Starting phenix.real_space_refine on Mon Mar 25 04:29:03 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6q14_20310/03_2024/6q14_20310_neut.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6q14_20310/03_2024/6q14_20310.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6q14_20310/03_2024/6q14_20310.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6q14_20310/03_2024/6q14_20310.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6q14_20310/03_2024/6q14_20310_neut.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6q14_20310/03_2024/6q14_20310_neut.pdb" } resolution = 3.8 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= 0.000 sd= 0.006 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 454 5.16 5 C 94137 2.51 5 N 25679 2.21 5 O 27603 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "AA GLU 30": "OE1" <-> "OE2" Residue "AA TYR 56": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AA TYR 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AA GLU 138": "OE1" <-> "OE2" Residue "AA TYR 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AA ASP 166": "OD1" <-> "OD2" Residue "AA ASP 181": "OD1" <-> "OD2" Residue "AB ASP 20": "OD1" <-> "OD2" Residue "AB ASP 22": "OD1" <-> "OD2" Residue "AB GLU 62": "OE1" <-> "OE2" Residue "AB ASP 92": "OD1" <-> "OD2" Residue "AB TYR 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AB ASP 135": "OD1" <-> "OD2" Residue "AB GLU 138": "OE1" <-> "OE2" Residue "AB TYR 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AB GLU 155": "OE1" <-> "OE2" Residue "AB ASP 177": "OD1" <-> "OD2" Residue "AB ASP 192": "OD1" <-> "OD2" Residue "AC ASP 20": "OD1" <-> "OD2" Residue "AC ASP 28": "OD1" <-> "OD2" Residue "AC GLU 30": "OE1" <-> "OE2" Residue "AC GLU 34": "OE1" <-> "OE2" Residue "AC ASP 50": "OD1" <-> "OD2" Residue "AC GLU 62": "OE1" <-> "OE2" Residue "AC ASP 64": "OD1" <-> "OD2" Residue "AC TYR 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AC ASP 92": "OD1" <-> "OD2" Residue "AC TYR 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AC ASP 133": "OD1" <-> "OD2" Residue "AC ARG 141": "NH1" <-> "NH2" Residue "AC GLU 155": "OE1" <-> "OE2" Residue "AD ASP 20": "OD1" <-> "OD2" Residue "AD ASP 28": "OD1" <-> "OD2" Residue "AD GLU 34": "OE1" <-> "OE2" Residue "AD TYR 56": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AD ASP 92": "OD1" <-> "OD2" Residue "AD TYR 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AD ASP 133": "OD1" <-> "OD2" Residue "AD TYR 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AD ASP 166": "OD1" <-> "OD2" Residue "AD ASP 179": "OD1" <-> "OD2" Residue "AE ASP 22": "OD1" <-> "OD2" Residue "AE GLU 34": "OE1" <-> "OE2" Residue "AE TYR 56": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AE GLU 62": "OE1" <-> "OE2" Residue "AE TYR 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AE GLU 121": "OE1" <-> "OE2" Residue "AE TYR 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AE GLU 155": "OE1" <-> "OE2" Residue "AE ASP 166": "OD1" <-> "OD2" Residue "AE ASP 181": "OD1" <-> "OD2" Residue "AF GLU 34": "OE1" <-> "OE2" Residue "AF GLU 45": "OE1" <-> "OE2" Residue "AF TYR 56": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AF ASP 64": "OD1" <-> "OD2" Residue "AF TYR 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AF ASP 133": "OD1" <-> "OD2" Residue "AF ASP 135": "OD1" <-> "OD2" Residue "AF ARG 141": "NH1" <-> "NH2" Residue "AF TYR 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AF ASP 177": "OD1" <-> "OD2" Residue "AG ASP 20": "OD1" <-> "OD2" Residue "AG TYR 56": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AG TYR 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AG ARG 141": "NH1" <-> "NH2" Residue "0 PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 ASP 70": "OD1" <-> "OD2" Residue "0 ASP 93": "OD1" <-> "OD2" Residue "0 ARG 100": "NH1" <-> "NH2" Residue "0 ARG 109": "NH1" <-> "NH2" Residue "0 GLU 110": "OE1" <-> "OE2" Residue "0 GLU 154": "OE1" <-> "OE2" Residue "0 PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 ASP 206": "OD1" <-> "OD2" Residue "0 ASP 221": "OD1" <-> "OD2" Residue "1 PHE 30": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ASP 70": "OD1" <-> "OD2" Residue "1 TYR 74": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ASP 97": "OD1" <-> "OD2" Residue "1 ARG 109": "NH1" <-> "NH2" Residue "1 GLU 116": "OE1" <-> "OE2" Residue "1 ASP 173": "OD1" <-> "OD2" Residue "1 ASP 206": "OD1" <-> "OD2" Residue "1 ASP 221": "OD1" <-> "OD2" Residue "2 PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 30": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ASP 70": "OD1" <-> "OD2" Residue "2 ASP 93": "OD1" <-> "OD2" Residue "2 ASP 101": "OD1" <-> "OD2" Residue "2 GLU 116": "OE1" <-> "OE2" Residue "2 ASP 206": "OD1" <-> "OD2" Residue "3 ASP 4": "OD1" <-> "OD2" Residue "3 ASP 70": "OD1" <-> "OD2" Residue "3 ASP 93": "OD1" <-> "OD2" Residue "3 ASP 97": "OD1" <-> "OD2" Residue "3 ARG 109": "NH1" <-> "NH2" Residue "3 GLU 110": "OE1" <-> "OE2" Residue "3 PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 GLU 116": "OE1" <-> "OE2" Residue "3 GLU 139": "OE1" <-> "OE2" Residue "3 GLU 154": "OE1" <-> "OE2" Residue "3 TYR 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ASP 93": "OD1" <-> "OD2" Residue "4 ARG 100": "NH1" <-> "NH2" Residue "4 GLU 110": "OE1" <-> "OE2" Residue "4 TYR 124": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 GLU 126": "OE1" <-> "OE2" Residue "4 GLU 127": "OE1" <-> "OE2" Residue "4 GLU 129": "OE1" <-> "OE2" Residue "4 ASP 136": "OD1" <-> "OD2" Residue "4 GLU 137": "OE1" <-> "OE2" Residue "4 GLU 139": "OE1" <-> "OE2" Residue "4 PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ASP 173": "OD1" <-> "OD2" Residue "4 ASP 221": "OD1" <-> "OD2" Residue "5 PHE 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ASP 103": "OD1" <-> "OD2" Residue "5 PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ASP 148": "OD1" <-> "OD2" Residue "5 GLU 162": "OE1" <-> "OE2" Residue "5 ARG 204": "NH1" <-> "NH2" Residue "5 PHE 231": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ASP 237": "OD1" <-> "OD2" Residue "5 GLU 255": "OE1" <-> "OE2" Residue "7 ASP 3": "OD1" <-> "OD2" Residue "7 GLU 44": "OE1" <-> "OE2" Residue "7 PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 GLU 69": "OE1" <-> "OE2" Residue "7 ARG 76": "NH1" <-> "NH2" Residue "7 PHE 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 GLU 69": "OE1" <-> "OE2" Residue "8 ARG 76": "NH1" <-> "NH2" Residue "8 PHE 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 GLU 44": "OE1" <-> "OE2" Residue "9 GLU 69": "OE1" <-> "OE2" Residue "9 ARG 76": "NH1" <-> "NH2" Residue "9 PHE 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AH ASP 20": "OD1" <-> "OD2" Residue "AH TYR 56": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AH GLU 62": "OE1" <-> "OE2" Residue "AH TYR 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AH GLU 138": "OE1" <-> "OE2" Residue "AH ARG 141": "NH1" <-> "NH2" Residue "AH GLU 155": "OE1" <-> "OE2" Residue "AH ASP 177": "OD1" <-> "OD2" Residue "AH ASP 181": "OD1" <-> "OD2" Residue "AH ASP 192": "OD1" <-> "OD2" Residue "AI GLU 30": "OE1" <-> "OE2" Residue "AI GLU 34": "OE1" <-> "OE2" Residue "AI TYR 56": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AI GLU 62": "OE1" <-> "OE2" Residue "AI ASP 92": "OD1" <-> "OD2" Residue "AI GLU 121": "OE1" <-> "OE2" Residue "AI TYR 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AI ASP 133": "OD1" <-> "OD2" Residue "AI GLU 138": "OE1" <-> "OE2" Residue "AI ARG 141": "NH1" <-> "NH2" Residue "AI TYR 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 172": "OE1" <-> "OE2" Residue "E ASP 174": "OD1" <-> "OD2" Residue "E GLU 182": "OE1" <-> "OE2" Residue "E ASP 191": "OD1" <-> "OD2" Residue "E TYR 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 227": "OE1" <-> "OE2" Residue "E GLU 252": "OE1" <-> "OE2" Residue "E GLU 273": "OE1" <-> "OE2" Residue "E TYR 285": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 287": "OD1" <-> "OD2" Residue "E PHE 325": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 369": "NH1" <-> "NH2" Residue "E GLU 376": "OE1" <-> "OE2" Residue "E TYR 387": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 40": "OD1" <-> "OD2" Residue "Q ASP 76": "OD1" <-> "OD2" Residue "Q TYR 100": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 115": "NH1" <-> "NH2" Residue "Q ARG 139": "NH1" <-> "NH2" Residue "Q ASP 157": "OD1" <-> "OD2" Residue "Q ASP 167": "OD1" <-> "OD2" Residue "R GLU 172": "OE1" <-> "OE2" Residue "R GLU 180": "OE1" <-> "OE2" Residue "R TYR 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 203": "OD1" <-> "OD2" Residue "R GLU 227": "OE1" <-> "OE2" Residue "R GLU 252": "OE1" <-> "OE2" Residue "R TYR 285": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 325": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 332": "OD1" <-> "OD2" Residue "R ASP 333": "OD1" <-> "OD2" Residue "R PHE 357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 360": "OE1" <-> "OE2" Residue "R TYR 373": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 388": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 174": "OD1" <-> "OD2" Residue "S ASP 191": "OD1" <-> "OD2" Residue "S ASP 217": "OD1" <-> "OD2" Residue "S ASP 237": "OD1" <-> "OD2" Residue "S ASP 251": "OD1" <-> "OD2" Residue "S GLU 273": "OE1" <-> "OE2" Residue "S TYR 285": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 360": "OE1" <-> "OE2" Residue "S PHE 371": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 373": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 378": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 203": "OD1" <-> "OD2" Residue "T ASP 215": "OD1" <-> "OD2" Residue "T ASP 237": "OD1" <-> "OD2" Residue "T GLU 273": "OE1" <-> "OE2" Residue "T TYR 285": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 344": "OD1" <-> "OD2" Residue "T GLU 360": "OE1" <-> "OE2" Residue "T ARG 369": "NH1" <-> "NH2" Residue "T TYR 387": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 182": "OE1" <-> "OE2" Residue "U ASP 191": "OD1" <-> "OD2" Residue "U GLU 201": "OE1" <-> "OE2" Residue "U ASP 203": "OD1" <-> "OD2" Residue "U ASP 237": "OD1" <-> "OD2" Residue "U TYR 239": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 285": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 325": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 373": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 378": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 387": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 388": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 172": "OE1" <-> "OE2" Residue "V ASP 174": "OD1" <-> "OD2" Residue "V GLU 180": "OE1" <-> "OE2" Residue "V TYR 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 201": "OE1" <-> "OE2" Residue "V ASP 215": "OD1" <-> "OD2" Residue "V ASP 217": "OD1" <-> "OD2" Residue "V GLU 225": "OE1" <-> "OE2" Residue "V GLU 227": "OE1" <-> "OE2" Residue "V ASP 237": "OD1" <-> "OD2" Residue "V GLU 273": "OE1" <-> "OE2" Residue "V TYR 285": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 295": "OD1" <-> "OD2" Residue "V ASP 332": "OD1" <-> "OD2" Residue "V ASP 333": "OD1" <-> "OD2" Residue "V ASP 363": "OD1" <-> "OD2" Residue "V PHE 371": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 172": "OE1" <-> "OE2" Residue "W ASP 174": "OD1" <-> "OD2" Residue "W GLU 201": "OE1" <-> "OE2" Residue "W GLU 225": "OE1" <-> "OE2" Residue "W GLU 228": "OE1" <-> "OE2" Residue "W ASP 237": "OD1" <-> "OD2" Residue "W TYR 285": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 325": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ASP 332": "OD1" <-> "OD2" Residue "W ARG 369": "NH1" <-> "NH2" Residue "W GLU 376": "OE1" <-> "OE2" Residue "W TYR 387": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 172": "OE1" <-> "OE2" Residue "X ASP 174": "OD1" <-> "OD2" Residue "X GLU 182": "OE1" <-> "OE2" Residue "X ASP 191": "OD1" <-> "OD2" Residue "X TYR 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 201": "OE1" <-> "OE2" Residue "X ASP 203": "OD1" <-> "OD2" Residue "X ASP 217": "OD1" <-> "OD2" Residue "X ASP 237": "OD1" <-> "OD2" Residue "X TYR 239": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 240": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 285": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 295": "OD1" <-> "OD2" Residue "X ASP 296": "OD1" <-> "OD2" Residue "X PHE 325": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 332": "OD1" <-> "OD2" Residue "X ASP 364": "OD1" <-> "OD2" Residue "X PHE 371": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 373": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 378": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 388": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 172": "OE1" <-> "OE2" Residue "Y ASP 203": "OD1" <-> "OD2" Residue "Y ASP 215": "OD1" <-> "OD2" Residue "Y ASP 237": "OD1" <-> "OD2" Residue "Y TYR 239": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 273": "OE1" <-> "OE2" Residue "Y TYR 285": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 287": "OD1" <-> "OD2" Residue "Y ASP 363": "OD1" <-> "OD2" Residue "Y PHE 371": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 378": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 191": "OD1" <-> "OD2" Residue "Z ASP 217": "OD1" <-> "OD2" Residue "Z GLU 228": "OE1" <-> "OE2" Residue "Z ASP 237": "OD1" <-> "OD2" Residue "Z TYR 285": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 325": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 344": "OD1" <-> "OD2" Residue "Z PHE 357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 369": "NH1" <-> "NH2" Residue "Z GLU 376": "OE1" <-> "OE2" Residue "Z TYR 387": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AL ASP 20": "OD1" <-> "OD2" Residue "AL GLU 34": "OE1" <-> "OE2" Residue "AL ASP 50": "OD1" <-> "OD2" Residue "AL TYR 106": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AL GLU 121": "OE1" <-> "OE2" Residue "AL TYR 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AL GLU 138": "OE1" <-> "OE2" Residue "AL ARG 141": "NH1" <-> "NH2" Residue "AL GLU 155": "OE1" <-> "OE2" Residue "a GLU 182": "OE1" <-> "OE2" Residue "a ASP 203": "OD1" <-> "OD2" Residue "a GLU 227": "OE1" <-> "OE2" Residue "a ASP 237": "OD1" <-> "OD2" Residue "a TYR 285": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 335": "OE1" <-> "OE2" Residue "a ASP 344": "OD1" <-> "OD2" Residue "a ASP 363": "OD1" <-> "OD2" Residue "a GLU 376": "OE1" <-> "OE2" Residue "a TYR 378": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 388": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 172": "OE1" <-> "OE2" Residue "b GLU 180": "OE1" <-> "OE2" Residue "b GLU 182": "OE1" <-> "OE2" Residue "b TYR 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 203": "OD1" <-> "OD2" Residue "b GLU 227": "OE1" <-> "OE2" Residue "b TYR 239": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 252": "OE1" <-> "OE2" Residue "b GLU 273": "OE1" <-> "OE2" Residue "b TYR 285": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 287": "OD1" <-> "OD2" Residue "b PHE 325": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 332": "OD1" <-> "OD2" Residue "b GLU 335": "OE1" <-> "OE2" Residue "b ASP 364": "OD1" <-> "OD2" Residue "b PHE 371": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 378": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 388": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 182": "OE1" <-> "OE2" Residue "c TYR 239": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 252": "OE1" <-> "OE2" Residue "c TYR 285": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 295": "OD1" <-> "OD2" Residue "c ASP 296": "OD1" <-> "OD2" Residue "c PHE 325": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 332": "OD1" <-> "OD2" Residue "c ARG 369": "NH1" <-> "NH2" Residue "c GLU 376": "OE1" <-> "OE2" Residue "c TYR 387": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 203": "OD1" <-> "OD2" Residue "d ASP 237": "OD1" <-> "OD2" Residue "d GLU 271": "OE1" <-> "OE2" Residue "d GLU 273": "OE1" <-> "OE2" Residue "d TYR 285": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 325": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 388": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 172": "OE1" <-> "OE2" Residue "e ASP 174": "OD1" <-> "OD2" Residue "e GLU 180": "OE1" <-> "OE2" Residue "e GLU 201": "OE1" <-> "OE2" Residue "e GLU 227": "OE1" <-> "OE2" Residue "e ASP 251": "OD1" <-> "OD2" Residue "e TYR 285": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 333": "OD1" <-> "OD2" Residue "e GLU 360": "OE1" <-> "OE2" Residue "e PHE 371": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 378": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 172": "OE1" <-> "OE2" Residue "f GLU 182": "OE1" <-> "OE2" Residue "f ASP 191": "OD1" <-> "OD2" Residue "f TYR 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 201": "OE1" <-> "OE2" Residue "f ASP 203": "OD1" <-> "OD2" Residue "f ASP 215": "OD1" <-> "OD2" Residue "f ASP 237": "OD1" <-> "OD2" Residue "f GLU 273": "OE1" <-> "OE2" Residue "f PHE 325": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 332": "OD1" <-> "OD2" Residue "f ASP 333": "OD1" <-> "OD2" Residue "f ASP 344": "OD1" <-> "OD2" Residue "f ARG 369": "NH1" <-> "NH2" Residue "f TYR 387": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 172": "OE1" <-> "OE2" Residue "g ASP 174": "OD1" <-> "OD2" Residue "g ASP 191": "OD1" <-> "OD2" Residue "g TYR 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 217": "OD1" <-> "OD2" Residue "g GLU 225": "OE1" <-> "OE2" Residue "g GLU 227": "OE1" <-> "OE2" Residue "g TYR 239": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 273": "OE1" <-> "OE2" Residue "g TYR 285": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 295": "OD1" <-> "OD2" Residue "g PHE 325": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 347": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 371": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 388": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 174": "OD1" <-> "OD2" Residue "h GLU 180": "OE1" <-> "OE2" Residue "h GLU 182": "OE1" <-> "OE2" Residue "h GLU 201": "OE1" <-> "OE2" Residue "h ASP 217": "OD1" <-> "OD2" Residue "h GLU 225": "OE1" <-> "OE2" Residue "h GLU 227": "OE1" <-> "OE2" Residue "h GLU 271": "OE1" <-> "OE2" Residue "h TYR 285": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 287": "OD1" <-> "OD2" Residue "h PHE 325": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 360": "OE1" <-> "OE2" Residue "h PHE 371": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 388": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 180": "OE1" <-> "OE2" Residue "i ASP 203": "OD1" <-> "OD2" Residue "i GLU 228": "OE1" <-> "OE2" Residue "i ASP 237": "OD1" <-> "OD2" Residue "i TYR 239": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 252": "OE1" <-> "OE2" Residue "i TYR 285": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 325": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ARG 369": "NH1" <-> "NH2" Residue "i GLU 376": "OE1" <-> "OE2" Residue "i TYR 387": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 174": "OD1" <-> "OD2" Residue "j ASP 191": "OD1" <-> "OD2" Residue "j GLU 201": "OE1" <-> "OE2" Residue "j ASP 203": "OD1" <-> "OD2" Residue "j ASP 215": "OD1" <-> "OD2" Residue "j GLU 225": "OE1" <-> "OE2" Residue "j ASP 237": "OD1" <-> "OD2" Residue "j GLU 271": "OE1" <-> "OE2" Residue "j TYR 285": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 287": "OD1" <-> "OD2" Residue "j ASP 296": "OD1" <-> "OD2" Residue "j PHE 325": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 332": "OD1" <-> "OD2" Residue "j ASP 344": "OD1" <-> "OD2" Residue "j PHE 371": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 373": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 376": "OE1" <-> "OE2" Residue "j TYR 378": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 388": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 225": "OE1" <-> "OE2" Residue "k GLU 227": "OE1" <-> "OE2" Residue "k GLU 252": "OE1" <-> "OE2" Residue "k TYR 285": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 325": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ASP 363": "OD1" <-> "OD2" Residue "k ASP 364": "OD1" <-> "OD2" Residue "k PHE 371": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 378": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 388": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 172": "OE1" <-> "OE2" Residue "l ASP 174": "OD1" <-> "OD2" Residue "l GLU 180": "OE1" <-> "OE2" Residue "l GLU 201": "OE1" <-> "OE2" Residue "l ASP 251": "OD1" <-> "OD2" Residue "l TYR 285": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ASP 287": "OD1" <-> "OD2" Residue "l ARG 369": "NH1" <-> "NH2" Residue "l TYR 387": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 180": "OE1" <-> "OE2" Residue "m GLU 201": "OE1" <-> "OE2" Residue "m TYR 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 252": "OE1" <-> "OE2" Residue "m TYR 285": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ASP 287": "OD1" <-> "OD2" Residue "m ASP 295": "OD1" <-> "OD2" Residue "m ASP 344": "OD1" <-> "OD2" Residue "m PHE 357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 378": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 388": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 172": "OE1" <-> "OE2" Residue "n GLU 182": "OE1" <-> "OE2" Residue "n TYR 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ASP 203": "OD1" <-> "OD2" Residue "n ASP 215": "OD1" <-> "OD2" Residue "n GLU 225": "OE1" <-> "OE2" Residue "n ASP 237": "OD1" <-> "OD2" Residue "n TYR 285": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ASP 287": "OD1" <-> "OD2" Residue "n ASP 333": "OD1" <-> "OD2" Residue "n GLU 360": "OE1" <-> "OE2" Residue "n PHE 371": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 378": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 388": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 34": "OE1" <-> "OE2" Residue "o GLU 45": "OE1" <-> "OE2" Residue "o TYR 56": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o TYR 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 84": "OE1" <-> "OE2" Residue "o ARG 104": "NH1" <-> "NH2" Residue "o TYR 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ASP 133": "OD1" <-> "OD2" Residue "o GLU 155": "OE1" <-> "OE2" Residue "p ASP 20": "OD1" <-> "OD2" Residue "p ASP 64": "OD1" <-> "OD2" Residue "p GLU 114": "OE1" <-> "OE2" Residue "p GLU 121": "OE1" <-> "OE2" Residue "p TYR 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p GLU 155": "OE1" <-> "OE2" Residue "q ASP 22": "OD1" <-> "OD2" Residue "q TYR 56": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 62": "OE1" <-> "OE2" Residue "q TYR 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 121": "OE1" <-> "OE2" Residue "q TYR 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ASP 135": "OD1" <-> "OD2" Residue "q GLU 155": "OE1" <-> "OE2" Residue "q ASP 166": "OD1" <-> "OD2" Residue "q ASP 177": "OD1" <-> "OD2" Residue "r ASP 22": "OD1" <-> "OD2" Residue "r GLU 30": "OE1" <-> "OE2" Residue "r GLU 114": "OE1" <-> "OE2" Residue "r GLU 121": "OE1" <-> "OE2" Residue "r TYR 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ASP 133": "OD1" <-> "OD2" Residue "r ASP 135": "OD1" <-> "OD2" Residue "r GLU 138": "OE1" <-> "OE2" Residue "r ARG 141": "NH1" <-> "NH2" Residue "r ASP 166": "OD1" <-> "OD2" Residue "r ASP 179": "OD1" <-> "OD2" Residue "r ASP 192": "OD1" <-> "OD2" Residue "s ASP 20": "OD1" <-> "OD2" Residue "s GLU 30": "OE1" <-> "OE2" Residue "s GLU 34": "OE1" <-> "OE2" Residue "s TYR 56": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ARG 104": "NH1" <-> "NH2" Residue "s GLU 121": "OE1" <-> "OE2" Residue "s TYR 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ASP 133": "OD1" <-> "OD2" Residue "s ASP 135": "OD1" <-> "OD2" Residue "s GLU 138": "OE1" <-> "OE2" Residue "s ARG 141": "NH1" <-> "NH2" Residue "s GLU 155": "OE1" <-> "OE2" Residue "s ASP 166": "OD1" <-> "OD2" Residue "s ASP 177": "OD1" <-> "OD2" Residue "s ASP 181": "OD1" <-> "OD2" Residue "t GLU 34": "OE1" <-> "OE2" Residue "t GLU 45": "OE1" <-> "OE2" Residue "t TYR 56": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ASP 92": "OD1" <-> "OD2" Residue "t GLU 114": "OE1" <-> "OE2" Residue "t GLU 121": "OE1" <-> "OE2" Residue "t TYR 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ARG 141": "NH1" <-> "NH2" Residue "t TYR 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t GLU 155": "OE1" <-> "OE2" Residue "u ASP 20": "OD1" <-> "OD2" Residue "u ASP 22": "OD1" <-> "OD2" Residue "u ASP 28": "OD1" <-> "OD2" Residue "u GLU 30": "OE1" <-> "OE2" Residue "u GLU 62": "OE1" <-> "OE2" Residue "u ASP 92": "OD1" <-> "OD2" Residue "u GLU 121": "OE1" <-> "OE2" Residue "u TYR 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 141": "NH1" <-> "NH2" Residue "u TYR 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u GLU 155": "OE1" <-> "OE2" Residue "v ASP 20": "OD1" <-> "OD2" Residue "v ASP 50": "OD1" <-> "OD2" Residue "v TYR 56": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 62": "OE1" <-> "OE2" Residue "v GLU 121": "OE1" <-> "OE2" Residue "v TYR 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ASP 135": "OD1" <-> "OD2" Residue "v TYR 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 155": "OE1" <-> "OE2" Residue "v ASP 166": "OD1" <-> "OD2" Residue "v ASP 192": "OD1" <-> "OD2" Residue "w ASP 20": "OD1" <-> "OD2" Residue "w GLU 34": "OE1" <-> "OE2" Residue "w ASP 50": "OD1" <-> "OD2" Residue "w GLU 62": "OE1" <-> "OE2" Residue "w GLU 84": "OE1" <-> "OE2" Residue "w TYR 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ASP 133": "OD1" <-> "OD2" Residue "w ASP 135": "OD1" <-> "OD2" Residue "w ARG 141": "NH1" <-> "NH2" Residue "w ASP 166": "OD1" <-> "OD2" Residue "w ASP 192": "OD1" <-> "OD2" Residue "x ASP 20": "OD1" <-> "OD2" Residue "x ASP 22": "OD1" <-> "OD2" Residue "x ASP 28": "OD1" <-> "OD2" Residue "x TYR 56": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ASP 92": "OD1" <-> "OD2" Residue "x GLU 121": "OE1" <-> "OE2" Residue "x TYR 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x GLU 138": "OE1" <-> "OE2" Residue "x TYR 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ASP 177": "OD1" <-> "OD2" Residue "y ASP 20": "OD1" <-> "OD2" Residue "y GLU 34": "OE1" <-> "OE2" Residue "y TYR 56": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y GLU 62": "OE1" <-> "OE2" Residue "y ASP 64": "OD1" <-> "OD2" Residue "y GLU 84": "OE1" <-> "OE2" Residue "y TYR 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y ASP 135": "OD1" <-> "OD2" Residue "y TYR 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y ASP 181": "OD1" <-> "OD2" Residue "y ASP 192": "OD1" <-> "OD2" Residue "z GLU 30": "OE1" <-> "OE2" Residue "z GLU 34": "OE1" <-> "OE2" Residue "z TYR 56": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z TYR 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z ASP 135": "OD1" <-> "OD2" Residue "z TYR 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z ASP 177": "OD1" <-> "OD2" Residue "z ASP 192": "OD1" <-> "OD2" Residue "AJ ASP 28": "OD1" <-> "OD2" Residue "AJ GLU 30": "OE1" <-> "OE2" Residue "AJ GLU 34": "OE1" <-> "OE2" Residue "AJ GLU 84": "OE1" <-> "OE2" Residue "AJ ASP 92": "OD1" <-> "OD2" Residue "AJ ARG 104": "NH1" <-> "NH2" Residue "AJ GLU 121": "OE1" <-> "OE2" Residue "AJ TYR 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AJ ASP 133": "OD1" <-> "OD2" Residue "AJ ASP 135": "OD1" <-> "OD2" Residue "AJ GLU 138": "OE1" <-> "OE2" Residue "AJ ARG 141": "NH1" <-> "NH2" Residue "AJ TYR 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AJ GLU 155": "OE1" <-> "OE2" Residue "AJ ASP 192": "OD1" <-> "OD2" Residue "AK ASP 28": "OD1" <-> "OD2" Residue "AK GLU 34": "OE1" <-> "OE2" Residue "AK TYR 56": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AK GLU 62": "OE1" <-> "OE2" Residue "AK TYR 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AK ARG 141": "NH1" <-> "NH2" Residue "AK TYR 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 39": "OD1" <-> "OD2" Residue "A ASP 40": "OD1" <-> "OD2" Residue "A TYR 100": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 115": "NH1" <-> "NH2" Residue "A ARG 139": "NH1" <-> "NH2" Residue "A ASP 141": "OD1" <-> "OD2" Residue "A PHE 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 189": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 212": "OE1" <-> "OE2" Residue "A ASP 274": "OD1" <-> "OD2" Residue "A ASP 312": "OD1" <-> "OD2" Residue "A GLU 319": "OE1" <-> "OE2" Residue "A ASP 333": "OD1" <-> "OD2" Residue "A ASP 348": "OD1" <-> "OD2" Residue "A GLU 361": "OE1" <-> "OE2" Residue "A ARG 397": "NH1" <-> "NH2" Residue "A GLU 429": "OE1" <-> "OE2" Residue "A ASP 433": "OD1" <-> "OD2" Residue "A ASP 439": "OD1" <-> "OD2" Residue "A ASP 445": "OD1" <-> "OD2" Residue "A ASP 525": "OD1" <-> "OD2" Residue "A ASP 555": "OD1" <-> "OD2" Residue "A ARG 556": "NH1" <-> "NH2" Residue "B TYR 100": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 115": "NH1" <-> "NH2" Residue "B ARG 139": "NH1" <-> "NH2" Residue "B PHE 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 167": "OD1" <-> "OD2" Residue "B PHE 189": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 212": "OE1" <-> "OE2" Residue "B ASP 274": "OD1" <-> "OD2" Residue "B ASP 312": "OD1" <-> "OD2" Residue "B GLU 319": "OE1" <-> "OE2" Residue "B ASP 333": "OD1" <-> "OD2" Residue "B ASP 348": "OD1" <-> "OD2" Residue "B GLU 361": "OE1" <-> "OE2" Residue "B ARG 397": "NH1" <-> "NH2" Residue "B GLU 429": "OE1" <-> "OE2" Residue "B ASP 433": "OD1" <-> "OD2" Residue "B ASP 439": "OD1" <-> "OD2" Residue "B ASP 445": "OD1" <-> "OD2" Residue "B ASP 525": "OD1" <-> "OD2" Residue "B ASP 555": "OD1" <-> "OD2" Residue "B ARG 556": "NH1" <-> "NH2" Residue "C ASP 39": "OD1" <-> "OD2" Residue "C ASP 40": "OD1" <-> "OD2" Residue "C GLU 55": "OE1" <-> "OE2" Residue "C GLU 73": "OE1" <-> "OE2" Residue "C TYR 100": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 115": "NH1" <-> "NH2" Residue "C GLU 121": "OE1" <-> "OE2" Residue "C ARG 139": "NH1" <-> "NH2" Residue "C PHE 189": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 212": "OE1" <-> "OE2" Residue "C ASP 274": "OD1" <-> "OD2" Residue "C ASP 312": "OD1" <-> "OD2" Residue "C GLU 319": "OE1" <-> "OE2" Residue "C ASP 333": "OD1" <-> "OD2" Residue "C ASP 348": "OD1" <-> "OD2" Residue "C GLU 361": "OE1" <-> "OE2" Residue "C ARG 397": "NH1" <-> "NH2" Residue "C GLU 429": "OE1" <-> "OE2" Residue "C ASP 433": "OD1" <-> "OD2" Residue "C ASP 439": "OD1" <-> "OD2" Residue "C ASP 445": "OD1" <-> "OD2" Residue "C ASP 525": "OD1" <-> "OD2" Residue "C ASP 555": "OD1" <-> "OD2" Residue "C ARG 556": "NH1" <-> "NH2" Residue "D ASP 76": "OD1" <-> "OD2" Residue "D TYR 100": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 103": "OD1" <-> "OD2" Residue "D ARG 115": "NH1" <-> "NH2" Residue "D ARG 139": "NH1" <-> "NH2" Residue "D ASP 141": "OD1" <-> "OD2" Residue "D PHE 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 157": "OD1" <-> "OD2" Residue "D PHE 189": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 212": "OE1" <-> "OE2" Residue "D ASP 274": "OD1" <-> "OD2" Residue "D ASP 312": "OD1" <-> "OD2" Residue "D GLU 319": "OE1" <-> "OE2" Residue "D ASP 333": "OD1" <-> "OD2" Residue "D ASP 348": "OD1" <-> "OD2" Residue "D GLU 361": "OE1" <-> "OE2" Residue "D ARG 397": "NH1" <-> "NH2" Residue "D GLU 429": "OE1" <-> "OE2" Residue "D ASP 433": "OD1" <-> "OD2" Residue "D ASP 439": "OD1" <-> "OD2" Residue "D ASP 445": "OD1" <-> "OD2" Residue "D ASP 525": "OD1" <-> "OD2" Residue "D ASP 555": "OD1" <-> "OD2" Residue "D ARG 556": "NH1" <-> "NH2" Residue "F ASP 40": "OD1" <-> "OD2" Residue "F ARG 43": "NH1" <-> "NH2" Residue "F ASP 47": "OD1" <-> "OD2" Residue "F TYR 100": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 115": "NH1" <-> "NH2" Residue "F ARG 139": "NH1" <-> "NH2" Residue "F PHE 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 167": "OD1" <-> "OD2" Residue "F PHE 189": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 212": "OE1" <-> "OE2" Residue "F ASP 274": "OD1" <-> "OD2" Residue "F ASP 312": "OD1" <-> "OD2" Residue "F GLU 319": "OE1" <-> "OE2" Residue "F ASP 333": "OD1" <-> "OD2" Residue "F ASP 348": "OD1" <-> "OD2" Residue "F GLU 361": "OE1" <-> "OE2" Residue "F ARG 397": "NH1" <-> "NH2" Residue "F GLU 429": "OE1" <-> "OE2" Residue "F ASP 433": "OD1" <-> "OD2" Residue "F ASP 439": "OD1" <-> "OD2" Residue "F ASP 445": "OD1" <-> "OD2" Residue "F ASP 525": "OD1" <-> "OD2" Residue "F ASP 555": "OD1" <-> "OD2" Residue "F ARG 556": "NH1" <-> "NH2" Residue "G ASP 40": "OD1" <-> "OD2" Residue "G ARG 43": "NH1" <-> "NH2" Residue "G ASP 47": "OD1" <-> "OD2" Residue "G GLU 55": "OE1" <-> "OE2" Residue "G GLU 82": "OE1" <-> "OE2" Residue "G TYR 100": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 115": "NH1" <-> "NH2" Residue "G GLU 121": "OE1" <-> "OE2" Residue "G ARG 139": "NH1" <-> "NH2" Residue "G ASP 141": "OD1" <-> "OD2" Residue "G ASP 157": "OD1" <-> "OD2" Residue "G PHE 189": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 212": "OE1" <-> "OE2" Residue "G ASP 274": "OD1" <-> "OD2" Residue "G ASP 312": "OD1" <-> "OD2" Residue "G GLU 319": "OE1" <-> "OE2" Residue "G ASP 333": "OD1" <-> "OD2" Residue "G ASP 348": "OD1" <-> "OD2" Residue "G GLU 361": "OE1" <-> "OE2" Residue "G ARG 397": "NH1" <-> "NH2" Residue "G GLU 429": "OE1" <-> "OE2" Residue "G ASP 433": "OD1" <-> "OD2" Residue "G ASP 439": "OD1" <-> "OD2" Residue "G ASP 445": "OD1" <-> "OD2" Residue "G ASP 525": "OD1" <-> "OD2" Residue "G ASP 555": "OD1" <-> "OD2" Residue "G ARG 556": "NH1" <-> "NH2" Residue "H ASP 39": "OD1" <-> "OD2" Residue "H ASP 40": "OD1" <-> "OD2" Residue "H ASP 76": "OD1" <-> "OD2" Residue "H TYR 100": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 115": "NH1" <-> "NH2" Residue "H ARG 139": "NH1" <-> "NH2" Residue "H ASP 167": "OD1" <-> "OD2" Residue "H PHE 189": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 212": "OE1" <-> "OE2" Residue "H ASP 274": "OD1" <-> "OD2" Residue "H ASP 312": "OD1" <-> "OD2" Residue "H GLU 319": "OE1" <-> "OE2" Residue "H ASP 333": "OD1" <-> "OD2" Residue "H ASP 348": "OD1" <-> "OD2" Residue "H GLU 361": "OE1" <-> "OE2" Residue "H ARG 397": "NH1" <-> "NH2" Residue "H GLU 429": "OE1" <-> "OE2" Residue "H ASP 433": "OD1" <-> "OD2" Residue "H ASP 439": "OD1" <-> "OD2" Residue "H ASP 445": "OD1" <-> "OD2" Residue "H ASP 525": "OD1" <-> "OD2" Residue "H ASP 555": "OD1" <-> "OD2" Residue "H ARG 556": "NH1" <-> "NH2" Residue "I ASP 39": "OD1" <-> "OD2" Residue "I ASP 47": "OD1" <-> "OD2" Residue "I ASP 76": "OD1" <-> "OD2" Residue "I TYR 100": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 115": "NH1" <-> "NH2" Residue "I GLU 121": "OE1" <-> "OE2" Residue "I ARG 139": "NH1" <-> "NH2" Residue "I ASP 141": "OD1" <-> "OD2" Residue "I ASP 157": "OD1" <-> "OD2" Residue "I PHE 189": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 212": "OE1" <-> "OE2" Residue "I ASP 274": "OD1" <-> "OD2" Residue "I ASP 312": "OD1" <-> "OD2" Residue "I GLU 319": "OE1" <-> "OE2" Residue "I ASP 333": "OD1" <-> "OD2" Residue "I ASP 348": "OD1" <-> "OD2" Residue "I GLU 361": "OE1" <-> "OE2" Residue "I ARG 397": "NH1" <-> "NH2" Residue "I GLU 429": "OE1" <-> "OE2" Residue "I ASP 433": "OD1" <-> "OD2" Residue "I ASP 439": "OD1" <-> "OD2" Residue "I ASP 445": "OD1" <-> "OD2" Residue "I ASP 525": "OD1" <-> "OD2" Residue "I ASP 555": "OD1" <-> "OD2" Residue "I ARG 556": "NH1" <-> "NH2" Residue "J ASP 39": "OD1" <-> "OD2" Residue "J ASP 47": "OD1" <-> "OD2" Residue "J ASP 76": "OD1" <-> "OD2" Residue "J GLU 82": "OE1" <-> "OE2" Residue "J TYR 100": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 103": "OD1" <-> "OD2" Residue "J ARG 115": "NH1" <-> "NH2" Residue "J GLU 121": "OE1" <-> "OE2" Residue "J ARG 139": "NH1" <-> "NH2" Residue "J PHE 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 167": "OD1" <-> "OD2" Residue "J PHE 189": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 212": "OE1" <-> "OE2" Residue "J ASP 274": "OD1" <-> "OD2" Residue "J ASP 312": "OD1" <-> "OD2" Residue "J GLU 319": "OE1" <-> "OE2" Residue "J ASP 333": "OD1" <-> "OD2" Residue "J ASP 348": "OD1" <-> "OD2" Residue "J GLU 361": "OE1" <-> "OE2" Residue "J ARG 397": "NH1" <-> "NH2" Residue "J GLU 429": "OE1" <-> "OE2" Residue "J ASP 433": "OD1" <-> "OD2" Residue "J ASP 439": "OD1" <-> "OD2" Residue "J ASP 445": "OD1" <-> "OD2" Residue "J ASP 525": "OD1" <-> "OD2" Residue "J ASP 555": "OD1" <-> "OD2" Residue "J ARG 556": "NH1" <-> "NH2" Residue "K ASP 47": "OD1" <-> "OD2" Residue "K GLU 73": "OE1" <-> "OE2" Residue "K GLU 82": "OE1" <-> "OE2" Residue "K TYR 100": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 115": "NH1" <-> "NH2" Residue "K GLU 121": "OE1" <-> "OE2" Residue "K ARG 139": "NH1" <-> "NH2" Residue "K PHE 189": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 212": "OE1" <-> "OE2" Residue "K ASP 274": "OD1" <-> "OD2" Residue "K ASP 312": "OD1" <-> "OD2" Residue "K GLU 319": "OE1" <-> "OE2" Residue "K ASP 333": "OD1" <-> "OD2" Residue "K ASP 348": "OD1" <-> "OD2" Residue "K GLU 361": "OE1" <-> "OE2" Residue "K ARG 397": "NH1" <-> "NH2" Residue "K GLU 429": "OE1" <-> "OE2" Residue "K ASP 433": "OD1" <-> "OD2" Residue "K ASP 439": "OD1" <-> "OD2" Residue "K ASP 445": "OD1" <-> "OD2" Residue "K ASP 525": "OD1" <-> "OD2" Residue "K ASP 555": "OD1" <-> "OD2" Residue "K ARG 556": "NH1" <-> "NH2" Residue "L ASP 40": "OD1" <-> "OD2" Residue "L ASP 47": "OD1" <-> "OD2" Residue "L GLU 55": "OE1" <-> "OE2" Residue "L ASP 76": "OD1" <-> "OD2" Residue "L GLU 82": "OE1" <-> "OE2" Residue "L TYR 100": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 115": "NH1" <-> "NH2" Residue "L ARG 139": "NH1" <-> "NH2" Residue "L ASP 141": "OD1" <-> "OD2" Residue "L PHE 189": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 212": "OE1" <-> "OE2" Residue "L ASP 274": "OD1" <-> "OD2" Residue "L ASP 312": "OD1" <-> "OD2" Residue "L GLU 319": "OE1" <-> "OE2" Residue "L ASP 333": "OD1" <-> "OD2" Residue "L ASP 348": "OD1" <-> "OD2" Residue "L GLU 361": "OE1" <-> "OE2" Residue "L ARG 397": "NH1" <-> "NH2" Residue "L GLU 429": "OE1" <-> "OE2" Residue "L ASP 433": "OD1" <-> "OD2" Residue "L ASP 439": "OD1" <-> "OD2" Residue "L ASP 445": "OD1" <-> "OD2" Residue "L ASP 525": "OD1" <-> "OD2" Residue "L ASP 555": "OD1" <-> "OD2" Residue "L ARG 556": "NH1" <-> "NH2" Residue "M GLU 55": "OE1" <-> "OE2" Residue "M GLU 82": "OE1" <-> "OE2" Residue "M TYR 100": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 103": "OD1" <-> "OD2" Residue "M ARG 115": "NH1" <-> "NH2" Residue "M ARG 139": "NH1" <-> "NH2" Residue "M ASP 157": "OD1" <-> "OD2" Residue "M PHE 189": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 