chunk 891 optimal weight: 50.0000 chunk 575 optimal weight: 0.0570 chunk 860 optimal weight: 0.1980 chunk 434 optimal weight: 1.9990 chunk 283 optimal weight: 20.0000 chunk 279 optimal weight: 0.9990 chunk 916 optimal weight: 7.9990 chunk 981 optimal weight: 10.0000 chunk 712 optimal weight: 0.6980 chunk 134 optimal weight: 10.0000 chunk 1132 optimal weight: 9.9990 overall best weight: 0.7902 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** AH 336 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AK 72 GLN ** Ad 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 336 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 82 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DH 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DK 100 ASN ** DK 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** EC 89 ASN EC 149 GLN ** EH 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** FC 86 GLN FC 149 GLN GC 149 GLN ** GK 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Hd 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** IC 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** IC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** IC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ID 78 ASN ** JC 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** JC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** JH 351 HIS ** KC 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** KC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** LC 198 ASN LH 351 HIS ** Ld 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ld 152 GLN MD 152 GLN MH 309 ASN ** Md 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 177 HIS BA 149 ASN BA 156 ASN ** BA 225 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** CA 156 ASN CA 177 HIS ** DA 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** EA 156 ASN FA 150 ASN ** FA 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** FA 225 GLN GA 150 ASN ** GA 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** HA 196 ASN IA 149 ASN KA 196 ASN ** LA 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6382 moved from start: 1.1585 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.068 110734 Z= 0.193 Angle : 0.645 13.025 151086 Z= 0.350 Chirality : 0.045 0.320 18187 Planarity : 0.004 0.179 19721 Dihedral : 5.442 28.557 16471 Min Nonbonded Distance : 2.020 Molprobity Statistics. All-atom Clashscore : 22.05 Ramachandran Plot: Outliers : 0.01 % Allowed : 6.75 % Favored : 93.24 % Rotamer: Outliers : 0.01 % Allowed : 1.00 % Favored : 98.99 % 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: -2.27 (0.06), residues: 15288 helix: 0.24 (0.08), residues: 3848 sheet: -1.48 (0.08), residues: 3932 loop : -2.51 (0.06), residues: 7508 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.068 0.002 TRPBC 147 HIS 0.009 0.001 HISFd 146 PHE 0.030 0.002 PHEHC 206 TYR 0.028 0.001 TYRFC 212 ARG 0.038 0.001 ARGGd 82 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30576 Ramachandran restraints generated. 15288 Oldfield, 0 Emsley, 15288 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30576 Ramachandran restraints generated. 15288 Oldfield, 0 Emsley, 15288 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 647 residues out of total 9399 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 646 time to evaluate : 8.151 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: AD 27 LYS cc_start: 0.8313 (mptt) cc_final: 0.8071 (mmtm) REVERT: AD 134 ASP cc_start: 0.8713 (t0) cc_final: 0.8501 (t0) REVERT: AD 135 ILE cc_start: 0.8515 (pt) cc_final: 0.8246 (pt) REVERT: AH 312 MET cc_start: 0.7831 (tpp) cc_final: 0.7552 (tpp) REVERT: AH 329 MET cc_start: 0.6694 (mtt) cc_final: 0.6318 (mpp) REVERT: Ad 52 MET cc_start: 0.9590 (tpt) cc_final: 0.9372 (tpp) REVERT: Ad 55 MET cc_start: 0.8023 (tpt) cc_final: 0.7549 (tpt) REVERT: BC 94 TYR cc_start: 0.7992 (m-10) cc_final: 0.7785 (m-10) REVERT: BD 27 LYS cc_start: 0.7849 (mmtm) cc_final: 0.7533 (mmtm) REVERT: BH 355 MET cc_start: 0.6479 (mmm) cc_final: 0.6044 (mmm) REVERT: Bd 43 GLU cc_start: 0.8908 (mp0) cc_final: 0.8489 (mp0) REVERT: Bd 52 MET cc_start: 0.9615 (tpt) cc_final: 0.9221 (tpt) REVERT: CC 153 MET cc_start: 0.7573 (ttt) cc_final: 0.6858 (tpt) REVERT: CC 201 ARG cc_start: 0.9247 (mtt90) cc_final: 0.9007 (ptp-170) REVERT: CC 220 MET cc_start: 0.7098 (mmp) cc_final: 0.5032 (ttt) REVERT: CD 27 LYS cc_start: 0.8506 (mmtm) cc_final: 0.8303 (mmtt) REVERT: CH 329 MET cc_start: 0.7918 (ttt) cc_final: 0.7235 (ttm) REVERT: CH 333 ASP cc_start: 0.8852 (m-30) cc_final: 0.8299 (p0) REVERT: DC 218 MET cc_start: 0.9594 (mpp) cc_final: 0.9278 (mpp) REVERT: DD 55 MET cc_start: 0.9458 (mmm) cc_final: 0.8932 (tpp) REVERT: DH 312 MET cc_start: 0.5360 (ptp) cc_final: 0.4963 (pmm) REVERT: DK 56 MET cc_start: 0.7810 (ppp) cc_final: 0.7549 (ppp) REVERT: Dd 55 MET cc_start: 0.8489 (ttt) cc_final: 0.8178 (ttt) REVERT: EC 86 GLN cc_start: 0.8936 (mm110) cc_final: 0.8630 (tp-100) REVERT: EC 90 LEU cc_start: 0.8781 (mt) cc_final: 0.8575 (mt) REVERT: EC 153 MET cc_start: 0.8431 (mmt) cc_final: 0.8111 (mmm) REVERT: EC 179 TYR cc_start: 0.9554 (m-80) cc_final: 0.9292 (m-80) REVERT: EC 209 MET cc_start: 0.8023 (pmm) cc_final: 0.7492 (pmm) REVERT: EC 218 MET cc_start: 0.8046 (tpt) cc_final: 0.7715 (tpt) REVERT: EC 220 MET cc_start: 0.5941 (mtt) cc_final: 0.5167 (ttt) REVERT: ED 40 LYS cc_start: 0.7470 (ttmt) cc_final: 0.7256 (mttt) REVERT: EH 329 MET cc_start: 0.8709 (tpt) cc_final: 0.8194 (tpt) REVERT: EH 341 GLN cc_start: 0.9133 (mm-40) cc_final: 0.8853 (pp30) REVERT: Ed 68 ASP cc_start: 0.7695 (p0) cc_final: 0.7438 (p0) REVERT: FC 86 GLN cc_start: 0.8992 (mm-40) cc_final: 0.8599 (tp-100) REVERT: FC 89 ASN cc_start: 0.8402 (m-40) cc_final: 0.7170 (t0) REVERT: FC 90 LEU cc_start: 0.9262 (mt) cc_final: 0.8865 (mt) REVERT: FC 94 TYR cc_start: 0.7761 (m-80) cc_final: 0.7153 (m-80) REVERT: FC 153 MET cc_start: 0.9180 (mmt) cc_final: 0.8697 (mmm) REVERT: FC 218 MET cc_start: 0.8211 (tpt) cc_final: 0.7620 (tpt) REVERT: FD 40 LYS cc_start: 0.8053 (mttt) cc_final: 0.7785 (mttt) REVERT: FD 55 MET cc_start: 0.9813 (ppp) cc_final: 0.9547 (ppp) REVERT: FH 329 MET cc_start: 0.6705 (tpt) cc_final: 0.6306 (tpp) REVERT: FH 355 MET cc_start: 0.4410 (tpp) cc_final: 0.3983 (tpp) REVERT: GC 75 ARG cc_start: 0.9413 (tpm170) cc_final: 0.9088 (tpp-160) REVERT: GC 79 ILE cc_start: 0.8622 (pt) cc_final: 0.8270 (pt) REVERT: GC 86 GLN cc_start: 0.9410 (tp-100) cc_final: 0.8901 (tm-30) REVERT: GC 90 LEU cc_start: 0.9167 (mt) cc_final: 0.8243 (mt) REVERT: GC 151 LEU cc_start: 0.9367 (mm) cc_final: 0.9138 (mm) REVERT: GC 153 MET cc_start: 0.9228 (mmt) cc_final: 0.8641 (mmm) REVERT: GC 192 ASN cc_start: 0.9226 (m110) cc_final: 0.8947 (m110) REVERT: GC 218 MET cc_start: 0.8963 (ttt) cc_final: 0.8734 (tpp) REVERT: GD 40 LYS cc_start: 0.7923 (mttt) cc_final: 0.7033 (mttt) REVERT: GD 43 GLU cc_start: 0.9261 (mt-10) cc_final: 0.8847 (mt-10) REVERT: GH 312 MET cc_start: 0.6281 (mtt) cc_final: 0.5933 (mtt) REVERT: GH 329 MET cc_start: 0.6086 (tpt) cc_final: 0.5469 (tpp) REVERT: GK 123 TYR cc_start: 0.9360 (t80) cc_final: 0.9016 (t80) REVERT: Gd 130 GLU cc_start: 0.8543 (mt-10) cc_final: 0.8115 (mt-10) REVERT: HC 89 ASN cc_start: 0.8850 (m110) cc_final: 0.8217 (t0) REVERT: HC 94 TYR cc_start: 0.9203 (m-80) cc_final: 0.8956 (m-80) REVERT: HC 192 ASN cc_start: 0.9489 (m-40) cc_final: 0.9248 (m-40) REVERT: HH 312 MET cc_start: 0.6613 (mtt) cc_final: 0.6143 (mtt) REVERT: HH 340 MET cc_start: 0.7803 (tpt) cc_final: 0.7462 (tpp) REVERT: HH 355 MET cc_start: 0.8639 (tpt) cc_final: 0.8373 (tpp) REVERT: HK 57 MET cc_start: 0.8501 (mpp) cc_final: 0.8273 (mpp) REVERT: HK 107 LYS cc_start: 0.8721 (mmmt) cc_final: 0.8184 (mmmt) REVERT: Hd 52 MET cc_start: 0.7959 (mmp) cc_final: 0.7751 (mmp) REVERT: IC 89 ASN cc_start: 0.9275 (t0) cc_final: 0.8966 (m-40) REVERT: IC 153 MET cc_start: 0.8703 (tpt) cc_final: 0.8462 (ttt) REVERT: IC 218 MET cc_start: 0.9110 (mpp) cc_final: 0.8516 (mmt) REVERT: IH 312 MET cc_start: 0.7871 (mtt) cc_final: 0.6889 (mpp) REVERT: IH 329 MET cc_start: 0.8119 (tpt) cc_final: 0.7576 (mmm) REVERT: IH 340 MET cc_start: 0.7554 (tpt) cc_final: 0.7301 (tpt) REVERT: IK 123 TYR cc_start: 0.9457 (t80) cc_final: 0.9204 (t80) REVERT: JC 89 ASN cc_start: 0.9505 (t0) cc_final: 0.9219 (m-40) REVERT: JC 195 LEU cc_start: 0.9811 (tt) cc_final: 0.9550 (mm) REVERT: JC 209 MET cc_start: 0.8601 (mtp) cc_final: 0.8326 (mmm) REVERT: JD 43 GLU cc_start: 0.7944 (mm-30) cc_final: 0.7527 (mm-30) REVERT: JD 54 GLU cc_start: 0.9643 (pt0) cc_final: 0.9378 (pt0) REVERT: JH 312 MET cc_start: 0.8361 (mtt) cc_final: 0.7655 (mtt) REVERT: JH 340 MET cc_start: 0.8253 (tpp) cc_final: 0.7699 (tpt) REVERT: JK 57 MET cc_start: 0.8975 (mpp) cc_final: 0.8729 (mpp) REVERT: Jd 32 ASN cc_start: 0.9353 (t0) cc_final: 0.8913 (p0) REVERT: KH 329 MET cc_start: 0.9202 (mmp) cc_final: 0.8889 (mmp) REVERT: Kd 32 ASN cc_start: 0.9464 (t0) cc_final: 0.9051 (p0) REVERT: Kd 52 MET cc_start: 0.9261 (tpt) cc_final: 0.8702 (tpp) REVERT: LH 355 MET cc_start: 0.5352 (tpt) cc_final: 0.5068 (tpt) REVERT: LK 109 PHE cc_start: 0.7621 (m-80) cc_final: 0.7273 (m-80) REVERT: MC 91 ASP cc_start: 0.8565 (p0) cc_final: 0.7961 (p0) REVERT: MC 136 LYS cc_start: 0.7898 (mtmm) cc_final: 0.7507 (ptmm) REVERT: MD 34 SER cc_start: 0.5032 (t) cc_final: 0.4768 (m) REVERT: MH 329 MET cc_start: 0.5802 (ttm) cc_final: 0.5524 (ttm) REVERT: MK 109 PHE cc_start: 0.7574 (m-80) cc_final: 0.7339 (m-80) REVERT: Md 32 ASN cc_start: 0.8261 (m-40) cc_final: 0.7941 (m-40) REVERT: Md 52 MET cc_start: 0.9573 (tmm) cc_final: 0.9218 (tmm) REVERT: BA 189 MET cc_start: 0.8861 (mmm) cc_final: 0.8482 (mmm) REVERT: CA 189 MET cc_start: 0.8759 (mmp) cc_final: 0.7935 (ptt) REVERT: DA 189 MET cc_start: 0.9100 (mmp) cc_final: 0.8541 (ptm) REVERT: EA 115 GLN cc_start: 0.7692 (tt0) cc_final: 0.7135 (tp40) REVERT: EA 133 PHE cc_start: 0.8881 (m-80) cc_final: 