212": "OE1" <-> "OE2" Residue "M ASP 274": "OD1" <-> "OD2" Residue "M ASP 312": "OD1" <-> "OD2" Residue "M GLU 319": "OE1" <-> "OE2" Residue "M ASP 333": "OD1" <-> "OD2" Residue "M ASP 348": "OD1" <-> "OD2" Residue "M GLU 361": "OE1" <-> "OE2" Residue "M ARG 397": "NH1" <-> "NH2" Residue "M GLU 429": "OE1" <-> "OE2" Residue "M ASP 433": "OD1" <-> "OD2" Residue "M ASP 439": "OD1" <-> "OD2" Residue "M ASP 445": "OD1" <-> "OD2" Residue "M ASP 525": "OD1" <-> "OD2" Residue "M ASP 555": "OD1" <-> "OD2" Residue "M ARG 556": "NH1" <-> "NH2" Residue "N ASP 39": "OD1" <-> "OD2" Residue "N ASP 40": "OD1" <-> "OD2" Residue "N ARG 43": "NH1" <-> "NH2" Residue "N ASP 76": "OD1" <-> "OD2" Residue "N GLU 82": "OE1" <-> "OE2" Residue "N TYR 100": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 115": "NH1" <-> "NH2" Residue "N ARG 139": "NH1" <-> "NH2" Residue "N PHE 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 189": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 212": "OE1" <-> "OE2" Residue "N ASP 274": "OD1" <-> "OD2" Residue "N ASP 312": "OD1" <-> "OD2" Residue "N GLU 319": "OE1" <-> "OE2" Residue "N ASP 333": "OD1" <-> "OD2" Residue "N ASP 348": "OD1" <-> "OD2" Residue "N GLU 361": "OE1" <-> "OE2" Residue "N ARG 397": "NH1" <-> "NH2" Residue "N GLU 429": "OE1" <-> "OE2" Residue "N ASP 433": "OD1" <-> "OD2" Residue "N ASP 439": "OD1" <-> "OD2" Residue "N ASP 445": "OD1" <-> "OD2" Residue "N ASP 525": "OD1" <-> "OD2" Residue "N ASP 555": "OD1" <-> "OD2" Residue "N ARG 556": "NH1" <-> "NH2" Residue "O ASP 47": "OD1" <-> "OD2" Residue "O GLU 82": "OE1" <-> "OE2" Residue "O TYR 100": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 115": "NH1" <-> "NH2" Residue "O ARG 139": "NH1" <-> "NH2" Residue "O ASP 141": "OD1" <-> "OD2" Residue "O PHE 189": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 212": "OE1" <-> "OE2" Residue "O ASP 274": "OD1" <-> "OD2" Residue "O ASP 312": "OD1" <-> "OD2" Residue "O GLU 319": "OE1" <-> "OE2" Residue "O ASP 333": "OD1" <-> "OD2" Residue "O ASP 348": "OD1" <-> "OD2" Residue "O GLU 361": "OE1" <-> "OE2" Residue "O ARG 397": "NH1" <-> "NH2" Residue "O GLU 429": "OE1" <-> "OE2" Residue "O ASP 433": "OD1" <-> "OD2" Residue "O ASP 439": "OD1" <-> "OD2" Residue "O ASP 445": "OD1" <-> "OD2" Residue "O ASP 525": "OD1" <-> "OD2" Residue "O ASP 555": "OD1" <-> "OD2" Residue "O ARG 556": "NH1" <-> "NH2" Residue "P ASP 39": "OD1" <-> "OD2" Residue "P GLU 73": "OE1" <-> "OE2" Residue "P ASP 76": "OD1" <-> "OD2" Residue "P TYR 100": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 115": "NH1" <-> "NH2" Residue "P GLU 121": "OE1" <-> "OE2" Residue "P ARG 139": "NH1" <-> "NH2" Residue "P ASP 157": "OD1" <-> "OD2" Residue "P ASP 167": "OD1" <-> "OD2" Residue "P PHE 189": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 212": "OE1" <-> "OE2" Residue "P ASP 274": "OD1" <-> "OD2" Residue "P ASP 312": "OD1" <-> "OD2" Residue "P GLU 319": "OE1" <-> "OE2" Residue "P ASP 333": "OD1" <-> "OD2" Residue "P ASP 348": "OD1" <-> "OD2" Residue "P GLU 361": "OE1" <-> "OE2" Residue "P ARG 397": "NH1" <-> "NH2" Residue "P GLU 429": "OE1" <-> "OE2" Residue "P ASP 433": "OD1" <-> "OD2" Residue "P ASP 439": "OD1" <-> "OD2" Residue "P ASP 445": "OD1" <-> "OD2" Residue "P ASP 525": "OD1" <-> "OD2" Residue "P ASP 555": "OD1" <-> "OD2" Residue "P ARG 556": "NH1" <-> "NH2" Time to flip residues: 0.39s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 147873 Number of models: 1 Model: "" Number of chains: 74 Chain: "AA" Number of atoms: 1431 Number of conformers: 1 Conformer: "" Number of residues, atoms: 184, 1431 Classifications: {'peptide': 184} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 171} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "AB" Number of atoms: 1431 Number of conformers: 1 Conformer: "" Number of residues, atoms: 184, 1431 Classifications: {'peptide': 184} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 171} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "AC" Number of atoms: 1431 Number of conformers: 1 Conformer: "" Number of residues, atoms: 184, 1431 Classifications: {'peptide': 184} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 171} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "AD" Number of atoms: 1431 Number of conformers: 1 Conformer: "" Number of residues, atoms: 184, 1431 Classifications: {'peptide': 184} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 171} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "AE" Number of atoms: 1431 Number of conformers: 1 Conformer: "" Number of residues, atoms: 184, 1431 Classifications: {'peptide': 184} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 171} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "AF" Number of atoms: 1431 Number of conformers: 1 Conformer: "" Number of residues, atoms: 184, 1431 Classifications: {'peptide': 184} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 171} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "AG" Number of atoms: 1431 Number of conformers: 1 Conformer: "" Number of residues, atoms: 184, 1431 Classifications: {'peptide': 184} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 171} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "0" Number of atoms: 1468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1468 Classifications: {'peptide': 189} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PCIS': 1, 'PTRANS': 7, 'TRANS': 180} Chain breaks: 2 Unresolved non-hydrogen bonds: 15 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 14 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'PHE:plan': 1} Unresolved non-hydrogen planarities: 6 Chain: "1" Number of atoms: 1475 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1475 Classifications: {'peptide': 189} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 7, 'TRANS': 180} Chain breaks: 2 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 12 Planarities with less than four sites: {'PHE:plan': 1} Unresolved non-hydrogen planarities: 6 Chain: "2" Number of atoms: 1464 Number of conformers: 1 Conformer: "" Number of residues, atoms: 187, 1464 Classifications: {'peptide': 187} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 8, 'TRANS': 178} Chain breaks: 2 Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'PHE:plan': 1} Unresolved non-hydrogen planarities: 6 Chain: "3" Number of atoms: 1520 Number of conformers: 1 Conformer: "" Number of residues, atoms: 194, 1520 Classifications: {'peptide': 194} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 7, 'TRANS': 185} Chain breaks: 2 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'PHE:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 9 Chain: "4" Number of atoms: 1672 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 211, 1666 Classifications: {'peptide': 211} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 7, 'TRANS': 202} Chain breaks: 1 Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'PHE:plan': 1} Unresolved non-hydrogen planarities: 6 Conformer: "B" Number of residues, atoms: 211, 1666 Classifications: {'peptide': 211} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 7, 'TRANS': 202} Chain breaks: 1 Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'PHE:plan': 1} Unresolved non-hydrogen planarities: 6 bond proxies already assigned to first conformer: 1694 Chain: "5" Number of atoms: 1718 Number of conformers: 1 Conformer: "" Number of residues, atoms: 228, 1718 Classifications: {'peptide': 228} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 14, 'TRANS': 213} Chain breaks: 2 Unresolved non-hydrogen bonds: 19 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 17 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1, 'HIS:plan': 2} Unresolved non-hydrogen planarities: 14 Chain: "6" Number of atoms: 405 Number of conformers: 1 Conformer: "" Number of residues, atoms: 53, 405 Classifications: {'peptide': 53} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 1, 'TRANS': 51} Chain breaks: 1 Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "7" Number of atoms: 644 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 644 Classifications: {'peptide': 84} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 2, 'TRANS': 81} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 3 Chain: "8" Number of atoms: 644 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 644 Classifications: {'peptide': 84} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 2, 'TRANS': 81} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 3 Chain: "9" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 647 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 2, 'TRANS': 81} Chain: "AH" Number of atoms: 1431 Number of conformers: 1 Conformer: "" Number of residues, atoms: 184, 1431 Classifications: {'peptide': 184} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 171} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "AI" Number of atoms: 1431 Number of conformers: 1 Conformer: "" Number of residues, atoms: 184, 1431 Classifications: {'peptide': 184} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 171} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "E" Number of atoms: 1836 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1836 Classifications: {'peptide': 222} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 212} Chain: "Q" Number of atoms: 1154 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 144, 1146 Classifications: {'peptide': 144} Link IDs: {'PTRANS': 6, 'TRANS': 137} Conformer: "B" Number of residues, atoms: 144, 1146 Classifications: {'peptide': 144} Link IDs: {'PTRANS': 6, 'TRANS': 137} bond proxies already assigned to first conformer: 1161 Chain: "R" Number of atoms: 1827 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1827 Classifications: {'peptide': 221} Link IDs: {'PTRANS': 9, 'TRANS': 211} Chain: "S" Number of atoms: 1831 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1831 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 9, 'TRANS': 212} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "T" Number of atoms: 1836 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1836 Classifications: {'peptide': 222} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 212} Chain: "U" Number of atoms: 1827 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1827 Classifications: {'peptide': 221} Link IDs: {'PTRANS': 9, 'TRANS': 211} Chain: "V" Number of atoms: 1831 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1831 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 9, 'TRANS': 212} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "W" Number of atoms: 1836 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1836 Classifications: {'peptide': 222} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 212} Chain: "X" Number of atoms: 1827 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1827 Classifications: {'peptide': 221} Link IDs: {'PTRANS': 9, 'TRANS': 211} Chain: "Y" Number of atoms: 1831 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1831 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 9, 'TRANS': 212} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "Z" Number of atoms: 1836 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1836 Classifications: {'peptide': 222} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 212} Chain: "AL" Number of atoms: 1431 Number of conformers: 1 Conformer: "" Number of residues, atoms: 184, 1431 Classifications: {'peptide': 184} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 171} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "a" Number of atoms: 1827 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1827 Classifications: {'peptide': 221} Link IDs: {'PTRANS': 9, 'TRANS': 211} Chain: "b" Number of atoms: 1831 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1831 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 9, 'TRANS': 212} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "c" Number of atoms: 1836 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1836 Classifications: {'peptide': 222} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 212} Chain: "d" Number of atoms: 1827 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1827 Classifications: {'peptide': 221} Link IDs: {'PTRANS': 9, 'TRANS': 211} Chain: "e" Number of atoms: 1831 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1831 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 9, 'TRANS': 212} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "f" Number of atoms: 1836 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1836 Classifications: {'peptide': 222} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 212} Chain: "g" Number of atoms: 1827 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1827 Classifications: {'peptide': 221} Link IDs: {'PTRANS': 9, 'TRANS': 211} Chain: "h" Number of atoms: 1831 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1831 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 9, 'TRANS': 212} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "i" Number of atoms: 1836 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1836 Classifications: {'peptide': 222} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 212} Chain: "j" Number of atoms: 1827 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1827 Classifications: {'peptide': 221} Link IDs: {'PTRANS': 9, 'TRANS': 211} Chain: "k" Number of atoms: 1831 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1831 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 9, 'TRANS': 212} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "l" Number of atoms: 1836 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1836 Classifications: {'peptide': 222} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 212} Chain: "m" Number of atoms: 1827 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1827 Classifications: {'peptide': 221} Link IDs: {'PTRANS': 9, 'TRANS': 211} Chain: "n" Number of atoms: 1831 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1831 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 9, 'TRANS': 212} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "o" Number of atoms: 1431 Number of conformers: 1 Conformer: "" Number of residues, atoms: 184, 1431 Classifications: {'peptide': 184} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 171} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "p" Number of atoms: 1431 Number of conformers: 1 Conformer: "" Number of residues, atoms: 184, 1431 Classifications: {'peptide': 184} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 171} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "q" Number of atoms: 1431 Number of conformers: 1 Conformer: "" Number of residues, atoms: 184, 1431 Classifications: {'peptide': 184} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 171} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "r" Number of atoms: 1431 Number of conformers: 1 Conformer: "" Number of residues, atoms: 184, 1431 Classifications: {'peptide': 184} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 171} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "s" Number of atoms: 1431 Number of conformers: 1 Conformer: "" Number of residues, atoms: 184, 1431 Classifications: {'peptide': 184} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 171} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "t" Number of atoms: 1431 Number of conformers: 1 Conformer: "" Number of residues, atoms: 184, 1431 Classifications: {'peptide': 184} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 171} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "u" Number of atoms: 1431 Number of conformers: 1 Conformer: "" Number of residues, atoms: 184, 1431 Classifications: {'peptide': 184} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 171} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "v" Number of atoms: 1431 Number of conformers: 1 Conformer: "" Number of residues, atoms: 184, 1431 Classifications: {'peptide': 184} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 171} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "w" Number of atoms: 1431 Number of conformers: 1 Conformer: "" Number of residues, atoms: 184, 1431 Classifications: {'peptide': 184} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 171} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "x" Number of atoms: 1431 Number of conformers: 1 Conformer: "" Number of residues, atoms: 184, 1431 Classifications: {'peptide': 184} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 171} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "y" Number of atoms: 1431 Number of conformers: 1 Conformer: "" Number of residues, atoms: 184, 1431 Classifications: {'peptide': 184} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 171} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "z" Number of atoms: 1431 Number of conformers: 1 Conformer: "" Number of residues, atoms: 184, 1431 Classifications: {'peptide': 184} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 171} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "AJ" Number of atoms: 1431 Number of conformers: 1 Conformer: "" Number of residues, atoms: 184, 1431 Classifications: {'peptide': 184} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 171} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "AK" Number of atoms: 1431 Number of conformers: 1 Conformer: "" Number of residues, atoms: 184, 1431 Classifications: {'peptide': 184} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 171} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "A" Number of atoms: 3764 Number of conformers: 1 Conformer: "" Number of residues, atoms: 484, 3764 Classifications: {'peptide': 484} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 464} Chain breaks: 2 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2} Unresolved non-hydrogen planarities: 12 Chain: "B" Number of atoms: 3810 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 489, 3802 Classifications: {'peptide': 489} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 468} Chain breaks: 2 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2} Unresolved non-hydrogen planarities: 12 Conformer: "B" Number of residues, atoms: 489, 3802 Classifications: {'peptide': 489} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 468} Chain breaks: 2 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2} Unresolved non-hydrogen planarities: 12 bond proxies already assigned to first conformer: 3857 Chain: "C" Number of atoms: 3764 Number of conformers: 1 Conformer: "" Number of residues, atoms: 484, 3764 Classifications: {'peptide': 484} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 464} Chain breaks: 2 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2} Unresolved non-hydrogen planarities: 12 Chain: "D" Number of atoms: 3802 Number of conformers: 1 Conformer: "" Number of residues, atoms: 489, 3802 Classifications: {'peptide': 489} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 468} Chain breaks: 2 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2} Unresolved non-hydrogen planarities: 12 Chain: "F" Number of atoms: 3764 Number of conformers: 1 Conformer: "" Number of residues, atoms: 484, 3764 Classifications: {'peptide': 484} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 464} Chain breaks: 2 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2} Unresolved non-hydrogen planarities: 12 Chain: "G" Number of atoms: 3810 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 489, 3802 Classifications: {'peptide': 489} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 468} Chain breaks: 2 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2} Unresolved non-hydrogen planarities: 12 Conformer: "B" Number of residues, atoms: 489, 3802 Classifications: {'peptide': 489} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 468} Chain breaks: 2 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2} Unresolved non-hydrogen planarities: 12 bond proxies already assigned to first conformer: 3857 Chain: "H" Number of atoms: 3764 Number of conformers: 1 Conformer: "" Number of residues, atoms: 484, 3764 Classifications: {'peptide': 484} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 464} Chain breaks: 2 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2} Unresolved non-hydrogen planarities: 12 Chain: "I" Number of atoms: 3810 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 489, 3802 Classifications: {'peptide': 489} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 468} Chain breaks: 2 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2} Unresolved non-hydrogen planarities: 12 Conformer: "B" Number of residues, atoms: 489, 3802 Classifications: {'peptide': 489} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 468} Chain breaks: 2 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2} Unresolved non-hydrogen planarities: 12 bond proxies already assigned to first conformer: 3857 Chain: "J" Number of atoms: 3764 Number of conformers: 1 Conformer: "" Number of residues, atoms: 484, 3764 Classifications: {'peptide': 484} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 464} Chain breaks: 2 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2} Unresolved non-hydrogen planarities: 12 Chain: "K" Number of atoms: 3810 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 489, 3802 Classifications: {'peptide': 489} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 468} Chain breaks: 2 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2} Unresolved non-hydrogen planarities: 12 Conformer: "B" Number of residues, atoms: 489, 3802 Classifications: {'peptide': 489} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 468} Chain breaks: 2 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2} Unresolved non-hydrogen planarities: 12 bond proxies already assigned to first conformer: 3857 Chain: "L" Number of atoms: 3764 Number of conformers: 1 Conformer: "" Number of residues, atoms: 484, 3764 Classifications: {'peptide': 484} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 464} Chain breaks: 2 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2} Unresolved non-hydrogen planarities: 12 Chain: "M" Number of atoms: 3802 Number of conformers: 1 Conformer: "" Number of residues, atoms: 489, 3802 Classifications: {'peptide': 489} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 468} Chain breaks: 2 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2} Unresolved non-hydrogen planarities: 12 Chain: "N" Number of atoms: 3764 Number of conformers: 1 Conformer: "" Number of residues, atoms: 484, 3764 Classifications: {'peptide': 484} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 464} Chain breaks: 2 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2} Unresolved non-hydrogen planarities: 12 Chain: "O" Number of atoms: 3810 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 489, 3802 Classifications: {'peptide': 489} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 468} Chain breaks: 2 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2} Unresolved non-hydrogen planarities: 12 Conformer: "B" Number of residues, atoms: 489, 3802 Classifications: {'peptide': 489} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 468} Chain breaks: 2 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2} Unresolved non-hydrogen planarities: 12 bond proxies already assigned to first conformer: 3857 Chain: "P" Number of atoms: 3764 Number of conformers: 1 Conformer: "" Number of residues, atoms: 484, 3764 Classifications: {'peptide': 484} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 464} Chain breaks: 2 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2} Unresolved non-hydrogen planarities: 12 Time building chain proxies: 65.35, per 1000 atoms: 0.44 Number of scatterers: 147873 At special positions: 0 Unit cell: (263.34, 282.15, 304.38, 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 454 16.00 O 27603 8.00 N 25679 7.00 C 94137 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=1, symmetry=0 Simple disulfide: pdb=" SG CYS 5 157 " - pdb=" SG CYS 5 163 " distance=2.03 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: 42.27 Conformation dependent library (CDL) restraints added in 23.3 seconds 36906 Ramachandran restraints generated. 18453 Oldfield, 0 Emsley, 18453 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 35062 Finding SS restraints... Secondary structure from input PDB file: 626 helices and 242 sheets defined 35.2% alpha, 28.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 12.45 Creating SS restraints... Processing helix chain 'AA' and resid 28 through 40 removed outlier: 3.566A pdb=" N ASNAA 33 " --> pdb=" O GLNAA 29 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N GLUAA 34 " --> pdb=" O GLUAA 30 " (cutoff:3.500A) Processing helix chain 'AA' and resid 41 through 43 No H-bonds generated for 'chain 'AA' and resid 41 through 43' Processing helix chain 'AA' and resid 52 through 54 No H-bonds generated for 'chain 'AA' and resid 52 through 54' Processing helix chain 'AA' and resid 64 through 76 removed outlier: 3.683A pdb=" N TYRAA 70 " --> pdb=" O THRAA 66 " (cutoff:3.500A) Processing helix chain 'AA' and resid 84 through 88 Processing helix chain 'AA' and resid 98 through 118 removed outlier: 3.897A pdb=" N ARGAA 104 " --> pdb=" O ALAAA 100 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ALAAA 108 " --> pdb=" O ARGAA 104 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N GLNAA 111 " --> pdb=" O SERAA 107 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N GLUAA 114 " --> pdb=" O GLUAA 110 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N GLNAA 118 " --> pdb=" O GLUAA 114 " (cutoff:3.500A) Processing helix chain 'AA' and resid 163 through 173 removed outlier: 4.077A pdb=" N ILEAA 167 " --> pdb=" O GLNAA 163 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N LYSAA 168 " --> pdb=" O ILEAA 164 " (cutoff:3.500A) removed outlier: 4.555A pdb=" N ASNAA 173 " --> pdb=" O ARGAA 169 " (cutoff:3.500A) Processing helix chain 'AB' and resid 28 through 40 removed outlier: 3.600A pdb=" N GLUAB 34 " --> pdb=" O GLUAB 30 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N VALAB 35 " --> pdb=" O GLNAB 31 " (cutoff:3.500A) Processing helix chain 'AB' and resid 41 through 43 No H-bonds generated for 'chain 'AB' and resid 41 through 43' Processing helix chain 'AB' and resid 52 through 54 No H-bonds generated for 'chain 'AB' and resid 52 through 54' Processing helix chain 'AB' and resid 64 through 76 removed outlier: 3.582A pdb=" N ALAAB 68 " --> pdb=" O ASPAB 64 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N TYRAB 70 " --> pdb=" O THRAB 66 " (cutoff:3.500A) Processing helix chain 'AB' and resid 84 through 88 Processing helix chain 'AB' and resid 101 through 118 removed outlier: 3.621A pdb=" N ALAAB 108 " --> pdb=" O ARGAB 104 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N GLUAB 114 " --> pdb=" O GLUAB 110 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N GLNAB 115 " --> pdb=" O GLNAB 111 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N GLNAB 118 " --> pdb=" O GLUAB 114 " (cutoff:3.500A) Processing helix chain 'AB' and resid 161 through 163 No H-bonds generated for 'chain 'AB' and resid 161 through 163' Processing helix chain 'AB' and resid 164 through 173 removed outlier: 3.586A pdb=" N LYSAB 168 " --> pdb=" O ILEAB 164 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N ASNAB 173 " --> pdb=" O ARGAB 169 " (cutoff:3.500A) Processing helix chain 'AC' and resid 28 through 40 removed outlier: 3.888A pdb=" N GLUAC 34 " --> pdb=" O GLUAC 30 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ILEAC 36 " --> pdb=" O ALAAC 32 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N ALAAC 37 " --> pdb=" O ASNAC 33 " (cutoff:3.500A) Processing helix chain 'AC' and resid 41 through 43 No H-bonds generated for 'chain 'AC' and resid 41 through 43' Processing helix chain 'AC' and resid 52 through 54 No H-bonds generated for 'chain 'AC' and resid 52 through 54' Processing helix chain 'AC' and resid 64 through 76 removed outlier: 3.666A pdb=" N TYRAC 70 " --> pdb=" O THRAC 66 " (cutoff:3.500A) Processing helix chain 'AC' and resid 84 through 88 removed outlier: 3.575A pdb=" N GLNAC 87 " --> pdb=" O GLUAC 84 " (cutoff:3.500A) Processing helix chain 'AC' and resid 97 through 118 removed outlier: 3.805A pdb=" N ARGAC 104 " --> pdb=" O ALAAC 100 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ALAAC 108 " --> pdb=" O ARGAC 104 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N GLNAC 111 " --> pdb=" O SERAC 107 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N GLUAC 114 " --> pdb=" O GLUAC 110 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLNAC 118 " --> pdb=" O GLUAC 114 " (cutoff:3.500A) Processing helix chain 'AC' and resid 163 through 173 removed outlier: 3.913A pdb=" N ILEAC 167 " --> pdb=" O GLNAC 163 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N LYSAC 168 " --> pdb=" O ILEAC 164 " (cutoff:3.500A) removed outlier: 4.702A pdb=" N ASNAC 173 " --> pdb=" O ARGAC 169 " (cutoff:3.500A) Processing helix chain 'AD' and resid 28 through 40 removed outlier: 3.700A pdb=" N ALAAD 37 " --> pdb=" O ASNAD 33 " (cutoff:3.500A) Processing helix chain 'AD' and resid 41 through 43 No H-bonds generated for 'chain 'AD' and resid 41 through 43' Processing helix chain 'AD' and resid 52 through 54 No H-bonds generated for 'chain 'AD' and resid 52 through 54' Processing helix chain 'AD' and resid 64 through 76 Processing helix chain 'AD' and resid 84 through 88 Processing helix chain 'AD' and resid 97 through 118 removed outlier: 3.586A pdb=" N ALAAD 108 " --> pdb=" O ARGAD 104 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N GLNAD 111 " --> pdb=" O SERAD 107 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N GLUAD 114 " --> pdb=" O GLUAD 110 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N GLNAD 115 " --> pdb=" O GLNAD 111 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N GLNAD 118 " --> pdb=" O GLUAD 114 " (cutoff:3.500A) Processing helix chain 'AD' and resid 163 through 171 removed outlier: 3.977A pdb=" N ILEAD 167 " --> pdb=" O GLNAD 163 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ARGAD 169 " --> pdb=" O SERAD 165 " (cutoff:3.500A) Processing helix chain 'AD' and resid 179 through 181 No H-bonds generated for 'chain 'AD' and resid 179 through 181' Processing helix chain 'AE' and resid 28 through 40 removed outlier: 3.715A pdb=" N GLUAE 34 " --> pdb=" O GLUAE 30 " (cutoff:3.500A) Processing helix chain 'AE' and resid 41 through 43 No H-bonds generated for 'chain 'AE' and resid 41 through 43' Processing helix chain 'AE' and resid 52 through 54 No H-bonds generated for 'chain 'AE' and resid 52 through 54' Processing helix chain 'AE' and resid 64 through 76 removed outlier: 3.615A pdb=" N ALAAE 68 " --> pdb=" O ASPAE 64 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N TYRAE 70 " --> pdb=" O THRAE 66 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N LYSAE 73 " --> pdb=" O VALAE 69 " (cutoff:3.500A) Processing helix chain 'AE' and resid 84 through 88 Processing helix chain 'AE' and resid 97 through 116 removed outlier: 3.706A pdb=" N ALAAE 108 " --> pdb=" O ARGAE 104 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N GLNAE 111 " --> pdb=" O SERAE 107 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N GLUAE 114 " --> pdb=" O GLUAE 110 " (cutoff:3.500A) Processing helix chain 'AE' and resid 134 through 138 removed outlier: 3.981A pdb=" N GLYAE 137 " --> pdb=" O ILEAE 134 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N GLUAE 138 " --> pdb=" O ASPAE 135 " (cutoff:3.500A) No H-bonds generated for 'chain 'AE' and resid 134 through 138' Processing helix chain 'AE' and resid 161 through 165 removed outlier: 3.691A pdb=" N ILEAE 164 " --> pdb=" O ALAAE 161 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N SERAE 165 " --> pdb=" O HISAE 162 " (cutoff:3.500A) No H-bonds generated for 'chain 'AE' and resid 161 through 165' Processing helix chain 'AE' and resid 166 through 173 removed outlier: 4.410A pdb=" N ASNAE 173 " --> pdb=" O ARGAE 169 " (cutoff:3.500A) Processing helix chain 'AF' and resid 28 through 42 removed outlier: 3.509A pdb=" N ASNAF 33 " --> pdb=" O GLNAF 29 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N GLUAF 34 " --> pdb=" O GLUAF 30 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N ALAAF 37 " --> pdb=" O ASNAF 33 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N METAF 41 " --> pdb=" O ALAAF 37 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N HISAF 42 " --> pdb=" O VALAF 38 " (cutoff:3.500A) Processing helix chain 'AF' and resid 52 through 54 No H-bonds generated for 'chain 'AF' and resid 52 through 54' Processing helix chain 'AF' and resid 64 through 76 removed outlier: 3.824A pdb=" N TYRAF 70 " --> pdb=" O THRAF 66 " (cutoff:3.500A) Processing helix chain 'AF' and resid 84 through 88 Processing helix chain 'AF' and resid 97 through 118 removed outlier: 3.654A pdb=" N ALAAF 103 " --> pdb=" O ARGAF 99 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N GLUAF 114 " --> pdb=" O GLUAF 110 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLNAF 118 " --> pdb=" O GLUAF 114 " (cutoff:3.500A) Processing helix chain 'AF' and resid 163 through 173 removed outlier: 3.808A pdb=" N ILEAF 167 " --> pdb=" O GLNAF 163 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N LYSAF 168 " --> pdb=" O ILEAF 164 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N ASNAF 173 " --> pdb=" O ARGAF 169 " (cutoff:3.500A) Processing helix chain 'AG' and resid 28 through 40 removed outlier: 3.673A pdb=" N ASNAG 33 " --> pdb=" O GLNAG 29 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N GLUAG 34 " --> pdb=" O GLUAG 30 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N VALAG 35 " --> pdb=" O GLNAG 31 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ALAAG 37 " --> pdb=" O ASNAG 33 " (cutoff:3.500A) Processing helix chain 'AG' and resid 41 through 43 No H-bonds generated for 'chain 'AG' and resid 41 through 43' Processing helix chain 'AG' and resid 64 through 76 removed outlier: 3.790A pdb=" N ALAAG 68 " --> pdb=" O ASPAG 64 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N TYRAG 70 " --> pdb=" O THRAG 66 " (cutoff:3.500A) Processing helix chain 'AG' and resid 84 through 88 Processing helix chain 'AG' and resid 97 through 118 removed outlier: 4.148A pdb=" N LEUAG 105 " --> pdb=" O GLUAG 101 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N TYRAG 106 " --> pdb=" O LYSAG 102 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N SERAG 107 " --> pdb=" O ALAAG 103 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N ALAAG 108 " --> pdb=" O ARGAG 104 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N GLNAG 111 " --> pdb=" O SERAG 107 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N GLUAG 114 " --> pdb=" O GLUAG 110 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N GLNAG 118 " --> pdb=" O GLUAG 114 " (cutoff:3.500A) Processing helix chain 'AG' and resid 163 through 171 removed outlier: 3.648A pdb=" N ILEAG 167 " --> pdb=" O GLNAG 163 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ARGAG 169 " --> pdb=" O SERAG 165 " (cutoff:3.500A) Processing helix chain '0' and resid 4 through 15 removed outlier: 3.650A pdb=" N LEU 0 10 " --> pdb=" O SER 0 6 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N THR 0 15 " --> pdb=" O LEU 0 11 " (cutoff:3.500A) Processing helix chain '0' and resid 16 through 25 removed outlier: 3.670A pdb=" N THR 0 25 " --> pdb=" O ILE 0 21 " (cutoff:3.500A) Processing helix chain '0' and resid 26 through 42 removed outlier: 3.551A pdb=" N PHE 0 30 " --> pdb=" O CYS 0 26 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ILE 0 32 " --> pdb=" O VAL 0 28 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL 0 33 " --> pdb=" O LYS 0 29 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N VAL 0 35 " --> pdb=" O SER 0 31 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N GLY 0 42 " --> pdb=" O ARG 0 38 " (cutoff:3.500A) Processing helix chain '0' and resid 49 through 64 removed outlier: 3.604A pdb=" N SER 0 60 " --> pdb=" O ALA 0 56 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N PHE 0 62 " --> pdb=" O LEU 0 58 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N VAL 0 63 " --> pdb=" O LEU 0 59 " (cutoff:3.500A) Processing helix chain '0' and resid 64 through 75 removed outlier: 4.059A pdb=" N ASP 0 70 " --> pdb=" O PRO 0 66 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ALA 0 71 " --> pdb=" O ILE 0 67 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N PHE 0 75 " --> pdb=" O ALA 0 71 " (cutoff:3.500A) Processing helix chain '0' and resid 87 through 90 Processing helix chain '0' and resid 91 through 96 Processing helix chain '0' and resid 96 through 101 Processing helix chain '0' and resid 101 through 106 removed outlier: 3.876A pdb=" N LYS 0 105 " --> pdb=" O ASP 0 101 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N TYR 0 106 " --> pdb=" O TYR 0 102 " (cutoff:3.500A) No H-bonds generated for 'chain '0' and resid 101 through 106' Processing helix chain '0' and resid 146 through 176 removed outlier: 4.077A pdb=" N LEU 0 152 " --> pdb=" O PRO 0 148 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N LYS 0 156 " --> pdb=" O LEU 0 152 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N LYS 0 160 " --> pdb=" O LYS 0 156 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N ILE 0 161 " --> pdb=" O SER 0 157 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N PHE 0 163 " --> pdb=" O PHE 0 159 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N TYR 0 164 " --> pdb=" O LYS 0 160 " (cutoff:3.500A) Proline residue: 0 168 - end of helix removed outlier: 3.532A pdb=" N VAL 0 171 " --> pdb=" O LEU 0 167 " (cutoff:3.500A) Processing helix chain '0' and resid 177 through 183 removed outlier: 3.984A pdb=" N LEU 0 181 " --> pdb=" O SER 0 177 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N LEU 0 183 " --> pdb=" O VAL 0 179 " (cutoff:3.500A) Processing helix chain '0' and resid 190 through 203 Proline residue: 0 196 - end of helix removed outlier: 4.094A pdb=" N LEU 0 201 " --> pdb=" O ILE 0 197 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N PHE 0 202 " --> pdb=" O LYS 0 198 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N VAL 0 203 " --> pdb=" O LEU 0 199 " (cutoff:3.500A) Processing helix chain '0' and resid 210 through 220 removed outlier: 3.670A pdb=" N ILE 0 216 " --> pdb=" O SER 0 212 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N GLN 0 218 " --> pdb=" O GLY 0 214 " (cutoff:3.500A) removed outlier: 4.182A pdb=" N TYR 0 219 " --> pdb=" O LEU 0 215 " (cutoff:3.500A) Processing helix chain '1' and resid 4 through 11 removed outlier: 3.632A pdb=" N ALA 1 9 " --> pdb=" O ILE 1 5 " (cutoff:3.500A) Processing helix chain '1' and resid 16 through 22 removed outlier: 3.668A pdb=" N ILE 1 21 " --> pdb=" O LEU 1 17 " (cutoff:3.500A) Processing helix chain '1' and resid 26 through 42 removed outlier: 4.961A pdb=" N ILE 1 32 " --> pdb=" O VAL 1 28 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N VAL 1 33 " --> pdb=" O LYS 1 29 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N ARG 1 38 " --> pdb=" O PHE 1 34 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N GLY 1 42 " --> pdb=" O ARG 1 38 " (cutoff:3.500A) Processing helix chain '1' and resid 49 through 75 removed outlier: 3.636A pdb=" N GLY 1 54 " --> pdb=" O MET 1 50 " (cutoff:3.500A) Proline residue: 1 66 - end of helix removed outlier: 4.173A pdb=" N ASP 1 70 " --> pdb=" O PRO 1 66 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ALA 1 71 " --> pdb=" O ILE 1 67 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N TYR 1 72 " --> pdb=" O MET 1 68 " (cutoff:3.500A) Processing helix chain '1' and resid 90 through 96 removed outlier: 3.885A pdb=" N GLU 1 94 " --> pdb=" O LYS 1 90 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N LEU 1 96 " --> pdb=" O VAL 1 92 " (cutoff:3.500A) Processing helix chain '1' and resid 96 through 106 removed outlier: 3.634A pdb=" N TYR 1 102 " --> pdb=" O GLY 1 98 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N LEU 1 103 " --> pdb=" O TYR 1 99 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N ILE 1 104 " --> pdb=" O ARG 1 100 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N LYS 1 105 " --> pdb=" O ASP 1 101 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N TYR 1 106 " --> pdb=" O TYR 1 102 " (cutoff:3.500A) Processing helix chain '1' and resid 108 through 118 removed outlier: 3.872A pdb=" N VAL 1 112 " --> pdb=" O ASP 1 108 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N GLN 1 113 " --> pdb=" O ARG 1 109 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N PHE 1 114 " --> pdb=" O GLU 1 110 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ALA 1 118 " --> pdb=" O PHE 1 114 " (cutoff:3.500A) Processing helix chain '1' and resid 142 through 183 removed outlier: 3.689A pdb=" N LEU 1 146 " --> pdb=" O SER 1 142 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N LEU 1 147 " --> pdb=" O ILE 1 143 " (cutoff:3.500A) Proline residue: 1 148 - end of helix removed outlier: 3.684A pdb=" N ALA 1 151 " --> pdb=" O LEU 1 147 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N TYR 1 166 " --> pdb=" O GLY 1 162 " (cutoff:3.500A) Proline residue: 1 168 - end of helix removed outlier: 3.784A pdb=" N VAL 1 171 " --> pdb=" O LEU 1 167 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL 1 176 " --> pdb=" O VAL 1 172 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N VAL 1 179 " --> pdb=" O VAL 1 175 " (cutoff:3.500A) Processing helix chain '1' and resid 190 through 195 removed outlier: 3.694A pdb=" N THR 1 195 " --> pdb=" O VAL 1 191 " (cutoff:3.500A) Processing helix chain '1' and resid 199 through 205 removed outlier: 3.636A pdb=" N LEU 1 205 " --> pdb=" O LEU 1 201 " (cutoff:3.500A) Processing helix chain '1' and resid 206 through 218 removed outlier: 3.546A pdb=" N LEU 1 210 " --> pdb=" O ASP 1 206 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N SER 1 212 " --> pdb=" O TRP 1 208 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ILE 1 216 " --> pdb=" O SER 1 212 " (cutoff:3.500A) Processing helix chain '2' and resid 4 through 24 removed outlier: 4.012A pdb=" N LEU 2 10 " --> pdb=" O SER 2 6 " (cutoff:3.500A) Proline residue: 2 18 - end of helix Processing helix chain '2' and resid 26 through 41 removed outlier: 4.043A pdb=" N ILE 2 32 " --> pdb=" O VAL 2 28 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N VAL 2 33 " --> pdb=" O LYS 2 29 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N PHE 2 34 " --> pdb=" O PHE 2 30 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N VAL 2 35 " --> pdb=" O SER 2 31 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N LEU 2 41 " --> pdb=" O VAL 2 37 " (cutoff:3.500A) Processing helix chain '2' and resid 51 through 61 removed outlier: 3.838A pdb=" N LEU 2 57 " --> pdb=" O ASN 2 53 " (cutoff:3.500A) Processing helix chain '2' and resid 64 through 75 removed outlier: 4.887A pdb=" N ASP 2 70 " --> pdb=" O PRO 2 66 " (cutoff:3.500A) removed outlier: 4.529A pdb=" N ALA 2 71 " --> pdb=" O ILE 2 67 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N TYR 2 72 " --> pdb=" O MET 2 68 " (cutoff:3.500A) Processing helix chain '2' and resid 87 through 92 removed outlier: 3.787A pdb=" N HIS 2 91 " --> pdb=" O SER 2 87 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N VAL 2 92 " --> pdb=" O LEU 2 88 " (cutoff:3.500A) No H-bonds generated for 'chain '2' and resid 87 through 92' Processing helix chain '2' and resid 96 through 104 removed outlier: 3.728A pdb=" N ARG 2 100 " --> pdb=" O LEU 2 96 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N TYR 2 102 " --> pdb=" O GLY 2 98 " (cutoff:3.500A) Processing helix chain '2' and resid 108 through 118 Processing helix chain '2' and resid 145 through 176 removed outlier: 3.827A pdb=" N ALA 2 149 " --> pdb=" O ALA 2 145 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N SER 2 153 " --> pdb=" O ALA 2 149 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ILE 2 155 " --> pdb=" O ALA 2 151 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N LYS 2 156 " --> pdb=" O LEU 2 152 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N TYR 2 164 " --> pdb=" O LYS 2 160 " (cutoff:3.500A) Proline residue: 2 168 - end of helix removed outlier: 3.926A pdb=" N VAL 2 171 " --> pdb=" O LEU 2 167 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N VAL 2 172 " --> pdb=" O PRO 2 168 " (cutoff:3.500A) Processing helix chain '2' and resid 178 through 183 removed outlier: 3.554A pdb=" N LEU 2 183 " --> pdb=" O VAL 2 179 " (cutoff:3.500A) Processing helix chain '2' and resid 190 through 204 removed outlier: 3.813A pdb=" N THR 2 195 " --> pdb=" O VAL 2 191 " (cutoff:3.500A) Proline residue: 2 196 - end of helix removed outlier: 3.531A pdb=" N LEU 2 199 " --> pdb=" O THR 2 195 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N PHE 2 202 " --> pdb=" O LYS 2 198 " (cutoff:3.500A) Processing helix chain '2' and resid 208 through 217 removed outlier: 3.633A pdb=" N LEU 2 217 " --> pdb=" O LYS 2 213 " (cutoff:3.500A) Processing helix chain '3' and resid 7 through 12 Processing helix chain '3' and resid 12 through 25 Proline residue: 3 18 - end of helix removed outlier: 3.876A pdb=" N ALA 3 22 " --> pdb=" O PRO 3 18 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N SER 3 23 " --> pdb=" O PHE 3 19 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N THR 3 25 " --> pdb=" O ILE 3 21 " (cutoff:3.500A) Processing helix chain '3' and resid 26 through 42 removed outlier: 3.587A pdb=" N ILE 3 32 " --> pdb=" O VAL 3 28 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N VAL 3 33 " --> pdb=" O LYS 3 29 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N PHE 3 34 " --> pdb=" O PHE 3 30 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N VAL 3 35 " --> pdb=" O SER 3 31 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LEU 3 41 " --> pdb=" O VAL 3 37 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N GLY 3 42 " --> pdb=" O ARG 3 38 " (cutoff:3.500A) Processing helix chain '3' and resid 50 through 75 removed outlier: 3.867A pdb=" N PHE 3 62 " --> pdb=" O LEU 3 58 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N VAL 3 63 " --> pdb=" O LEU 3 59 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N MET 3 64 " --> pdb=" O SER 3 60 " (cutoff:3.500A) Proline residue: 3 66 - end of helix removed outlier: 4.252A pdb=" N ASP 3 70 " --> pdb=" O PRO 3 66 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ALA 3 71 " --> pdb=" O ILE 3 67 " (cutoff:3.500A) Processing helix chain '3' and resid 90 through 96 removed outlier: 4.471A pdb=" N GLU 3 94 " --> pdb=" O LYS 3 90 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N GLY 3 95 " --> pdb=" O HIS 3 91 " (cutoff:3.500A) Processing helix chain '3' and resid 96 through 101 Processing helix chain '3' and resid 108 through 118 Processing helix chain '3' and resid 142 through 180 removed outlier: 3.814A pdb=" N LEU 3 146 " --> pdb=" O SER 3 142 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N LEU 3 147 " --> pdb=" O ILE 3 143 " (cutoff:3.500A) Proline residue: 3 148 - end of helix removed outlier: 3.714A pdb=" N TYR 3 164 " --> pdb=" O LYS 3 160 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N LEU 3 165 " --> pdb=" O ILE 3 161 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N TYR 3 166 " --> pdb=" O GLY 3 162 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N LEU 3 167 " --> pdb=" O PHE 3 163 " (cutoff:3.500A) Proline residue: 3 168 - end of helix removed outlier: 4.072A pdb=" N VAL 3 176 " --> pdb=" O VAL 3 172 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N SER 3 177 " --> pdb=" O ASP 3 173 " (cutoff:3.500A) Processing helix chain '3' and resid 190 through 199 removed outlier: 3.602A pdb=" N THR 3 195 " --> pdb=" O VAL 3 191 " (cutoff:3.500A) Proline residue: 3 196 - end of helix removed outlier: 3.678A pdb=" N LEU 3 199 " --> pdb=" O THR 3 195 " (cutoff:3.500A) Processing helix chain '3' and resid 206 through 218 removed outlier: 3.668A pdb=" N SER 3 212 " --> pdb=" O TRP 3 208 " (cutoff:3.500A) Processing helix chain '4' and resid 3 through 5 No H-bonds generated for 'chain '4' and resid 3 through 5' Processing helix chain '4' and resid 6 through 25 removed outlier: 3.823A pdb=" N ALA 4 12 " --> pdb=" O ILE 4 8 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N THR 4 15 " --> pdb=" O LEU 4 11 " (cutoff:3.500A) Proline residue: 4 18 - end of helix removed outlier: 3.615A pdb=" N ILE 4 21 " --> pdb=" O LEU 4 17 " (cutoff:3.500A) removed outlier: 4.169A pdb=" N THR 4 25 " --> pdb=" O ILE 4 21 " (cutoff:3.500A) Processing helix chain '4' and resid 26 through 42 removed outlier: 3.603A pdb=" N PHE 4 30 " --> pdb=" O CYS 4 26 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ARG 4 38 " --> pdb=" O PHE 4 34 " (cutoff:3.500A) Processing helix chain '4' and resid 51 through 64 removed outlier: 3.721A pdb=" N LEU 4 57 " --> pdb=" O ASN 4 53 " (cutoff:3.500A) Processing helix chain '4' and resid 64 through 75 removed outlier: 3.727A pdb=" N ASP 4 70 " --> pdb=" O PRO 4 66 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N ALA 4 71 " --> pdb=" O ILE 4 67 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N TYR 4 72 " --> pdb=" O MET 4 68 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N TYR 4 74 " --> pdb=" O ASP 4 70 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N PHE 4 75 " --> pdb=" O ALA 4 71 " (cutoff:3.500A) Processing helix chain '4' and resid 87 through 96 removed outlier: 3.618A pdb=" N HIS 4 91 " --> pdb=" O SER 4 87 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N GLU 4 94 " --> pdb=" O LYS 4 90 " (cutoff:3.500A) Processing helix chain '4' and resid 96 through 107 removed outlier: 3.957A pdb=" N ARG 4 100 " --> pdb=" O LEU 4 96 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N TYR 4 106 " --> pdb=" O TYR 4 102 " (cutoff:3.500A) Processing helix chain '4' and resid 108 through 124 removed outlier: 3.823A pdb=" N PHE 4 114 " --> pdb=" O GLU 4 110 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLN 4 119 " --> pdb=" O PHE 4 115 " (cutoff:3.500A) Processing helix chain '4' and resid 132 through 136 removed outlier: 3.833A pdb=" N LYS 4 135 " --> pdb=" O LYS 4 132 " (cutoff:3.500A) Processing helix chain '4' and resid 142 through 183 removed outlier: 3.618A pdb=" N LEU 4 146 " --> pdb=" O SER 4 142 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LEU 4 147 " --> pdb=" O ILE 4 143 " (cutoff:3.500A) Proline residue: 4 148 - end of helix removed outlier: 3.985A pdb=" N ALA 4 151 " --> pdb=" O LEU 4 147 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N LEU 4 152 " --> pdb=" O PRO 4 148 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N TYR 4 164 " --> pdb=" O LYS 4 160 " (cutoff:3.500A) Proline residue: 4 168 - end of helix removed outlier: 3.539A pdb=" N VAL 4 175 " --> pdb=" O VAL 4 171 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N SER 4 178 " --> pdb=" O LEU 4 174 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N LEU 4 181 " --> pdb=" O SER 4 177 " (cutoff:3.500A) Processing helix chain '4' and resid 190 through 198 Proline residue: 4 196 - end of helix Processing helix chain '4' and resid 199 through 204 Processing helix chain '4' and resid 207 through 218 removed outlier: 3.716A pdb=" N SER 4 212 " --> pdb=" O TRP 4 208 " (cutoff:3.500A) removed outlier: 4.169A pdb=" N LYS 4 213 " --> pdb=" O THR 4 209 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ILE 4 216 " --> pdb=" O SER 4 212 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N LEU 4 217 " --> pdb=" O LYS 4 213 " (cutoff:3.500A) Processing helix chain '5' and resid 11 through 30 removed outlier: 3.947A pdb=" N GLY 5 19 " --> pdb=" O SER 5 15 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ALA 5 21 " --> pdb=" O ALA 5 17 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N ARG 5 22 " --> pdb=" O LEU 5 18 " (cutoff:3.500A) Proline residue: 5 25 - end of helix Processing helix chain '5' and resid 39 through 54 removed outlier: 4.400A pdb=" N ASN 5 44 " --> pdb=" O GLY 5 40 " (cutoff:3.500A) removed outlier: 5.051A pdb=" N ALA 5 45 " --> pdb=" O ALA 5 41 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ILE 5 46 " --> pdb=" O PRO 5 42 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ILE 5 47 " --> pdb=" O ARG 5 43 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N ILE 5 48 " --> pdb=" O ASN 5 44 " (cutoff:3.500A) Processing helix chain '5' and resid 71 through 89 removed outlier: 4.142A pdb=" N LEU 5 75 " --> pdb=" O ILE 5 71 " (cutoff:3.500A) Processing helix chain '5' and resid 89 through 107 removed outlier: 3.726A pdb=" N TRP 5 93 " --> pdb=" O SER 5 89 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N VAL 5 94 " --> pdb=" O TRP 5 90 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N MET 5 95 " --> pdb=" O PRO 5 91 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ARG 5 106 " --> pdb=" O ILE 5 102 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N GLY 5 107 " --> pdb=" O ASP 5 103 " (cutoff:3.500A) Processing helix chain '5' and resid 125 through 137 removed outlier: 3.586A pdb=" N VAL 5 135 " --> pdb=" O MET 5 131 " (cutoff:3.500A) Processing helix chain '5' and resid 142 through 154 removed outlier: 3.979A pdb=" N TYR 5 154 " --> pdb=" O LEU 5 150 " (cutoff:3.500A) Processing helix chain '5' and resid 169 through 171 No H-bonds generated for 'chain '5' and resid 169 through 171' Processing helix chain '5' and resid 172 through 204 removed outlier: 3.679A pdb=" N VAL 5 177 " --> pdb=" O PHE 5 173 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N ALA 5 178 " --> pdb=" O ILE 5 174 " (cutoff:3.500A) Proline residue: 5 187 - end of helix removed outlier: 3.652A pdb=" N LEU 5 190 " --> pdb=" O SER 5 186 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N SER 5 203 " --> pdb=" O LEU 5 199 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ARG 5 204 " --> pdb=" O GLY 5 200 " (cutoff:3.500A) Processing helix chain '5' and resid 210 through 229 removed outlier: 3.507A pdb=" N SER 5 215 " --> pdb=" O ALA 5 211 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N LEU 5 216 " --> pdb=" O PHE 5 212 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N THR 5 217 " --> pdb=" O ALA 5 213 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N VAL 5 218 " --> pdb=" O ILE 5 214 " (cutoff:3.500A) removed outlier: 4.887A pdb=" N SER 5 220 " --> pdb=" O LEU 5 216 " (cutoff:3.500A) removed outlier: 4.855A pdb=" N GLY 5 221 " --> pdb=" O THR 5 217 " (cutoff:3.500A) removed outlier: 4.203A pdb=" N VAL 5 224 " --> pdb=" O SER 5 220 " (cutoff:3.500A) removed outlier: 4.170A pdb=" N MET 5 227 " --> pdb=" O ALA 5 223 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N LEU 5 229 " --> pdb=" O LEU 5 225 " (cutoff:3.500A) Processing helix chain '5' and resid 230 through 242 removed outlier: 3.820A pdb=" N VAL 5 234 " --> pdb=" O TYR 5 230 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N LEU 5 235 " --> pdb=" O PHE 5 231 " (cutoff:3.500A) Proline residue: 5 236 - end of helix removed outlier: 3.716A pdb=" N VAL 5 239 " --> pdb=" O LEU 5 235 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N LEU 5 240 " --> pdb=" O PRO 5 236 " (cutoff:3.500A) Processing helix chain '5' and resid 245 through 249 removed outlier: 3.538A pdb=" N GLY 5 248 " --> pdb=" O GLN 5 245 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LEU 5 249 " --> pdb=" O ALA 5 246 " (cutoff:3.500A) No H-bonds generated for 'chain '5' and resid 245 through 249' Processing helix chain '6' and resid 2 through 19 removed outlier: 3.554A pdb=" N ALA 6 7 " --> pdb=" O ASP 6 3 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N ALA 6 11 " --> pdb=" O ALA 6 7 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N LEU 6 12 " --> pdb=" O GLY 6 8 " (cutoff:3.500A) Processing helix chain '6' and resid 20 through 27 removed outlier: 3.700A pdb=" N ILE 6 24 " --> pdb=" O GLY 6 20 " (cutoff:3.500A) Processing helix chain '6' and resid 60 through 83 removed outlier: 4.130A pdb=" N GLY 6 65 " --> pdb=" O PHE 6 61 " (cutoff:3.500A) removed outlier: 4.403A pdb=" N TRP 6 66 " --> pdb=" O LEU 6 62 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N TYR 6 67 " --> pdb=" O LEU 6 63 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N GLY 6 68 " --> pdb=" O SER 6 64 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N GLU 6 69 " --> pdb=" O GLY 6 65 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N VAL 6 70 " --> pdb=" O TRP 6 66 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N LEU 6 72 " --> pdb=" O GLY 6 68 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ILE 6 79 " --> pdb=" O GLY 6 75 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N PHE 6 80 " --> pdb=" O ARG 6 76 " (cutoff:3.500A) Processing helix chain '7' and resid 2 through 19 removed outlier: 3.694A pdb=" N ASN 7 9 " --> pdb=" O VAL 7 5 " (cutoff:3.500A) Processing helix chain '7' and resid 20 through 35 removed outlier: 3.961A pdb=" N ILE 7 29 " --> pdb=" O VAL 7 25 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N GLY 7 30 " --> pdb=" O ALA 7 26 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N GLY 7 34 " --> pdb=" O GLY 7 30 " (cutoff:3.500A) Processing helix chain '7' and resid 36 through 39 removed outlier: 4.341A pdb=" N VAL 7 39 " --> pdb=" O PHE 7 36 " (cutoff:3.500A) No H-bonds generated for 'chain '7' and resid 36 through 39' Processing helix chain '7' and resid 47 through 63 removed outlier: 4.225A pdb=" N ILE 7 51 " --> pdb=" O LEU 7 47 " (cutoff:3.500A) Processing helix chain '7' and resid 63 through 84 removed outlier: 3.530A pdb=" N GLY 7 68 " --> pdb=" O SER 7 64 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N GLU 7 69 " --> pdb=" O GLY 7 65 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N LEU 7 71 " --> pdb=" O TYR 7 67 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N TYR 7 74 " --> pdb=" O VAL 7 70 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N ILE 7 79 " --> pdb=" O GLY 7 75 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ALA 7 82 " --> pdb=" O VAL 7 78 " (cutoff:3.500A) Processing helix chain '8' and resid 2 through 19 removed outlier: 3.569A pdb=" N PHE 8 6 " --> pdb=" O ASP 8 2 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N LEU 8 16 " --> pdb=" O LEU 8 12 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N ILE 8 17 " --> pdb=" O TYR 8 13 " (cutoff:3.500A) Processing helix chain '8' and resid 20 through 37 removed outlier: 3.734A pdb=" N VAL 8 25 " --> pdb=" O TRP 8 21 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ILE 8 29 " --> pdb=" O VAL 8 25 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N VAL 8 33 " --> pdb=" O ILE 8 29 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N GLY 8 34 " --> pdb=" O GLY 8 30 " (cutoff:3.500A) Processing helix chain '8' and resid 45 through 83 removed outlier: 4.501A pdb=" N PHE 8 49 " --> pdb=" O GLN 8 45 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N ILE 8 51 " --> pdb=" O LEU 8 47 " (cutoff:3.500A) removed outlier: 4.402A pdb=" N LEU 8 54 " --> pdb=" O GLY 8 50 " (cutoff:3.500A) removed outlier: 4.705A pdb=" N GLY 8 65 " --> pdb=" O PHE 8 61 " (cutoff:3.500A) removed outlier: 5.243A pdb=" N TRP 8 66 " --> pdb=" O LEU 8 62 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N GLY 8 68 " --> pdb=" O SER 8 64 " (cutoff:3.500A) removed outlier: 4.145A pdb=" N GLU 8 69 " --> pdb=" O GLY 8 65 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N TYR 8 74 " --> pdb=" O VAL 8 70 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ILE 8 79 " --> pdb=" O GLY 8 75 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N PHE 8 80 " --> pdb=" O ARG 8 76 " (cutoff:3.500A) Processing helix chain '9' and resid 2 through 19 removed outlier: 3.601A pdb=" N LEU 9 12 " --> pdb=" O GLY 9 8 " (cutoff:3.500A) Processing helix chain '9' and resid 20 through 25 Processing helix chain '9' and resid 27 through 40 removed outlier: 4.341A pdb=" N VAL 9 33 " --> pdb=" O ILE 9 29 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N GLY 9 34 " --> pdb=" O GLY 9 30 " (cutoff:3.500A) Processing helix chain '9' and resid 48 through 63 removed outlier: 4.012A pdb=" N LEU 9 54 " --> pdb=" O GLY 9 50 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N PHE 9 61 " --> pdb=" O CYS 9 57 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N LEU 9 62 " --> pdb=" O LEU 9 58 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU 9 63 " --> pdb=" O CYS 9 59 " (cutoff:3.500A) Processing helix chain '9' and resid 63 through 84 removed outlier: 3.871A pdb=" N GLY 9 68 " --> pdb=" O SER 9 64 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N GLU 9 69 " --> pdb=" O GLY 9 65 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N VAL 9 70 " --> pdb=" O TRP 9 66 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N SER 9 73 " --> pdb=" O GLU 9 69 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N GLN 9 77 " --> pdb=" O SER 9 73 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ILE 9 79 " --> pdb=" O GLY 9 75 " (cutoff:3.500A) Processing helix chain 'AH' and resid 28 through 40 removed outlier: 3.531A pdb=" N ASNAH 33 " --> pdb=" O GLNAH 29 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N GLUAH 34 " --> pdb=" O GLUAH 30 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N ALAAH 37 " --> pdb=" O ASNAH 33 " (cutoff:3.500A) Processing helix chain 'AH' and resid 41 through 43 No H-bonds generated for 'chain 'AH' and resid 41 through 43' Processing helix chain 'AH' and resid 52 through 54 No H-bonds generated for 'chain 'AH' and resid 52 through 54' Processing helix chain 'AH' and resid 64 through 76 removed outlier: 3.588A pdb=" N ALAAH 68 " --> pdb=" O ASPAH 64 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N TYRAH 70 " --> pdb=" O THRAH 66 " (cutoff:3.500A) Processing helix chain 'AH' and resid 84 through 88 Processing helix chain 'AH' and resid 98 through 118 removed outlier: 4.271A pdb=" N ARGAH 104 " --> pdb=" O ALAAH 100 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N ALAAH 108 " --> pdb=" O ARGAH 104 " (cutoff:3.500A) removed outlier: 4.141A pdb=" N GLNAH 111 " --> pdb=" O SERAH 107 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N GLUAH 114 " --> pdb=" O GLUAH 110 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N GLNAH 118 " --> pdb=" O GLUAH 114 " (cutoff:3.500A) Processing helix chain 'AH' and resid 163 through 173 removed outlier: 3.558A pdb=" N ARGAH 169 " --> pdb=" O SERAH 165 " (cutoff:3.500A) removed outlier: 4.527A pdb=" N ASNAH 173 " --> pdb=" O ARGAH 169 " (cutoff:3.500A) Processing helix chain 'AI' and resid 28 through 40 removed outlier: 3.568A pdb=" N ASNAI 33 " --> pdb=" O GLNAI 29 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLUAI 34 " --> pdb=" O GLUAI 30 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VALAI 38 " --> pdb=" O GLUAI 34 " (cutoff:3.500A) Processing helix chain 'AI' and resid 41 through 43 No H-bonds generated for 'chain 'AI' and resid 41 through 43' Processing helix chain 'AI' and resid 52 through 54 No H-bonds generated for 'chain 'AI' and resid 52 through 54' Processing helix chain 'AI' and resid 64 through 76 removed outlier: 3.567A pdb=" N VALAI 69 " --> pdb=" O PHEAI 65 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N TYRAI 70 " --> pdb=" O THRAI 66 " (cutoff:3.500A) Processing helix chain 'AI' and resid 84 through 88 Processing helix chain 'AI' and resid 98 through 117 removed outlier: 3.572A pdb=" N LYSAI 102 " --> pdb=" O PROAI 98 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N ALAAI 103 " --> pdb=" O ARGAI 99 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N ARGAI 104 " --> pdb=" O ALAAI 100 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N ALAAI 108 " --> pdb=" O ARGAI 104 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N GLUAI 114 " --> pdb=" O GLUAI 110 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N GLNAI 115 " --> pdb=" O GLNAI 111 " (cutoff:3.500A) Processing helix chain 'AI' and resid 163 through 173 removed outlier: 3.661A pdb=" N ILEAI 167 " --> pdb=" O GLNAI 163 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N LYSAI 168 " --> pdb=" O ILEAI 164 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ARGAI 169 " --> pdb=" O SERAI 165 " (cutoff:3.500A) removed outlier: 4.425A pdb=" N ASNAI 173 " --> pdb=" O ARGAI 169 " (cutoff:3.500A) Processing helix chain 'E' and resid 172 through 177 removed outlier: 3.673A pdb=" N LEU E 176 " --> pdb=" O GLU E 172 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N LEU E 177 " --> pdb=" O LEU E 173 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 172 through 177' Processing helix chain 'E' and resid 200 through 214 removed outlier: 3.963A pdb=" N VAL E 210 " --> pdb=" O TRP E 206 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N LEU E 211 " --> pdb=" O ALA E 207 " (cutoff:3.500A) Processing helix chain 'E' and resid 227 through 240 removed outlier: 3.523A pdb=" N ILE E 232 " --> pdb=" O GLU E 228 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N ASP E 237 " --> pdb=" O SER E 233 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N THR E 238 " --> pdb=" O ILE E 234 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N TYR E 239 " --> pdb=" O TRP E 235 " (cutoff:3.500A) Processing helix chain 'E' and resid 268 through 281 removed outlier: 3.515A pdb=" N VAL E 274 " --> pdb=" O LYS E 270 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ALA E 281 " --> pdb=" O GLN E 277 " (cutoff:3.500A) Processing helix chain 'E' and resid 295 through 310 removed outlier: 3.908A pdb=" N ALA E 299 " --> pdb=" O ASP E 295 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N ALA E 300 " --> pdb=" O ASP E 296 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N ALA E 303 " --> pdb=" O ALA E 299 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LEU E 307 " --> pdb=" O ALA E 303 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLN E 309 " --> pdb=" O ALA E 305 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLN E 310 " --> pdb=" O GLY E 306 " (cutoff:3.500A) Processing helix chain 'E' and resid 332 through 348 removed outlier: 3.805A pdb=" N ARG E 348 " --> pdb=" O ASP E 344 " (cutoff:3.500A) Processing helix chain 'Q' and resid 43 through 49 removed outlier: 3.642A pdb=" N ALA Q 48 " --> pdb=" O THR Q 44 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N MET Q 49 " --> pdb=" O PHE Q 45 " (cutoff:3.500A) Processing helix chain 'Q' and resid 76 through 89 removed outlier: 3.772A pdb=" N GLU Q 82 " --> pdb=" O ASN Q 78 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N LEU Q 86 " --> pdb=" O GLU Q 82 " (cutoff:3.500A) Processing helix chain 'Q' and resid 105 through 107 No H-bonds generated for 'chain 'Q' and resid 105 through 107' Processing helix chain 'Q' and resid 118 through 130 removed outlier: 3.531A pdb=" N LYS Q 127 " --> pdb=" O ASN Q 123 " (cutoff:3.500A) Processing helix chain 'Q' and resid 152 through 168 removed outlier: 3.614A pdb=" N ASP Q 157 " --> pdb=" O PRO Q 153 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ASN Q 161 " --> pdb=" O ASP Q 157 " (cutoff:3.500A) Processing helix chain 'R' and resid 172 through 177 removed outlier: 3.677A pdb=" N LEU R 176 " --> pdb=" O GLU R 172 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LEU R 177 " --> pdb=" O LEU R 173 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 172 through 177' Processing helix chain 'R' and resid 201 through 214 removed outlier: 3.679A pdb=" N LEU R 205 " --> pdb=" O GLU R 201 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N TRP R 206 " --> pdb=" O ARG R 202 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N ALA R 207 " --> pdb=" O ASP R 203 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N VAL R 210 " --> pdb=" O TRP R 206 " (cutoff:3.500A) Processing helix chain 'R' and resid 225 through 232 removed outlier: 3.522A pdb=" N ILE R 232 " --> pdb=" O GLU R 228 " (cutoff:3.500A) Processing helix chain 'R' and resid 235 through 240 removed outlier: 3.567A pdb=" N TYR R 239 " --> pdb=" O TRP R 235 " (cutoff:3.500A) Processing helix chain 'R' and resid 268 through 279 removed outlier: 3.594A pdb=" N LEU R 272 " --> pdb=" O SER R 268 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N GLU R 273 " --> pdb=" O LYS R 269 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N GLN R 277 " --> pdb=" O GLU R 273 " (cutoff:3.500A) Processing helix chain 'R' and resid 296 through 310 removed outlier: 4.112A pdb=" N ALA R 300 " --> pdb=" O ASP R 296 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ALA R 303 " --> pdb=" O ALA R 299 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N LEU R 307 " --> pdb=" O ALA R 303 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLN R 309 " --> pdb=" O ALA R 305 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N GLN R 310 " --> pdb=" O GLY R 306 " (cutoff:3.500A) Processing helix chain 'R' and resid 332 through 350 removed outlier: 3.630A pdb=" N ILE R 336 " --> pdb=" O ASP R 332 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N LEU R 337 " --> pdb=" O ASP R 333 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N PHE R 342 " --> pdb=" O ARG R 338 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N SER R 345 " --> pdb=" O GLN R 341 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ARG R 348 " --> pdb=" O ASP R 344 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N THR R 349 " --> pdb=" O SER R 345 " (cutoff:3.500A) Processing helix chain 'S' and resid 172 through 177 removed outlier: 3.548A pdb=" N LEU S 176 " --> pdb=" O GLU S 172 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N LEU S 177 " --> pdb=" O LEU S 173 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 172 through 177' Processing helix chain 'S' and resid 200 through 214 removed outlier: 3.614A pdb=" N LEU S 205 " --> pdb=" O GLU S 201 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N TRP S 206 " --> pdb=" O ARG S 202 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N VAL S 210 " --> pdb=" O TRP S 206 " (cutoff:3.500A) Processing helix chain 'S' and resid 225 through 230 Processing helix chain 'S' and resid 234 through 239 removed outlier: 3.792A pdb=" N THR S 238 " --> pdb=" O ILE S 234 " (cutoff:3.500A) Processing helix chain 'S' and resid 268 through 281 removed outlier: 3.564A pdb=" N LEU S 275 " --> pdb=" O GLU S 271 " (cutoff:3.500A) Processing helix chain 'S' and resid 297 through 310 removed outlier: 3.903A pdb=" N ALA S 303 " --> pdb=" O ALA S 299 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N GLN S 310 " --> pdb=" O GLY S 306 " (cutoff:3.500A) Processing helix chain 'S' and resid 332 through 351 removed outlier: 3.564A pdb=" N LEU S 337 " --> pdb=" O ASP S 333 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N PHE S 342 " --> pdb=" O ARG S 338 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N SER S 345 " --> pdb=" O GLN S 341 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N ARG S 348 " --> pdb=" O ASP S 344 " (cutoff:3.500A) removed outlier: 4.302A pdb=" N THR S 349 " --> pdb=" O SER S 345 " (cutoff:3.500A) Processing helix chain 'T' and resid 172 through 177 removed outlier: 3.679A pdb=" N LEU T 176 " --> pdb=" O GLU T 172 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N LEU T 177 " --> pdb=" O LEU T 173 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 172 through 177' Processing helix chain 'T' and resid 200 through 214 removed outlier: 3.643A pdb=" N ALA T 207 " --> pdb=" O ASP T 203 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N VAL T 210 " --> pdb=" O TRP T 206 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N LEU T 211 " --> pdb=" O ALA T 207 " (cutoff:3.500A) Processing helix chain 'T' and resid 235 through 240 removed outlier: 3.505A pdb=" N TYR T 239 " --> pdb=" O TRP T 235 " (cutoff:3.500A) Processing helix chain 'T' and resid 268 through 281 removed outlier: 3.561A pdb=" N GLU T 273 " --> pdb=" O LYS T 269 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ALA T 281 " --> pdb=" O GLN T 277 " (cutoff:3.500A) Processing helix chain 'T' and resid 296 through 310 removed outlier: 4.021A pdb=" N ALA T 300 " --> pdb=" O ASP T 296 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N ALA T 303 " --> pdb=" O ALA T 299 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N LEU T 307 " --> pdb=" O ALA T 303 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N GLN T 310 " --> pdb=" O GLY T 306 " (cutoff:3.500A) Processing helix chain 'T' and resid 332 through 350 removed outlier: 3.544A pdb=" N PHE T 342 " --> pdb=" O ARG T 338 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL T 343 " --> pdb=" O ALA T 339 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ASP T 344 " --> pdb=" O ARG T 340 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N SER T 345 " --> pdb=" O GLN T 341 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N ARG T 348 " --> pdb=" O ASP T 344 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N THR T 349 " --> pdb=" O SER T 345 " (cutoff:3.500A) Processing helix chain 'U' and resid 172 through 177 removed outlier: 3.920A pdb=" N LEU U 176 " --> pdb=" O GLU U 172 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEU U 177 " --> pdb=" O LEU U 173 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 172 through 177' Processing helix chain 'U' and resid 200 through 214 removed outlier: 3.962A pdb=" N VAL U 210 " --> pdb=" O TRP U 206 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N LEU U 211 " --> pdb=" O ALA U 207 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLY U 214 " --> pdb=" O VAL U 210 " (cutoff:3.500A) Processing helix chain 'U' and resid 226 through 231 Processing helix chain 'U' and resid 231 through 240 removed outlier: 3.827A pdb=" N ASP U 237 " --> pdb=" O SER U 233 " (cutoff:3.500A) removed outlier: 4.277A pdb=" N THR U 238 " --> pdb=" O ILE U 234 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N TYR U 239 " --> pdb=" O TRP U 235 " (cutoff:3.500A) Processing helix chain 'U' and resid 268 through 281 removed outlier: 3.600A pdb=" N LEU U 272 " --> pdb=" O SER U 268 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N GLU U 273 " --> pdb=" O LYS U 269 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ALA U 281 " --> pdb=" O GLN U 277 " (cutoff:3.500A) Processing helix chain 'U' and resid 301 through 309 removed outlier: 3.704A pdb=" N LEU U 307 " --> pdb=" O ALA U 303 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N GLN U 309 " --> pdb=" O ALA U 305 " (cutoff:3.500A) Processing helix chain 'U' and resid 334 through 348 removed outlier: 3.710A pdb=" N ALA U 339 " --> pdb=" O GLU U 335 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N ARG U 340 " --> pdb=" O ILE U 336 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP U 344 " --> pdb=" O ARG U 340 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N SER U 345 " --> pdb=" O GLN U 341 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ARG U 348 " --> pdb=" O ASP U 344 " (cutoff:3.500A) Processing helix chain 'V' and resid 172 through 177 removed outlier: 3.640A pdb=" N LEU V 177 " --> pdb=" O LEU V 173 " (cutoff:3.500A) Processing helix chain 'V' and resid 200 through 214 removed outlier: 3.751A pdb=" N GLN V 209 " --> pdb=" O LEU V 205 " (cutoff:3.500A) removed outlier: 4.219A pdb=" N VAL V 210 " --> pdb=" O TRP V 206 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU V 211 " --> pdb=" O ALA V 207 " (cutoff:3.500A) Processing helix chain 'V' and resid 225 through 235 removed outlier: 3.894A pdb=" N ILE V 232 " --> pdb=" O GLU V 228 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N SER V 233 " --> pdb=" O ASN V 229 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N TRP V 235 " --> pdb=" O ARG V 231 " (cutoff:3.500A) Processing helix chain 'V' and resid 236 through 238 No H-bonds generated for 'chain 'V' and resid 236 through 238' Processing helix chain 'V' and resid 269 through 271 No H-bonds generated for 'chain 'V' and resid 269 through 271' Processing helix chain 'V' and resid 272 through 280 removed outlier: 3.621A pdb=" N SER V 276 " --> pdb=" O LEU V 272 " (cutoff:3.500A) Processing helix chain 'V' and resid 296 through 308 removed outlier: 3.664A pdb=" N ALA V 300 " --> pdb=" O ASP V 296 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N GLN V 302 " --> pdb=" O THR V 298 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N ALA V 303 " --> pdb=" O ALA V 299 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N GLU V 304 " --> pdb=" O ALA V 300 " (cutoff:3.500A) Processing helix chain 'V' and resid 332 through 351 removed outlier: 3.657A pdb=" N ILE V 336 " --> pdb=" O ASP V 332 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N LEU V 337 " --> pdb=" O ASP V 333 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N VAL V 343 " --> pdb=" O ALA V 339 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N ASP V 344 " --> pdb=" O ARG V 340 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N SER V 345 " --> pdb=" O GLN V 341 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N ARG V 348 " --> pdb=" O ASP V 344 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N THR V 349 " --> pdb=" O SER V 345 " (cutoff:3.500A) Processing helix chain 'W' and resid 172 through 177 removed outlier: 3.517A pdb=" N LEU W 177 " --> pdb=" O LEU W 173 " (cutoff:3.500A) Processing helix chain 'W' and