0.7906 (m-10) REVERT: EA 189 MET cc_start: 0.9471 (mmp) cc_final: 0.9203 (mmm) REVERT: FA 133 PHE cc_start: 0.8717 (m-10) cc_final: 0.8498 (m-80) REVERT: FA 189 MET cc_start: 0.9446 (mmp) cc_final: 0.9154 (mmm) REVERT: GA 190 MET cc_start: 0.9234 (ttt) cc_final: 0.9011 (tpp) REVERT: GA 203 LEU cc_start: 0.5889 (mp) cc_final: 0.5451 (mt) REVERT: HA 189 MET cc_start: 0.9809 (mmp) cc_final: 0.9565 (mmm) REVERT: IA 189 MET cc_start: 0.9784 (mmp) cc_final: 0.9409 (mmm) REVERT: KA 177 HIS cc_start: 0.9213 (t70) cc_final: 0.8946 (t70) REVERT: KA 180 LYS cc_start: 0.9343 (mtmm) cc_final: 0.9003 (ptmt) REVERT: LA 177 HIS cc_start: 0.8659 (t-90) cc_final: 0.8348 (t-90) REVERT: QA 177 HIS cc_start: 0.8947 (t70) cc_final: 0.8593 (t70) outliers start: 1 outliers final: 0 residues processed: 646 average time/residue: 0.8747 time to fit residues: 995.3174 Evaluate side-chains 513 residues out of total 9399 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 513 time to evaluate : 8.076 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1495 random chunks: chunk 1310 optimal weight: 0.0270 chunk 1380 optimal weight: 0.7980 chunk 1259 optimal weight: 0.9990 chunk 1342 optimal weight: 4.9990 chunk 808 optimal weight: 5.9990 chunk 584 optimal weight: 40.0000 chunk 1054 optimal weight: 10.0000 chunk 412 optimal weight: 5.9990 chunk 1213 optimal weight: 7.9990 chunk 1269 optimal weight: 0.0370 chunk 1338 optimal weight: 4.9990 overall best weight: 1.3720 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** AH 336 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ad 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 336 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Bd 138 GLN ** CH 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 82 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DH 278 ASN ** DK 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** EC 149 GLN ** EC 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** EH 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** EK 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** FC 84 ASN FC 149 GLN ** FH 341 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** GC 82 GLN GC 149 GLN ** GK 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Hd 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** IC 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** IC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** JC 82 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** JC 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** JC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** KC 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** KC 149 GLN ** LK 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ld 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** MD 152 GLN ** Md 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Md 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 177 HIS CA 149 ASN ** DA 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FA 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FA 185 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** GA 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** LA 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6421 moved from start: 1.1929 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.053 110734 Z= 0.190 Angle : 0.635 14.041 151086 Z= 0.343 Chirality : 0.044 0.274 18187 Planarity : 0.004 0.131 19721 Dihedral : 5.203 29.097 16471 Min Nonbonded Distance : 2.040 Molprobity Statistics. All-atom Clashscore : 21.15 Ramachandran Plot: Outliers : 0.01 % Allowed : 7.32 % Favored : 92.67 % Rotamer: Outliers : 0.03 % Allowed : 0.88 % Favored : 99.09 % 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: -2.08 (0.06), residues: 15288 helix: 0.45 (0.08), residues: 3848 sheet: -1.32 (0.08), residues: 3898 loop : -2.44 (0.06), residues: 7542 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.042 0.002 TRPIC 74 HIS 0.007 0.001 HISMD 103 PHE 0.031 0.002 PHEHC 206 TYR 0.027 0.001 TYRDC 212 ARG 0.035 0.000 ARGGd 82 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30576 Ramachandran restraints generated. 15288 Oldfield, 0 Emsley, 15288 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30576 Ramachandran restraints generated. 