resid 200 through 214 removed outlier: 3.611A pdb=" N LEU W 205 " --> pdb=" O GLU W 201 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N VAL W 210 " --> pdb=" O TRP W 206 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LEU W 211 " --> pdb=" O ALA W 207 " (cutoff:3.500A) Processing helix chain 'W' and resid 224 through 240 removed outlier: 3.790A pdb=" N ASN W 229 " --> pdb=" O GLU W 225 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N LYS W 230 " --> pdb=" O ASN W 226 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N SER W 233 " --> pdb=" O ASN W 229 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ILE W 234 " --> pdb=" O LYS W 230 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N TRP W 235 " --> pdb=" O ARG W 231 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N THR W 238 " --> pdb=" O ILE W 234 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N TYR W 239 " --> pdb=" O TRP W 235 " (cutoff:3.500A) Processing helix chain 'W' and resid 269 through 279 removed outlier: 3.739A pdb=" N LEU W 275 " --> pdb=" O GLU W 271 " (cutoff:3.500A) Processing helix chain 'W' and resid 296 through 309 removed outlier: 4.059A pdb=" N ALA W 300 " --> pdb=" O ASP W 296 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ALA W 303 " --> pdb=" O ALA W 299 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N GLU W 304 " --> pdb=" O ALA W 300 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N LEU W 307 " --> pdb=" O ALA W 303 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N GLN W 309 " --> pdb=" O ALA W 305 " (cutoff:3.500A) Processing helix chain 'W' and resid 332 through 348 removed outlier: 3.627A pdb=" N LEU W 337 " --> pdb=" O ASP W 333 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N ASP W 344 " --> pdb=" O ARG W 340 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N SER W 345 " --> pdb=" O GLN W 341 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N ARG W 348 " --> pdb=" O ASP W 344 " (cutoff:3.500A) Processing helix chain 'X' and resid 172 through 177 removed outlier: 3.505A pdb=" N LEU X 176 " --> pdb=" O GLU X 172 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N LEU X 177 " --> pdb=" O LEU X 173 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 172 through 177' Processing helix chain 'X' and resid 200 through 214 removed outlier: 3.677A pdb=" N GLN X 209 " --> pdb=" O LEU X 205 " (cutoff:3.500A) removed outlier: 4.171A pdb=" N VAL X 210 " --> pdb=" O TRP X 206 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU X 211 " --> pdb=" O ALA X 207 " (cutoff:3.500A) Processing helix chain 'X' and resid 225 through 230 Processing helix chain 'X' and resid 230 through 235 removed outlier: 3.834A pdb=" N ILE X 234 " --> pdb=" O LYS X 230 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N TRP X 235 " --> pdb=" O ARG X 231 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 230 through 235' Processing helix chain 'X' and resid 236 through 238 No H-bonds generated for 'chain 'X' and resid 236 through 238' Processing helix chain 'X' and resid 268 through 281 removed outlier: 3.632A pdb=" N LEU X 272 " --> pdb=" O SER X 268 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N GLU X 273 " --> pdb=" O LYS X 269 " (cutoff:3.500A) Processing helix chain 'X' and resid 295 through 310 removed outlier: 3.738A pdb=" N ALA X 299 " --> pdb=" O ASP X 295 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ALA X 300 " --> pdb=" O ASP X 296 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N ALA X 303 " --> pdb=" O ALA X 299 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLU X 304 " --> pdb=" O ALA X 300 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N LEU X 307 " --> pdb=" O ALA X 303 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N GLN X 310 " --> pdb=" O GLY X 306 " (cutoff:3.500A) Processing helix chain 'X' and resid 334 through 348 removed outlier: 3.656A pdb=" N ARG X 340 " --> pdb=" O ILE X 336 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N PHE X 342 " --> pdb=" O ARG X 338 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N SER X 345 " --> pdb=" O GLN X 341 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ARG X 348 " --> pdb=" O ASP X 344 " (cutoff:3.500A) Processing helix chain 'Y' and resid 172 through 177 removed outlier: 3.556A pdb=" N LEU Y 177 " --> pdb=" O LEU Y 173 " (cutoff:3.500A) Processing helix chain 'Y' and resid 200 through 214 removed outlier: 3.558A pdb=" N LEU Y 205 " --> pdb=" O GLU Y 201 " (cutoff:3.500A) removed outlier: 4.182A pdb=" N VAL Y 210 " --> pdb=" O TRP Y 206 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N LEU Y 211 " --> pdb=" O ALA Y 207 " (cutoff:3.500A) Processing helix chain 'Y' and resid 225 through 240 removed outlier: 4.036A pdb=" N SER Y 233 " --> pdb=" O ASN Y 229 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N ILE Y 234 " --> pdb=" O LYS Y 230 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N TRP Y 235 " --> pdb=" O ARG Y 231 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N THR Y 238 " --> pdb=" O ILE Y 234 " (cutoff:3.500A) Processing helix chain 'Y' and resid 268 through 279 removed outlier: 3.675A pdb=" N LEU Y 272 " --> pdb=" O SER Y 268 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N GLU Y 273 " --> pdb=" O LYS Y 269 " (cutoff:3.500A) Processing helix chain 'Y' and resid 297 through 309 removed outlier: 3.811A pdb=" N ALA Y 303 " --> pdb=" O ALA Y 299 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLN Y 309 " --> pdb=" O ALA Y 305 " (cutoff:3.500A) Processing helix chain 'Y' and resid 332 through 342 removed outlier: 3.723A pdb=" N ALA Y 339 " --> pdb=" O GLU Y 335 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN Y 341 " --> pdb=" O LEU Y 337 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N PHE Y 342 " --> pdb=" O ARG Y 338 " (cutoff:3.500A) Processing helix chain 'Y' and resid 342 through 351 removed outlier: 3.748A pdb=" N ARG Y 348 " --> pdb=" O ASP Y 344 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N THR Y 349 " --> pdb=" O SER Y 345 " (cutoff:3.500A) Processing helix chain 'Z' and resid 172 through 177 removed outlier: 4.015A pdb=" N LEU Z 176 " --> pdb=" O GLU Z 172 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N LEU Z 177 " --> pdb=" O LEU Z 173 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 172 through 177' Processing helix chain 'Z' and resid 200 through 214 removed outlier: 4.067A pdb=" N VAL Z 210 " --> pdb=" O TRP Z 206 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N LEU Z 211 " --> pdb=" O ALA Z 207 " (cutoff:3.500A) Processing helix chain 'Z' and resid 224 through 235 removed outlier: 3.950A pdb=" N LYS Z 230 " --> pdb=" O ASN Z 226 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ILE Z 232 " --> pdb=" O GLU Z 228 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N SER Z 233 " --> pdb=" O ASN Z 229 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N TRP Z 235 " --> pdb=" O ARG Z 231 " (cutoff:3.500A) Processing helix chain 'Z' and resid 235 through 240 removed outlier: 3.551A pdb=" N TYR Z 239 " --> pdb=" O TRP Z 235 " (cutoff:3.500A) Processing helix chain 'Z' and resid 269 through 283 removed outlier: 3.629A pdb=" N GLU Z 273 " --> pdb=" O LYS Z 269 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N VAL Z 274 " --> pdb=" O LYS Z 270 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N LEU Z 275 " --> pdb=" O GLU Z 271 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N ALA Z 281 " --> pdb=" O GLN Z 277 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU Z 282 " --> pdb=" O LYS Z 278 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N MET Z 283 " --> pdb=" O LEU Z 279 " (cutoff:3.500A) Processing helix chain 'Z' and resid 297 through 310 removed outlier: 3.870A pdb=" N ALA Z 303 " --> pdb=" O ALA Z 299 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N LEU Z 307 " --> pdb=" O ALA Z 303 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N GLN Z 310 " --> pdb=" O GLY Z 306 " (cutoff:3.500A) Processing helix chain 'Z' and resid 332 through 347 Processing helix chain 'AL' and resid 28 through 40 removed outlier: 3.695A pdb=" N ASNAL 33 " --> pdb=" O GLNAL 29 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N GLUAL 34 " --> pdb=" O GLUAL 30 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N VALAL 35 " --> pdb=" O GLNAL 31 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N ALAAL 37 " --> pdb=" O ASNAL 33 " (cutoff:3.500A) Processing helix chain 'AL' and resid 41 through 43 No H-bonds generated for 'chain 'AL' and resid 41 through 43' Processing helix chain 'AL' and resid 52 through 54 No H-bonds generated for 'chain 'AL' and resid 52 through 54' Processing helix chain 'AL' and resid 64 through 76 Processing helix chain 'AL' and resid 84 through 88 Processing helix chain 'AL' and resid 97 through 118 removed outlier: 3.633A pdb=" N SERAL 107 " --> pdb=" O ALAAL 103 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N ALAAL 108 " --> pdb=" O ARGAL 104 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N GLNAL 111 " --> pdb=" O SERAL 107 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N GLUAL 114 " --> pdb=" O GLUAL 110 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N GLNAL 115 " --> pdb=" O GLNAL 111 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N GLNAL 118 " --> pdb=" O GLUAL 114 " (cutoff:3.500A) Processing helix chain 'AL' and resid 163 through 173 removed outlier: 4.636A pdb=" N ASNAL 173 " --> pdb=" O ARGAL 169 " (cutoff:3.500A) Processing helix chain 'a' and resid 172 through 177 removed outlier: 3.891A pdb=" N LEU a 176 " --> pdb=" O GLU a 172 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N LEU a 177 " --> pdb=" O LEU a 173 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 172 through 177' Processing helix chain 'a' and resid 200 through 214 removed outlier: 3.599A pdb=" N LEU a 205 " --> pdb=" O GLU a 201 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N TRP a 206 " --> pdb=" O ARG a 202 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N VAL a 210 " --> pdb=" O TRP a 206 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N LEU a 211 " --> pdb=" O ALA a 207 " (cutoff:3.500A) Processing helix chain 'a' and resid 224 through 235 removed outlier: 3.657A pdb=" N GLU a 228 " --> pdb=" O ASN a 224 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N ILE a 232 " --> pdb=" O GLU a 228 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N SER a 233 " --> pdb=" O ASN a 229 " (cutoff:3.500A) Processing helix chain 'a' and resid 235 through 240 removed outlier: 3.683A pdb=" N TYR a 239 " --> pdb=" O TRP a 235 " (cutoff:3.500A) Processing helix chain 'a' and resid 271 through 279 removed outlier: 3.683A pdb=" N LEU a 275 " --> pdb=" O GLU a 271 " (cutoff:3.500A) Processing helix chain 'a' and resid 280 through 283 Processing helix chain 'a' and resid 296 through 309 removed outlier: 3.875A pdb=" N ALA a 300 " --> pdb=" O ASP a 296 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N ALA a 303 " --> pdb=" O ALA a 299 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N GLU a 304 " --> pdb=" O ALA a 300 " (cutoff:3.500A) Processing helix chain 'a' and resid 334 through 347 removed outlier: 4.212A pdb=" N ARG a 340 " --> pdb=" O ILE a 336 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N SER a 345 " --> pdb=" O GLN a 341 " (cutoff:3.500A) Processing helix chain 'b' and resid 172 through 177 removed outlier: 3.829A pdb=" N LEU b 176 " --> pdb=" O GLU b 172 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N LEU b 177 " --> pdb=" O LEU b 173 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 172 through 177' Processing helix chain 'b' and resid 200 through 214 removed outlier: 3.922A pdb=" N VAL b 210 " --> pdb=" O TRP b 206 " (cutoff:3.500A) Processing helix chain 'b' and resid 227 through 235 removed outlier: 3.611A pdb=" N ILE b 232 " --> pdb=" O GLU b 228 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N SER b 233 " --> pdb=" O ASN b 229 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N ILE b 234 " --> pdb=" O LYS b 230 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N TRP b 235 " --> pdb=" O ARG b 231 " (cutoff:3.500A) Processing helix chain 'b' and resid 235 through 240 Processing helix chain 'b' and resid 270 through 279 removed outlier: 3.903A pdb=" N VAL b 274 " --> pdb=" O LYS b 270 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU b 275 " --> pdb=" O GLU b 271 " (cutoff:3.500A) Processing helix chain 'b' and resid 296 through 310 removed outlier: 3.858A pdb=" N ALA b 300 " --> pdb=" O ASP b 296 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLN b 302 " --> pdb=" O THR b 298 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N ALA b 303 " --> pdb=" O ALA b 299 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N GLN b 310 " --> pdb=" O GLY b 306 " (cutoff:3.500A) Processing helix chain 'b' and resid 333 through 351 removed outlier: 3.726A pdb=" N LEU b 337 " --> pdb=" O ASP b 333 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ALA b 339 " --> pdb=" O GLU b 335 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N PHE b 342 " --> pdb=" O ARG b 338 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N VAL b 343 " --> pdb=" O ALA b 339 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ASP b 344 " --> pdb=" O ARG b 340 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N ARG b 348 " --> pdb=" O ASP b 344 " (cutoff:3.500A) removed outlier: 4.309A pdb=" N THR b 349 " --> pdb=" O SER b 345 " (cutoff:3.500A) Processing helix chain 'c' and resid 172 through 177 removed outlier: 3.650A pdb=" N LEU c 176 " --> pdb=" O GLU c 172 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N LEU c 177 " --> pdb=" O LEU c 173 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 172 through 177' Processing helix chain 'c' and resid 200 through 214 removed outlier: 3.534A pdb=" N TRP c 206 " --> pdb=" O ARG c 202 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N VAL c 210 " --> pdb=" O TRP c 206 " (cutoff:3.500A) Processing helix chain 'c' and resid 227 through 232 removed outlier: 3.724A pdb=" N ILE c 232 " --> pdb=" O GLU c 228 " (cutoff:3.500A) Processing helix chain 'c' and resid 235 through 240 Processing helix chain 'c' and resid 268 through 281 removed outlier: 3.588A pdb=" N GLU c 273 " --> pdb=" O LYS c 269 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N VAL c 274 " --> pdb=" O LYS c 270 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N LEU c 275 " --> pdb=" O GLU c 271 " (cutoff:3.500A) Processing helix chain 'c' and resid 297 through 310 removed outlier: 3.581A pdb=" N GLN c 302 " --> pdb=" O THR c 298 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N ALA c 303 " --> pdb=" O ALA c 299 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N GLN c 310 " --> pdb=" O GLY c 306 " (cutoff:3.500A) Processing helix chain 'c' and resid 333 through 347 removed outlier: 3.766A pdb=" N LEU c 337 " --> pdb=" O ASP c 333 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N ALA c 339 " --> pdb=" O GLU c 335 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N PHE c 342 " --> pdb=" O ARG c 338 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ASP c 344 " --> pdb=" O ARG c 340 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N SER c 345 " --> pdb=" O GLN c 341 " (cutoff:3.500A) Processing helix chain 'd' and resid 172 through 177 Processing helix chain 'd' and resid 200 through 214 removed outlier: 3.656A pdb=" N GLN d 209 " --> pdb=" O LEU d 205 " (cutoff:3.500A) removed outlier: 4.246A pdb=" N VAL d 210 " --> pdb=" O TRP d 206 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N LEU d 211 " --> pdb=" O ALA d 207 " (cutoff:3.500A) Processing helix chain 'd' and resid 226 through 231 Processing helix chain 'd' and resid 235 through 240 Processing helix chain 'd' and resid 268 through 280 removed outlier: 3.576A pdb=" N LEU d 275 " --> pdb=" O GLU d 271 " (cutoff:3.500A) Processing helix chain 'd' and resid 295 through 310 removed outlier: 3.976A pdb=" N ALA d 299 " --> pdb=" O ASP d 295 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N ALA d 300 " --> pdb=" O ASP d 296 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N ALA d 303 " --> pdb=" O ALA d 299 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N GLU d 304 " --> pdb=" O ALA d 300 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N GLN d 309 " --> pdb=" O ALA d 305 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLN d 310 " --> pdb=" O GLY d 306 " (cutoff:3.500A) Processing helix chain 'd' and resid 334 through 350 removed outlier: 3.735A pdb=" N ARG d 340 " --> pdb=" O ILE d 336 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N SER d 345 " --> pdb=" O GLN d 341 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N ARG d 348 " --> pdb=" O ASP d 344 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N THR d 349 " --> pdb=" O SER d 345 " (cutoff:3.500A) Processing helix chain 'e' and resid 200 through 214 removed outlier: 3.560A pdb=" N THR e 204 " --> pdb=" O ASN e 200 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N VAL e 210 " --> pdb=" O TRP e 206 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N GLY e 214 " --> pdb=" O VAL e 210 " (cutoff:3.500A) Processing helix chain 'e' and resid 225 through 235 removed outlier: 3.574A pdb=" N ILE e 232 " --> pdb=" O GLU e 228 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N SER e 233 " --> pdb=" O ASN e 229 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N ILE e 234 " --> pdb=" O LYS e 230 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N TRP e 235 " --> pdb=" O ARG e 231 " (cutoff:3.500A) Processing helix chain 'e' and resid 236 through 238 No H-bonds generated for 'chain 'e' and resid 236 through 238' Processing helix chain 'e' and resid 268 through 280 Processing helix chain 'e' and resid 297 through 310 removed outlier: 3.726A pdb=" N ALA e 303 " --> pdb=" O ALA e 299 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N LEU e 307 " --> pdb=" O ALA e 303 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N GLN e 310 " --> pdb=" O GLY e 306 " (cutoff:3.500A) Processing helix chain 'e' and resid 332 through 351 removed outlier: 3.531A pdb=" N ILE e 336 " --> pdb=" O ASP e 332 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N LEU e 337 " --> pdb=" O ASP e 333 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ALA e 339 " --> pdb=" O GLU e 335 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N GLN e 341 " --> pdb=" O LEU e 337 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N ARG e 348 " --> pdb=" O ASP e 344 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N THR e 349 " --> pdb=" O SER e 345 " (cutoff:3.500A) Processing helix chain 'f' and resid 172 through 177 removed outlier: 3.780A pdb=" N LEU f 176 " --> pdb=" O GLU f 172 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N LEU f 177 " --> pdb=" O LEU f 173 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 172 through 177' Processing helix chain 'f' and resid 200 through 214 removed outlier: 4.096A pdb=" N VAL f 210 " --> pdb=" O TRP f 206 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LEU f 211 " --> pdb=" O ALA f 207 " (cutoff:3.500A) Processing helix chain 'f' and resid 224 through 235 removed outlier: 3.774A pdb=" N ILE f 232 " --> pdb=" O GLU f 228 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N SER f 233 " --> pdb=" O ASN f 229 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ILE f 234 " --> pdb=" O LYS f 230 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N TRP f 235 " --> pdb=" O ARG f 231 " (cutoff:3.500A) Processing helix chain 'f' and resid 236 through 238 No H-bonds generated for 'chain 'f' and resid 236 through 238' Processing helix chain 'f' and resid 268 through 279 Processing helix chain 'f' and resid 297 through 309 removed outlier: 4.149A pdb=" N ALA f 303 " --> pdb=" O ALA f 299 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLU f 304 " --> pdb=" O ALA f 300 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N GLN f 309 " --> pdb=" O ALA f 305 " (cutoff:3.500A) Processing helix chain 'f' and resid 332 through 351 removed outlier: 3.774A pdb=" N ASP f 344 " --> pdb=" O ARG f 340 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N SER f 345 " --> pdb=" O GLN f 341 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ARG f 348 " --> pdb=" O ASP f 344 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N THR f 349 " --> pdb=" O SER f 345 " (cutoff:3.500A) Processing helix chain 'g' and resid 200 through 214 removed outlier: 4.264A pdb=" N VAL g 210 " --> pdb=" O TRP g 206 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N LEU g 211 " --> pdb=" O ALA g 207 " (cutoff:3.500A) Processing helix chain 'g' and resid 226 through 235 removed outlier: 4.150A pdb=" N ILE g 232 " --> pdb=" O GLU g 228 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N SER g 233 " --> pdb=" O ASN g 229 " (cutoff:3.500A) Processing helix chain 'g' and resid 235 through 240 Processing helix chain 'g' and resid 268 through 283 removed outlier: 3.621A pdb=" N VAL g 274 " --> pdb=" O LYS g 270 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N LEU g 275 " --> pdb=" O GLU g 271 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ARG g 280 " --> pdb=" O SER g 276 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N LEU g 282 " --> pdb=" O LYS g 278 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N MET g 283 " --> pdb=" O LEU g 279 " (cutoff:3.500A) Processing helix chain 'g' and resid 296 through 310 removed outlier: 3.930A pdb=" N ALA g 300 " --> pdb=" O ASP g 296 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ALA g 303 " --> pdb=" O ALA g 299 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N GLN g 309 " --> pdb=" O ALA g 305 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N GLN g 310 " --> pdb=" O GLY g 306 " (cutoff:3.500A) Processing helix chain 'g' and resid 332 through 351 removed outlier: 3.626A pdb=" N ASP g 344 " --> pdb=" O ARG g 340 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ARG g 348 " --> pdb=" O ASP g 344 " (cutoff:3.500A) removed outlier: 4.140A pdb=" N THR g 349 " --> pdb=" O SER g 345 " (cutoff:3.500A) Processing helix chain 'h' and resid 172 through 177 removed outlier: 3.628A pdb=" N LEU h 176 " --> pdb=" O GLU h 172 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LEU h 177 " --> pdb=" O LEU h 173 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 172 through 177' Processing helix chain 'h' and resid 200 through 214 removed outlier: 3.846A pdb=" N VAL h 210 " --> pdb=" O TRP h 206 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LEU h 211 " --> pdb=" O ALA h 207 " (cutoff:3.500A) Processing helix chain 'h' and resid 224 through 235 removed outlier: 3.712A pdb=" N LYS h 230 " --> pdb=" O ASN h 226 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N SER h 233 " --> pdb=" O ASN h 229 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N TRP h 235 " --> pdb=" O ARG h 231 " (cutoff:3.500A) Processing helix chain 'h' and resid 268 through 282 removed outlier: 3.731A pdb=" N ARG h 280 " --> pdb=" O SER h 276 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N ALA h 281 " --> pdb=" O GLN h 277 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LEU h 282 " --> pdb=" O LYS h 278 " (cutoff:3.500A) Processing helix chain 'h' and resid 297 through 310 removed outlier: 3.840A pdb=" N ALA h 303 " --> pdb=" O ALA h 299 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N GLN h 310 " --> pdb=" O GLY h 306 " (cutoff:3.500A) Processing helix chain 'h' and resid 332 through 351 removed outlier: 3.525A pdb=" N ALA h 339 " --> pdb=" O GLU h 335 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N PHE h 342 " --> pdb=" O ARG h 338 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N VAL h 343 " --> pdb=" O ALA h 339 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N SER h 345 " --> pdb=" O GLN h 341 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N THR h 349 " --> pdb=" O SER h 345 " (cutoff:3.500A) Processing helix chain 'i' and resid 172 through 177 removed outlier: 3.736A pdb=" N LEU i 176 " --> pdb=" O GLU i 172 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEU i 177 " --> pdb=" O LEU i 173 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 172 through 177' Processing helix chain 'i' and resid 200 through 214 removed outlier: 3.746A pdb=" N TRP i 206 " --> pdb=" O ARG i 202 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N VAL i 210 " --> pdb=" O TRP i 206 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N LEU i 211 " --> pdb=" O ALA i 207 " (cutoff:3.500A) Processing helix chain 'i' and resid 227 through 232 removed outlier: 3.885A pdb=" N ILE i 232 " --> pdb=" O GLU i 228 " (cutoff:3.500A) Processing helix chain 'i' and resid 235 through 240 Processing helix chain 'i' and resid 268 through 279 removed outlier: 3.541A pdb=" N LEU i 275 " --> pdb=" O GLU i 271 " (cutoff:3.500A) Processing helix chain 'i' and resid 297 through 310 removed outlier: 4.363A pdb=" N ALA i 303 " --> pdb=" O ALA i 299 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N GLN i 310 " --> pdb=" O GLY i 306 " (cutoff:3.500A) Processing helix chain 'i' and resid 332 through 348 removed outlier: 3.584A pdb=" N LEU i 337 " --> pdb=" O ASP i 333 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N ARG i 348 " --> pdb=" O ASP i 344 " (cutoff:3.500A) Processing helix chain 'j' and resid 172 through 177 Processing helix chain 'j' and resid 200 through 214 removed outlier: 3.547A pdb=" N TRP j 206 " --> pdb=" O ARG j 202 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N GLN j 209 " --> pdb=" O LEU j 205 " (cutoff:3.500A) removed outlier: 4.194A pdb=" N VAL j 210 " --> pdb=" O TRP j 206 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N LEU j 211 " --> pdb=" O ALA j 207 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLY j 214 " --> pdb=" O VAL j 210 " (cutoff:3.500A) Processing helix chain 'j' and resid 226 through 235 removed outlier: 3.698A pdb=" N ILE j 232 " --> pdb=" O GLU j 228 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N SER j 233 " --> pdb=" O ASN j 229 " (cutoff:3.500A) Processing helix chain 'j' and resid 236 through 238 No H-bonds generated for 'chain 'j' and resid 236 through 238' Processing helix chain 'j' and resid 270 through 283 removed outlier: 3.646A pdb=" N VAL j 274 " --> pdb=" O LYS j 270 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N SER j 276 " --> pdb=" O LEU j 272 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ALA j 281 " --> pdb=" O GLN j 277 " (cutoff:3.500A) Processing helix chain 'j' and resid 295 through 310 removed outlier: 3.553A pdb=" N ALA j 300 " --> pdb=" O ASP j 296 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N ALA j 303 " --> pdb=" O ALA j 299 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N LEU j 307 " --> pdb=" O ALA j 303 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N GLN j 309 " --> pdb=" O ALA j 305 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N GLN j 310 " --> pdb=" O GLY j 306 " (cutoff:3.500A) Processing helix chain 'j' and resid 334 through 348 removed outlier: 3.800A pdb=" N ARG j 340 " --> pdb=" O ILE j 336 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N SER j 345 " --> pdb=" O GLN j 341 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N ARG j 348 " --> pdb=" O ASP j 344 " (cutoff:3.500A) Processing helix chain 'k' and resid 172 through 177 removed outlier: 3.566A pdb=" N LEU k 176 " --> pdb=" O GLU k 172 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N LEU k 177 " --> pdb=" O LEU k 173 " (cutoff:3.500A) No H-bonds generated for 'chain 'k' and resid 172 through 177' Processing helix chain 'k' and resid 200 through 214 removed outlier: 4.151A pdb=" N VAL k 210 " --> pdb=" O TRP k 206 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LEU k 211 " --> pdb=" O ALA k 207 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N GLY k 214 " --> pdb=" O VAL k 210 " (cutoff:3.500A) Processing helix chain 'k' and resid 227 through 240 removed outlier: 3.752A pdb=" N ILE k 232 " --> pdb=" O GLU k 228 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N SER k 233 " --> pdb=" O ASN k 229 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ILE k 234 " --> pdb=" O LYS k 230 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N TRP k 235 " --> pdb=" O ARG k 231 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ASP k 237 " --> pdb=" O SER k 233 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N THR k 238 " --> pdb=" O ILE k 234 " (cutoff:3.500A) Processing helix chain 'k' and resid 268 through 277 Processing helix chain 'k' and resid 296 through 310 removed outlier: 3.856A pdb=" N ALA k 300 " --> pdb=" O ASP k 296 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N ALA k 303 " --> pdb=" O ALA k 299 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N GLU k 304 " --> pdb=" O ALA k 300 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N GLN k 310 " --> pdb=" O GLY k 306 " (cutoff:3.500A) Processing helix chain 'k' and resid 332 through 350 removed outlier: 3.679A pdb=" N ILE k 336 " --> pdb=" O ASP k 332 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N LEU k 337 " --> pdb=" O ASP k 333 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ASP k 344 " --> pdb=" O ARG k 340 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N SER k 345 " --> pdb=" O GLN k 341 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N ARG k 348 " --> pdb=" O ASP k 344 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N THR k 349 " --> pdb=" O SER k 345 " (cutoff:3.500A) Processing helix chain 'l' and resid 172 through 177 removed outlier: 3.578A pdb=" N LEU l 176 " --> pdb=" O GLU l 172 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N LEU l 177 " --> pdb=" O LEU l 173 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 172 through 177' Processing helix chain 'l' and resid 200 through 214 removed outlier: 3.600A pdb=" N LEU l 205 " --> pdb=" O GLU l 201 " (cutoff:3.500A) removed outlier: 4.145A pdb=" N VAL l 210 " --> pdb=" O TRP l 206 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEU l 211 " --> pdb=" O ALA l 207 " (cutoff:3.500A) Processing helix chain 'l' and resid 235 through 240 Processing helix chain 'l' and resid 268 through 279 removed outlier: 3.539A pdb=" N VAL l 274 " --> pdb=" O LYS l 270 " (cutoff:3.500A) Processing helix chain 'l' and resid 297 through 310 removed outlier: 3.831A pdb=" N ALA l 303 " --> pdb=" O ALA l 299 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N GLY l 306 " --> pdb=" O GLN l 302 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N GLN l 310 " --> pdb=" O GLY l 306 " (cutoff:3.500A) Processing helix chain 'l' and resid 332 through 348 removed outlier: 3.588A pdb=" N SER l 345 " --> pdb=" O GLN l 341 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ARG l 348 " --> pdb=" O ASP l 344 " (cutoff:3.500A) Processing helix chain 'm' and resid 172 through 177 removed outlier: 3.604A pdb=" N LEU m 176 " --> pdb=" O GLU m 172 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N LEU m 177 " --> pdb=" O LEU m 173 " (cutoff:3.500A) No H-bonds generated for 'chain 'm' and resid 172 through 177' Processing helix chain 'm' and resid 200 through 214 removed outlier: 4.004A pdb=" N VAL m 210 " --> pdb=" O TRP m 206 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N LEU m 211 " --> pdb=" O ALA m 207 " (cutoff:3.500A) Processing helix chain 'm' and resid 235 through 240 removed outlier: 3.693A pdb=" N TYR m 239 " --> pdb=" O TRP m 235 " (cutoff:3.500A) Processing helix chain 'm' and resid 268 through 279 Processing helix chain 'm' and resid 297 through 305 removed outlier: 3.951A pdb=" N ALA m 303 " --> pdb=" O ALA m 299 " (cutoff:3.500A) Processing helix chain 'm' and resid 334 through 348 removed outlier: 3.839A pdb=" N ARG m 340 " --> pdb=" O ILE m 336 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N PHE m 342 " --> pdb=" O ARG m 338 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N ARG m 348 " --> pdb=" O ASP m 344 " (cutoff:3.500A) Processing helix chain 'n' and resid 172 through 177 removed outlier: 3.508A pdb=" N LEU n 177 " --> pdb=" O LEU n 173 " (cutoff:3.500A) Processing helix chain 'n' and resid 200 through 214 removed outlier: 3.611A pdb=" N LEU n 205 " --> pdb=" O GLU n 201 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N TRP n 206 " --> pdb=" O ARG n 202 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ALA n 207 " --> pdb=" O ASP n 203 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N VAL n 210 " --> pdb=" O TRP n 206 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LEU n 211 " --> pdb=" O ALA n 207 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLY n 214 " --> pdb=" O VAL n 210 " (cutoff:3.500A) Processing helix chain 'n' and resid 225 through 232 removed outlier: 3.731A pdb=" N ILE n 232 " --> pdb=" O GLU n 228 " (cutoff:3.500A) Processing helix chain 'n' and resid 234 through 238 Processing helix chain 'n' and resid 268 through 281 removed outlier: 3.874A pdb=" N ALA n 281 " --> pdb=" O GLN n 277 " (cutoff:3.500A) Processing helix chain 'n' and resid 296 through 310 removed outlier: 3.835A pdb=" N ALA n 300 " --> pdb=" O ASP n 296 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ALA n 303 " --> pdb=" O ALA n 299 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N GLN n 309 " --> pdb=" O ALA n 305 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N GLN n 310 " --> pdb=" O GLY n 306 " (cutoff:3.500A) Processing helix chain 'n' and resid 333 through 351 removed outlier: 3.718A pdb=" N LEU n 337 " --> pdb=" O ASP n 333 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ALA n 339 " --> pdb=" O GLU n 335 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N GLN n 341 " --> pdb=" O LEU n 337 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N PHE n 342 " --> pdb=" O ARG n 338 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ASP n 344 " --> pdb=" O ARG n 340 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N SER n 345 " --> pdb=" O GLN n 341 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ARG n 348 " --> pdb=" O ASP n 344 " (cutoff:3.500A) removed outlier: 4.324A pdb=" N THR n 349 " --> pdb=" O SER n 345 " (cutoff:3.500A) Processing helix chain 'o' and resid 28 through 40 removed outlier: 3.753A pdb=" N ASN o 33 " --> pdb=" O GLN o 29 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N GLU o 34 " --> pdb=" O GLU o 30 " (cutoff:3.500A) Processing helix chain 'o' and resid 41 through 43 No H-bonds generated for 'chain 'o' and resid 41 through 43' Processing helix chain 'o' and resid 64 through 76 removed outlier: 3.570A pdb=" N ALA o 68 " --> pdb=" O ASP o 64 " (cutoff:3.500A) Processing helix chain 'o' and resid 84 through 89 removed outlier: 3.585A pdb=" N PHE o 89 " --> pdb=" O ALA o 86 " (cutoff:3.500A) Processing helix chain 'o' and resid 98 through 118 removed outlier: 4.100A pdb=" N ARG o 104 " --> pdb=" O ALA o 100 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N TYR o 106 " --> pdb=" O LYS o 102 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N SER o 107 " --> pdb=" O ALA o 103 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ALA o 108 " --> pdb=" O ARG o 104 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N GLN o 111 " --> pdb=" O SER o 107 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLU o 114 " --> pdb=" O GLU o 110 " (cutoff:3.500A) Processing helix chain 'o' and resid 163 through 173 removed outlier: 3.539A pdb=" N ILE o 167 " --> pdb=" O GLN o 163 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N ASN o 173 " --> pdb=" O ARG o 169 " (cutoff:3.500A) Processing helix chain 'p' and resid 28 through 40 removed outlier: 3.675A pdb=" N ASN p 33 " --> pdb=" O GLN p 29 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N GLU p 34 " --> pdb=" O GLU p 30 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N ALA p 37 " --> pdb=" O ASN p 33 " (cutoff:3.500A) Processing helix chain 'p' and resid 41 through 43 No H-bonds generated for 'chain 'p' and resid 41 through 43' Processing helix chain 'p' and resid 65 through 76 removed outlier: 3.621A pdb=" N LYS p 73 " --> pdb=" O VAL p 69 " (cutoff:3.500A) Processing helix chain 'p' and resid 84 through 88 removed outlier: 3.562A pdb=" N MET p 88 " --> pdb=" O ILE p 85 " (cutoff:3.500A) Processing helix chain 'p' and resid 97 through 117 removed outlier: 3.743A pdb=" N LEU p 105 " --> pdb=" O GLU p 101 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N SER p 107 " --> pdb=" O ALA p 103 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N ALA p 108 " --> pdb=" O ARG p 104 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N GLN p 111 " --> pdb=" O SER p 107 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N GLU p 114 " --> pdb=" O GLU p 110 " (cutoff:3.500A) Processing helix chain 'p' and resid 118 through 120 No H-bonds generated for 'chain 'p' and resid 118 through 120' Processing helix chain 'p' and resid 134 through 139 removed outlier: 4.378A pdb=" N GLU p 138 " --> pdb=" O ILE p 134 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N ASN p 139 " --> pdb=" O ASP p 135 " (cutoff:3.500A) No H-bonds generated for 'chain 'p' and resid 134 through 139' Processing helix chain 'p' and resid 163 through 173 removed outlier: 3.572A pdb=" N ILE p 167 " --> pdb=" O GLN p 163 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ARG p 169 " --> pdb=" O SER p 165 " (cutoff:3.500A) removed outlier: 4.528A pdb=" N ASN p 173 " --> pdb=" O ARG p 169 " (cutoff:3.500A) Processing helix chain 'q' and resid 28 through 40 removed outlier: 3.581A pdb=" N ALA q 32 " --> pdb=" O ASP q 28 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N GLU q 34 " --> pdb=" O GLU q 30 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ILE q 36 " --> pdb=" O ALA q 32 " (cutoff:3.500A) removed outlier: 4.264A pdb=" N ALA q 37 " --> pdb=" O ASN q 33 " (cutoff:3.500A) Processing helix chain 'q' and resid 41 through 43 No H-bonds generated for 'chain 'q' and resid 41 through 43' Processing helix chain 'q' and resid 65 through 76 Processing helix chain 'q' and resid 84 through 88 removed outlier: 3.520A pdb=" N MET q 88 " --> pdb=" O ILE q 85 " (cutoff:3.500A) Processing helix chain 'q' and resid 97 through 118 removed outlier: 3.628A pdb=" N SER q 107 " --> pdb=" O ALA q 103 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N ALA q 108 " --> pdb=" O ARG q 104 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N GLN q 111 " --> pdb=" O SER q 107 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLU q 114 " --> pdb=" O GLU q 110 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N GLN q 118 " --> pdb=" O GLU q 114 " (cutoff:3.500A) Processing