15288 Oldfield, 0 Emsley, 15288 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 635 residues out of total 9399 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 632 time to evaluate : 8.183 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: AD 134 ASP cc_start: 0.8719 (t0) cc_final: 0.8480 (t0) REVERT: AD 135 ILE cc_start: 0.8524 (pt) cc_final: 0.8210 (pt) REVERT: AH 294 ARG cc_start: 0.9453 (mtm110) cc_final: 0.9242 (ttp-110) REVERT: AH 329 MET cc_start: 0.6885 (mtt) cc_final: 0.6629 (ttp) REVERT: AH 355 MET cc_start: 0.5177 (ttt) cc_final: 0.4394 (ttt) REVERT: Ad 52 MET cc_start: 0.9598 (tpt) cc_final: 0.9375 (tpt) REVERT: Ad 55 MET cc_start: 0.8258 (tpt) cc_final: 0.8015 (tpt) REVERT: BC 153 MET cc_start: 0.8231 (mpp) cc_final: 0.7626 (tpp) REVERT: BD 27 LYS cc_start: 0.7835 (mmtm) cc_final: 0.7421 (mmtt) REVERT: BD 134 ASP cc_start: 0.8829 (t70) cc_final: 0.8596 (t0) REVERT: BH 333 ASP cc_start: 0.8745 (t70) cc_final: 0.8234 (p0) REVERT: BH 335 THR cc_start: 0.7383 (m) cc_final: 0.6986 (m) REVERT: BH 355 MET cc_start: 0.6328 (mmm) cc_final: 0.5902 (mmm) REVERT: BK 163 LYS cc_start: 0.8504 (mptt) cc_final: 0.8258 (mmtt) REVERT: Bd 43 GLU cc_start: 0.8902 (mp0) cc_final: 0.8515 (mp0) REVERT: Bd 52 MET cc_start: 0.9629 (tpt) cc_final: 0.9215 (tpt) REVERT: Bd 55 MET cc_start: 0.7284 (tpt) cc_final: 0.7048 (tpt) REVERT: Bd 138 GLN cc_start: 0.6261 (OUTLIER) cc_final: 0.5748 (tt0) REVERT: CC 153 MET cc_start: 0.7605 (ttt) cc_final: 0.6904 (tpt) REVERT: CC 218 MET cc_start: 0.9404 (mpp) cc_final: 0.8917 (mpp) REVERT: CH 329 MET cc_start: 0.7930 (ttt) cc_final: 0.7654 (ttp) REVERT: DC 86 GLN cc_start: 0.9178 (mp-120) cc_final: 0.8892 (mp10) REVERT: DC 218 MET cc_start: 0.9620 (mpp) cc_final: 0.9335 (mpp) REVERT: DD 55 MET cc_start: 0.9467 (mmm) cc_final: 0.8949 (tpp) REVERT: DH 312 MET cc_start: 0.5359 (ptp) cc_final: 0.5124 (pmm) REVERT: DH 329 MET cc_start: 0.8915 (tpt) cc_final: 0.8561 (tpt) REVERT: DH 355 MET cc_start: 0.6299 (mmp) cc_final: 0.6054 (mmm) REVERT: DK 56 MET cc_start: 0.7896 (ppp) cc_final: 0.7610 (ppp) REVERT: Dd 52 MET cc_start: 0.9611 (tpt) cc_final: 0.9376 (tpt) REVERT: Dd 55 MET cc_start: 0.8541 (ttt) cc_final: 0.8246 (ttt) REVERT: EC 86 GLN cc_start: 0.8959 (mm110) cc_final: 0.8690 (tp-100) REVERT: EC 153 MET cc_start: 0.8530 (mmt) cc_final: 0.8233 (mmm) REVERT: EC 179 TYR cc_start: 0.9539 (m-80) cc_final: 0.9276 (m-80) REVERT: EC 218 MET cc_start: 0.8112 (tpt) cc_final: 0.7768 (tpt) REVERT: EC 220 MET cc_start: 0.6248 (mtt) cc_final: 0.5449 (ttt) REVERT: EH 329 MET cc_start: 0.8670 (tpt) cc_final: 0.8211 (tpt) REVERT: EH 340 MET cc_start: 0.8145 (ppp) cc_final: 0.7787 (ppp) REVERT: EH 341 GLN cc_start: 0.9132 (mm-40) cc_final: 0.8862 (pp30) REVERT: Ed 68 ASP cc_start: 0.7570 (p0) cc_final: 0.7263 (p0) REVERT: FC 86 GLN cc_start: 0.9053 (mm-40) cc_final: 0.8828 (tp-100) REVERT: FC 89 ASN cc_start: 0.8457 (m-40) cc_final: 0.8165 (m110) REVERT: FC 94 TYR cc_start: 0.7871 (m-80) cc_final: 0.7198 (m-80) REVERT: FC 153 MET cc_start: 0.9199 (mmt) cc_final: 0.8746 (mmm) REVERT: FC 218 MET cc_start: 0.8434 (tpt) cc_final: 0.7810 (tpt) REVERT: FD 40 LYS cc_start: 0.8201 (mttt) cc_final: 0.7956 (mttt) REVERT: FD 55 MET cc_start: 0.9786 (ppp) cc_final: 0.9576 (ppp) REVERT: FH 329 MET cc_start: 0.7198 (tpt) cc_final: 0.6751 (tpp) REVERT: FH 341 GLN cc_start: 0.8512 (mm-40) cc_final: 0.7978 (tm-30) REVERT: GC 75 ARG cc_start: 0.9481 (tpm170) cc_final: 0.9133 (tpp-160) REVERT: GC 79 ILE cc_start: 0.8660 (pt) cc_final: 0.8086 (pt) REVERT: GC 86 GLN cc_start: 0.9420 (tp-100) cc_final: 0.9080 (tp-100) REVERT: GC 90 LEU cc_start: 0.9185 (mt) cc_final: 0.8368 (mt) REVERT: GC 94 TYR cc_start: 0.7305 (m-80) cc_final: 0.6931 (m-80) REVERT: GC 151 LEU cc_start: 0.9403 (mm) cc_final: 0.9196 (mm) REVERT: GC 153 MET cc_start: 0.9297 (mmt) cc_final: 0.8744 (mmm) REVERT: GC 189 ASP cc_start: 0.9258 (p0) cc_final: 0.8974 (p0) REVERT: GC 192 ASN cc_start: 0.9244 (m110) cc_final: 0.8994 (m110) REVERT: GC 220 MET cc_start: 0.8258 (mtt) cc_final: 0.7992 (mmt) REVERT: GD 43 GLU cc_start: 0.9269 (mt-10) cc_final: 0.8844 (mt-10) REVERT: GH 312 MET cc_start: 0.6411 (mtt) cc_final: 0.6090 (mtt) REVERT: GH 329 MET cc_start: 0.6459 (tpt) cc_final: 0.5900 (tpp) REVERT: Gd 130 GLU cc_start: 0.8797 (mt-10) cc_final: 0.8381 (mt-10) REVERT: HC 89 ASN cc_start: 0.9015 (m110) cc_final: 0.8293 (t0) REVERT: HC 192 ASN cc_start: 0.9488 (m-40) cc_final: 0.9225 (m-40) REVERT: HC 218 MET cc_start: 0.9171 (mpp) cc_final: 0.8930 (mmp) REVERT: HC 220 MET cc_start: 0.9006 (mtt) cc_final: 0.8701 (mpp) REVERT: HH 312 MET cc_start: 0.6568 (mtt) cc_final: 0.6076 (mtt) REVERT: HH 340 MET cc_start: 0.7841 (tpt) cc_final: 0.7584 (tpp) REVERT: HK 57 MET cc_start: 0.8513 (mpp) cc_final: 0.8292 (mpp) REVERT: HK 107 LYS cc_start: 0.8692 (mmmt) cc_final: 0.8119 (mmmt) REVERT: IC 89 ASN cc_start: 0.9296 (t0) cc_final: 0.8989 (m-40) REVERT: IC 220 MET cc_start: 0.9502 (mtm) cc_final: 0.9146 (mtm) REVERT: IH 312 MET cc_start: 0.8052 (mtt) cc_final: 0.7436 (mtt) REVERT: IK 57 MET cc_start: 0.9161 (mpp) cc_final: 0.8922 (mpp) REVERT: IK 123 TYR cc_start: 0.9467 (t80) cc_final: 0.9215 (t80) REVERT: JC 89 ASN cc_start: 0.9508 (t0) cc_final: 0.9222 (m-40) REVERT: JC 195 LEU cc_start: 0.9815 (tt) cc_final: 0.9580 (mm) REVERT: JC 209 MET cc_start: 0.8659 (mtp) cc_final: 0.8430 (mmm) REVERT: JD 43 GLU cc_start: 0.7832 (mm-30) cc_final: 0.7516 (mm-30) REVERT: JD 55 MET cc_start: 0.8703 (ptp) cc_final: 0.8497 (ptp) REVERT: JH 312 MET cc_start: 0.8302 (mtt) cc_final: 0.7771 (mtt) REVERT: JH 340 MET cc_start: 0.8250 (tpp) cc_final: 0.7903 (tpt) REVERT: JK 57 MET cc_start: 0.9016 (mpp) cc_final: 0.8807 (mpp) REVERT: KC 209 MET cc_start: 0.7862 (mtp) cc_final: 0.7558 (mpp) REVERT: KH 329 MET cc_start: 0.9140 (mmp) cc_final: 0.8848 (mmp) REVERT: Kd 32 ASN cc_start: 0.9445 (t0) cc_final: 0.9052 (p0) REVERT: Kd 52 MET cc_start: 0.9318 (tpt) cc_final: 0.8784 (tpp) REVERT: Kd 152 GLN cc_start: 0.8525 (tp-100) cc_final: 0.8179 (tp-100) REVERT: LH 355 MET cc_start: 0.5313 (tpt) cc_final: 0.4989 (tpt) REVERT: LK 109 PHE cc_start: 0.7584 (m-80) cc_final: 0.7249 (m-80) REVERT: Ld 152 GLN cc_start: 0.8393 (tp40) cc_final: 0.8171 (tp-100) REVERT: MC 91 ASP cc_start: 0.8661 (p0) cc_final: 0.8047 (p0) REVERT: MC 136 LYS cc_start: 0.7656 (mtmm) cc_final: 0.7203 (ptmm) REVERT: MD 34 SER cc_start: 0.5150 (t) cc_final: 0.4883 (m) REVERT: MH 329 MET cc_start: 0.6007 (ttm) cc_final: 0.5712 (ttm) REVERT: MK 57 MET cc_start: 0.8439 (mpp) cc_final: 0.7688 (ptt) REVERT: Md 32 ASN cc_start: 0.8284 (m-40) cc_final: 0.7971 (m-40) REVERT: Md 52 MET cc_start: 0.9551 (tmm) cc_final: 0.9184 (tmm) REVERT: BA 189 MET cc_start: 0.8898 (mmm) cc_final: 0.8501 (mmm) REVERT: CA 189 MET cc_start: 0.8804 (mmp) cc_final: 0.8041 (ptt) REVERT: DA 189 MET cc_start: 0.9051 (mmp) cc_final: 0.8380 (ptm) REVERT: EA 115 GLN cc_start: 0.7802 (tt0) cc_final: 0.7266 (tp40) REVERT: EA 133 PHE cc_start: 0.8953 (m-80) cc_final: 0.8144 (m-10) REVERT: EA 189 MET cc_start: 0.9488 (mmp) cc_final: 0.9224 (mmm) REVERT: FA 189 MET cc_start: 0.9468 (mmp) cc_final: 0.9253 (mmm) REVERT: GA 203 LEU cc_start: 0.6157 (mp) cc_final: 0.5737 (mt) REVERT: HA 189 MET cc_start: 0.9820 (mmp) cc_final: 0.9556 (mmm) REVERT: HA 190 MET cc_start: 0.9325 (tmm) cc_final: 0.8899 (tpp) REVERT: IA 189 MET cc_start: 0.9786 (mmp) cc_final: 0.9397 (mmm) REVERT: KA 177 HIS cc_start: 0.9239 (t70) cc_final: 0.8995 (t70) REVERT: KA 180 LYS cc_start: 0.9384 (mtmm) cc_final: 0.9001 (ptmt) REVERT: LA 177 HIS cc_start: 0.8660 (t-90) cc_final: 0.8355 (t70) REVERT: QA 177 HIS cc_start: 0.8977 (t70) cc_final: 0.8621 (t70) outliers start: 3 outliers final: 0 residues processed: 634 average time/residue: 0.8752 time to fit residues: 977.0668 Evaluate side-chains 509 residues out of total 9399 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 508 time to evaluate : 8.060 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1495 random chunks: chunk 881 optimal weight: 20.0000 chunk 1419 optimal weight: 4.9990 chunk 866 optimal weight: 6.9990 chunk 673 optimal weight: 6.9990 chunk 987 optimal weight: 50.0000 chunk 1489 optimal weight: 10.0000 chunk 1370 optimal weight: 2.9990 chunk 1186 optimal weight: 30.0000 chunk 123 optimal weight: 5.9990 chunk 916 optimal weight: 3.9990 chunk 727 optimal weight: 5.9990 overall best weight: 4.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** AC 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 78 ASN AD 103 HIS ** AH 336 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ad 103 HIS ** Ad 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BC 149 GLN ** BC 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 336 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** CC 149 GLN ** CC 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** CH 283 HIS ** DC 82 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DH 283 HIS ** EC 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** EC 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** EC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** EC 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** EH 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** EK 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** FC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** FD 75 ASN ** GC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** GK 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Hd 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** IC 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** IC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** IC 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** IC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ID 78 ASN ** JC 82 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** JC 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** JC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** KC 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** KC 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** KC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** KD 31 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** KK 147 GLN ** Kd 31 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** LC 149 GLN ** LC 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ld 31 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ld 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** MC 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** MC 139 HIS MC 149 GLN ** MC 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** MD 