helix chain 'q' and resid 164 through 173 removed outlier: 4.417A pdb=" N ASN q 173 " --> pdb=" O ARG q 169 " (cutoff:3.500A) Processing helix chain 'r' and resid 31 through 40 removed outlier: 3.694A pdb=" N VAL r 35 " --> pdb=" O GLN r 31 " (cutoff:3.500A) Processing helix chain 'r' and resid 41 through 43 No H-bonds generated for 'chain 'r' and resid 41 through 43' Processing helix chain 'r' and resid 52 through 54 No H-bonds generated for 'chain 'r' and resid 52 through 54' Processing helix chain 'r' and resid 64 through 76 removed outlier: 4.330A pdb=" N TYR r 70 " --> pdb=" O THR r 66 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N TRP r 71 " --> pdb=" O ALA r 67 " (cutoff:3.500A) Processing helix chain 'r' and resid 84 through 88 removed outlier: 3.627A pdb=" N GLN r 87 " --> pdb=" O GLU r 84 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N MET r 88 " --> pdb=" O ILE r 85 " (cutoff:3.500A) No H-bonds generated for 'chain 'r' and resid 84 through 88' Processing helix chain 'r' and resid 97 through 118 removed outlier: 3.553A pdb=" N LYS r 102 " --> pdb=" O PRO r 98 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N ALA r 108 " --> pdb=" O ARG r 104 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N GLN r 115 " --> pdb=" O GLN r 111 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLN r 118 " --> pdb=" O GLU r 114 " (cutoff:3.500A) Processing helix chain 'r' and resid 163 through 173 removed outlier: 4.331A pdb=" N ILE r 167 " --> pdb=" O GLN r 163 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N LYS r 168 " --> pdb=" O ILE r 164 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ARG r 169 " --> pdb=" O SER r 165 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N ASN r 173 " --> pdb=" O ARG r 169 " (cutoff:3.500A) Processing helix chain 's' and resid 28 through 40 removed outlier: 3.538A pdb=" N ASN s 33 " --> pdb=" O GLN s 29 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N GLU s 34 " --> pdb=" O GLU s 30 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ALA s 37 " --> pdb=" O ASN s 33 " (cutoff:3.500A) Processing helix chain 's' and resid 41 through 43 No H-bonds generated for 'chain 's' and resid 41 through 43' Processing helix chain 's' and resid 52 through 54 No H-bonds generated for 'chain 's' and resid 52 through 54' Processing helix chain 's' and resid 64 through 76 Processing helix chain 's' and resid 84 through 88 Processing helix chain 's' and resid 101 through 118 removed outlier: 3.602A pdb=" N GLN s 111 " --> pdb=" O SER s 107 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N GLU s 114 " --> pdb=" O GLU s 110 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N GLN s 115 " --> pdb=" O GLN s 111 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLN s 118 " --> pdb=" O GLU s 114 " (cutoff:3.500A) Processing helix chain 's' and resid 134 through 138 removed outlier: 4.383A pdb=" N GLY s 137 " --> pdb=" O ILE s 134 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N GLU s 138 " --> pdb=" O ASP s 135 " (cutoff:3.500A) No H-bonds generated for 'chain 's' and resid 134 through 138' Processing helix chain 's' and resid 163 through 171 removed outlier: 3.880A pdb=" N ILE s 167 " --> pdb=" O GLN s 163 " (cutoff:3.500A) Processing helix chain 's' and resid 172 through 175 removed outlier: 3.844A pdb=" N PHE s 175 " --> pdb=" O LYS s 172 " (cutoff:3.500A) No H-bonds generated for 'chain 's' and resid 172 through 175' Processing helix chain 't' and resid 28 through 40 removed outlier: 3.551A pdb=" N ASN t 33 " --> pdb=" O GLN t 29 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N GLU t 34 " --> pdb=" O GLU t 30 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ALA t 37 " --> pdb=" O ASN t 33 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N VAL t 38 " --> pdb=" O GLU t 34 " (cutoff:3.500A) Processing helix chain 't' and resid 41 through 43 No H-bonds generated for 'chain 't' and resid 41 through 43' Processing helix chain 't' and resid 64 through 76 Processing helix chain 't' and resid 84 through 88 removed outlier: 3.572A pdb=" N MET t 88 " --> pdb=" O ILE t 85 " (cutoff:3.500A) Processing helix chain 't' and resid 97 through 117 removed outlier: 3.724A pdb=" N ARG t 104 " --> pdb=" O ALA t 100 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N ALA t 108 " --> pdb=" O ARG t 104 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N GLN t 111 " --> pdb=" O SER t 107 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU t 114 " --> pdb=" O GLU t 110 " (cutoff:3.500A) Processing helix chain 't' and resid 118 through 120 No H-bonds generated for 'chain 't' and resid 118 through 120' Processing helix chain 't' and resid 163 through 173 removed outlier: 3.755A pdb=" N ILE t 167 " --> pdb=" O GLN t 163 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N ASN t 173 " --> pdb=" O ARG t 169 " (cutoff:3.500A) Processing helix chain 'u' and resid 28 through 40 removed outlier: 3.674A pdb=" N ASN u 33 " --> pdb=" O GLN u 29 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N GLU u 34 " --> pdb=" O GLU u 30 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N VAL u 35 " --> pdb=" O GLN u 31 " (cutoff:3.500A) Processing helix chain 'u' and resid 41 through 43 No H-bonds generated for 'chain 'u' and resid 41 through 43' Processing helix chain 'u' and resid 65 through 76 removed outlier: 3.718A pdb=" N TYR u 70 " --> pdb=" O THR u 66 " (cutoff:3.500A) Processing helix chain 'u' and resid 84 through 88 Processing helix chain 'u' and resid 97 through 117 removed outlier: 3.800A pdb=" N ALA u 108 " --> pdb=" O ARG u 104 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N GLN u 111 " --> pdb=" O SER u 107 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N GLU u 114 " --> pdb=" O GLU u 110 " (cutoff:3.500A) Processing helix chain 'u' and resid 118 through 120 No H-bonds generated for 'chain 'u' and resid 118 through 120' Processing helix chain 'u' and resid 163 through 173 removed outlier: 3.762A pdb=" N ILE u 167 " --> pdb=" O GLN u 163 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N LYS u 168 " --> pdb=" O ILE u 164 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N ASN u 173 " --> pdb=" O ARG u 169 " (cutoff:3.500A) Processing helix chain 'v' and resid 28 through 40 removed outlier: 3.540A pdb=" N GLU v 34 " --> pdb=" O GLU v 30 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N ALA v 37 " --> pdb=" O ASN v 33 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL v 38 " --> pdb=" O GLU v 34 " (cutoff:3.500A) Processing helix chain 'v' and resid 41 through 43 No H-bonds generated for 'chain 'v' and resid 41 through 43' Processing helix chain 'v' and resid 52 through 54 No H-bonds generated for 'chain 'v' and resid 52 through 54' Processing helix chain 'v' and resid 64 through 76 removed outlier: 3.573A pdb=" N TYR v 70 " --> pdb=" O THR v 66 " (cutoff:3.500A) Processing helix chain 'v' and resid 84 through 88 Processing helix chain 'v' and resid 97 through 118 removed outlier: 3.535A pdb=" N SER v 107 " --> pdb=" O ALA v 103 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N ALA v 108 " --> pdb=" O ARG v 104 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N GLN v 111 " --> pdb=" O SER v 107 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N GLU v 114 " --> pdb=" O GLU v 110 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N GLN v 118 " --> pdb=" O GLU v 114 " (cutoff:3.500A) Processing helix chain 'v' and resid 163 through 173 removed outlier: 3.998A pdb=" N ILE v 167 " --> pdb=" O GLN v 163 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LYS v 168 " --> pdb=" O ILE v 164 " (cutoff:3.500A) removed outlier: 4.458A pdb=" N ASN v 173 " --> pdb=" O ARG v 169 " (cutoff:3.500A) Processing helix chain 'w' and resid 28 through 40 removed outlier: 3.578A pdb=" N ASN w 33 " --> pdb=" O GLN w 29 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N GLU w 34 " --> pdb=" O GLU w 30 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N VAL w 35 " --> pdb=" O GLN w 31 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ALA w 37 " --> pdb=" O ASN w 33 " (cutoff:3.500A) Processing helix chain 'w' and resid 41 through 43 No H-bonds generated for 'chain 'w' and resid 41 through 43' Processing helix chain 'w' and resid 64 through 76 Processing helix chain 'w' and resid 84 through 88 removed outlier: 3.736A pdb=" N MET w 88 " --> pdb=" O ILE w 85 " (cutoff:3.500A) Processing helix chain 'w' and resid 98 through 118 removed outlier: 4.161A pdb=" N ARG w 104 " --> pdb=" O ALA w 100 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N ALA w 108 " --> pdb=" O ARG w 104 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN w 111 " --> pdb=" O SER w 107 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N GLU w 114 " --> pdb=" O GLU w 110 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N GLN w 118 " --> pdb=" O GLU w 114 " (cutoff:3.500A) Processing helix chain 'w' and resid 134 through 138 removed outlier: 3.734A pdb=" N GLY w 137 " --> pdb=" O ILE w 134 " (cutoff:3.500A) Processing helix chain 'w' and resid 163 through 173 removed outlier: 3.599A pdb=" N ARG w 169 " --> pdb=" O SER w 165 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N PHE w 170 " --> pdb=" O ASP w 166 " (cutoff:3.500A) removed outlier: 4.334A pdb=" N ASN w 173 " --> pdb=" O ARG w 169 " (cutoff:3.500A) Processing helix chain 'x' and resid 28 through 40 removed outlier: 3.805A pdb=" N GLU x 34 " --> pdb=" O GLU x 30 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ALA x 37 " --> pdb=" O ASN x 33 " (cutoff:3.500A) Processing helix chain 'x' and resid 41 through 43 No H-bonds generated for 'chain 'x' and resid 41 through 43' Processing helix chain 'x' and resid 52 through 54 No H-bonds generated for 'chain 'x' and resid 52 through 54' Processing helix chain 'x' and resid 65 through 76 Processing helix chain 'x' and resid 84 through 88 removed outlier: 3.516A pdb=" N MET x 88 " --> pdb=" O ILE x 85 " (cutoff:3.500A) Processing helix chain 'x' and resid 98 through 118 removed outlier: 3.710A pdb=" N ALA x 103 " --> pdb=" O ARG x 99 " (cutoff:3.500A) removed outlier: 4.501A pdb=" N ARG x 104 " --> pdb=" O ALA x 100 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N GLN x 111 " --> pdb=" O SER x 107 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N GLU x 114 " --> pdb=" O GLU x 110 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N GLN x 118 " --> pdb=" O GLU x 114 " (cutoff:3.500A) Processing helix chain 'x' and resid 163 through 173 removed outlier: 4.003A pdb=" N ILE x 167 " --> pdb=" O GLN x 163 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LYS x 168 " --> pdb=" O ILE x 164 " (cutoff:3.500A) removed outlier: 4.573A pdb=" N ASN x 173 " --> pdb=" O ARG x 169 " (cutoff:3.500A) Processing helix chain 'y' and resid 28 through 40 removed outlier: 3.520A pdb=" N ASN y 33 " --> pdb=" O GLN y 29 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N GLU y 34 " --> pdb=" O GLU y 30 " (cutoff:3.500A) Processing helix chain 'y' and resid 41 through 43 No H-bonds generated for 'chain 'y' and resid 41 through 43' Processing helix chain 'y' and resid 52 through 54 No H-bonds generated for 'chain 'y' and resid 52 through 54' Processing helix chain 'y' and resid 64 through 76 removed outlier: 3.633A pdb=" N LYS y 73 " --> pdb=" O VAL y 69 " (cutoff:3.500A) Processing helix chain 'y' and resid 84 through 88 Processing helix chain 'y' and resid 98 through 114 removed outlier: 3.564A pdb=" N LYS y 102 " --> pdb=" O PRO y 98 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ALA y 103 " --> pdb=" O ARG y 99 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N ARG y 104 " --> pdb=" O ALA y 100 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N ALA y 108 " --> pdb=" O ARG y 104 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N GLN y 111 " --> pdb=" O SER y 107 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N GLU y 114 " --> pdb=" O GLU y 110 " (cutoff:3.500A) Processing helix chain 'y' and resid 134 through 138 Processing helix chain 'y' and resid 163 through 173 removed outlier: 3.680A pdb=" N ILE y 167 " --> pdb=" O GLN y 163 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N ARG y 169 " --> pdb=" O SER y 165 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N ASN y 173 " --> pdb=" O ARG y 169 " (cutoff:3.500A) Processing helix chain 'z' and resid 28 through 40 removed outlier: 3.798A pdb=" N GLU z 34 " --> pdb=" O GLU z 30 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N VAL z 35 " --> pdb=" O GLN z 31 " (cutoff:3.500A) Processing helix chain 'z' and resid 41 through 43 No H-bonds generated for 'chain 'z' and resid 41 through 43' Processing helix chain 'z' and resid 52 through 54 No H-bonds generated for 'chain 'z' and resid 52 through 54' Processing helix chain 'z' and resid 64 through 76 removed outlier: 3.553A pdb=" N TYR z 70 " --> pdb=" O THR z 66 " (cutoff:3.500A) Processing helix chain 'z' and resid 84 through 88 removed outlier: 3.550A pdb=" N MET z 88 " --> pdb=" O ILE z 85 " (cutoff:3.500A) Processing helix chain 'z' and resid 98 through 118 removed outlier: 3.791A pdb=" N ALA z 103 " --> pdb=" O ARG z 99 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N ARG z 104 " --> pdb=" O ALA z 100 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALA z 108 " --> pdb=" O ARG z 104 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ILE z 109 " --> pdb=" O LEU z 105 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N GLN z 111 " --> pdb=" O SER z 107 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N GLU z 114 " --> pdb=" O GLU z 110 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N GLN z 118 " --> pdb=" O GLU z 114 " (cutoff:3.500A) Processing helix chain 'z' and resid 165 through 173 removed outlier: 4.386A pdb=" N ASN z 173 " --> pdb=" O ARG z 169 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 28 through 40 removed outlier: 3.724A pdb=" N GLUAJ 34 " --> pdb=" O GLUAJ 30 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ALAAJ 37 " --> pdb=" O ASNAJ 33 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 41 through 43 No H-bonds generated for 'chain 'AJ' and resid 41 through 43' Processing helix chain 'AJ' and resid 51 through 55 removed outlier: 3.791A pdb=" N LEUAJ 54 " --> pdb=" O SERAJ 51 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N GLYAJ 55 " --> pdb=" O GLYAJ 52 " (cutoff:3.500A) No H-bonds generated for 'chain 'AJ' and resid 51 through 55' Processing helix chain 'AJ' and resid 64 through 75 removed outlier: 3.613A pdb=" N ALAAJ 68 " --> pdb=" O ASPAJ 64 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N TYRAJ 75 " --> pdb=" O TRPAJ 71 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 84 through 88 Processing helix chain 'AJ' and resid 97 through 110 removed outlier: 3.562A pdb=" N LEUAJ 105 " --> pdb=" O GLUAJ 101 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N TYRAJ 106 " --> pdb=" O LYSAJ 102 " (cutoff:3.500A) removed outlier: 4.263A pdb=" N ALAAJ 108 " --> pdb=" O ARGAJ 104 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ILEAJ 109 " --> pdb=" O LEUAJ 105 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 112 through 118 removed outlier: 3.657A pdb=" N GLNAJ 118 " --> pdb=" O GLUAJ 114 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 163 through 173 removed outlier: 3.756A pdb=" N ILEAJ 167 " --> pdb=" O GLNAJ 163 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N ASNAJ 173 " --> pdb=" O ARGAJ 169 " (cutoff:3.500A) Processing helix chain 'AK' and resid 28 through 40 removed outlier: 3.526A pdb=" N ASNAK 33 " --> pdb=" O GLNAK 29 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N GLUAK 34 " --> pdb=" O GLUAK 30 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ALAAK 37 " --> pdb=" O ASNAK 33 " (cutoff:3.500A) Processing helix chain 'AK' and resid 41 through 43 No H-bonds generated for 'chain 'AK' and resid 41 through 43' Processing helix chain 'AK' and resid 64 through 76 removed outlier: 3.660A pdb=" N TYRAK 70 " --> pdb=" O THRAK 66 " (cutoff:3.500A) Processing helix chain 'AK' and resid 84 through 88 removed outlier: 3.631A pdb=" N METAK 88 " --> pdb=" O ILEAK 85 " (cutoff:3.500A) Processing helix chain 'AK' and resid 98 through 118 removed outlier: 4.051A pdb=" N ARGAK 104 " --> pdb=" O ALAAK 100 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N SERAK 107 " --> pdb=" O ALAAK 103 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ALAAK 108 " --> pdb=" O ARGAK 104 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N GLUAK 114 " --> pdb=" O GLUAK 110 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N GLNAK 115 " --> pdb=" O GLNAK 111 " (cutoff:3.500A) Processing helix chain 'AK' and resid 163 through 171 removed outlier: 3.800A pdb=" N ILEAK 167 " --> pdb=" O GLNAK 163 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LYSAK 168 " --> pdb=" O ILEAK 164 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ARGAK 169 " --> pdb=" O SERAK 165 " (cutoff:3.500A) Processing helix chain 'AK' and resid 172 through 175 removed outlier: 4.037A pdb=" N PHEAK 175 " --> pdb=" O LYSAK 172 " (cutoff:3.500A) No H-bonds generated for 'chain 'AK' and resid 172 through 175' Processing helix chain 'AK' and resid 179 through 181 No H-bonds generated for 'chain 'AK' and resid 179 through 181' Processing helix chain 'A' and resid 61 through 65 removed outlier: 3.537A pdb=" N ALA A 64 " --> pdb=" O LYS A 61 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ARG A 65 " --> pdb=" O MET A 62 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 61 through 65' Processing helix chain 'A' and resid 76 through 88 removed outlier: 3.556A pdb=" N LEU A 80 " --> pdb=" O ASP A 76 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N GLU A 82 " --> pdb=" O ASN A 78 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N LYS A 83 " --> pdb=" O ALA A 79 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N LEU A 86 " --> pdb=" O GLU A 82 " (cutoff:3.500A) Processing helix chain 'A' and resid 105 through 107 No H-bonds generated for 'chain 'A' and resid 105 through 107' Processing helix chain 'A' and resid 118 through 130 removed outlier: 3.626A pdb=" N PHE A 122 " --> pdb=" O SER A 118 " (cutoff:3.500A) Processing helix chain 'A' and resid 152 through 165 removed outlier: 3.553A pdb=" N ASP A 157 " --> pdb=" O PRO A 153 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N MET A 158 " --> pdb=" O VAL A 154 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N ASN A 161 " --> pdb=" O ASP A 157 " (cutoff:3.500A) Processing helix chain 'A' and resid 166 through 170 Processing helix chain 'A' and resid 206 through 215 removed outlier: 3.512A pdb=" N ALA A 210 " --> pdb=" O GLY A 206 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ILE A 211 " --> pdb=" O ILE A 207 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N GLU A 212 " --> pdb=" O ALA A 208 " (cutoff:3.500A) Processing helix chain 'A' and resid 283 through 295 removed outlier: 3.973A pdb=" N HIS A 288 " --> pdb=" O ALA A 284 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N LEU A 293 " --> pdb=" O PHE A 289 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N LYS A 295 " --> pdb=" O GLU A 291 " (cutoff:3.500A) Processing helix chain 'A' and resid 440 through 444 Processing helix chain 'A' and resid 486 through 490 removed outlier: 3.518A pdb=" N LYS A 489 " --> pdb=" O PHE A 486 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU A 490 " --> pdb=" O LEU A 487 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 486 through 490' Processing helix chain 'A' and resid 493 through 497 removed outlier: 3.555A pdb=" N PHE A 497 " --> pdb=" O GLY A 494 " (cutoff:3.500A) Processing helix chain 'A' and resid 525 through 538 removed outlier: 3.581A pdb=" N VAL A 530 " --> pdb=" O ALA A 526 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N ASN A 531 " --> pdb=" O SER A 527 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ASN A 532 " --> pdb=" O GLU A 528 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LYS A 535 " --> pdb=" O ASN A 531 " (cutoff:3.500A) Processing helix chain 'A' and resid 546 through 549 removed outlier: 3.972A pdb=" N TRP A 549 " --> pdb=" O LEU A 546 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 546 through 549' Processing helix chain 'A' and resid 550 through 555 removed outlier: 4.062A pdb=" N LEU A 554 " --> pdb=" O VAL A 550 " (cutoff:3.500A) Processing helix chain 'B' and resid 43 through 49 Processing helix chain 'B' and resid 61 through 65 Processing helix chain 'B' and resid 76 through 89 removed outlier: 3.841A pdb=" N LEU B 80 " --> pdb=" O ASP B 76 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N GLU B 82 " --> pdb=" O ASN B 78 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N LEU B 86 " --> pdb=" O GLU B 82 " (cutoff:3.500A) Processing helix chain 'B' and resid 105 through 107 No H-bonds generated for 'chain 'B' and resid 105 through 107' Processing helix chain 'B' and resid 118 through 130 removed outlier: 3.848A pdb=" N ASN B 124 " --> pdb=" O ASN B 120 " (cutoff:3.500A) Processing helix chain 'B' and resid 152 through 167 removed outlier: 3.530A pdb=" N ASP B 157 " --> pdb=" O PRO B 153 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N MET B 158 " --> pdb=" O VAL B 154 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N ASN B 161 " --> pdb=" O ASP B 157 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N MET B 165 " --> pdb=" O ASN B 161 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ASP B 167 " --> pdb=" O ALA B 163 " (cutoff:3.500A) Processing helix chain 'B' and resid 206 through 215 removed outlier: 3.512A pdb=" N ALA B 210 " --> pdb=" O GLY B 206 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ILE B 211 " --> pdb=" O ILE B 207 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N GLU B 212 " --> pdb=" O ALA B 208 " (cutoff:3.500A) Processing helix chain 'B' and resid 283 through 298 removed outlier: 3.973A pdb=" N HIS B 288 " --> pdb=" O ALA B 284 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N LEU B 293 " --> pdb=" O PHE B 289 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N LYS B 295 " --> pdb=" O GLU B 291 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N ALA B 296 " --> pdb=" O MET B 292 " (cutoff:3.500A) Processing helix chain 'B' and resid 440 through 444 Processing helix chain 'B' and resid 486 through 490 removed outlier: 3.520A pdb=" N LYS B 489 " --> pdb=" O PHE B 486 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N LEU B 490 " --> pdb=" O LEU B 487 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 486 through 490' Processing helix chain 'B' and resid 493 through 497 removed outlier: 3.556A pdb=" N PHE B 497 " --> pdb=" O GLY B 494 " (cutoff:3.500A) Processing helix chain 'B' and resid 525 through 538 removed outlier: 3.582A pdb=" N VAL B 530 " --> pdb=" O ALA B 526 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N ASN B 531 " --> pdb=" O SER B 527 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ASN B 532 " --> pdb=" O GLU B 528 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LYS B 535 " --> pdb=" O ASN B 531 " (cutoff:3.500A) Processing helix chain 'B' and resid 546 through 549 removed outlier: 3.971A pdb=" N TRP B 549 " --> pdb=" O LEU B 546 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 546 through 549' Processing helix chain 'B' and resid 550 through 555 removed outlier: 4.061A pdb=" N LEU B 554 " --> pdb=" O VAL B 550 " (cutoff:3.500A) Processing helix chain 'C' and resid 43 through 49 removed outlier: 3.593A pdb=" N ASP C 47 " --> pdb=" O ARG C 43 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N ALA C 48 " --> pdb=" O THR C 44 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N MET C 49 " --> pdb=" O PHE C 45 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 43 through 49' Processing helix chain 'C' and resid 76 through 89 removed outlier: 3.801A pdb=" N GLU C 82 " --> pdb=" O ASN C 78 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N LEU C 86 " --> pdb=" O GLU C 82 " (cutoff:3.500A) Processing helix chain 'C' and resid 105 through 107 No H-bonds generated for 'chain 'C' and resid 105 through 107' Processing helix chain 'C' and resid 118 through 130 removed outlier: 3.677A pdb=" N PHE C 122 " --> pdb=" O SER C 118 " (cutoff:3.500A) Processing helix chain 'C' and resid 152 through 168 removed outlier: 3.749A pdb=" N ASP C 157 " --> pdb=" O PRO C 153 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N MET C 158 " --> pdb=" O VAL C 154 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ASN C 161 " --> pdb=" O ASP C 157 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N MET C 166 " --> pdb=" O ALA C 162 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASP C 167 " --> pdb=" O ALA C 163 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N LYS C 168 " --> pdb=" O THR C 164 " (cutoff:3.500A) Processing helix chain 'C' and resid 206 through 215 removed outlier: 3.513A pdb=" N ALA C 210 " --> pdb=" O GLY C 206 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ILE C 211 " --> pdb=" O ILE C 207 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N GLU C 212 " --> pdb=" O ALA C 208 " (cutoff:3.500A) Processing helix chain 'C' and resid 283 through 298 removed outlier: 3.974A pdb=" N HIS C 288 " --> pdb=" O ALA C 284 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N LEU C 293 " --> pdb=" O PHE C 289 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N LYS C 295 " --> pdb=" O GLU C 291 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N ALA C 296 " --> pdb=" O MET C 292 " (cutoff:3.500A) Processing helix chain 'C' and resid 440 through 444 Processing helix chain 'C' and resid 486 through 490 removed outlier: 3.518A pdb=" N LYS C 489 " --> pdb=" O PHE C 486 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N LEU C 490 " --> pdb=" O LEU C 487 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 486 through 490' Processing helix chain 'C' and resid 493 through 497 removed outlier: 3.556A pdb=" N PHE C 497 " --> pdb=" O GLY C 494 " (cutoff:3.500A) Processing helix chain 'C' and resid 525 through 538 removed outlier: 3.580A pdb=" N VAL C 530 " --> pdb=" O ALA C 526 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N ASN C 531 " --> pdb=" O SER C 527 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ASN C 532 " --> pdb=" O GLU C 528 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LYS C 535 " --> pdb=" O ASN C 531 " (cutoff:3.500A) Processing helix chain 'C' and resid 546 through 549 removed outlier: 3.973A pdb=" N TRP C 549 " --> pdb=" O LEU C 546 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 546 through 549' Processing helix chain 'C' and resid 550 through 555 removed outlier: 4.061A pdb=" N LEU C 554 " --> pdb=" O VAL C 550 " (cutoff:3.500A) Processing helix chain 'D' and resid 61 through 65 removed outlier: 3.609A pdb=" N ALA D 64 " --> pdb=" O LYS D 61 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N ARG D 65 " --> pdb=" O MET D 62 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 61 through 65' Processing helix chain 'D' and resid 76 through 88 removed outlier: 3.818A pdb=" N GLU D 82 " --> pdb=" O ASN D 78 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N LYS D 83 " --> pdb=" O ALA D 79 " (cutoff:3.500A) Processing helix chain 'D' and resid 105 through 107 No H-bonds generated for 'chain 'D' and resid 105 through 107' Processing helix chain 'D' and resid 118 through 130 removed outlier: 3.508A pdb=" N ASN D 124 " --> pdb=" O ASN D 120 " (cutoff:3.500A) Processing helix chain 'D' and resid 152 through 164 removed outlier: 3.645A pdb=" N MET D 158 " --> pdb=" O VAL D 154 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ASN D 161 " --> pdb=" O ASP D 157 " (cutoff:3.500A) Processing helix chain 'D' and resid 206 through 215 removed outlier: 3.511A pdb=" N ALA D 210 " --> pdb=" O GLY D 206 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ILE D 211 " --> pdb=" O ILE D 207 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N GLU D 212 " --> pdb=" O ALA D 208 " (cutoff:3.500A) Processing helix chain 'D' and resid 283 through 298 removed outlier: 3.972A pdb=" N HIS D 288 " --> pdb=" O ALA D 284 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N LEU D 293 " --> pdb=" O PHE D 289 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N LYS D 295 " --> pdb=" O GLU D 291 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N ALA D 296 " --> pdb=" O MET D 292 " (cutoff:3.500A) Processing helix chain 'D' and resid 440 through 444 Processing helix chain 'D' and resid 486 through 490 removed outlier: 3.519A pdb=" N LYS D 489 " --> pdb=" O PHE D 486 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LEU D 490 " --> pdb=" O LEU D 487 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 486 through 490' Processing helix chain 'D' and resid 493 through 497 removed outlier: 3.554A pdb=" N PHE D 497 " --> pdb=" O GLY D 494 " (cutoff:3.500A) Processing helix chain 'D' and resid 525 through 538 removed outlier: 3.580A pdb=" N VAL D 530 " --> pdb=" O ALA D 526 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N ASN D 531 " --> pdb=" O SER D 527 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N ASN D 532 " --> pdb=" O GLU D 528 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N LYS D 535 " --> pdb=" O ASN D 531 " (cutoff:3.500A) Processing helix chain 'D' and resid 546 through 549 removed outlier: 3.972A pdb=" N TRP D 549 " --> pdb=" O LEU D 546 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 546 through 549' Processing helix chain 'D' and resid 550 through 555 removed outlier: 4.061A pdb=" N LEU D 554 " --> pdb=" O VAL D 550 " (cutoff:3.500A) Processing helix chain 'F' and resid 76 through 89 removed outlier: 3.642A pdb=" N GLU F 82 " --> pdb=" O ASN F 78 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N LEU F 86 " --> pdb=" O GLU F 82 " (cutoff:3.500A) Processing helix chain 'F' and resid 105 through 107 No H-bonds generated for 'chain 'F' and resid 105 through 107' Processing helix chain 'F' and resid 118 through 130 Processing helix chain 'F' and resid 152 through 168 removed outlier: 3.605A pdb=" N MET F 158 " --> pdb=" O VAL F 154 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ASN F 161 " --> pdb=" O ASP F 157 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N MET F 166 " --> pdb=" O ALA F 162 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N LYS F 168 " --> pdb=" O THR F 164 " (cutoff:3.500A) Processing helix chain 'F' and resid 206 through 215 removed outlier: 3.512A pdb=" N ALA F 210 " --> pdb=" O GLY F 206 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ILE F 211 " --> pdb=" O ILE F 207 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N GLU F 212 " --> pdb=" O ALA F 208 " (cutoff:3.500A) Processing helix chain 'F' and resid 283 through 295 removed outlier: 3.973A pdb=" N HIS F 288 " --> pdb=" O ALA F 284 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N LEU F 293 " --> pdb=" O PHE F 289 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N LYS F 295 " --> pdb=" O GLU F 291 " (cutoff:3.500A) Processing helix chain 'F' and resid 440 through 444 Processing helix chain 'F' and resid 486 through 490 removed outlier: 3.518A pdb=" N LYS F 489 " --> pdb=" O PHE F 486 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU F 490 " --> pdb=" O LEU F 487 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 486 through 490' Processing helix chain 'F' and resid 493 through 497 removed outlier: 3.554A pdb=" N PHE F 497 " --> pdb=" O GLY F 494 " (cutoff:3.500A) Processing helix chain 'F' and resid 525 through 538 removed outlier: 3.582A pdb=" N VAL F 530 " --> pdb=" O ALA F 526 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N ASN F 531 " --> pdb=" O SER F 527 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N ASN F 532 " --> pdb=" O GLU F 528 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LYS F 535 " --> pdb=" O ASN F 531 " (cutoff:3.500A) Processing helix chain 'F' and resid 546 through 549 removed outlier: 3.973A pdb=" N TRP F 549 " --> pdb=" O LEU F 546 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 546 through 549' Processing helix chain 'F' and resid 550 through 555 removed outlier: 4.062A pdb=" N LEU F 554 " --> pdb=" O VAL F 550 " (cutoff:3.500A) Processing helix chain 'G' and resid 61 through 65 removed outlier: 3.664A pdb=" N ALA G 64 " --> pdb=" O LYS G 61 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N ARG G 65 " --> pdb=" O MET G 62 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 61 through 65' Processing helix chain 'G' and resid 76 through 88 removed outlier: 3.834A pdb=" N LEU G 80 " --> pdb=" O ASP G 76 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N GLU G 82 " --> pdb=" O ASN G 78 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N LEU G 86 " --> pdb=" O GLU G 82 " (cutoff:3.500A) Processing helix chain 'G' and resid 103 through 107 removed outlier: 3.625A pdb=" N MET G 107 " --> pdb=" O ALA G 104 " (cutoff:3.500A) Processing helix chain 'G' and resid 119 through 129 removed outlier: 4.231A pdb=" N PHE G 125 " --> pdb=" O GLU G 121 " (cutoff:3.500A) Processing helix chain 'G' and resid 152 through 168 removed outlier: 3.699A pdb=" N ASN G 161 " --> pdb=" O ASP G 157 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N MET G 166 " --> pdb=" O ALA G 162 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ASP G 167 " --> pdb=" O ALA G 163 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N LYS G 168 " --> pdb=" O THR G 164 " (cutoff:3.500A) Processing helix chain 'G' and resid 206 through 215 removed outlier: 3.513A pdb=" N ALA G 210 " --> pdb=" O GLY G 206 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ILE G 211 " --> pdb=" O ILE G 207 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N GLU G 212 " --> pdb=" O ALA G 208 " (cutoff:3.500A) Processing helix chain 'G' and resid 283 through 295 removed outlier: 3.974A pdb=" N HIS G 288 " --> pdb=" O ALA G 284 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N LEU G 293 " --> pdb=" O PHE G 289 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N LYS G 295 " --> pdb=" O GLU G 291 " (cutoff:3.500A) Processing helix chain 'G' and resid 440 through 444 Processing helix chain 'G' and resid 486 through 490 removed outlier: 3.519A pdb=" N LYS G 489 " --> pdb=" O PHE G 486 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LEU G 490 " --> pdb=" O LEU G 487 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 486 through 490' Processing helix chain 'G' and resid 493 through 497 removed outlier: 3.555A pdb=" N PHE G 497 " --> pdb=" O GLY G 494 " (cutoff:3.500A) Processing helix chain 'G' and resid 525 through 538 removed outlier: 3.581A pdb=" N VAL G 530 " --> pdb=" O ALA G 526 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N ASN G 531 " --> pdb=" O SER G 527 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ASN G 532 " --> pdb=" O GLU G 528 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LYS G 535 " --> pdb=" O ASN G 531 " (cutoff:3.500A) Processing helix chain 'G' and resid 546 through 549 removed outlier: 3.973A pdb=" N TRP G 549 " --> pdb=" O LEU G 546 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 546 through 549' Processing helix chain 'G' and resid 550 through 555 removed outlier: 4.062A pdb=" N LEU G 554 " --> pdb=" O VAL G 550 " (cutoff:3.500A) Processing helix chain 'H' and resid 47 through 51 removed outlier: 4.104A pdb=" N LEU H 51 " --> pdb=" O ALA H 48 " (cutoff:3.500A) Processing helix chain 'H' and resid 61 through 65 removed outlier: 3.687A pdb=" N ARG H 65 " --> pdb=" O MET H 62 " (cutoff:3.500A) Processing helix chain 'H' and resid 76 through 88 removed outlier: 3.822A pdb=" N GLU H 82 " --> pdb=" O ASN H 78 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N LYS H 83 " --> pdb=" O ALA H 79 " (cutoff:3.500A) Processing helix chain 'H' and resid 105 through 107 No H-bonds generated for 'chain 'H' and resid 105 through 107' Processing helix chain 'H' and resid 118 through 130 removed outlier: 3.612A pdb=" N PHE H 122 " --> pdb=" O SER H 118 " (cutoff:3.500A) Processing helix chain 'H' and resid 152 through 168 removed outlier: 3.992A pdb=" N MET H 158 " --> pdb=" O VAL H 154 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N ASN H 161 " --> pdb=" O ASP H 157 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N MET H 165 " --> pdb=" O ASN H 161 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N MET H 166 " --> pdb=" O ALA H 162 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N ASP H 167 " --> pdb=" O ALA H 163 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N LYS H 168 " --> pdb=" O THR H 164 " (cutoff:3.500A) Processing helix chain 'H' and resid 206 through 215 removed outlier: 3.512A pdb=" N ALA H 210 " --> pdb=" O GLY H 206 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ILE H 211 " --> pdb=" O ILE H 207 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N GLU H 212 " --> pdb=" O ALA H 208 " (cutoff:3.500A) Processing helix chain 'H' and resid 283 through 295 removed outlier: 3.973A pdb=" N HIS H 288 " --> pdb=" O ALA H 284 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N LEU H 293 " --> pdb=" O PHE H 289 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N LYS H 295 " --> pdb=" O GLU H 291 " (cutoff:3.500A) Processing helix chain 'H' and resid 440 through 444 Processing helix chain 'H' and resid 486 through 490 removed outlier: 3.521A pdb=" N LYS H 489 " --> pdb=" O PHE H 486 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LEU H 490 " --> pdb=" O LEU H 487 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 486 through 490' Processing helix chain 'H' and resid 493 through 497 removed outlier: 3.555A pdb=" N PHE H 497 " --> pdb=" O GLY H 494 " (cutoff:3.500A) Processing helix chain 'H' and resid 525 through 538 removed outlier: 3.582A pdb=" N VAL H 530 " --> pdb=" O ALA H 526 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N ASN H 531 " --> pdb=" O SER H 527 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ASN H 532 " --> pdb=" O GLU H 528 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LYS H 535 " --> pdb=" O ASN H 531 " (cutoff:3.500A) Processing helix chain 'H' and resid 546 through 549 removed outlier: 3.972A pdb=" N TRP H 549 " --> pdb=" O LEU H 546 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 546 through 549' Processing helix chain 'H' and resid 550 through 555 removed outlier: 4.061A pdb=" N LEU H 554 " --> pdb=" O VAL H 550 " (cutoff:3.500A) Processing helix chain 'I' and resid 61 through 65 removed outlier: 3.852A pdb=" N ARG I 65 " --> pdb=" O MET I 62 " (cutoff:3.500A) Processing helix chain 'I' and resid 76 through 88 removed outlier: 4.058A pdb=" N GLU I 82 " --> pdb=" O ASN I 78 