103 HIS ** MH 336 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** MK 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Md 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Md 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 177 HIS CA 177 HIS ** DA 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DA 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DA 225 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DA 226 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** EA 225 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FA 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FA 185 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** GA 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** GA 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** GA 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** GA 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** GA 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** HA 196 ASN ** IA 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** KA 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** LA 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** QA 185 GLN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6818 moved from start: 1.4304 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.157 110734 Z= 0.321 Angle : 0.805 21.426 151086 Z= 0.435 Chirality : 0.049 0.461 18187 Planarity : 0.006 0.202 19721 Dihedral : 5.929 33.316 16471 Min Nonbonded Distance : 1.965 Molprobity Statistics. All-atom Clashscore : 32.84 Ramachandran Plot: Outliers : 0.01 % Allowed : 9.91 % Favored : 90.08 % Rotamer: Outliers : 0.00 % Allowed : 0.43 % Favored : 99.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.17 % 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: -2.45 (0.06), residues: 15288 helix: -0.18 (0.08), residues: 3848 sheet: -1.38 (0.08), residues: 3578 loop : -2.55 (0.06), residues: 7862 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.091 0.003 TRPIC 74 HIS 0.014 0.002 HISAC 103 PHE 0.036 0.003 PHEHC 206 TYR 0.038 0.003 TYRCC 94 ARG 0.023 0.001 ARGIC 182 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30576 Ramachandran restraints generated. 15288 Oldfield, 0 Emsley, 15288 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30576 Ramachandran restraints generated. 15288 Oldfield, 0 Emsley, 15288 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 583 residues out of total 9399 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 583 time to evaluate : 8.112 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: AC 91 ASP cc_start: 0.8475 (p0) cc_final: 0.8256 (p0) REVERT: AH 329 MET cc_start: 0.8253 (mtt) cc_final: 0.7883 (mpp) REVERT: AH 333 ASP cc_start: 0.9487 (t70) cc_final: 0.9263 (p0) REVERT: AH 355 MET cc_start: 0.6006 (ttt) cc_final: 0.5024 (ttm) REVERT: AK 107 LYS cc_start: 0.8361 (tmtt) cc_final: 0.8095 (tmtt) REVERT: Ad 43 GLU cc_start: 0.9744 (tp30) cc_final: 0.9466 (mt-10) REVERT: Ad 52 MET cc_start: 0.9663 (tpt) cc_final: 0.9383 (tpp) REVERT: BH 355 MET cc_start: 0.7284 (mmm) cc_final: 0.7073 (mmm) REVERT: BK 76 ILE cc_start: 0.7747 (mt) cc_final: 0.7528 (mm) REVERT: BK 107 LYS cc_start: 0.7950 (tmtt) cc_final: 0.7629 (tmtt) REVERT: Bd 43 GLU cc_start: 0.8957 (mp0) cc_final: 0.8582 (mp0) REVERT: Bd 52 MET cc_start: 0.9684 (tpt) cc_final: 0.9276 (tpt) REVERT: Bd 53 LEU cc_start: 0.9583 (tp) cc_final: 0.9170 (mt) REVERT: CC 91 ASP cc_start: 0.8912 (t0) cc_final: 0.8445 (p0) REVERT: CC 94 TYR cc_start: 0.8397 (m-10) cc_final: 0.7890 (m-10) REVERT: CC 153 MET cc_start: 0.7812 (ttt) cc_final: 0.7250 (tpt) REVERT: CC 218 MET cc_start: 0.9525 (mpp) cc_final: 0.9217 (mpp) REVERT: CD 55 MET cc_start: 0.8708 (mmp) cc_final: 0.8202 (tpp) REVERT: CH 312 MET cc_start: 0.7982 (ppp) cc_final: 0.7680 (tmm) REVERT: CH 329 MET cc_start: 0.8965 (ttt) cc_final: 0.8560 (ttm) REVERT: CK 57 MET cc_start: 0.8986 (mpp) cc_final: 0.8752 (mpp) REVERT: Cd 52 MET cc_start: 0.9514 (tpt) cc_final: 0.9231 (tpt) REVERT: DC 86 GLN cc_start: 0.9159 (mp-120) cc_final: 0.8884 (mp10) REVERT: DC 153 MET cc_start: 0.8564 (ttm) cc_final: 0.8183 (ttt) REVERT: DD 55 MET cc_start: 0.9410 (mmm) cc_final: 0.9181 (tpp) REVERT: DK 182 ILE cc_start: 0.8982 (mm) cc_final: 0.8619 (tt) REVERT: Dd 52 MET cc_start: 0.9691 (tpt) cc_final: 0.9402 (tpt) REVERT: Dd 68 ASP cc_start: 0.6429 (p0) cc_final: 0.6072 (p0) REVERT: EC 86 GLN cc_start: 0.9018 (mm110) cc_final: 0.8542 (pt0) REVERT: EC 153 MET cc_start: 0.9134 (mmt) cc_final: 0.8747 (mmm) REVERT: EC 209 MET cc_start: 0.8554 (pmm) cc_final: 0.8335 (pmm) REVERT: EC 218 MET cc_start: 0.8239 (tpt) cc_final: 0.7999 (tpp) REVERT: EC 220 MET cc_start: 0.6970 (mtt) cc_final: 0.6083 (ttt) REVERT: ED 40 LYS cc_start: 0.7970 (mttt) cc_final: 0.7734 (mttt) REVERT: EH 329 MET cc_start: 0.9062 (tpt) cc_final: 0.8433 (tpt) REVERT: EH 341 GLN cc_start: 0.9234 (mm-40) cc_final: 0.8931 (pp30) REVERT: EK 114 ILE cc_start: 0.8380 (mp) cc_final: 0.8061 (tp) REVERT: EK 142 GLU cc_start: 0.8413 (mt-10) cc_final: 0.8074 (mm-30) REVERT: Ed 68 ASP cc_start: 0.8014 (p0) cc_final: 0.7680 (p0) REVERT: FC 86 GLN cc_start: 0.9202 (mm-40) cc_final: 0.9002 (mm110) REVERT: FC 89 ASN cc_start: 0.8915 (m-40) cc_final: 0.8631 (m110) REVERT: FC 94 TYR cc_start: 0.8315 (m-80) cc_final: 0.7711 (m-80) REVERT: FC 153 MET cc_start: 0.9401 (mmt) cc_final: 0.8865 (mtp) REVERT: FC 218 MET cc_start: 0.8484 (tpt) cc_final: 0.7850 (tpt) REVERT: FD 40 LYS cc_start: 0.8847 (mttt) cc_final: 0.8548 (mttt) REVERT: FD 52 MET cc_start: 0.9791 (ptp) cc_final: 0.9574 (mtt) REVERT: FH 329 MET cc_start: 0.8323 (tpt) cc_final: 0.7537 (tpp) REVERT: FH 340 MET cc_start: 0.8372 (mmt) cc_final: 0.7840 (mmt) REVERT: Fd 68 ASP cc_start: 0.8317 (p0) cc_final: 0.7979 (p0) REVERT: Fd 88 SER cc_start: 0.9014 (t) cc_final: 0.8622 (m) REVERT: GC 75 ARG cc_start: 0.9489 (tpm170) cc_final: 0.8965 (tpp-160) REVERT: GC 79 ILE cc_start: 0.8733 (pt) cc_final: 0.7596 (pt) REVERT: GC 86 GLN cc_start: 0.9494 (tp-100) cc_final: 0.9131 (tp-100) REVERT: GC 153 MET cc_start: 0.9172 (mmt) cc_final: 0.8826 (mmp) REVERT: GC 218 MET cc_start: 0.9234 (tpt) cc_final: 0.8675 (tpt) REVERT: GC 220 MET cc_start: 0.8605 (mtt) cc_final: 0.8385 (mtt) REVERT: GD 40 LYS cc_start: 0.8588 (mttt) cc_final: 0.8345 (mttt) REVERT: GH 312 MET cc_start: 0.7781 (mtt) cc_final: 0.7421 (mtt) REVERT: GH 329 MET cc_start: 0.8121 (tpt) cc_final: 0.7290 (tpp) REVERT: Gd 130 GLU cc_start: 0.8912 (mt-10) cc_final: 0.8462 (mt-10) REVERT: HC 89 ASN cc_start: 0.9064 (m110) cc_final: 0.8328 (t0) REVERT: HC 153 MET cc_start: 0.9338 (tpt) cc_final: 0.9114 (tpp) REVERT: HH 312 MET cc_start: 0.7912 (mtt) cc_final: 0.7197 (mtt) REVERT: HH 340 MET cc_start: 0.8643 (tpt) cc_final: 0.8404 (tpp) REVERT: HK 57 MET cc_start: 0.8855 (mpp) cc_final: 0.8547 (mpp) REVERT: IH 312 MET cc_start: 0.8669 (mtt) cc_final: 0.8099 (mtt) REVERT: IH 329 MET cc_start: 0.8927 (mmm) cc_final: 0.8567 (mmm) REVERT: IK 57 MET cc_start: 0.9183 (mpp) cc_final: 0.8920 (mpp) REVERT: IK 123 TYR cc_start: 0.9528 (t80) cc_final: 0.9201 (t80) REVERT: JC 89 ASN cc_start: 0.9663 (t0) cc_final: 0.9423 (m-40) REVERT: JC 195 LEU cc_start: 0.9914 (tt) cc_final: 0.9704 (mm) REVERT: JD 43 GLU cc_start: 0.8468 (mm-30) cc_final: 0.7982 (mm-30) REVERT: JD 55 MET cc_start: 0.9176 (ptp) cc_final: 0.8897 (ptp) REVERT: JH 312 MET cc_start: 0.8681 (mtt) cc_final: 0.7846 (mtt) REVERT: JH 340 MET cc_start: 0.8754 (tpp) cc_final: 0.8258 (tpp) REVERT: JH 355 MET cc_start: 0.8615 (tpt) cc_final: 0.8385 (tpt) REVERT: JK 57 MET cc_start: 0.9184 (mpp) cc_final: 0.8871 (mpp) REVERT: Jd 32 ASN cc_start: 0.9401 (t0) cc_final: 0.8917 (p0) REVERT: Jd 86 ASP cc_start: 0.8780 (p0) cc_final: 0.8557 (p0) REVERT: KH 329 MET cc_start: 0.9207 (mmp) cc_final: 0.8195 (mmp) REVERT: KH 355 MET cc_start: 0.6961 (ttt) cc_final: 0.6593 (tpt) REVERT: Kd 32 ASN cc_start: 0.9590 (t0) cc_final: 0.9182 (p0) REVERT: Kd 52 MET cc_start: 0.9552 (tpt) cc_final: 0.8633 (tpt) REVERT: LK 109 PHE cc_start: 0.8472 (m-80) cc_final: 0.7949 (m-80) REVERT: MC 91 ASP cc_start: 0.8847 (p0) cc_final: 0.8388 (p0) REVERT: MC 94 TYR cc_start: 0.8950 (m-80) cc_final: 0.8713 (m-80) REVERT: MD 52 MET cc_start: 0.9376 (mtt) cc_final: 0.9099 (mtt) REVERT: MH 329 MET cc_start: 0.7136 (ttm) cc_final: 0.6892 (ttm) REVERT: MH 340 MET cc_start: 0.8764 (tpt) cc_final: 0.8131 (tpt) REVERT: Md 32 ASN cc_start: 0.8765 (m-40) cc_final: 0.8411 (m-40) REVERT: Md 35 ASP cc_start: 0.9276 (p0) cc_final: 0.9063 (p0) REVERT: Md 38 THR cc_start: 0.9439 (t) cc_final: 0.9212 (t) REVERT: Md 52 MET cc_start: 0.9556 (tmm) cc_final: 0.9150 (tmm) REVERT: Md 93 GLU cc_start: 0.8596 (pt0) cc_final: 0.7921 (pm20) REVERT: BA 189 MET cc_start: 0.9206 (mmm) cc_final: 0.8724 (mmm) REVERT: CA 189 MET cc_start: 0.9083 (mmp) cc_final: 0.8511 (mmm) REVERT: DA 189 MET cc_start: 0.9356 (mmp) cc_final: 0.9091 (mmm) REVERT: EA 115 GLN cc_start: 0.8501 (tt0) cc_final: 0.8130 (tp40) REVERT: EA 189 MET cc_start: 0.9710 (mmp) cc_final: 0.9496 (mmm) REVERT: FA 133 PHE cc_start: 0.8960 (m-80) cc_final: 0.8326 (m-80) REVERT: GA 189 MET cc_start: 0.9827 (mmp) cc_final: 0.9566 (mmp) REVERT: HA 189 MET cc_start: 0.9823 (mmp) cc_final: 0.9584 (mmm) REVERT: IA 189 MET cc_start: 0.9793 (mmp) cc_final: 0.9369 (mmp) REVERT: LA 177 HIS cc_start: 0.9004 (t-90) cc_final: 0.8789 (t70) REVERT: QA 177 HIS cc_start: 0.9167 (t70) cc_final: 0.8793 (t70) outliers start: 0 outliers final: 0 residues processed: 583 average time/residue: 0.8907 time to fit residues: 914.1385 Evaluate side-chains 477 residues out of total 9399 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 477 time to evaluate : 7.746 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1495 random chunks: chunk 942 optimal weight: 10.0000 chunk 1263 optimal weight: 6.9990 chunk 363 optimal weight: 1.9990 chunk 1093 optimal weight: 50.0000 chunk 175 optimal weight: 40.0000 chunk 329 optimal weight: 8.9990 chunk 1187 optimal weight: 50.0000 chunk 497 optimal weight: 7.9990 chunk 1219 optimal weight: 7.9990 chunk 150 optimal weight: 9.9990 chunk 218 optimal weight: 4.9990 overall best weight: 5.