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N LYS I 83 " --> pdb=" O ALA I 79 " (cutoff:3.500A) Processing helix chain 'I' and resid 105 through 107 No H-bonds generated for 'chain 'I' and resid 105 through 107' Processing helix chain 'I' and resid 118 through 130 removed outlier: 3.615A pdb=" N ASN I 124 " --> pdb=" O ASN I 120 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N PHE I 125 " --> pdb=" O GLU I 121 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N LEU I 126 " --> pdb=" O PHE I 122 " (cutoff:3.500A) Processing helix chain 'I' and resid 152 through 165 removed outlier: 3.600A pdb=" N MET I 158 " --> pdb=" O VAL I 154 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N ASN I 161 " --> pdb=" O ASP I 157 " (cutoff:3.500A) Processing helix chain 'I' and resid 206 through 215 removed outlier: 3.512A pdb=" N ALA I 210 " --> pdb=" O GLY I 206 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ILE I 211 " --> pdb=" O ILE I 207 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N GLU I 212 " --> pdb=" O ALA I 208 " (cutoff:3.500A) Processing helix chain 'I' and resid 283 through 298 removed outlier: 3.974A pdb=" N HIS I 288 " --> pdb=" O ALA I 284 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N LEU I 293 " --> pdb=" O PHE I 289 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N LYS I 295 " --> pdb=" O GLU I 291 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N ALA I 296 " --> pdb=" O MET I 292 " (cutoff:3.500A) Processing helix chain 'I' and resid 440 through 444 Processing helix chain 'I' and resid 486 through 490 removed outlier: 3.519A pdb=" N LYS I 489 " --> pdb=" O PHE I 486 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU I 490 " --> pdb=" O LEU I 487 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 486 through 490' Processing helix chain 'I' and resid 493 through 497 removed outlier: 3.556A pdb=" N PHE I 497 " --> pdb=" O GLY I 494 " (cutoff:3.500A) Processing helix chain 'I' and resid 525 through 538 removed outlier: 3.581A pdb=" N VAL I 530 " --> pdb=" O ALA I 526 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N ASN I 531 " --> pdb=" O SER I 527 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ASN I 532 " --> pdb=" O GLU I 528 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LYS I 535 " --> pdb=" O ASN I 531 " (cutoff:3.500A) Processing helix chain 'I' and resid 546 through 549 removed outlier: 3.972A pdb=" N TRP I 549 " --> pdb=" O LEU I 546 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 546 through 549' Processing helix chain 'I' and resid 550 through 555 removed outlier: 4.060A pdb=" N LEU I 554 " --> pdb=" O VAL I 550 " (cutoff:3.500A) Processing helix chain 'J' and resid 43 through 49 removed outlier: 3.681A pdb=" N ALA J 48 " --> pdb=" O THR J 44 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N MET J 49 " --> pdb=" O PHE J 45 " (cutoff:3.500A) Processing helix chain 'J' and resid 76 through 88 removed outlier: 3.623A pdb=" N LEU J 80 " --> pdb=" O ASP J 76 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N GLU J 82 " --> pdb=" O ASN J 78 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N LEU J 86 " --> pdb=" O GLU J 82 " (cutoff:3.500A) Processing helix chain 'J' and resid 105 through 107 No H-bonds generated for 'chain 'J' and resid 105 through 107' Processing helix chain 'J' and resid 118 through 130 removed outlier: 3.544A pdb=" N LYS J 127 " --> pdb=" O ASN J 123 " (cutoff:3.500A) Processing helix chain 'J' and resid 155 through 168 removed outlier: 4.013A pdb=" N ASN J 161 " --> pdb=" O ASP J 157 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ASP J 167 " --> pdb=" O ALA J 163 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N LYS J 168 " --> pdb=" O THR J 164 " (cutoff:3.500A) Processing helix chain 'J' and resid 206 through 215 removed outlier: 3.511A pdb=" N ALA J 210 " --> pdb=" O GLY J 206 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ILE J 211 " --> pdb=" O ILE J 207 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N GLU J 212 " --> pdb=" O ALA J 208 " (cutoff:3.500A) Processing helix chain 'J' and resid 283 through 298 removed outlier: 3.974A pdb=" N HIS J 288 " --> pdb=" O ALA J 284 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N LEU J 293 " --> pdb=" O PHE J 289 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N LYS J 295 " --> pdb=" O GLU J 291 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N ALA J 296 " --> pdb=" O MET J 292 " (cutoff:3.500A) Processing helix chain 'J' and resid 440 through 444 Processing helix chain 'J' and resid 486 through 490 removed outlier: 3.518A pdb=" N LYS J 489 " --> pdb=" O PHE J 486 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU J 490 " --> pdb=" O LEU J 487 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 486 through 490' Processing helix chain 'J' and resid 493 through 497 removed outlier: 3.554A pdb=" N PHE J 497 " --> pdb=" O GLY J 494 " (cutoff:3.500A) Processing helix chain 'J' and resid 525 through 538 removed outlier: 3.582A pdb=" N VAL J 530 " --> pdb=" O ALA J 526 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N ASN J 531 " --> pdb=" O SER J 527 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N ASN J 532 " --> pdb=" O GLU J 528 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LYS J 535 " --> pdb=" O ASN J 531 " (cutoff:3.500A) Processing helix chain 'J' and resid 546 through 549 removed outlier: 3.972A pdb=" N TRP J 549 " --> pdb=" O LEU J 546 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 546 through 549' Processing helix chain 'J' and resid 550 through 555 removed outlier: 4.062A pdb=" N LEU J 554 " --> pdb=" O VAL J 550 " (cutoff:3.500A) Processing helix chain 'K' and resid 76 through 88 removed outlier: 3.711A pdb=" N GLU K 82 " --> pdb=" O ASN K 78 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N LYS K 83 " --> pdb=" O ALA K 79 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N LEU K 86 " --> pdb=" O GLU K 82 " (cutoff:3.500A) Processing helix chain 'K' and resid 103 through 107 removed outlier: 3.561A pdb=" N MET K 107 " --> pdb=" O ALA K 104 " (cutoff:3.500A) Processing helix chain 'K' and resid 118 through 130 removed outlier: 3.781A pdb=" N PHE K 122 " --> pdb=" O SER K 118 " (cutoff:3.500A) Processing helix chain 'K' and resid 152 through 168 removed outlier: 3.544A pdb=" N ASP K 157 " --> pdb=" O PRO K 153 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ASN K 161 " --> pdb=" O ASP K 157 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N MET K 166 " --> pdb=" O ALA K 162 " (cutoff:3.500A) Processing helix chain 'K' and resid 206 through 215 removed outlier: 3.512A pdb=" N ALA K 210 " --> pdb=" O GLY K 206 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ILE K 211 " --> pdb=" O ILE K 207 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N GLU K 212 " --> pdb=" O ALA K 208 " (cutoff:3.500A) Processing helix chain 'K' and resid 283 through 298 removed outlier: 3.974A pdb=" N HIS K 288 " --> pdb=" O ALA K 284 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N LEU K 293 " --> pdb=" O PHE K 289 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N LYS K 295 " --> pdb=" O GLU K 291 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N ALA K 296 " --> pdb=" O MET K 292 " (cutoff:3.500A) Processing helix chain 'K' and resid 440 through 444 Processing helix chain 'K' and resid 486 through 490 removed outlier: 3.519A pdb=" N LYS K 489 " --> pdb=" O PHE K 486 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU K 490 " --> pdb=" O LEU K 487 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 486 through 490' Processing helix chain 'K' and resid 493 through 497 removed outlier: 3.556A pdb=" N PHE K 497 " --> pdb=" O GLY K 494 " (cutoff:3.500A) Processing helix chain 'K' and resid 525 through 538 removed outlier: 3.581A pdb=" N VAL K 530 " --> pdb=" O ALA K 526 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N ASN K 531 " --> pdb=" O SER K 527 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ASN K 532 " --> pdb=" O GLU K 528 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LYS K 535 " --> pdb=" O ASN K 531 " (cutoff:3.500A) Processing helix chain 'K' and resid 546 through 549 removed outlier: 3.974A pdb=" N TRP K 549 " --> pdb=" O LEU K 546 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 546 through 549' Processing helix chain 'K' and resid 550 through 555 removed outlier: 4.061A pdb=" N LEU K 554 " --> pdb=" O VAL K 550 " (cutoff:3.500A) Processing helix chain 'L' and resid 47 through 51 removed outlier: 4.118A pdb=" N LEU L 51 " --> pdb=" O ALA L 48 " (cutoff:3.500A) Processing helix chain 'L' and resid 61 through 65 removed outlier: 3.684A pdb=" N ARG L 65 " --> pdb=" O MET L 62 " (cutoff:3.500A) Processing helix chain 'L' and resid 76 through 89 removed outlier: 3.985A pdb=" N LEU L 86 " --> pdb=" O GLU L 82 " (cutoff:3.500A) Processing helix chain 'L' and resid 105 through 107 No H-bonds generated for 'chain 'L' and resid 105 through 107' Processing helix chain 'L' and resid 118 through 130 removed outlier: 3.701A pdb=" N ASN L 124 " --> pdb=" O ASN L 120 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N PHE L 125 " --> pdb=" O GLU L 121 " (cutoff:3.500A) Processing helix chain 'L' and resid 152 through 169 removed outlier: 3.600A pdb=" N MET L 158 " --> pdb=" O VAL L 154 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ASN L 161 " --> pdb=" O ASP L 157 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ASP L 167 " --> pdb=" O ALA L 163 " (cutoff:3.500A) Processing helix chain 'L' and resid 206 through 215 removed outlier: 3.513A pdb=" N ALA L 210 " --> pdb=" O GLY L 206 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ILE L 211 " --> pdb=" O ILE L 207 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N GLU L 212 " --> pdb=" O ALA L 208 " (cutoff:3.500A) Processing helix chain 'L' and resid 283 through 295 removed outlier: 3.973A pdb=" N HIS L 288 " --> pdb=" O ALA L 284 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N LEU L 293 " --> pdb=" O PHE L 289 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N LYS L 295 " --> pdb=" O GLU L 291 " (cutoff:3.500A) Processing helix chain 'L' and resid 440 through 444 Processing helix chain 'L' and resid 486 through 490 removed outlier: 3.519A pdb=" N LYS L 489 " --> pdb=" O PHE L 486 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LEU L 490 " --> pdb=" O LEU L 487 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 486 through 490' Processing helix chain 'L' and resid 493 through 497 removed outlier: 3.554A pdb=" N PHE L 497 " --> pdb=" O GLY L 494 " (cutoff:3.500A) Processing helix chain 'L' and resid 525 through 538 removed outlier: 3.583A pdb=" N VAL L 530 " --> pdb=" O ALA L 526 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N ASN L 531 " --> pdb=" O SER L 527 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N ASN L 532 " --> pdb=" O GLU L 528 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LYS L 535 " --> pdb=" O ASN L 531 " (cutoff:3.500A) Processing helix chain 'L' and resid 546 through 549 removed outlier: 3.973A pdb=" N TRP L 549 " --> pdb=" O LEU L 546 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 546 through 549' Processing helix chain 'L' and resid 550 through 555 removed outlier: 4.061A pdb=" N LEU L 554 " --> pdb=" O VAL L 550 " (cutoff:3.500A) Processing helix chain 'M' and resid 61 through 65 removed outlier: 3.768A pdb=" N ARG M 65 " --> pdb=" O MET M 62 " (cutoff:3.500A) Processing helix chain 'M' and resid 76 through 89 removed outlier: 3.563A pdb=" N GLU M 82 " --> pdb=" O ASN M 78 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N LEU M 86 " --> pdb=" O GLU M 82 " (cutoff:3.500A) Processing helix chain 'M' and resid 105 through 107 No H-bonds generated for 'chain 'M' and resid 105 through 107' Processing helix chain 'M' and resid 118 through 129 removed outlier: 3.818A pdb=" N ASN M 124 " --> pdb=" O ASN M 120 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N PHE M 125 " --> pdb=" O GLU M 121 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N SER M 129 " --> pdb=" O PHE M 125 " (cutoff:3.500A) Processing helix chain 'M' and resid 152 through 164 removed outlier: 3.791A pdb=" N ASP M 157 " --> pdb=" O PRO M 153 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N MET M 158 " --> pdb=" O VAL M 154 " (cutoff:3.500A) Processing helix chain 'M' and resid 206 through 215 removed outlier: 3.513A pdb=" N ALA M 210 " --> pdb=" O GLY M 206 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ILE M 211 " --> pdb=" O ILE M 207 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N GLU M 212 " --> pdb=" O ALA M 208 " (cutoff:3.500A) Processing helix chain 'M' and resid 283 through 298 removed outlier: 3.974A pdb=" N HIS M 288 " --> pdb=" O ALA M 284 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N LEU M 293 " --> pdb=" O PHE M 289 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N LYS M 295 " --> pdb=" O GLU M 291 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N ALA M 296 " --> pdb=" O MET M 292 " (cutoff:3.500A) Processing helix chain 'M' and resid 440 through 444 Processing helix chain 'M' and resid 486 through 490 removed outlier: 3.519A pdb=" N LYS M 489 " --> pdb=" O PHE M 486 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU M 490 " --> pdb=" O LEU M 487 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 486 through 490' Processing helix chain 'M' and resid 493 through 497 removed outlier: 3.554A pdb=" N PHE M 497 " --> pdb=" O GLY M 494 " (cutoff:3.500A) Processing helix chain 'M' and resid 525 through 538 removed outlier: 3.582A pdb=" N VAL M 530 " --> pdb=" O ALA M 526 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N ASN M 531 " --> pdb=" O SER M 527 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ASN M 532 " --> pdb=" O GLU M 528 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N LYS M 535 " --> pdb=" O ASN M 531 " (cutoff:3.500A) Processing helix chain 'M' and resid 546 through 549 removed outlier: 3.973A pdb=" N TRP M 549 " --> pdb=" O LEU M 546 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 546 through 549' Processing helix chain 'M' and resid 550 through 555 removed outlier: 4.060A pdb=" N LEU M 554 " --> pdb=" O VAL M 550 " (cutoff:3.500A) Processing helix chain 'N' and resid 47 through 51 removed outlier: 4.158A pdb=" N LEU N 51 " --> pdb=" O ALA N 48 " (cutoff:3.500A) Processing helix chain 'N' and resid 61 through 65 removed outlier: 3.953A pdb=" N ARG N 65 " --> pdb=" O MET N 62 " (cutoff:3.500A) Processing helix chain 'N' and resid 76 through 89 Processing helix chain 'N' and resid 105 through 107 No H-bonds generated for 'chain 'N' and resid 105 through 107' Processing helix chain 'N' and resid 118 through 130 Processing helix chain 'N' and resid 152 through 167 removed outlier: 3.588A pdb=" N ASP N 157 " --> pdb=" O PRO N 153 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N MET N 158 " --> pdb=" O VAL N 154 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N MET N 165 " --> pdb=" O ASN N 161 " (cutoff:3.500A) Processing helix chain 'N' and resid 206 through 215 removed outlier: 3.512A pdb=" N ALA N 210 " --> pdb=" O GLY N 206 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ILE N 211 " --> pdb=" O ILE N 207 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N GLU N 212 " --> pdb=" O ALA N 208 " (cutoff:3.500A) Processing helix chain 'N' and resid 283 through 295 removed outlier: 3.973A pdb=" N HIS N 288 " --> pdb=" O ALA N 284 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N LEU N 293 " --> pdb=" O PHE N 289 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N LYS N 295 " --> pdb=" O GLU N 291 " (cutoff:3.500A) Processing helix chain 'N' and resid 440 through 444 Processing helix chain 'N' and resid 486 through 490 removed outlier: 3.518A pdb=" N LYS N 489 " --> pdb=" O PHE N 486 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LEU N 490 " --> pdb=" O LEU N 487 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 486 through 490' Processing helix chain 'N' and resid 493 through 497 removed outlier: 3.556A pdb=" N PHE N 497 " --> pdb=" O GLY N 494 " (cutoff:3.500A) Processing helix chain 'N' and resid 525 through 538 removed outlier: 3.581A pdb=" N VAL N 530 " --> pdb=" O ALA N 526 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N ASN N 531 " --> pdb=" O SER N 527 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ASN N 532 " --> pdb=" O GLU N 528 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N LYS N 535 " --> pdb=" O ASN N 531 " (cutoff:3.500A) Processing helix chain 'N' and resid 546 through 549 removed outlier: 3.973A pdb=" N TRP N 549 " --> pdb=" O LEU N 546 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 546 through 549' Processing helix chain 'N' and resid 550 through 555 removed outlier: 4.060A pdb=" N LEU N 554 " --> pdb=" O VAL N 550 " (cutoff:3.500A) Processing helix chain 'O' and resid 43 through 49 removed outlier: 3.533A pdb=" N ALA O 48 " --> pdb=" O THR O 44 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N MET O 49 " --> pdb=" O PHE O 45 " (cutoff:3.500A) Processing helix chain 'O' and resid 76 through 89 removed outlier: 3.689A pdb=" N GLU O 82 " --> pdb=" O ASN O 78 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N LEU O 86 " --> pdb=" O GLU O 82 " (cutoff:3.500A) Processing helix chain 'O' and resid 105 through 107 No H-bonds generated for 'chain 'O' and resid 105 through 107' Processing helix chain 'O' and resid 118 through 130 removed outlier: 3.593A pdb=" N ASN O 124 " --> pdb=" O ASN O 120 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N PHE O 125 " --> pdb=" O GLU O 121 " (cutoff:3.500A) Processing helix chain 'O' and resid 152 through 162 removed outlier: 3.610A pdb=" N MET O 158 " --> pdb=" O VAL O 154 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ASN O 161 " --> pdb=" O ASP O 157 " (cutoff:3.500A) Processing helix chain 'O' and resid 206 through 215 removed outlier: 3.513A pdb=" N ALA O 210 " --> pdb=" O GLY O 206 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ILE O 211 " --> pdb=" O ILE O 207 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N GLU O 212 " --> pdb=" O ALA O 208 " (cutoff:3.500A) Processing helix chain 'O' and resid 283 through 298 removed outlier: 3.974A pdb=" N HIS O 288 " --> pdb=" O ALA O 284 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N LEU O 293 " --> pdb=" O PHE O 289 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N LYS O 295 " --> pdb=" O GLU O 291 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N ALA O 296 " --> pdb=" O MET O 292 " (cutoff:3.500A) Processing helix chain 'O' and resid 440 through 444 Processing helix chain 'O' and resid 486 through 490 removed outlier: 3.518A pdb=" N LYS O 489 " --> pdb=" O PHE O 486 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU O 490 " --> pdb=" O LEU O 487 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 486 through 490' Processing helix chain 'O' and resid 493 through 497 removed outlier: 3.556A pdb=" N PHE O 497 " --> pdb=" O GLY O 494 " (cutoff:3.500A) Processing helix chain 'O' and resid 525 through 538 removed outlier: 3.583A pdb=" N VAL O 530 " --> pdb=" O ALA O 526 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N ASN O 531 " --> pdb=" O SER O 527 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ASN O 532 " --> pdb=" O GLU O 528 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N LYS O 535 " --> pdb=" O ASN O 531 " (cutoff:3.500A) Processing helix chain 'O' and resid 546 through 549 removed outlier: 3.974A pdb=" N TRP O 549 " --> pdb=" O LEU O 546 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 546 through 549' Processing helix chain 'O' and resid 550 through 555 removed outlier: 4.062A pdb=" N LEU O 554 " --> pdb=" O VAL O 550 " (cutoff:3.500A) Processing helix chain 'P' and resid 43 through 49 removed outlier: 3.517A pdb=" N MET P 49 " --> pdb=" O PHE P 45 " (cutoff:3.500A) Processing helix chain 'P' and resid 61 through 65 removed outlier: 3.776A pdb=" N ARG P 65 " --> pdb=" O MET P 62 " (cutoff:3.500A) Processing helix chain 'P' and resid 76 through 88 removed outlier: 3.817A pdb=" N LEU P 86 " --> pdb=" O GLU P 82 " (cutoff:3.500A) Processing helix chain 'P' and resid 105 through 107 No H-bonds generated for 'chain 'P' and resid 105 through 107' Processing helix chain 'P' and resid 118 through 129 removed outlier: 3.561A pdb=" N PHE P 125 " --> pdb=" O GLU P 121 " (cutoff:3.500A) Processing helix chain 'P' and resid 152 through 162 removed outlier: 3.513A pdb=" N ASP P 157 " --> pdb=" O PRO P 153 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N MET P 158 " --> pdb=" O VAL P 154 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ASN P 161 " --> pdb=" O ASP P 157 " (cutoff:3.500A) Processing helix chain 'P' and resid 163 through 168 removed outlier: 3.867A pdb=" N ASP P 167 " --> pdb=" O ALA P 163 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N LYS P 168 " --> pdb=" O THR P 164 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 163 through 168' Processing helix chain 'P' and resid 206 through 215 removed outlier: 3.513A pdb=" N ALA P 210 " --> pdb=" O GLY P 206 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ILE P 211 " --> pdb=" O ILE P 207 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N GLU P 212 " --> pdb=" O ALA P 208 " (cutoff:3.500A) Processing helix chain 'P' and resid 283 through 295 removed outlier: 3.974A pdb=" N HIS P 288 " --> pdb=" O ALA P 284 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N LEU P 293 " --> pdb=" O PHE P 289 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N LYS P 295 " --> pdb=" O GLU P 291 " (cutoff:3.500A) Processing helix chain 'P' and resid 440 through 444 Processing helix chain 'P' and resid 486 through 490 removed outlier: 3.518A pdb=" N LYS P 489 " --> pdb=" O PHE P 486 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU P 490 " --> pdb=" O LEU P 487 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 486 through 490' Processing helix chain 'P' and resid 493 through 497 removed outlier: 3.554A pdb=" N PHE P 497 " --> pdb=" O GLY P 494 " (cutoff:3.500A) Processing helix chain 'P' and resid 525 through 538 removed outlier: 3.582A pdb=" N VAL P 530 " --> pdb=" O ALA P 526 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N ASN P 531 " --> pdb=" O SER P 527 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N ASN P 532 " --> pdb=" O GLU P 528 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LYS P 535 " --> pdb=" O ASN P 531 " (cutoff:3.500A) Processing helix chain 'P' and resid 546 through 549 removed outlier: 3.972A pdb=" N TRP P 549 " --> pdb=" O LEU P 546 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 546 through 549' Processing helix chain 'P' and resid 550 through 555 removed outlier: 4.060A pdb=" N LEU P 554 " --> pdb=" O VAL P 550 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'AA' and resid 21 through 27 removed outlier: 5.401A pdb=" N ASPAA 22 " --> pdb=" O VALAA 60 " (cutoff:3.500A) removed outlier: 6.455A pdb=" N VALAA 60 " --> pdb=" O ASPAA 22 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEUAA 24 " --> pdb=" O ILEAA 58 " (cutoff:3.500A) removed outlier: 5.541A pdb=" N TYRAA 56 " --> pdb=" O GLYAA 26 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'AA' and resid 123 through 130 removed outlier: 6.835A pdb=" N VALAA 153 " --> pdb=" O LEUAA 124 " (cutoff:3.500A) removed outlier: 4.490A pdb=" N ALAAA 126 " --> pdb=" O LEUAA 151 " (cutoff:3.500A) removed outlier: 6.538A pdb=" N LEUAA 151 " --> pdb=" O ALAAA 126 " (cutoff:3.500A) removed outlier: 4.467A pdb=" N VALAA 128 " --> pdb=" O SERAA 149 " (cutoff:3.500A) removed outlier: 6.620A pdb=" N SERAA 149 " --> pdb=" O VALAA 128 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'AB' and resid 22 through 27 removed outlier: 3.661A pdb=" N LEUAB 24 " --> pdb=" O ILEAB 58 " (cutoff:3.500A) removed outlier: 5.202A pdb=" N TYRAB 56 " --> pdb=" O GLYAB 26 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'AB' and resid 123 through 130 removed outlier: 6.598A pdb=" N VALAB 153 " --> pdb=" O LEUAB 124 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N ALAAB 126 " --> pdb=" O LEUAB 151 " (cutoff:3.500A) removed outlier: 6.467A pdb=" N LEUAB 151 " --> pdb=" O ALAAB 126 " (cutoff:3.500A) removed outlier: 4.376A pdb=" N VALAB 128 " --> pdb=" O SERAB 149 " (cutoff:3.500A) removed outlier: 6.558A pdb=" N SERAB 149 " --> pdb=" O VALAB 128 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'AC' and resid 21 through 27 removed outlier: 5.443A pdb=" N ASPAC 22 " --> pdb=" O VALAC 60 " (cutoff:3.500A) removed outlier: 6.344A pdb=" N VALAC 60 " --> pdb=" O ASPAC 22 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N LEUAC 24 " --> pdb=" O ILEAC 58 " (cutoff:3.500A) removed outlier: 5.684A pdb=" N TYRAC 56 " --> pdb=" O GLYAC 26 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'AC' and resid 123 through 130 removed outlier: 6.664A pdb=" N VALAC 153 " --> pdb=" O LEUAC 124 " (cutoff:3.500A) removed outlier: 4.311A pdb=" N ALAAC 126 " --> pdb=" O LEUAC 151 " (cutoff:3.500A) removed outlier: 6.492A pdb=" N LEUAC 151 " --> pdb=" O ALAAC 126 " (cutoff:3.500A) removed outlier: 4.458A pdb=" N VALAC 128 " --> pdb=" O SERAC 149 " (cutoff:3.500A) removed outlier: 6.663A pdb=" N SERAC 149 " --> pdb=" O VALAC 128 " (cutoff:3.500A) removed outlier: 7.131A pdb=" N LEUAC 148 " --> pdb=" O SERAC 184 " (cutoff:3.500A) removed outlier: 8.633A pdb=" N VALAC 186 " --> pdb=" O LEUAC 148 " (cutoff:3.500A) removed outlier: 6.524A pdb=" N ALAAC 150 " --> pdb=" O VALAC 186 " (cutoff:3.500A) removed outlier: 8.116A pdb=" N SERAC 188 " --> pdb=" O ALAAC 150 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N ALAAC 152 " --> pdb=" O SERAC 188 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'AD' and resid 21 through 27 removed outlier: 5.329A pdb=" N ASPAD 22 " --> pdb=" O VALAD 60 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N VALAD 60 " --> pdb=" O ASPAD 22 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEUAD 24 " --> pdb=" O ILEAD 58 " (cutoff:3.500A) removed outlier: 5.352A pdb=" N TYRAD 56 " --> pdb=" O GLYAD 26 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'AD' and resid 123 through 130 removed outlier: 6.672A pdb=" N VALAD 153 " --> pdb=" O LEUAD 124 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N ALAAD 126 " --> pdb=" O LEUAD 151 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N LEUAD 151 " --> pdb=" O ALAAD 126 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N VALAD 128 " --> pdb=" O SERAD 149 " (cutoff:3.500A) removed outlier: 6.576A pdb=" N SERAD 149 " --> pdb=" O VALAD 128 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ALAAD 152 " --> pdb=" O VALAD 186 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'AE' and resid 21 through 27 removed outlier: 5.388A pdb=" N ASPAE 22 " --> pdb=" O VALAE 60 " (cutoff:3.500A) removed outlier: 6.606A pdb=" N VALAE 60 " --> pdb=" O ASPAE 22 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N LEUAE 24 " --> pdb=" O ILEAE 58 " (cutoff:3.500A) removed outlier: 5.374A pdb=" N TYRAE 56 " --> pdb=" O GLYAE 26 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'AE' and resid 123 through 130 removed outlier: 6.627A pdb=" N VALAE 153 " --> pdb=" O LEUAE 124 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N ALAAE 126 " --> pdb=" O LEUAE 151 " (cutoff:3.500A) removed outlier: 6.391A pdb=" N LEUAE 151 " --> pdb=" O ALAAE 126 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N VALAE 128 " --> pdb=" O SERAE 149 " (cutoff:3.500A) removed outlier: 6.526A pdb=" N SERAE 149 " --> pdb=" O VALAE 128 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N SERAE 184 " --> pdb=" O LEUAE 148 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ALAAE 152 " --> pdb=" O VALAE 186 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'AF' and resid 21 through 25 removed outlier: 5.492A pdb=" N ASPAF 22 " --> pdb=" O VALAF 60 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VALAF 60 " --> pdb=" O ASPAF 22 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N LEUAF 24 " --> pdb=" O ILEAF 58 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'AF' and resid 123 through 130 removed outlier: 6.734A pdb=" N VALAF 153 " --> pdb=" O LEUAF 124 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N ALAAF 126 " --> pdb=" O LEUAF 151 " (cutoff:3.500A) removed outlier: 6.525A pdb=" N LEUAF 151 " --> pdb=" O ALAAF 126 " (cutoff:3.500A) removed outlier: 4.541A pdb=" N VALAF 128 " --> pdb=" O SERAF 149 " (cutoff:3.500A) removed outlier: 6.604A pdb=" N SERAF 149 " --> pdb=" O VALAF 128 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N LEUAF 148 " --> pdb=" O SERAF 184 " (cutoff:3.500A) removed outlier: 8.521A pdb=" N VALAF 186 " --> pdb=" O LEUAF 148 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N ALAAF 150 " --> pdb=" O VALAF 186 " (cutoff:3.500A) removed outlier: 8.054A pdb=" N SERAF 188 " --> pdb=" O ALAAF 150 " (cutoff:3.500A) removed outlier: 6.318A pdb=" N ALAAF 152 " --> pdb=" O SERAF 188 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'AG' and resid 21 through 27 removed outlier: 7.030A pdb=" N LEUAG 23 " --> pdb=" O VALAG 60 " (cutoff:3.500A) removed outlier: 8.670A pdb=" N VALAG 60 " --> pdb=" O LEUAG 23 " (cutoff:3.500A) removed outlier: 5.957A pdb=" N LYSAG 25 " --> pdb=" O ILEAG 58 " (cutoff:3.500A) removed outlier: 7.322A pdb=" N ILEAG 58 " --> pdb=" O LYSAG 25 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEUAG 27 " --> pdb=" O TYRAG 56 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'AG' and resid 123 through 130 removed outlier: 6.618A pdb=" N VALAG 153 " --> pdb=" O LEUAG 124 " (cutoff:3.500A) removed outlier: 4.300A pdb=" N ALAAG 126 " --> pdb=" O LEUAG 151 " (cutoff:3.500A) removed outlier: 6.431A pdb=" N LEUAG 151 " --> pdb=" O ALAAG 126 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N VALAG 128 " --> pdb=" O SERAG 149 " (cutoff:3.500A) removed outlier: 6.496A pdb=" N SERAG 149 " --> pdb=" O VALAG 128 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N SERAG 184 " --> pdb=" O LEUAG 148 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ALAAG 152 " --> pdb=" O VALAG 186 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain '5' and resid 163 through 164 Processing sheet with id=AB7, first strand: chain 'AH' and resid 21 through 27 removed outlier: 5.237A pdb=" N ASPAH 22 " --> pdb=" O VALAH 60 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N VALAH 60 " --> pdb=" O ASPAH 22 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N LEUAH 24 " --> pdb=" O ILEAH 58 " (cutoff:3.500A) removed outlier: 5.145A pdb=" N TYRAH 56 " --> pdb=" O GLYAH 26 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'AH' and resid 123 through 130 removed outlier: 6.610A pdb=" N VALAH 153 " --> pdb=" O LEUAH 124 " (cutoff:3.500A) removed outlier: 4.323A pdb=" N ALAAH 126 " --> pdb=" O LEUAH 151 " (cutoff:3.500A) removed outlier: 6.501A pdb=" N LEUAH 151 " --> pdb=" O ALAAH 126 " (cutoff:3.500A) removed outlier: 4.370A pdb=" N VALAH 128 " --> pdb=" O SERAH 149 " (cutoff:3.500A) removed outlier: 6.601A pdb=" N SERAH 149 " --> pdb=" O VALAH 128 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N ALAAH 152 " --> pdb=" O VALAH 186 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'AI' and resid 21 through 27 removed outlier: 5.728A pdb=" N ASPAI 22 " --> pdb=" O VALAI 60 " (cutoff:3.500A) removed outlier: 6.535A pdb=" N VALAI 60 " --> pdb=" O ASPAI 22 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LEUAI 24 " --> pdb=" O ILEAI 58 " (cutoff:3.500A) removed outlier: 5.460A pdb=" N TYRAI 56 " --> pdb=" O GLYAI 26 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'AI' and resid 123 through 130 removed outlier: 6.697A pdb=" N VALAI 153 " --> pdb=" O LEUAI 124 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ALAAI 126 " --> pdb=" O LEUAI 151 " (cutoff:3.500A) removed outlier: 6.471A pdb=" N LEUAI 151 " --> pdb=" O ALAAI 126 " (cutoff:3.500A) removed outlier: 4.390A pdb=" N VALAI 128 " --> pdb=" O SERAI 149 " (cutoff:3.500A) removed outlier: 6.593A pdb=" N SERAI 149 " --> pdb=" O VALAI 128 " (cutoff:3.500A) removed outlier: 7.128A pdb=" N LEUAI 148 " --> pdb=" O SERAI 184 " (cutoff:3.500A) removed outlier: 8.654A pdb=" N VALAI 186 " --> pdb=" O LEUAI 148 " (cutoff:3.500A) removed outlier: 6.519A pdb=" N ALAAI 150 " --> pdb=" O VALAI 186 " (cutoff:3.500A) removed outlier: 8.213A pdb=" N SERAI 188 " --> pdb=" O ALAAI 150 " (cutoff:3.500A) removed outlier: 6.289A pdb=" N ALAAI 152 " --> pdb=" O SERAI 188 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'E' and resid 186 through 188 removed outlier: 6.196A pdb=" N LEU E 194 " --> pdb=" O ARG E 221 " (cutoff:3.500A) removed outlier: 7.327A pdb=" N ILE E 223 " --> pdb=" O LEU E 194 " (cutoff:3.500A) removed outlier: 6.131A pdb=" N VAL E 196 " --> pdb=" O ILE E 223 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'E' and resid 245 through 249 removed outlier: 7.058A pdb=" N TRP E 259 " --> pdb=" O TYR E 246 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N ILE E 248 " --> pdb=" O VAL E 257 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N VAL E 257 " --> pdb=" O ILE E 248 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'E' and resid 315 through 319 Processing sheet with id=AC5, first strand: chain 'E' and resid 371 through 373 Processing sheet with id=AC6, first strand: chain 'V' and resid 370 through 371 removed outlier: 4.315A pdb=" N SER V 370 " --> pdb=" O LYS V 380 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N MET V 381 " --> pdb=" O HIS V 385 " (cutoff:3.500A) removed outlier: 6.566A pdb=" N HIS V 385 " --> pdb=" O MET V 381 " (cutoff:3.500A) removed outlier: 6.666A pdb=" N LYS Q 67 " --> pdb=" O TRP V 386 " (cutoff:3.500A) removed outlier: 8.451A pdb=" N PHE V 388 " --> pdb=" O LYS Q 67 " (cutoff:3.500A) removed outlier: 7.518A pdb=" N THR Q 69 " --> pdb=" O PHE V 388 " (cutoff:3.500A) removed outlier: 6.111A pdb=" N ILE Q 68 " --> pdb=" O ASP Q 39 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N ASP Q 39 " --> pdb=" O ILE Q 68 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N SER X 370 " --> pdb=" O LYS X 380 " (cutoff:3.500A) removed outlier: 6.411A pdb=" N HIS X 385 " --> pdb=" O MET X 381 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N PHE X 388 " --> pdb=" O THR A 69 " (cutoff:3.500A) removed outlier: 4.503A pdb=" N ASN A 71 " --> pdb=" O PHE X 388 " (cutoff:3.500A) removed outlier: 5.693A pdb=" N ILE A 68 " --> pdb=" O ASP A 39 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N ASP A 39 " --> pdb=" O ILE A 68 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'Q' and resid 57 through 59 Processing sheet with id=AC8, first strand: chain 'Q' and resid 108 through 113 removed outlier: 3.667A pdb=" N VAL Q 112 " --> pdb=" O PHE Q 147 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'R' and resid 185 through 188 removed outlier: 3.692A pdb=" N GLN R 185 " --> pdb=" O ALA R 197 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N LEU R 194 " --> pdb=" O ARG R 221 " (cutoff:3.500A) removed outlier: 7.337A pdb=" N ILE R 223 " --> pdb=" O LEU R 194 " (cutoff:3.500A) removed outlier: 6.071A pdb=" N VAL R 196 " --> pdb=" O ILE R 223 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'R' and resid 245 through 249 removed outlier: 7.107A pdb=" N TRP R 259 " --> pdb=" O TYR R 246 " (cutoff:3.500A) removed outlier: 4.697A pdb=" N ILE R 248 " --> pdb=" O VAL R 257 " (cutoff:3.500A) removed outlier: 6.624A pdb=" N VAL R 257 " --> pdb=" O ILE R 248 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'R' and resid 316 through 319 removed outlier: 3.615A pdb=" N HIS R 319 " --> pdb=" O GLY R 322 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N GLY R 322 " --> pdb=" O HIS R 319 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N VAL R 323 " --> pdb=" O GLN R 356 " (cutoff:3.500A) removed outlier: 8.025A pdb=" N ALA R 358 " --> pdb=" O VAL R 323 " (cutoff:3.500A) removed outlier: 6.471A pdb=" N PHE R 325 " --> pdb=" O ALA R 358 " (cutoff:3.500A) removed outlier: 7.636A pdb=" N GLU R 360 " --> pdb=" O PHE R 325 " (cutoff:3.500A) removed outlier: 6.270A pdb=" N ILE R 327 " --> pdb=" O GLU R 360 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'n' and resid 370 through 372 removed outlier: 4.359A pdb=" N SER n 370 " --> pdb=" O LYS n 380 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N TYR n 378 " --> pdb=" O GLN n 372 " (cutoff:3.500A) removed outlier: 6.327A pdb=" N HIS n 385 " --> pdb=" O MET n 381 " (cutoff:3.500A) removed outlier: 4.658A pdb=" N ASN M 71 " --> pdb=" O PHE n 388 " (cutoff:3.500A) removed outlier: 5.958A pdb=" N ILE M 68 " --> pdb=" O ASP M 39 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N ASP M 39 " --> pdb=" O ILE M 68 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N GLY M 34 " --> pdb=" O TYR R 373 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N SER R 370 " --> pdb=" O LYS R 380 " (cutoff:3.500A) removed outlier: 6.321A pdb=" N HIS R 385 " --> pdb=" O MET R 381 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N TRP R 386 " --> pdb=" O LYS N 67 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N ASN N 71 " --> pdb=" O PHE R 388 " (cutoff:3.500A) removed outlier: 6.083A pdb=" N ILE N 68 " --> pdb=" O ASP N 39 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'S' and resid 185 through 188 removed outlier: 3.658A pdb=" N GLN S 185 " --> pdb=" O ALA S 197 " (cutoff:3.500A) removed outlier: 6.161A pdb=" N LEU S 194 " --> pdb=" O ARG S 221 " (cutoff:3.500A) removed outlier: 7.295A pdb=" N ILE S 223 " --> pdb=" O LEU S 194 " (cutoff:3.500A) removed outlier: 6.029A pdb=" N VAL S 196 " --> pdb=" O ILE S 223 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'S' and resid 245 through 249 removed outlier: 6.846A pdb=" N TYR S 245 " --> pdb=" O SER S 261 " (cutoff:3.500A) removed outlier: 6.004A pdb=" N SER S 261 " --> pdb=" O TYR S 245 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N ARG S 247 " --> pdb=" O TRP S 259 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'S' and resid 315 through 319 removed outlier: 3.641A pdb=" N HIS S 319 " --> pdb=" O GLY S 322 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N GLY S 322 " --> pdb=" O HIS S 319 " (cutoff:3.500A) removed outlier: 6.842A pdb=" N VAL S 323 " --> pdb=" O GLN S 356 " (cutoff:3.500A) removed outlier: 8.010A pdb=" N ALA S 358 " --> pdb=" O VAL S 323 " (cutoff:3.500A) removed outlier: 6.858A pdb=" N PHE S 325 " --> pdb=" O ALA S 358 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'S' and resid 370 through 371 removed outlier: 4.265A pdb=" N SER S 370 " --> pdb=" O LYS S 380 " (cutoff:3.500A) removed outlier: 6.446A pdb=" N HIS S 385 " --> pdb=" O MET