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AC 123 GLN ** AC 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 336 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ad 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ad 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 336 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Bd 146 HIS ** CC 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CH 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Cd 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 82 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Dd 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** EC 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** EC 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** EC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** EC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** EC 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ED 75 ASN ** ED 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** EH 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** EK 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** EK 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** FC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Fd 146 HIS GC 149 GLN ** GK 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** IC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** IC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** IC 186 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** IH 341 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Id 32 ASN ** JC 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** JC 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** JC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** KC 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** KC 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** KC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** KK 73 ASN ** Kd 31 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** LC 149 GLN LH 351 HIS LK 61 ASN ** Ld 31 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ld 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** MC 149 GLN MD 78 ASN ** Md 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Md 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 177 HIS ** AA 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 226 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BA 112 GLN CA 112 GLN CA 177 HIS ** CA 225 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DA 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DA 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DA 226 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** EA 149 ASN ** FA 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FA 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FA 185 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** GA 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** GA 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** KA 196 ASN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3534 r_free = 0.3534 target = 0.035579 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 66)----------------| | r_work = 0.3281 r_free = 0.3281 target = 0.028680 restraints weight = 1882905.967| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 27)----------------| | r_work = 0.3302 r_free = 0.3302 target = 0.029141 restraints weight = 1481113.380| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3317 r_free = 0.3317 target = 0.029505 restraints weight = 1231703.700| |-----------------------------------------------------------------------------| r_work (final): 0.3250 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7382 moved from start: 1.6763 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.247 110734 Z= 0.338 Angle : 0.800 15.603 151086 Z= 0.435 Chirality : 0.049 0.694 18187 Planarity : 0.006 0.191 19721 Dihedral : 6.051 33.464 16471 Min Nonbonded Distance : 1.987 Molprobity Statistics. All-atom Clashscore : 32.05 Ramachandran Plot: Outliers : 0.05 % Allowed : 9.31 % Favored : 90.63 % Rotamer: Outliers : 0.00 % Allowed : 0.63 % Favored : 99.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % 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: -2.61 (0.06), residues: 15288 helix: -0.45 (0.07), residues: 3927 sheet: -1.44 (0.09), residues: 3431 loop : -2.61 (0.06), residues: 7930 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.089 0.003 TRPFC 262 HIS 0.010 0.002 HISFH 351 PHE 0.037 0.003 PHEHC 206 TYR 0.082 0.003 TYRGC 179 ARG 0.039 0.001 ARGCC 201 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 19700.72 seconds wall clock time: 349 minutes 54.93 seconds (20994.93 seconds total)