S 381 " (cutoff:3.500A) removed outlier: 4.606A pdb=" N ASN O 71 " --> pdb=" O PHE S 388 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N ILE O 68 " --> pdb=" O ASP O 40 " (cutoff:3.500A) removed outlier: 7.401A pdb=" N GLY O 70 " --> pdb=" O LYS O 38 " (cutoff:3.500A) removed outlier: 5.201A pdb=" N LYS O 38 " --> pdb=" O GLY O 70 " (cutoff:3.500A) removed outlier: 7.057A pdb=" N PHE O 72 " --> pdb=" O VAL O 36 " (cutoff:3.500A) removed outlier: 5.187A pdb=" N VAL O 36 " --> pdb=" O PHE O 72 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N GLY O 34 " --> pdb=" O TYR U 373 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N SER U 370 " --> pdb=" O LYS U 380 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N HIS U 385 " --> pdb=" O MET U 381 " (cutoff:3.500A) removed outlier: 6.737A pdb=" N TRP U 386 " --> pdb=" O THR P 69 " (cutoff:3.500A) removed outlier: 8.705A pdb=" N ASN P 71 " --> pdb=" O TRP U 386 " (cutoff:3.500A) removed outlier: 7.659A pdb=" N PHE U 388 " --> pdb=" O ASN P 71 " (cutoff:3.500A) removed outlier: 5.948A pdb=" N ILE P 68 " --> pdb=" O ASP P 39 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N ASP P 39 " --> pdb=" O ILE P 68 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'T' and resid 186 through 188 removed outlier: 6.249A pdb=" N LEU T 194 " --> pdb=" O ARG T 221 " (cutoff:3.500A) removed outlier: 7.424A pdb=" N ILE T 223 " --> pdb=" O LEU T 194 " (cutoff:3.500A) removed outlier: 6.277A pdb=" N VAL T 196 " --> pdb=" O ILE T 223 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'T' and resid 245 through 249 removed outlier: 6.848A pdb=" N TYR T 245 " --> pdb=" O SER T 261 " (cutoff:3.500A) removed outlier: 6.191A pdb=" N SER T 261 " --> pdb=" O TYR T 245 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N ARG T 247 " --> pdb=" O TRP T 259 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'T' and resid 315 through 319 removed outlier: 3.594A pdb=" N THR T 324 " --> pdb=" O ARG T 317 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N HIS T 319 " --> pdb=" O GLY T 322 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N GLY T 322 " --> pdb=" O HIS T 319 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'T' and resid 371 through 373 Processing sheet with id=AE3, first strand: chain 'U' and resid 186 through 187 removed outlier: 6.565A pdb=" N LEU U 194 " --> pdb=" O ARG U 221 " (cutoff:3.500A) removed outlier: 7.376A pdb=" N ILE U 223 " --> pdb=" O LEU U 194 " (cutoff:3.500A) removed outlier: 6.093A pdb=" N VAL U 196 " --> pdb=" O ILE U 223 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'U' and resid 245 through 249 removed outlier: 7.126A pdb=" N TRP U 259 " --> pdb=" O TYR U 246 " (cutoff:3.500A) removed outlier: 4.584A pdb=" N ILE U 248 " --> pdb=" O VAL U 257 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N VAL U 257 " --> pdb=" O ILE U 248 " (cutoff:3.500A) removed outlier: 5.951A pdb=" N PHE U 258 " --> pdb=" O THR U 292 " (cutoff:3.500A) removed outlier: 6.725A pdb=" N MET U 294 " --> pdb=" O PHE U 258 " (cutoff:3.500A) removed outlier: 6.456A pdb=" N LEU U 260 " --> pdb=" O MET U 294 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'U' and resid 315 through 319 removed outlier: 3.566A pdb=" N HIS U 319 " --> pdb=" O GLY U 322 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLY U 322 " --> pdb=" O HIS U 319 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'V' and resid 186 through 188 removed outlier: 6.166A pdb=" N LEU V 194 " --> pdb=" O ARG V 221 " (cutoff:3.500A) removed outlier: 7.394A pdb=" N ILE V 223 " --> pdb=" O LEU V 194 " (cutoff:3.500A) removed outlier: 6.170A pdb=" N VAL V 196 " --> pdb=" O ILE V 223 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'V' and resid 245 through 249 removed outlier: 6.682A pdb=" N TYR V 245 " --> pdb=" O SER V 261 " (cutoff:3.500A) removed outlier: 6.071A pdb=" N SER V 261 " --> pdb=" O TYR V 245 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ARG V 247 " --> pdb=" O TRP V 259 " (cutoff:3.500A) removed outlier: 5.820A pdb=" N PHE V 258 " --> pdb=" O THR V 292 " (cutoff:3.500A) removed outlier: 6.647A pdb=" N MET V 294 " --> pdb=" O PHE V 258 " (cutoff:3.500A) removed outlier: 6.280A pdb=" N LEU V 260 " --> pdb=" O MET V 294 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'V' and resid 315 through 319 removed outlier: 3.522A pdb=" N HIS V 319 " --> pdb=" O GLY V 322 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N GLY V 322 " --> pdb=" O HIS V 319 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'W' and resid 186 through 188 removed outlier: 6.103A pdb=" N LEU W 194 " --> pdb=" O ARG W 221 " (cutoff:3.500A) removed outlier: 7.267A pdb=" N ILE W 223 " --> pdb=" O LEU W 194 " (cutoff:3.500A) removed outlier: 6.024A pdb=" N VAL W 196 " --> pdb=" O ILE W 223 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'W' and resid 245 through 249 removed outlier: 7.149A pdb=" N TRP W 259 " --> pdb=" O TYR W 246 " (cutoff:3.500A) removed outlier: 4.612A pdb=" N ILE W 248 " --> pdb=" O VAL W 257 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N VAL W 257 " --> pdb=" O ILE W 248 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'W' and resid 315 through 319 removed outlier: 3.532A pdb=" N HIS W 319 " --> pdb=" O GLY W 322 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N GLY W 322 " --> pdb=" O HIS W 319 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ILE W 327 " --> pdb=" O ALA W 358 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'W' and resid 371 through 373 Processing sheet with id=AF4, first strand: chain 'X' and resid 185 through 188 removed outlier: 3.816A pdb=" N GLN X 185 " --> pdb=" O ALA X 197 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N LEU X 194 " --> pdb=" O ARG X 221 " (cutoff:3.500A) removed outlier: 7.315A pdb=" N ILE X 223 " --> pdb=" O LEU X 194 " (cutoff:3.500A) removed outlier: 6.162A pdb=" N VAL X 196 " --> pdb=" O ILE X 223 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'X' and resid 245 through 249 removed outlier: 6.679A pdb=" N TYR X 245 " --> pdb=" O SER X 261 " (cutoff:3.500A) removed outlier: 6.107A pdb=" N SER X 261 " --> pdb=" O TYR X 245 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N ARG X 247 " --> pdb=" O TRP X 259 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'X' and resid 315 through 319 removed outlier: 3.502A pdb=" N HIS X 319 " --> pdb=" O GLY X 322 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLY X 322 " --> pdb=" O HIS X 319 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'Y' and resid 186 through 188 removed outlier: 6.307A pdb=" N LEU Y 194 " --> pdb=" O ARG Y 221 " (cutoff:3.500A) removed outlier: 7.340A pdb=" N ILE Y 223 " --> pdb=" O LEU Y 194 " (cutoff:3.500A) removed outlier: 6.148A pdb=" N VAL Y 196 " --> pdb=" O ILE Y 223 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'Y' and resid 245 through 249 removed outlier: 6.708A pdb=" N TYR Y 245 " --> pdb=" O SER Y 261 " (cutoff:3.500A) removed outlier: 6.009A pdb=" N SER Y 261 " --> pdb=" O TYR Y 245 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N ARG Y 247 " --> pdb=" O TRP Y 259 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'Y' and resid 315 through 319 removed outlier: 3.622A pdb=" N HIS Y 319 " --> pdb=" O GLY Y 322 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N GLY Y 322 " --> pdb=" O HIS Y 319 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLY Y 329 " --> pdb=" O GLU Y 360 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'Y' and resid 370 through 371 removed outlier: 4.353A pdb=" N SER Y 370 " --> pdb=" O LYS Y 380 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N HIS Y 385 " --> pdb=" O MET Y 381 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N ASN B 71 " --> pdb=" O PHE Y 388 " (cutoff:3.500A) removed outlier: 6.189A pdb=" N ILE B 68 " --> pdb=" O ASP B 39 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N ASP B 39 " --> pdb=" O ILE B 68 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLY B 34 " --> pdb=" O TYR a 373 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N SER a 370 " --> pdb=" O LYS a 380 " (cutoff:3.500A) removed outlier: 6.462A pdb=" N HIS a 385 " --> pdb=" O MET a 381 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N PHE b 371 " --> pdb=" O VAL C 36 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N SER b 370 " --> pdb=" O LYS b 380 " (cutoff:3.500A) removed outlier: 6.419A pdb=" N HIS b 385 " --> pdb=" O MET b 381 " (cutoff:3.500A) removed outlier: 4.705A pdb=" N ASN D 71 " --> pdb=" O PHE b 388 " (cutoff:3.500A) removed outlier: 5.797A pdb=" N ILE D 68 " --> pdb=" O ASP D 39 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N ASP D 39 " --> pdb=" O ILE D 68 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N SER d 370 " --> pdb=" O LYS d 380 " (cutoff:3.500A) removed outlier: 6.400A pdb=" N HIS d 385 " --> pdb=" O MET d 381 " (cutoff:3.500A) removed outlier: 6.103A pdb=" N ILE F 68 " --> pdb=" O ASP F 39 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ASP F 39 " --> pdb=" O ILE F 68 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'Z' and resid 186 through 188 removed outlier: 6.276A pdb=" N LEU Z 194 " --> pdb=" O ARG Z 221 " (cutoff:3.500A) removed outlier: 7.337A pdb=" N ILE Z 223 " --> pdb=" O LEU Z 194 " (cutoff:3.500A) removed outlier: 6.155A pdb=" N VAL Z 196 " --> pdb=" O ILE Z 223 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'Z' and resid 245 through 249 removed outlier: 6.778A pdb=" N TYR Z 245 " --> pdb=" O SER Z 261 " (cutoff:3.500A) removed outlier: 6.222A pdb=" N SER Z 261 " --> pdb=" O TYR Z 245 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N ARG Z 247 " --> pdb=" O TRP Z 259 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'Z' and resid 315 through 319 removed outlier: 3.555A pdb=" N THR Z 324 " --> pdb=" O ARG Z 317 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N HIS Z 319 " --> pdb=" O GLY Z 322 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLY Z 322 " --> pdb=" O HIS Z 319 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'Z' and resid 371 through 373 Processing sheet with id=AG6, first strand: chain 'AL' and resid 21 through 27 removed outlier: 5.735A pdb=" N ASPAL 22 " --> pdb=" O VALAL 60 " (cutoff:3.500A) removed outlier: 6.669A pdb=" N VALAL 60 " --> pdb=" O ASPAL 22 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N LEUAL 24 " --> pdb=" O ILEAL 58 " (cutoff:3.500A) removed outlier: 5.225A pdb=" N TYRAL 56 " --> pdb=" O GLYAL 26 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'AL' and resid 123 through 130 removed outlier: 6.708A pdb=" N VALAL 153 " --> pdb=" O LEUAL 124 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N ALAAL 126 " --> pdb=" O LEUAL 151 " (cutoff:3.500A) removed outlier: 6.446A pdb=" N LEUAL 151 " --> pdb=" O ALAAL 126 " (cutoff:3.500A) removed outlier: 4.557A pdb=" N VALAL 128 " --> pdb=" O SERAL 149 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N SERAL 149 " --> pdb=" O VALAL 128 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N ALAAL 152 " --> pdb=" O VALAL 186 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'a' and resid 186 through 188 removed outlier: 6.182A pdb=" N LEU a 194 " --> pdb=" O ARG a 221 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE a 223 " --> pdb=" O LEU a 194 " (cutoff:3.500A) removed outlier: 6.055A pdb=" N VAL a 196 " --> pdb=" O ILE a 223 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'a' and resid 245 through 249 removed outlier: 6.505A pdb=" N TYR a 245 " --> pdb=" O SER a 261 " (cutoff:3.500A) removed outlier: 6.061A pdb=" N SER a 261 " --> pdb=" O TYR a 245 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N ARG a 247 " --> pdb=" O TRP a 259 " (cutoff:3.500A) removed outlier: 5.914A pdb=" N PHE a 258 " --> pdb=" O THR a 292 " (cutoff:3.500A) removed outlier: 6.431A pdb=" N MET a 294 " --> pdb=" O PHE a 258 " (cutoff:3.500A) removed outlier: 6.396A pdb=" N LEU a 260 " --> pdb=" O MET a 294 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'a' and resid 315 through 319 removed outlier: 3.505A pdb=" N HIS a 319 " --> pdb=" O GLY a 322 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N GLY a 322 " --> pdb=" O HIS a 319 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'b' and resid 186 through 188 Processing sheet with id=AH3, first strand: chain 'b' and resid 245 through 249 removed outlier: 6.506A pdb=" N TYR b 245 " --> pdb=" O SER b 261 " (cutoff:3.500A) removed outlier: 5.880A pdb=" N SER b 261 " --> pdb=" O TYR b 245 " (cutoff:3.500A) removed outlier: 3.987A pdb=" N ARG b 247 " --> pdb=" O TRP b 259 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'b' and resid 315 through 319 removed outlier: 3.650A pdb=" N HIS b 319 " --> pdb=" O GLY b 322 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N GLY b 322 " --> pdb=" O HIS b 319 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N VAL b 323 " --> pdb=" O GLN b 356 " (cutoff:3.500A) removed outlier: 7.904A pdb=" N ALA b 358 " --> pdb=" O VAL b 323 " (cutoff:3.500A) removed outlier: 6.580A pdb=" N PHE b 325 " --> pdb=" O ALA b 358 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'c' and resid 185 through 188 Processing sheet with id=AH6, first strand: chain 'c' and resid 245 through 249 removed outlier: 7.171A pdb=" N TRP c 259 " --> pdb=" O TYR c 246 " (cutoff:3.500A) removed outlier: 4.490A pdb=" N ILE c 248 " --> pdb=" O VAL c 257 " (cutoff:3.500A) removed outlier: 6.397A pdb=" N VAL c 257 " --> pdb=" O ILE c 248 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'c' and resid 315 through 319 removed outlier: 3.568A pdb=" N HIS c 319 " --> pdb=" O GLY c 322 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N GLY c 322 " --> pdb=" O HIS c 319 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN c 356 " --> pdb=" O VAL c 323 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N ILE c 327 " --> pdb=" O ALA c 358 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'c' and resid 371 through 373 Processing sheet with id=AH9, first strand: chain 'd' and resid 185 through 188 removed outlier: 3.688A pdb=" N GLN d 185 " --> pdb=" O ALA d 197 " (cutoff:3.500A) removed outlier: 6.270A pdb=" N LEU d 194 " --> pdb=" O ARG d 221 " (cutoff:3.500A) removed outlier: 7.468A pdb=" N ILE d 223 " --> pdb=" O LEU d 194 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N VAL d 196 " --> pdb=" O ILE d 223 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'd' and resid 245 through 249 removed outlier: 6.849A pdb=" N TYR d 245 " --> pdb=" O SER d 261 " (cutoff:3.500A) removed outlier: 6.200A pdb=" N SER d 261 " --> pdb=" O TYR d 245 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N ARG d 247 " --> pdb=" O TRP d 259 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'd' and resid 315 through 319 removed outlier: 3.568A pdb=" N THR d 324 " --> pdb=" O ARG d 317 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N HIS d 319 " --> pdb=" O GLY d 322 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLY d 322 " --> pdb=" O HIS d 319 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'e' and resid 186 through 188 removed outlier: 6.092A pdb=" N LEU e 194 " --> pdb=" O ARG e 221 " (cutoff:3.500A) removed outlier: 7.355A pdb=" N ILE e 223 " --> pdb=" O LEU e 194 " (cutoff:3.500A) removed outlier: 6.071A pdb=" N VAL e 196 " --> pdb=" O ILE e 223 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'e' and resid 245 through 249 removed outlier: 7.104A pdb=" N TRP e 259 " --> pdb=" O TYR e 246 " (cutoff:3.500A) removed outlier: 4.715A pdb=" N ILE e 248 " --> pdb=" O VAL e 257 " (cutoff:3.500A) removed outlier: 6.639A pdb=" N VAL e 257 " --> pdb=" O ILE e 248 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'e' and resid 315 through 319 removed outlier: 3.561A pdb=" N HIS e 319 " --> pdb=" O GLY e 322 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N GLY e 322 " --> pdb=" O HIS e 319 " (cutoff:3.500A) removed outlier: 6.760A pdb=" N VAL e 323 " --> pdb=" O GLN e 356 " (cutoff:3.500A) removed outlier: 7.931A pdb=" N ALA e 358 " --> pdb=" O VAL e 323 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N PHE e 325 " --> pdb=" O ALA e 358 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'e' and resid 370 through 371 removed outlier: 4.504A pdb=" N SER e 370 " --> pdb=" O LYS e 380 " (cutoff:3.500A) removed outlier: 6.498A pdb=" N HIS e 385 " --> pdb=" O MET e 381 " (cutoff:3.500A) removed outlier: 4.739A pdb=" N ASN G 71 " --> pdb=" O PHE e 388 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N ILE G 68 " --> pdb=" O ASP G 39 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ASP G 39 " --> pdb=" O ILE G 68 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N SER g 370 " --> pdb=" O LYS g 380 " (cutoff:3.500A) removed outlier: 6.341A pdb=" N HIS g 385 " --> pdb=" O MET g 381 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N ASN H 71 " --> pdb=" O PHE g 388 " (cutoff:3.500A) removed outlier: 5.799A pdb=" N ILE H 68 " --> pdb=" O ASP H 39 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ASP H 39 " --> pdb=" O ILE H 68 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N PHE h 371 " --> pdb=" O VAL H 36 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N SER h 370 " --> pdb=" O LYS h 380 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N TYR h 378 " --> pdb=" O GLN h 372 " (cutoff:3.500A) removed outlier: 6.418A pdb=" N HIS h 385 " --> pdb=" O MET h 381 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N ASN I 71 " --> pdb=" O PHE h 388 " (cutoff:3.500A) removed outlier: 6.016A pdb=" N ILE I 68 " --> pdb=" O ASP I 39 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N ASP I 39 " --> pdb=" O ILE I 68 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N SER j 370 " --> pdb=" O LYS j 380 " (cutoff:3.500A) removed outlier: 6.379A pdb=" N HIS j 385 " --> pdb=" O MET j 381 " (cutoff:3.500A) removed outlier: 6.102A pdb=" N ILE J 68 " --> pdb=" O ASP J 39 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'f' and resid 186 through 188 removed outlier: 6.480A pdb=" N LEU f 194 " --> pdb=" O ARG f 221 " (cutoff:3.500A) removed outlier: 7.509A pdb=" N ILE f 223 " --> pdb=" O LEU f 194 " (cutoff:3.500A) removed outlier: 6.290A pdb=" N VAL f 196 " --> pdb=" O ILE f 223 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'f' and resid 245 through 249 removed outlier: 6.577A pdb=" N TYR f 245 " --> pdb=" O SER f 261 " (cutoff:3.500A) removed outlier: 5.975A pdb=" N SER f 261 " --> pdb=" O TYR f 245 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N ARG f 247 " --> pdb=" O TRP f 259 " (cutoff:3.500A) removed outlier: 5.723A pdb=" N PHE f 258 " --> pdb=" O THR f 292 " (cutoff:3.500A) removed outlier: 6.338A pdb=" N MET f 294 " --> pdb=" O PHE f 258 " (cutoff:3.500A) removed outlier: 6.083A pdb=" N LEU f 260 " --> pdb=" O MET f 294 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'f' and resid 315 through 319 removed outlier: 3.742A pdb=" N HIS f 319 " --> pdb=" O GLY f 322 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N GLY f 322 " --> pdb=" O HIS f 319 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ILE f 327 " --> pdb=" O ALA f 358 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'f' and resid 371 through 373 Processing sheet with id=AJ2, first strand: chain 'g' and resid 186 through 188 Processing sheet with id=AJ3, first strand: chain 'g' and resid 245 through 249 removed outlier: 7.103A pdb=" N TRP g 259 " --> pdb=" O TYR g 246 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N ILE g 248 " --> pdb=" O VAL g 257 " (cutoff:3.500A) removed outlier: 6.725A pdb=" N VAL g 257 " --> pdb=" O ILE g 248 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'g' and resid 314 through 319 removed outlier: 3.551A pdb=" N HIS g 319 " --> pdb=" O GLY g 322 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N GLY g 322 " --> pdb=" O HIS g 319 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'h' and resid 186 through 188 removed outlier: 6.311A pdb=" N LEU h 194 " --> pdb=" O ARG h 221 " (cutoff:3.500A) removed outlier: 7.241A pdb=" N ILE h 223 " --> pdb=" O LEU h 194 " (cutoff:3.500A) removed outlier: 6.029A pdb=" N VAL h 196 " --> pdb=" O ILE h 223 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'h' and resid 245 through 249 removed outlier: 7.159A pdb=" N TRP h 259 " --> pdb=" O TYR h 246 " (cutoff:3.500A) removed outlier: 4.550A pdb=" N ILE h 248 " --> pdb=" O VAL h 257 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N VAL h 257 " --> pdb=" O ILE h 248 " (cutoff:3.500A) Processing sheet with id=AJ7, first strand: chain 'h' and resid 315 through 319 removed outlier: 3.757A pdb=" N GLY h 322 " --> pdb=" O HIS h 319 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N VAL h 323 " --> pdb=" O GLN h 356 " (cutoff:3.500A) removed outlier: 8.080A pdb=" N ALA h 358 " --> pdb=" O VAL h 323 " (cutoff:3.500A) removed outlier: 6.661A pdb=" N PHE h 325 " --> pdb=" O ALA h 358 " (cutoff:3.500A) removed outlier: 7.499A pdb=" N GLU h 360 " --> pdb=" O PHE h 325 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N ILE h 327 " --> pdb=" O GLU h 360 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'i' and resid 185 through 188 removed outlier: 3.777A pdb=" N GLN i 185 " --> pdb=" O ALA i 197 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N LEU i 194 " --> pdb=" O ARG i 221 " (cutoff:3.500A) removed outlier: 7.296A pdb=" N ILE i 223 " --> pdb=" O LEU i 194 " (cutoff:3.500A) removed outlier: 6.267A pdb=" N VAL i 196 " --> pdb=" O ILE i 223 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 'i' and resid 245 through 249 removed outlier: 6.583A pdb=" N TYR i 245 " --> pdb=" O SER i 261 " (cutoff:3.500A) removed outlier: 5.897A pdb=" N SER i 261 " --> pdb=" O TYR i 245 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N ARG i 247 " --> pdb=" O TRP i 259 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'i' and resid 315 through 319 removed outlier: 3.506A pdb=" N THR i 324 " --> pdb=" O ARG i 317 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N HIS i 319 " --> pdb=" O GLY i 322 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N GLY i 322 " --> pdb=" O HIS i 319 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ILE i 327 " --> pdb=" O ALA i 358 " (cutoff:3.500A) Processing sheet with id=AK2, first strand: chain 'i' and resid 371 through 373 Processing sheet with id=AK3, first strand: chain 'j' and resid 186 through 188 Processing sheet with id=AK4, first strand: chain 'j' and resid 245 through 249 removed outlier: 6.383A pdb=" N TYR j 245 " --> pdb=" O SER j 261 " (cutoff:3.500A) removed outlier: 5.857A pdb=" N SER j 261 " --> pdb=" O TYR j 245 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N ARG j 247 " --> pdb=" O TRP j 259 " (cutoff:3.500A) removed outlier: 6.076A pdb=" N PHE j 258 " --> pdb=" O THR j 292 " (cutoff:3.500A) removed outlier: 6.856A pdb=" N MET j 294 " --> pdb=" O PHE j 258 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N LEU j 260 " --> pdb=" O MET j 294 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'j' and resid 315 through 319 removed outlier: 3.718A pdb=" N GLY j 322 " --> pdb=" O HIS j 319 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLN j 356 " --> pdb=" O VAL j 323 " (cutoff:3.500A) Processing sheet with id=AK6, first strand: chain 'k' and resid 185 through 188 removed outlier: 6.185A pdb=" N LEU k 194 " --> pdb=" O ARG k 221 " (cutoff:3.500A) removed outlier: 7.324A pdb=" N ILE k 223 " --> pdb=" O LEU k 194 " (cutoff:3.500A) removed outlier: 6.097A pdb=" N VAL k 196 " --> pdb=" O ILE k 223 " (cutoff:3.500A) Processing sheet with id=AK7, first strand: chain 'k' and resid 245 through 249 removed outlier: 6.694A pdb=" N TYR k 245 " --> pdb=" O SER k 261 " (cutoff:3.500A) removed outlier: 6.178A pdb=" N SER k 261 " --> pdb=" O TYR k 245 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N ARG k 247 " --> pdb=" O TRP k 259 " (cutoff:3.500A) removed outlier: 6.109A pdb=" N PHE k 258 " --> pdb=" O THR k 292 " (cutoff:3.500A) removed outlier: 6.739A pdb=" N MET k 294 " --> pdb=" O PHE k 258 " (cutoff:3.500A) removed outlier: 6.287A pdb=" N LEU k 260 " --> pdb=" O MET k 294 " (cutoff:3.500A) Processing sheet with id=AK8, first strand: chain 'k' and resid 315 through 319 removed outlier: 3.620A pdb=" N GLY k 322 " --> pdb=" O HIS k 319 " (cutoff:3.500A) removed outlier: 6.985A pdb=" N VAL k 323 " --> pdb=" O GLN k 356 " (cutoff:3.500A) removed outlier: 8.043A pdb=" N ALA k 358 " --> pdb=" O VAL k 323 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N PHE k 325 " --> pdb=" O ALA k 358 " (cutoff:3.500A) Processing sheet with id=AK9, first strand: chain 'k' and resid 370 through 372 removed outlier: 4.425A pdb=" N SER k 370 " --> pdb=" O LYS k 380 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N TYR k 378 " --> pdb=" O GLN k 372 " (cutoff:3.500A) removed outlier: 6.335A pdb=" N HIS k 385 " --> pdb=" O MET k 381 " (cutoff:3.500A) removed outlier: 4.678A pdb=" N ASN K 71 " --> pdb=" O PHE k 388 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N ILE K 68 " --> pdb=" O ASP K 39 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ASP K 39 " --> pdb=" O ILE K 68 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N SER m 370 " --> pdb=" O LYS m 380 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N HIS m 385 " --> pdb=" O MET m 381 " (cutoff:3.500A) removed outlier: 6.206A pdb=" N ILE L 68 " --> pdb=" O ASP L 39 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ASP L 39 " --> pdb=" O ILE L 68 " (cutoff:3.500A) Processing sheet with id=AL1, first strand: chain 'l' and resid 185 through 188 removed outlier: 3.576A pdb=" N GLN l 185 " --> pdb=" O ALA l 197 " (cutoff:3.500A) Processing sheet with id=AL2, first strand: chain 'l' and resid 245 through 249 removed outlier: 6.353A pdb=" N TYR l 245 " --> pdb=" O SER l 261 " (cutoff:3.500A) removed outlier: 5.985A pdb=" N SER l 261 " --> pdb=" O TYR l 245 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N ARG l 247 " --> pdb=" O TRP l 259 " (cutoff:3.500A) Processing sheet with id=AL3, first strand: chain 'l' and resid 315 through 319 removed outlier: 3.804A pdb=" N GLY l 322 " --> pdb=" O HIS l 319 " (cutoff:3.500A) Processing sheet with id=AL4, first strand: chain 'l' and resid 371 through 373 Processing sheet with id=AL5, first strand: chain 'm' and resid 186 through 188 Processing sheet with id=AL6, first strand: chain 'm' and resid 245 through 249 removed outlier: 6.877A pdb=" N TYR m 245 " --> pdb=" O SER m 261 " (cutoff:3.500A) removed outlier: 6.220A pdb=" N SER m 261 " --> pdb=" O TYR m 245 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N ARG m 247 " --> pdb=" O TRP m 259 " (cutoff:3.500A) Processing sheet with id=AL7, first strand: chain 'm' and resid 316 through 319 removed outlier: 3.649A pdb=" N GLY m 322 " --> pdb=" O HIS m 319 " (cutoff:3.500A) Processing sheet with id=AL8, first strand: chain 'n' and resid 185 through 188 removed outlier: 6.283A pdb=" N LEU n 194 " --> pdb=" O ARG n 221 " (cutoff:3.500A) removed outlier: 7.357A pdb=" N ILE n 223 " --> pdb=" O LEU n 194 " (cutoff:3.500A) removed outlier: 6.074A pdb=" N VAL n 196 " --> pdb=" O ILE n 223 " (cutoff:3.500A) Processing sheet with id=AL9, first strand: chain 'n' and resid 245 through 249 removed outlier: 6.622A pdb=" N TYR n 245 " --> pdb=" O SER n 261 " (cutoff:3.500A) removed outlier: 6.098A pdb=" N SER n 261 " --> pdb=" O TYR n 245 " (cutoff:3.500A) removed outlier: 4.145A pdb=" N ARG n 247 " --> pdb=" O TRP n 259 " (cutoff:3.500A) Processing sheet with id=AM1, first strand: chain 'n' and resid 315 through 319 removed outlier: 3.755A pdb=" N GLY n 322 " --> pdb=" O HIS n 319 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N GLN n 356 " --> pdb=" O VAL n 323 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N GLY n 329 " --> pdb=" O GLU n 360 " (cutoff:3.500A) Processing sheet with id=AM2, first strand: chain 'o' and resid 22 through 25 removed outlier: 5.518A pdb=" N ASP o 22 " --> pdb=" O VAL o 60 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N VAL o 60 " --> pdb=" O ASP o 22 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N LEU o 24 " --> pdb=" O ILE o 58 " (cutoff:3.500A) Processing sheet with id=AM3, first strand: chain 'o' and resid 123 through 130 removed outlier: 6.699A pdb=" N VAL o 153 " --> pdb=" O LEU o 124 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N ALA o 126 " --> pdb=" O LEU o 151 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N LEU o 151 " --> pdb=" O ALA o 126 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N VAL o 128 " --> pdb=" O SER o 149 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N SER o 149 " --> pdb=" O VAL o 128 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA o 152 " --> pdb=" O VAL o 186 " (cutoff:3.500A) Processing sheet with id=AM4, first strand: chain 'p' and resid 22 through 27 removed outlier: 7.000A pdb=" N ILE p 58 " --> pdb=" O LEU p 23 " (cutoff:3.500A) removed outlier: 4.792A pdb=" N LYS p 25 " --> pdb=" O TYR p 56 " (cutoff:3.500A) removed outlier: 6.796A pdb=" N TYR p 56 " --> pdb=" O LYS p 25 " (cutoff:3.500A) Processing sheet with id=AM5, first strand: chain 'p' and resid 123 through 130 removed outlier: 6.778A pdb=" N VAL p 153 " --> pdb=" O LEU p 124 " (cutoff:3.500A) removed outlier: 4.379A pdb=" N ALA p 126 " --> pdb=" O LEU p 151 " (cutoff:3.500A) removed outlier: 6.510A pdb=" N LEU p 151 " --> pdb=" O ALA p 126 " (cutoff:3.500A) removed outlier: 4.510A pdb=" N VAL p 128 " --> pdb=" O SER p 149 " (cutoff:3.500A) removed outlier: 6.627A pdb=" N SER p 149 " --> pdb=" O VAL p 128 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ALA p 152 " --> pdb=" O VAL p 186 " (cutoff:3.500A) Processing sheet with id=AM6, first strand: chain 'q' and resid 21 through 27 removed outlier: 5.126A pdb=" N ASP q 22 " --> pdb=" O VAL q 60 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N VAL q 60 " --> pdb=" O ASP q 22 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N LEU q 24 " --> pdb=" O ILE q 58 " (cutoff:3.500A) removed outlier: 5.524A pdb=" N TYR q 56 " --> pdb=" O GLY q 26 " (cutoff:3.500A) Processing sheet with id=AM7, first strand: chain 'q' and resid 123 through 130 removed outlier: 6.839A pdb=" N VAL q 153 " --> pdb=" O LEU q 124 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N ALA q 126 " --> pdb=" O LEU q 151 " (cutoff:3.500A) removed outlier: 6.532A pdb=" N LEU q 151 " --> pdb=" O ALA q 126 " (cutoff:3.500A) removed outlier: 4.425A pdb=" N VAL q 128 " --> pdb=" O SER q 149 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N SER q 149 " --> pdb=" O VAL q 128 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ALA q 152 " --> pdb=" O VAL q 186 " (cutoff:3.500A) Processing sheet with id=AM8, first strand: chain 'r' and resid 21 through 27 removed outlier: 5.610A pdb=" N ASP r 22 " --> pdb=" O VAL r 60 " (cutoff:3.500A) removed outlier: 6.859A pdb=" N VAL r 60 " --> pdb=" O ASP r 22 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N LEU r 24 " --> pdb=" O ILE r 58 " (cutoff:3.500A) removed outlier: 5.296A pdb=" N TYR r 56 " --> pdb=" O GLY r 26 " (cutoff:3.500A) Processing sheet with id=AM9, first strand: chain 'r' and resid 123 through 130 removed outlier: 6.802A pdb=" N VAL r 153 " --> pdb=" O LEU r 124 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ALA r 126 " --> pdb=" O LEU r 151 " (cutoff:3.500A) removed outlier: 6.575A pdb=" N LEU r 151 " --> pdb=" O ALA r 126 " (cutoff:3.500A) removed outlier: 4.510A pdb=" N VAL r 128 " --> pdb=" O SER r 149 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N SER r 149 " --> pdb=" O VAL r 128 " (cutoff:3.500A) removed outlier: 7.098A pdb=" N LEU r 148 " --> pdb=" O SER r 184 " (cutoff:3.500A) removed outlier: 8.543A pdb=" N VAL r 186 " --> pdb=" O LEU r 148 " (cutoff:3.500A) removed outlier: 6.444A pdb=" N ALA r 150 " --> pdb=" O VAL r 186 " (cutoff:3.500A) removed outlier: 8.129A pdb=" N SER r 188 " --> pdb=" O ALA r 150 " (cutoff:3.500A) removed outlier: 6.289A pdb=" N ALA r 152 " --> pdb=" O SER r 188 " (cutoff:3.500A) Processing sheet with id=AN1, first strand: chain 's' and resid 21 through 27 removed outlier: 5.594A pdb=" N ASP s 22 " --> pdb=" O VAL s 60 " (cutoff:3.500A) removed outlier: 6.759A pdb=" N VAL s 60 " --> pdb=" O ASP s 22 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N LEU s 24 " --> pdb=" O ILE s 58 " (cutoff:3.500A) removed outlier: 5.461A pdb=" N TYR s 56 " --> pdb=" O GLY s 26 " (cutoff:3.500A) Processing sheet with id=AN2, first strand: chain 's' and resid 123 through 130 removed outlier: 6.750A pdb=" N VAL s 153 " --> pdb=" O LEU s 124 " (cutoff:3.500A) removed outlier: 4.380A pdb=" N ALA s 126 " --> pdb=" O LEU s 151 " (cutoff:3.500A) removed outlier: 6.498A pdb=" N LEU s 151 " --> pdb=" O ALA s 126 " (cutoff:3.500A) removed outlier: 4.429A pdb=" N VAL s 128 " --> pdb=" O SER s 149 " (cutoff:3.500A) removed outlier: 6.600A pdb=" N SER s 149 " --> pdb=" O VAL s 128 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ALA s 152 " --> pdb=" O VAL s 186 " (cutoff:3.500A) Processing sheet with id=AN3, first strand: chain 't' and resid 21 through 27 removed outlier: 5.346A pdb=" N ASP t 22 " --> pdb=" O VAL t 60 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N VAL t 60 " --> pdb=" O ASP t 22 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N LEU t 24 " --> pdb=" O ILE t 58 " (cutoff:3.500A) removed outlier: 5.437A pdb=" N TYR t 56 " --> pdb=" O GLY t 26 " (cutoff:3.500A) Processing sheet with id=AN4, first strand: chain 't' and resid 123 through 130 removed outlier: 6.706A pdb=" N VAL t 153 " --> pdb=" O LEU t 124 " (cutoff:3.500A) removed outlier: 4.329A pdb=" N ALA t 126 " --> pdb=" O LEU t 151 " (cutoff:3.500A) removed outlier: 6.508A pdb=" N LEU t 151 " --> pdb=" O ALA t 126 " (cutoff:3.500A) removed outlier: 4.415A pdb=" N VAL t 128 " --> pdb=" O SER t 149 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N SER t 149 " --> pdb=" O VAL t 128 " (cutoff:3.500A) Processing sheet with id=AN5, first strand: chain 'u' and resid 21 through 27 removed outlier: 6.880A pdb=" N ILE u 58 " --> pdb=" O LEU u 23 " (cutoff:3.500A) removed outlier: 4.650A pdb=" N LYS u 25 " --> pdb=" O TYR u 56 " (cutoff:3.500A) removed outlier: 6.699A pdb=" N TYR u 56 " --> pdb=" O LYS u 25 " (cutoff:3.500A) Processing sheet with id=AN6, first strand: chain 'u' and resid 123 through 130 removed outlier: 6.778A pdb=" N VAL u 153 " --> pdb=" O LEU u 124 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N ALA u 126 " --> pdb=" O LEU u 151 " (cutoff:3.500A) removed outlier: 6.442A pdb=" N LEU u 151 " --> pdb=" O ALA u 126 " (cutoff:3.500A) removed outlier: 4.354A pdb=" N VAL u 128 " --> pdb=" O SER u 149 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N SER u 149 " --> pdb=" O VAL u 128 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N SER u 184 " --> pdb=" O LEU u 148 " (cutoff:3.500A) Processing sheet with id=AN7, first strand: chain 'v' and resid 22 through 27 removed outlier: 7.090A pdb=" N LEU v 23 " --> pdb=" O VAL v 60 " (cutoff:3.500A) removed outlier: 8.720A pdb=" N VAL v 60 " --> pdb=" O LEU v 23 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N LYS v 25 " --> pdb=" O ILE v 58 " (cutoff:3.500A) removed outlier: 6.760A pdb=" N ILE v 58 " --> pdb=" O LYS v 25 " (cutoff:3.500A) Processing sheet with id=AN8, first strand: chain 'v' and resid 123 through 130 removed outlier: 6.694A pdb=" N VAL v 153 " --> pdb=" O LEU v 124 " (cutoff:3.500A) removed outlier: 4.309A pdb=" N ALA v 126 " --> pdb=" O LEU v 151 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N LEU v 151 " --> pdb=" O ALA v 126 " (cutoff:3.500A) removed outlier: 4.429A pdb=" N VAL v 128 " --> pdb=" O SER v 149 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N SER v 149 " --> pdb=" O VAL v 128 " (cutoff:3.500A) removed outlier: 7.213A pdb=" N LEU v 148 " --> pdb=" O SER v 184 " (cutoff:3.500A) removed outlier: 8.646A pdb=" N VAL v 186 " --> pdb=" O LEU v 148 " (cutoff:3.500A) removed outlier: 6.565A pdb=" N ALA v 150 " --> pdb=" O VAL v 186 " (cutoff:3.500A) removed outlier: 8.164A pdb=" N SER v 188 " --> pdb=" O ALA v 150 " (cutoff:3.500A) removed outlier: 6.296A pdb=" N ALA v 152 " --> pdb=" O SER v 188 " (cutoff:3.500A) Processing sheet with id=AN9, first strand: chain 'w' and resid 21 through 25 removed outlier: 6.736A pdb=" N ILE w 58 " --> pdb=" O LEU w 23 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N LYS w 25 " --> pdb=" O TYR w 56 " (cutoff:3.500A) removed outlier: 6.647A pdb=" N TYR w 56 " --> pdb=" O LYS w 25 " (cutoff:3.500A) Processing sheet with id=AO1, first strand: chain 'w' and resid 123 through 130 removed outlier: 6.713A pdb=" N VAL w 153 " --> pdb=" O LEU w 124 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N ALA w 126 " --> pdb=" O LEU w 151 " (cutoff:3.500A) removed outlier: 6.455A pdb=" N LEU w 151 " --> pdb=" O ALA w 126 " (cutoff:3.500A) removed outlier: 4.340A pdb=" N VAL w 128 " --> pdb=" O SER w 149 " (cutoff:3.500A) removed outlier: 6.591A pdb=" N SER w 149 " --> pdb=" O VAL w 128 " (cutoff:3.500A) removed outlier: 7.077A pdb=" N LEU w 148 " --> pdb=" O SER w 184 " (cutoff:3.500A) removed outlier: 8.500A pdb=" N VAL w 186 " --> pdb=" O LEU w 148 " (cutoff:3.500A) removed outlier: 6.492A pdb=" N ALA w 150 " --> pdb=" O VAL w 186 " (cutoff:3.500A) removed outlier: 8.070A pdb=" N SER w 188 " --> pdb=" O ALA w 150 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N ALA w 152 " --> pdb=" O SER w 188 " (cutoff:3.500A) Processing sheet with id=AO2, first strand: chain 'x' and resid 22 through 27 removed outlier: 5.858A pdb=" N LYS x 25 " --> pdb=" O ILE x 58 " (cutoff:3.500A) removed outlier: 7.283A pdb=" N ILE x 58 " --> pdb=" O LYS x 25 " (cutoff:3.500A) Processing sheet with id=AO3, first strand: chain 'x' and resid 123 through 130 removed outlier: 6.766A pdb=" N VAL x 153 " --> pdb=" O LEU x 124 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N ALA x 126 " --> pdb=" O LEU x 151 " (cutoff:3.500A) removed outlier: 6.536A pdb=" N LEU x 151 " --> pdb=" O ALA x 126 " (cutoff:3.500A) removed outlier: 4.509A pdb=" N VAL x 128 " --> pdb=" O SER x 149 " (cutoff:3.500A) removed outlier: 6.594A pdb=" N SER x 149 " --> pdb=" O VAL x 128 " (cutoff:3.500A) removed outlier: 7.109A pdb=" N LEU x 148 " --> pdb=" O SER x 184 " (cutoff:3.500A) removed outlier: 8.603A pdb=" N VAL x 186 " --> pdb=" O LEU x 148 " (cutoff:3.500A) removed outlier: 6.552A pdb=" N ALA x 150 " --> pdb=" O VAL x 186 " (cutoff:3.500A) removed outlier: 8.158A pdb=" N SER x 188 " --> pdb=" O ALA x 150 " (cutoff:3.500A) removed outlier: 6.291A pdb=" N ALA x 152 " --> pdb=" O SER x 188 " (cutoff:3.500A) Processing sheet with id=AO4, first strand: chain 'y' and resid 21 through 27 removed outlier: 6.659A pdb=" N LEU y 23 " --> pdb=" O VAL y 60 " (cutoff:3.500A) removed outlier: 8.573A pdb=" N VAL y 60 " --> pdb=" O LEU y 23 " (cutoff:3.500A) removed outlier: 5.733A pdb=" N LYS y 25 " --> pdb=" O ILE y 58 " (cutoff:3.500A) removed outlier: 7.215A pdb=" N ILE y 58 " --> pdb=" O LYS y 25 " (cutoff:3.500A) Processing sheet with id=AO5, first strand: chain 'y' and resid 123 through 130 removed outlier: 6.604A pdb=" N VAL y 153 " --> pdb=" O LEU y 124 " (cutoff:3.500A) removed outlier: 4.276A pdb=" N ALA y 126 " --> pdb=" O LEU y 151 " (cutoff:3.500A) removed outlier: 6.477A pdb=" N LEU y 151 " --> pdb=" O ALA y 126 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N VAL y 128 " --> pdb=" O SER y 149 " (cutoff:3.500A) removed outlier: 6.634A pdb=" N SER y 149 " --> pdb=" O VAL y 128 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N SER y 184 " --> pdb=" O LEU y 148 " (cutoff:3.500A) Processing sheet with id=AO6, first strand: chain 'z' and resid 21 through 27 removed outlier: 5.759A pdb=" N ASP z 22 " --> pdb=" O VAL z 60 " (cutoff:3.500A) removed outlier: 6.540A pdb=" N VAL z 60 " --> pdb=" O ASP z 22 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N LEU z 24 " --> pdb=" O ILE z 58 " (cutoff:3.500A) removed outlier: 5.489A pdb=" N TYR z 56 " --> pdb=" O GLY z 26 " (cutoff:3.500A) Processing sheet with id=AO7, first strand: chain 'z' and resid 123 through 130 removed outlier: 6.624A pdb=" N VAL z 153 " --> pdb=" O LEU z 124 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N ALA z 126 " --> pdb=" O LEU z 151 " (cutoff:3.500A) removed outlier: 6.462A pdb=" N LEU z 151 " --> pdb=" O ALA z 126 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N VAL z 128 " --> pdb=" O SER z 149 " (cutoff:3.500A) removed outlier: 6.583A pdb=" N SER z 149 " --> pdb=" O VAL z 128 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N SER z 184 " --> pdb=" O LEU z 148 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA z 152 " --> pdb=" O VAL z 186 " (cutoff:3.500A) Processing sheet with id=AO8, first strand: chain 'AJ' and resid 21 through 27 removed outlier: 5.580A pdb=" N ASPAJ 22 " --> pdb=" O VALAJ 60 " (cutoff:3.500A) removed outlier: 6.495A pdb=" N VALAJ 60 " --> pdb=" O ASPAJ 22 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N LEUAJ 24 " --> pdb=" O ILEAJ 58 " (cutoff:3.500A) removed outlier: 5.213A pdb=" N TYRAJ 56 " --> pdb=" O GLYAJ 26 " (cutoff:3.500A) Processing sheet with id=AO9, first strand: chain 'AJ' and resid 123 through 130 removed outlier: 6.655A pdb=" N VALAJ 153 " --> pdb=" O LEUAJ 124 " (cutoff:3.500A) removed outlier: 4.340A pdb=" N ALAAJ 126 " --> pdb=" O LEUAJ 151 " (cutoff:3.500A) removed outlier: 6.444A pdb=" N LEUAJ 151 " --> pdb=" O ALAAJ 126 " (cutoff:3.500A) removed outlier: 4.401A pdb=" N VALAJ 128 " --> pdb=" O SERAJ 149 " (cutoff:3.500A) removed outlier: 6.665A pdb=" N SERAJ 149 " --> pdb=" O VALAJ 128 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N SERAJ 184 " --> pdb=" O LEUAJ 148 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ALAAJ 152 " --> pdb=" O VALAJ 186 " (cutoff:3.500A) Processing sheet with id=AP1, first strand: chain 'AK' and resid 21 through 27 removed outlier: 5.203A pdb=" N ASPAK 22 " --> pdb=" O VALAK 60 " (cutoff:3.500A) removed outlier: 6.575A pdb=" N VALAK 60 " --> pdb=" O ASPAK 22 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N LEUAK 24 " --> pdb=" O ILEAK 58 " (cutoff:3.500A) removed outlier: 5.376A pdb=" N TYRAK 56 " --> pdb=" O GLYAK 26 " (cutoff:3.500A) Processing sheet with id=AP2, first strand: chain 'AK' and resid 123 through 130 removed outlier: 6.584A pdb=" N VALAK 153 " --> pdb=" O LEUAK 124 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N ALAAK 126 " --> pdb=" O LEUAK 151 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N LEUAK 151 " --> pdb=" O ALAAK 126 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N VALAK 128 " --> pdb=" O SERAK 149 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N SERAK 149 " --> pdb=" O VALAK 128 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N SERAK 184 " --> pdb=" O LEUAK 148 " (cutoff:3.500A) Processing sheet with id=AP3, first strand: chain 'A' and resid 57 through 59 Processing sheet with id=AP4, first strand: chain 'A' and resid 108 through 113 removed outlier: 3.503A pdb=" N GLY A 151 " --> pdb=" O ARG A 108 " (cutoff:3.500A) Processing sheet with id=AP5, first strand: chain 'A' and resid 179 through 184 Processing sheet with id=AP6, first strand: chain 'A' and resid 193 through 197 removed outlier: 3.673A pdb=" N GLN A 200 " --> pdb=" O LEU A 197 " (cutoff:3.500A) Processing sheet with id=AP7, first strand: chain 'A' and resid 327 through 328 removed outlier: 3.800A pdb=" N LYS P 363 " --> pdb=" O SER P 316 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ALA P 365 " --> pdb=" O ASN P 314 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N HIS P 303 " --> pdb=" O ILE P 518 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N GLU P 319 " --> pdb=" O LYS P 502 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N PHE P 511 " --> pdb=" O GLY P 470 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLY P 470 " --> pdb=" O PHE P 511 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N ILE P 513 " --> pdb=" O LEU P 468 " (cutoff:3.500A) removed outlier: 5.821A pdb=" N LEU P 468 " --> pdb=" O ILE P 513 " (cutoff:3.500A) removed outlier: 15.916A pdb=" N LEU P 467 " --> pdb=" O GLN O 376 " (cutoff:3.500A) removed outlier: 12.836A pdb=" N GLN O 376 " --> pdb=" O LEU P 467 " (cutoff:3.500A) removed outlier: 6.595A pdb=" N VAL P 469 " --> pdb=" O LEU O 374 " (cutoff:3.500A) removed outlier: 6.317A pdb=" N PHE O 352 " --> pdb=" O GLY P 336 " (cutoff:3.500A) removed outlier: 7.490A pdb=" N SER P 338 " --> pdb=" O PHE O 352 " (cutoff:3.500A) removed outlier: 6.622A pdb=" N ALA O 354 " --> pdb=" O SER P 338 " (cutoff:3.500A) Processing sheet with id=AP8, first strand: chain 'P' and resid 327 through 328 removed outlier: 6.317A pdb=" N PHE O 352 " --> pdb=" O GLY P 336 " (cutoff:3.500A) removed outlier: 7.490A pdb=" N SER P 338 " --> pdb=" O PHE O 352 " (cutoff:3.500A) removed outlier: 6.622A pdb=" N ALA O 354 " --> pdb=" O SER P 338 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N LYS O 363 " --> pdb=" O SER O 316 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ALA O 365 " --> pdb=" O ASN O 314 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N HIS O 303 " --> pdb=" O ILE O 518 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU O 319 " --> pdb=" O LYS O 502 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N PHE O 511 " --> pdb=" O GLY O 470 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLY O 470 " --> pdb=" O PHE O 511 " (cutoff:3.500A) removed outlier: 6.979A pdb=" N ILE O 513 " --> pdb=" O LEU O 468 " (cutoff:3.500A) removed outlier: 5.822A pdb=" N LEU O 468 " --> pdb=" O ILE O 513 " (cutoff:3.500A) removed outlier: 15.919A pdb=" N LEU O 467 " --> pdb=" O GLN N 376 " (cutoff:3.500A) removed outlier: 12.837A pdb=" N GLN N 376 " --> pdb=" O LEU O 467 " (cutoff:3.500A) removed outlier: 6.595A pdb=" N VAL O 469 " --> pdb=" O LEU N 374 " (cutoff:3.500A) removed outlier: 6.319A pdb=" N PHE N 352 " --> pdb=" O GLY O 336 " (cutoff:3.500A) removed outlier: 7.489A pdb=" N SER O 338 " --> pdb=" O PHE N 352 " (cutoff:3.500A) removed outlier: 6.620A pdb=" N ALA N 354 " --> pdb=" O SER O 338 " (cutoff:3.500A) Processing sheet with id=AP9, first strand: chain 'O' and resid 327 through 328 removed outlier: 6.319A pdb=" N PHE N 352 " --> pdb=" O GLY O 336 " (cutoff:3.500A) removed outlier: 7.489A pdb=" N SER O 338 " --> pdb=" O PHE N 352 " (cutoff:3.500A) removed outlier: 6.620A pdb=" N ALA N 354 " --> pdb=" O SER O 338 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N LYS N 363 " --> pdb=" O SER N 316 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ALA N 365 " --> pdb=" O ASN N 314 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N HIS N 303 " --> pdb=" O ILE N 518 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N GLU N 319 " --> pdb=" O LYS N 502 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N PHE N 511 " --> pdb=" O GLY N 470 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLY N 470 " --> pdb=" O PHE N 511 " (cutoff:3.500A) removed outlier: 6.981A pdb=" N ILE N 513 " --> pdb=" O LEU N 468 " (cutoff:3.500A) removed outlier: 5.823A pdb=" N LEU N 468 " --> pdb=" O ILE N 513 " (cutoff:3.500A) removed outlier: 15.918A pdb=" N LEU N 467 " --> pdb=" O GLN M 376 " (cutoff:3.500A) removed outlier: 12.839A pdb=" N GLN M 376 " --> pdb=" O LEU N 467 " (cutoff:3.500A) removed outlier: 6.596A pdb=" N VAL N 469 " --> pdb=" O LEU M 374 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N PHE M 352 " --> pdb=" O GLY N 336 " (cutoff:3.500A) removed outlier: 7.482A pdb=" N SER N 338 " --> pdb=" O PHE M 352 " (cutoff:3.500A) removed outlier: 6.611A pdb=" N ALA M 354 " --> pdb=" O SER N 338 " (cutoff:3.500A) Processing sheet with id=AQ1, first strand: chain 'N' and resid 327 through 328 removed outlier: 6.309A pdb=" N PHE M 352 " --> pdb=" O GLY N 336 " (cutoff:3.500A) removed outlier: 7.482A pdb=" N SER N 338 " --> pdb=" O PHE M 352 " (cutoff:3.500A) removed outlier: 6.611A pdb=" N ALA M 354 " --> pdb=" O SER N 338 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N LYS M 363 " --> pdb=" O SER M 316 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ALA M 365 " --> pdb=" O ASN M 314 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N HIS M 303 " --> pdb=" O ILE M 518 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU M 319 " --> pdb=" O LYS M 502 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N PHE M 511 " --> pdb=" O GLY M 470 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLY M 470 " --> pdb=" O PHE M 511 " (cutoff:3.500A) removed outlier: 6.979A pdb=" N ILE M 513 " --> pdb=" O LEU M 468 " (cutoff:3.500A) removed outlier: 5.822A pdb=" N LEU M 468 " --> pdb=" O ILE M 513 " (cutoff:3.500A) removed outlier: 15.919A pdb=" N LEU M 467 " --> pdb=" O GLN L 376 " (cutoff:3.500A) removed outlier: 12.834A pdb=" N GLN L 376 " --> pdb=" O LEU M 467 " (cutoff:3.500A) removed outlier: 6.591A pdb=" N VAL M 469 " --> pdb=" O LEU L 374 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N PHE L 352 " --> pdb=" O GLY M 336 " (cutoff:3.500A) removed outlier: 7.492A pdb=" N SER M 338 " --> pdb=" O PHE L 352 " (cutoff:3.500A) removed outlier: 6.622A pdb=" N ALA L 354 " --> pdb=" O SER M 338 " (cutoff:3.500A) Processing sheet with id=AQ2, first strand: chain 'M' and resid 327 through 328 removed outlier: 6.316A pdb=" N PHE L 352 " --> pdb=" O GLY M 336 " (cutoff:3.500A) removed outlier: 7.492A pdb=" N SER M 338 " --> pdb=" O PHE L 352 " (cutoff:3.500A) removed outlier: 6.622A pdb=" N ALA L 354 " --> pdb=" O SER M 338 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N LYS L 363 " --> pdb=" O SER L 316 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N ALA L 365 " --> pdb=" O ASN L 314 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N HIS L 303 " --> pdb=" O ILE L 518 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N GLU L 319 " --> pdb=" O LYS L 502 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N PHE L 511 " --> pdb=" O GLY L 470 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLY L 470 " --> pdb=" O PHE L 511 " (cutoff:3.500A) removed outlier: 6.981A pdb=" N ILE L 513 " --> pdb=" O LEU L 468 " (cutoff:3.500A) removed outlier: 5.822A pdb=" N LEU L 468 " --> pdb=" O ILE L 513 " (cutoff:3.500A) removed outlier: 15.949A pdb=" N LEU L 467 " --> pdb=" O GLN K 376 " (cutoff:3.500A) removed outlier: 12.869A pdb=" N GLN K 376 " --> pdb=" O LEU L 467 " (cutoff:3.500A) removed outlier: 6.622A pdb=" N VAL L 469 " --> pdb=" O LEU K 374 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N GLN K 364 " --> pdb=" O ASP L 479 " (cutoff:3.500A) removed outlier: 6.242A pdb=" N PHE K 352 " --> pdb=" O GLY L 336 " (cutoff:3.500A) removed outlier: 7.431A pdb=" N SER L 338 " --> pdb=" O PHE K 352 " (cutoff:3.500A) removed outlier: 6.571A pdb=" N ALA K 354 " --> pdb=" O SER L 338 " (cutoff:3.500A) Processing sheet with id=AQ3, first strand: chain 'L' and resid 327 through 328 removed outlier: 6.242A pdb=" N PHE K 352 " --> pdb=" O GLY L 336 " (cutoff:3.500A) removed outlier: 7.431A pdb=" N SER L 338 " --> pdb=" O PHE K 352 " (cutoff:3.500A) removed outlier: 6.571A pdb=" N ALA K 354 " --> pdb=" O SER L 338 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N LYS K 363 " --> pdb=" O SER K 316 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ALA K 365 " --> pdb=" O ASN K 314 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N HIS K 303 " --> pdb=" O ILE K 518 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU K 319 " --> pdb=" O LYS K 502 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N PHE K 511 " --> pdb=" O GLY K 470 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLY K 470 " --> pdb=" O PHE K 511 " (cutoff:3.500A) removed outlier: 6.981A pdb=" N ILE K 513 " --> pdb=" O LEU K 468 " (cutoff:3.500A) removed outlier: 5.822A pdb=" N LEU K 468 " --> pdb=" O ILE K 513 " (cutoff:3.500A) removed outlier: 15.889A pdb=" N LEU K 467 " --> pdb=" O GLN J 376 " (cutoff:3.500A) removed outlier: 12.831A pdb=" N GLN J 376 " --> pdb=" O LEU K 467 " (cutoff:3.500A) removed outlier: 6.606A pdb=" N VAL K 469 " --> pdb=" O LEU J 374 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N GLN J 364 " --> pdb=" O ASP K 479 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLU J 360 " --> pdb=" O SER K 483 " (cutoff:3.500A) removed outlier: 6.545A pdb=" N PHE J 352 " --> pdb=" O GLY K 336 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N SER K 338 " --> pdb=" O PHE J 352 " (cutoff:3.500A) removed outlier: 6.855A pdb=" N ALA J 354 " --> pdb=" O SER K 338 " (cutoff:3.500A) Processing sheet with id=AQ4, first strand: chain 'K' and resid 327 through 328 removed outlier: 6.545A pdb=" N PHE J 352 " --> pdb=" O GLY K 336 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N SER K 338 " --> pdb=" O PHE J 352 " (cutoff:3.500A) removed outlier: 6.855A pdb=" N ALA J 354 " --> pdb=" O SER K 338 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N LYS J 363 " --> pdb=" O SER J 316 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ALA J 365 " --> pdb=" O ASN J 314 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N HIS J 303 " --> pdb=" O ILE J 518 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N GLU J 319 " --> pdb=" O LYS J 502 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N PHE J 511 " --> pdb=" O GLY J 470 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLY J 470 " --> pdb=" O PHE J 511 " (cutoff:3.500A) removed outlier: 6.979A pdb=" N ILE J 513 " --> pdb=" O LEU J 468 " (cutoff:3.500A) removed outlier: 5.820A pdb=" N LEU J 468 " --> pdb=" O ILE J 513 " (cutoff:3.500A) removed outlier: 15.865A pdb=" N LEU J 467 " --> pdb=" O GLN I 376 " (cutoff:3.500A) removed outlier: 12.753A pdb=" N GLN I 376 " --> pdb=" O LEU J 467 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N VAL J 469 " --> pdb=" O LEU I 374 " (cutoff:3.500A) Processing sheet with id=AQ5, first strand: chain 'J' and resid 327 through 328 removed outlier: 3.800A pdb=" N LYS I 363 " --> pdb=" O SER I 316 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ALA I 365 " --> pdb=" O ASN I 314 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N HIS I 303 " --> pdb=" O ILE I 518 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU I 319 " --> pdb=" O LYS I 502 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N PHE I 511 " --> pdb=" O GLY I 470 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLY I 470 " --> pdb=" O PHE I 511 " (cutoff:3.500A) removed outlier: 6.979A pdb=" N ILE I 513 " --> pdb=" O LEU I 468 " (cutoff:3.500A) removed outlier: 5.821A pdb=" N LEU I 468 " --> pdb=" O ILE I 513 " (cutoff:3.500A) removed outlier: 16.063A pdb=" N LEU I 467 " --> pdb=" O GLN H 376 " (cutoff:3.500A) removed outlier: 12.960A pdb=" N GLN H 376 " --> pdb=" O LEU I 467 " (cutoff:3.500A) removed outlier: 6.707A pdb=" N VAL I 469 " --> pdb=" O LEU H 374 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N GLN H 364 " --> pdb=" O ASP I 479 " (cutoff:3.500A) Processing sheet with id=AQ6, first strand: chain 'I' and resid 327 through 328 removed outlier: 3.800A pdb=" N LYS H 363 " --> pdb=" O SER H 316 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ALA H 365 " --> pdb=" O ASN H 314 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N HIS H 303 " --> pdb=" O ILE H 518 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N GLU H 319 " --> pdb=" O LYS H 502 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N PHE H 511 " --> pdb=" O GLY H 470 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLY H 470 " --> pdb=" O PHE H 511 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N ILE H 513 " --> pdb=" O LEU H 468 " (cutoff:3.500A) removed outlier: 5.823A pdb=" N LEU H 468 " --> pdb=" O ILE H 513 " (cutoff:3.500A) removed outlier: 15.919A pdb=" N LEU H 467 " --> pdb=" O GLN G 376 " (cutoff:3.500A) removed outlier: 12.838A pdb=" N GLN G 376 " --> pdb=" O LEU H 467 " (cutoff:3.500A) removed outlier: 6.595A pdb=" N VAL H 469 " --> pdb=" O LEU G 374 " (cutoff:3.500A) removed outlier: 6.318A pdb=" N PHE G 352 " --> pdb=" O GLY H 336 " (cutoff:3.500A) removed outlier: 7.490A pdb=" N SER H 338 " --> pdb=" O PHE G 352 " (cutoff:3.500A) removed outlier: 6.620A pdb=" N ALA G 354 " --> pdb=" O SER H 338 " (cutoff:3.500A) Processing sheet with id=AQ7, first strand: chain 'H' and resid 327 through 328 removed outlier: 6.318A pdb=" N PHE G 352 " --> pdb=" O GLY H 336 " (cutoff:3.500A) removed outlier: 7.490A pdb=" N SER H 338 " --> pdb=" O PHE G 352 " (cutoff:3.500A) removed outlier: 6.620A pdb=" N ALA G 354 " --> pdb=" O SER H 338 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N LYS G 363 " --> pdb=" O SER G 316 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N ALA G 365 " --> pdb=" O ASN G 314 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N HIS G 303 " --> pdb=" O ILE G 518 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU G 319 " --> pdb=" O LYS G 502 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N PHE G 511 " --> pdb=" O GLY G 470 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLY G 470 " --> pdb=" O PHE G 511 " (cutoff:3.500A) removed outlier: 6.979A pdb=" N ILE G 513 " --> pdb=" O LEU G 468 " (cutoff:3.500A) removed outlier: 5.822A pdb=" N LEU G 468 " --> pdb=" O ILE G 513 " (cutoff:3.500A) removed outlier: 15.918A pdb=" N LEU G 467 " --> pdb=" O GLN F 376 " (cutoff:3.500A) removed outlier: 12.838A pdb=" N GLN F 376 " --> pdb=" O LEU G 467 " (cutoff:3.500A) removed outlier: 6.595A pdb=" N VAL G 469 " --> pdb=" O LEU F 374 " (cutoff:3.500A) removed outlier: 6.318A pdb=" N PHE F 352 " --> pdb=" O GLY G 336 " (cutoff:3.500A) removed outlier: 7.490A pdb=" N SER G 338 " --> pdb=" O PHE F 352 " (cutoff:3.500A) removed outlier: 6.621A pdb=" N ALA F 354 " --> pdb=" O SER G 338 " (cutoff:3.500A) Processing sheet with id=AQ8, first strand: chain 'G' and resid 327 through 328 removed outlier: 6.318A pdb=" N PHE F 352 " --> pdb=" O GLY G 336 " (cutoff:3.500A) removed outlier: 7.490A pdb=" N SER G 338 " --> pdb=" O PHE F 352 " (cutoff:3.500A) removed outlier: 6.621A pdb=" N ALA F 354 " --> pdb=" O SER G 338 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N LYS F 363 " --> pdb=" O SER F 316 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ALA F 365 " --> pdb=" O ASN F 314 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N HIS F 303 " --> pdb=" O ILE F 518 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU F 319 " --> pdb=" O LYS F 502 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N PHE F 511 " --> pdb=" O GLY F 470 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLY F 470 " --> pdb=" O PHE F 511 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N ILE F 513 " --> pdb=" O LEU F 468 " (cutoff:3.500A) removed outlier: 5.822A pdb=" N LEU F 468 " --> pdb=" O ILE F 513 " (cutoff:3.500A) removed outlier: 15.919A pdb=" N LEU F 467 " --> pdb=" O GLN D 376 " (cutoff:3.500A) removed outlier: 12.838A pdb=" N GLN D 376 " --> pdb=" O LEU F 467 " (cutoff:3.500A) removed outlier: 6.595A pdb=" N VAL F 469 " --> pdb=" O LEU D 374 " (cutoff:3.500A) removed outlier: 6.319A pdb=" N PHE D 352 " --> pdb=" O GLY F 336 " (cutoff:3.500A) removed outlier: 7.490A pdb=" N SER F 338 " --> pdb=" O PHE D 352 " (cutoff:3.500A) removed outlier: 6.620A pdb=" N ALA D 354 " --> pdb=" O SER F 338 " (cutoff:3.500A) Processing sheet with id=AQ9, first strand: chain 'F' and resid 327 through 328 removed outlier: 6.319A pdb=" N PHE D 352 " --> pdb=" O GLY F 336 " (cutoff:3.500A) removed outlier: 7.490A pdb=" N SER F 338 " --> pdb=" O PHE D 352 " (cutoff:3.500A) removed outlier: 6.620A pdb=" N ALA D 354 " --> pdb=" O SER F 338 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N LYS D 363 " --> pdb=" O SER D 316 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ALA D 365 " --> pdb=" O ASN D 314 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N HIS D 303 " --> pdb=" O ILE D 518 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N GLU D 319 " --> pdb=" O LYS D 502 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N PHE D 511 " --> pdb=" O GLY D 470 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLY D 470 " --> pdb=" O PHE D 511 " (cutoff:3.500A) removed outlier: 6.981A pdb=" N ILE D 513 " --> pdb=" O LEU D 468 " (cutoff:3.500A) removed outlier: 5.821A pdb=" N LEU D 468 " --> pdb=" O ILE D 513 " (cutoff:3.500A) removed outlier: 15.918A pdb=" N LEU D 467 " --> pdb=" O GLN C 376 " (cutoff:3.500A) removed outlier: 12.838A pdb=" N GLN C 376 " --> pdb=" O LEU D 467 " (cutoff:3.500A) removed outlier: 6.595A pdb=" N VAL D 469 " --> pdb=" O LEU C 374 " (cutoff:3.500A) removed outlier: 6.318A pdb=" N PHE C 352 " --> pdb=" O GLY D 336 " (cutoff:3.500A) removed outlier: 7.492A pdb=" N SER D 338 " --> pdb=" O PHE C 352 " (cutoff:3.500A) removed outlier: 6.620A pdb=" N ALA C 354 " --> pdb=" O SER D 338 " (cutoff:3.500A) Processing sheet with id=AR1, first strand: chain 'D' and resid 327 through 328 removed outlier: 6.318A pdb=" N PHE C 352 " --> pdb=" O GLY D 336 " (cutoff:3.500A) removed outlier: 7.492A pdb=" N SER D 338 " --> pdb=" O PHE C 352 " (cutoff:3.500A) removed outlier: 6.620A pdb=" N ALA C 354 " --> pdb=" O SER D 338 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N LYS C 363 " --> pdb=" O SER C 316 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ALA C 365 " --> pdb=" O ASN C 314 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N HIS C 303 " --> pdb=" O ILE C 518 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU C 319 " --> pdb=" O LYS C 502 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N PHE C 511 " --> pdb=" O GLY C 470 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLY C 470 " --> pdb=" O PHE C 511 " (cutoff:3.500A) removed outlier: 6.979A pdb=" N ILE C 513 " --> pdb=" O LEU C 468 " (cutoff:3.500A) removed outlier: 5.820A pdb=" N LEU C 468 " --> pdb=" O ILE C 513 " (cutoff:3.500A) removed outlier: 15.920A pdb=" N LEU C 467 " --> pdb=" O GLN B 376 " (cutoff:3.500A) removed outlier: 12.838A pdb=" N GLN B 376 " --> pdb=" O LEU C 467 " (cutoff:3.500A) removed outlier: 6.594A pdb=" N VAL C 469 " --> pdb=" O LEU B 374 " (cutoff:3.500A) removed outlier: 6.320A pdb=" N PHE B 352 " --> pdb=" O GLY C 336 " (cutoff:3.500A) removed outlier: 7.489A pdb=" N SER C 338 " --> pdb=" O PHE B 352 " (cutoff:3.500A) removed outlier: 6.620A pdb=" N ALA B 354 " --> pdb=" O SER C 338 " (cutoff:3.500A) Processing sheet with id=AR2, first strand: chain 'C' and resid 327 through 328 removed outlier: 6.320A pdb=" N PHE B 352 " --> pdb=" O GLY C 336 " (cutoff:3.500A) removed outlier: 7.489A pdb=" N SER C 338 " --> pdb=" O PHE B 352 " (cutoff:3.500A) removed outlier: 6.620A pdb=" N ALA B 354 " --> pdb=" O SER C 338 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N LYS B 363 " --> pdb=" O SER B 316 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N ALA B 365 " --> pdb=" O ASN B 314 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N HIS B 303 " --> pdb=" O ILE B 518 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N GLU B 319 " --> pdb=" O LYS B 502 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N PHE B 511 " --> pdb=" O GLY B 470 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLY B 470 " --> pdb=" O PHE B 511 " (cutoff:3.500A) removed outlier: 6.979A pdb=" N ILE B 513 " --> pdb=" O LEU B 468 " (cutoff:3.500A) removed outlier: 5.823A pdb=" N LEU B 468 " --> pdb=" O ILE B 513 " (cutoff:3.500A) removed outlier: 15.926A pdb=" N LEU B 467 " --> pdb=" O GLN A 376 " (cutoff:3.500A) removed outlier: 12.835A pdb=" N GLN A 376 " --> pdb=" O LEU B 467 " (cutoff:3.500A) removed outlier: 6.586A pdb=" N VAL B 469 " --> pdb=" O LEU A 374 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N PHE A 352 " --> pdb=" O GLY B 336 " (cutoff:3.500A) removed outlier: 7.501A pdb=" N SER B 338 " --> pdb=" O PHE A 352 " (cutoff:3.500A) removed outlier: 6.624A pdb=" N ALA A 354 " --> pdb=" O SER B 338 " (cutoff:3.500A) Processing sheet with id=AR3, first strand: chain 'B' and resid 327 through 328 removed outlier: 6.309A pdb=" N PHE A 352 " --> pdb=" O GLY B 336 " (cutoff:3.500A) removed outlier: 7.501A pdb=" N SER B 338 " --> pdb=" O PHE A 352 " (cutoff:3.500A) removed outlier: 6.624A pdb=" N ALA A 354 " --> pdb=" O SER B 338 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N LYS A 363 " --> pdb=" O SER A 316 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ALA A 365 " --> pdb=" O ASN A 314 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N HIS A 303 " --> pdb=" O ILE A 518 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU A 319 " --> pdb=" O LYS A 502 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N PHE A 511 " --> pdb=" O GLY A 470 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLY A 470 " --> pdb=" O PHE A 511 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N ILE A 513 " --> pdb=" O LEU A 468 " (cutoff:3.500A) removed outlier: 5.822A pdb=" N LEU A 468 " --> pdb=" O ILE A 513 " (cutoff:3.500A) removed outlier: 15.933A pdb=" N LEU A 467 " --> pdb=" O GLN P 376 " (cutoff:3.500A) removed outlier: 12.860A pdb=" N GLN P 376 " --> pdb=" O LEU A 467 " (cutoff:3.500A) removed outlier: 6.624A pdb=" N VAL A 469 " --> pdb=" O LEU P 374 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N GLN P 364 " --> pdb=" O ASP A 479 " (cutoff:3.500A) Processing sheet with id=AR4, first strand: chain 'A' and resid 415 through 416 removed outlier: 3.642A pdb=" N THR A 457 " --> pdb=" O LEU A 426 " (cutoff:3.500A) Processing sheet with id=AR5, first strand: chain 'A' and resid 432 through 433 removed outlier: 3.781A pdb=" N GLU P 402 " --> pdb=" O THR P 391 " (cutoff:3.500A) removed outlier: 4.139A pdb=" N LEU P 393 " --> pdb=" O ALA P 400 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N ALA P 400 " --> pdb=" O LEU P 393 " (cutoff:3.500A) Processing sheet with id=AR6, first strand: chain 'P' and resid 415 through 416 removed outlier: 3.643A pdb=" N THR P 457 " --> pdb=" O LEU P 426 " (cutoff:3.500A) Processing sheet with id=AR7, first strand: chain 'P' and resid 432 through 433 removed outlier: 3.781A pdb=" N GLU O 402 " --> pdb=" O THR O 391 " (cutoff:3.500A) removed outlier: 4.139A pdb=" N LEU O 393 " --> pdb=" O ALA O 400 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N ALA O 400 " --> pdb=" O LEU O 393 " (cutoff:3.500A) Processing sheet with id=AR8, first strand: chain 'O' and resid 415 through 416 removed outlier: 3.644A pdb=" N THR O 457 " --> pdb=" O LEU O 426 " (cutoff:3.500A) Processing sheet with id=AR9, first strand: chain 'O' and resid 432 through 433 removed outlier: 3.782A pdb=" N GLU N 402 " --> pdb=" O THR N 391 " (cutoff:3.500A) removed outlier: 4.140A pdb=" N LEU N 393 " --> pdb=" O ALA N 400 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N ALA N 400 " --> pdb=" O LEU N 393 " (cutoff:3.500A) Processing sheet with id=AS1, first strand: chain 'N' and resid 415 through 416 removed outlier: 3.643A pdb=" N THR N 457 " --> pdb=" O LEU N 426 " (cutoff:3.500A) Processing sheet with id=AS2, first strand: chain 'N' and resid 432 through 433 removed outlier: 3.780A pdb=" N GLU M 402 " --> pdb=" O THR M 391 " (cutoff:3.500A) removed outlier: 4.139A pdb=" N LEU M 393 " --> pdb=" O ALA M 400 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N ALA M 400 " --> pdb=" O LEU M 393 " (cutoff:3.500A) Processing sheet with id=AS3, first strand: chain 'M' and resid 415 through 416 removed outlier: 3.642A pdb=" N THR M 457 " --> pdb=" O LEU M 426 " (cutoff:3.500A) Processing sheet with id=AS4, first strand: chain 'M' and resid 432 through 433 removed outlier: 3.782A pdb=" N GLU L 402 " --> pdb=" O THR L 391 " (cutoff:3.500A) removed outlier: 4.139A pdb=" N LEU L 393 " --> pdb=" O ALA L 400 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N ALA L 400 " --> pdb=" O LEU L 393 " (cutoff:3.500A) Processing sheet with id=AS5, first strand: chain 'L' and resid 415 through 416 removed outlier: 3.642A pdb=" N THR L 457 " --> pdb=" O LEU L 426 " (cutoff:3.500A) Processing sheet with id=AS6, first strand: chain 'L' and resid 432 through 433 removed outlier: 3.782A pdb=" N GLU K 402 " --> pdb=" O THR K 391 " (cutoff:3.500A) removed outlier: 4.139A pdb=" N LEU K 393 " --> pdb=" O ALA K 400 " (cutoff:3.500A) removed outlier: 4.581A pdb=" N ALA K 400 " --> pdb=" O LEU K 393 " (cutoff:3.500A) Processing sheet with id=AS7, first strand: chain 'K' and resid 415 through 416 removed outlier: 3.642A pdb=" N THR K 457 " --> pdb=" O LEU K 426 " (cutoff:3.500A) Processing sheet with id=AS8, first strand: chain 'K' and resid 432 through 433 removed outlier: 3.658A pdb=" N VAL K 450 " --> pdb=" O THR J 388 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ARG K 452 " --> pdb=" O ASN J 386 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ASN J 386 " --> pdb=" O ARG K 452 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N GLU J 402 " --> pdb=" O THR J 391 " (cutoff:3.500A) removed outlier: 4.139A pdb=" N LEU J 393 " --> pdb=" O ALA J 400 " (cutoff:3.500A) removed outlier: 4.581A pdb=" N ALA J 400 " --> pdb=" O LEU J 393 " (cutoff:3.500A) Processing sheet with id=AS9, first strand: chain 'J' and resid 415 through 416 removed outlier: 3.642A pdb=" N THR J 457 " --> pdb=" O LEU J 426 " (cutoff:3.500A) Processing sheet with id=AT1, first strand: chain 'J' and resid 432 through 433 removed outlier: 3.782A pdb=" N GLU I 402 " --> pdb=" O THR I 391 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N LEU I 393 " --> pdb=" O ALA I 400 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N ALA I 400 " --> pdb=" O LEU I 393 " (cutoff:3.500A) Processing sheet with id=AT2, first strand: chain 'I' and resid 415 through 416 removed outlier: 3.643A pdb=" N THR I 457 " --> pdb=" O LEU I 426 " (cutoff:3.500A) Processing sheet with id=AT3, first strand: chain 'I' and resid 432 through 433 removed outlier: 3.782A pdb=" N GLU H 402 " --> pdb=" O THR H 391 " (cutoff:3.500A) removed outlier: 4.139A pdb=" N LEU H 393 " --> pdb=" O ALA H 400 " (cutoff:3.500A) removed outlier: 4.581A pdb=" N ALA H 400 " --> pdb=" O LEU H 393 " (cutoff:3.500A) Processing sheet with id=AT4, first strand: chain 'H' and resid 415 through 416 removed outlier: 3.643A pdb=" N THR H 457 " --> pdb=" O LEU H 426 " (cutoff:3.500A) Processing sheet with id=AT5, first strand: chain 'H' and resid 432 through 433 removed outlier: 3.781A pdb=" N GLU G 402 " --> pdb=" O THR G 391 " (cutoff:3.500A) removed outlier: 4.139A pdb=" N LEU G 393 " --> pdb=" O ALA G 400 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N ALA G 400 " --> pdb=" O LEU G 393 " (cutoff:3.500A) Processing sheet with id=AT6, first strand: chain 'G' and resid 415 through 416 removed outlier: 3.643A pdb=" N THR G 457 " --> pdb=" O LEU G 426 " (cutoff:3.500A) Processing sheet with id=AT7, first strand: chain 'G' and resid 432 through 433 removed outlier: 3.782A pdb=" N GLU F 402 " --> pdb=" O THR F 391 " (cutoff:3.500A) removed outlier: 4.139A pdb=" N LEU F 393 " --> pdb=" O ALA F 400 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N ALA F 400 " --> pdb=" O LEU F 393 " (cutoff:3.500A) Processing sheet with id=AT8, first strand: chain 'F' and resid 415 through 416 removed outlier: 3.643A pdb=" N THR F 457 " --> pdb=" O LEU F 426 " (cutoff:3.500A) Processing sheet with id=AT9, first strand: chain 'F' and resid 432 through 433 removed outlier: 3.783A pdb=" N GLU D 402 " --> pdb=" O THR D 391 " (cutoff:3.500A) removed outlier: 4.139A pdb=" N LEU D 393 " --> pdb=" O ALA D 400 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N ALA D 400 " --> pdb=" O LEU D 393 " (cutoff:3.500A) Processing sheet with id=AU1, first strand: chain 'D' and resid 415 through 416 removed outlier: 3.642A pdb=" N THR D 457 " --> pdb=" O LEU D 426 " (cutoff:3.500A) Processing sheet with id=AU2, first strand: chain 'D' and resid 432 through 433 removed outlier: 3.782A pdb=" N GLU C 402 " --> pdb=" O THR C 391 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N LEU C 393 " --> pdb=" O ALA C 400 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N ALA C 400 " --> pdb=" O LEU C 393 " (cutoff:3.500A) Processing sheet with id=AU3, first strand: chain 'C' and resid 415 through 416 removed outlier: 3.642A pdb=" N THR C 457 " --> pdb=" O LEU C 426 " (cutoff:3.500A) Processing sheet with id=AU4, first strand: chain 'C' and resid 432 through 433 removed outlier: 3.782A pdb=" N GLU B 402 " --> pdb=" O THR B 391 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N LEU B 393 " --> pdb=" O ALA B 400 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N ALA B 400 " --> pdb=" O LEU B 393 " (cutoff:3.500A) Processing sheet with id=AU5, first strand: chain 'B' and resid 415 through 416 removed outlier: 3.642A pdb=" N THR B 457 " --> pdb=" O LEU B 426 " (cutoff:3.500A) Processing sheet with id=AU6, first strand: chain 'B' and resid 432 through 433 removed outlier: 3.542A pdb=" N ARG B 452 " --> pdb=" O ASN A 386 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ASN A 386 " --> pdb=" O ARG B 452 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N GLU A 402 " --> pdb=" O THR A 391 " (cutoff:3.500A) removed outlier: 4.140A pdb=" N LEU A 393 " --> pdb=" O ALA A 400 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N ALA A 400 " --> pdb=" O LEU A 393 " (cutoff:3.500A) Processing sheet with id=AU7, first strand: chain 'B' and resid 57 through 59 Processing sheet with id=AU8, first strand: chain 'B' and resid 108 through 113 Processing sheet with id=AU9, first strand: chain 'B' and resid 179 through 184 Processing sheet with id=AV1, first strand: chain 'B' and resid 193 through 197 removed outlier: 3.673A pdb=" N GLN B 200 " --> pdb=" O LEU B 197 " (cutoff:3.500A) Processing sheet with id=AV2, first strand: chain 'C' and resid 57 through 59 Processing sheet with id=AV3, first strand: chain 'C' and resid 108 through 113 Processing sheet with id=AV4, first strand: chain 'C' and resid 179 through 184 Processing sheet with id=AV5, first strand: chain 'C' and resid 193 through 197 removed outlier: 3.674A pdb=" N GLN C 200 " --> pdb=" O LEU C 197 " (cutoff:3.500A) Processing sheet with id=AV6, first strand: chain 'D' and resid 57 through 59 Processing sheet with id=AV7, first strand: chain 'D' and resid 108 through 113 removed outlier: 3.687A pdb=" N VAL D 112 " --> pdb=" O PHE D 147 " (cutoff:3.500A) Processing sheet with id=AV8, first strand: chain 'D' and resid 179 through 184 Processing sheet with id=AV9, first strand: chain 'D' and resid 193 through 197 removed outlier: 3.673A pdb=" N GLN D 200 " --> pdb=" O LEU D 197 " (cutoff:3.500A) Processing sheet with id=AW1, first strand: chain 'F' and resid 57 through 59 Processing sheet with id=AW2, first strand: chain 'F' and resid 108 through 113 removed outlier: 3.574A pdb=" N VAL F 112 " --> pdb=" O PHE F 147 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N PHE F 147 " --> pdb=" O VAL F 112 " (cutoff:3.500A) Processing sheet with id=AW3, first strand: chain 'F' and resid 179 through 184 Processing sheet with id=AW4, first strand: chain 'F' and resid 193 through 197 removed outlier: 3.671A pdb=" N GLN F 200 " --> pdb=" O LEU F 197 " (cutoff:3.500A) Processing sheet with id=AW5, first strand: chain 'G' and resid 57 through 59 Processing sheet with id=AW6, first strand: chain 'G' and resid 108 through 113 removed outlier: 3.704A pdb=" N VAL G 112 " --> pdb=" O PHE G 147 " (cutoff:3.500A) Processing sheet with id=AW7, first strand: chain 'G' and resid 179 through 184 Processing sheet with id=AW8, first strand: chain 'G' and resid 193 through 197 removed outlier: 3.673A pdb=" N GLN G 200 " --> pdb=" O LEU G 197 " (cutoff:3.500A) Processing sheet with id=AW9, first strand: chain 'H' and resid 57 through 59 removed outlier: 6.481A pdb=" N ILE H 58 " --> pdb=" O ILE H 101 " (cutoff:3.500A) removed outlier: 8.541A pdb=" N ASP H 103 " --> pdb=" O ILE H 58 " (cutoff:3.500A) Processing sheet with id=AX1, first strand: chain 'H' and resid 108 through 113 removed outlier: 3.591A pdb=" N PHE H 147 " --> pdb=" O VAL H 112 " (cutoff:3.500A) Processing sheet with id=AX2, first strand: chain 'H' and resid 179 through 184 Processing sheet with id=AX3, first strand: chain 'H' and resid 193 through 197 removed outlier: 3.672A pdb=" N GLN H 200 " --> pdb=" O LEU H 197 " (cutoff:3.500A) Processing sheet with id=AX4, first strand: chain 'I' and resid 57 through 59 Processing sheet with id=AX5, first strand: chain 'I' and resid 108 through 113 Processing sheet with id=AX6, first strand: chain 'I' and resid 179 through 184 Processing sheet with id=AX7, first strand: chain 'I' and resid 193 through 197 removed outlier: 3.671A pdb=" N GLN I 200 " --> pdb=" O LEU I 197 " (cutoff:3.500A) Processing sheet with id=AX8, first strand: chain 'J' and resid 57 through 59 Processing sheet with id=AX9, first strand: chain 'J' and resid 108 through 113 Processing sheet with id=AY1, first strand: chain 'J' and resid 179 through 184 Processing sheet with id=AY2, first strand: chain 'J' and resid 193 through 197 removed outlier: 3.673A pdb=" N GLN J 200 " --> pdb=" O LEU J 197 " (cutoff:3.500A) Processing sheet with id=AY3, first strand: chain 'K' and resid 57 through 59 Processing sheet with id=AY4, first strand: chain 'K' and resid 108 through 113 Processing sheet with id=AY5, first strand: chain 'K' and resid 179 through 184 Processing sheet with id=AY6, first strand: chain 'K' and resid 193 through 197 removed outlier: 3.672A pdb=" N GLN K 200 " --> pdb=" O LEU K 197 " (cutoff:3.500A) Processing sheet with id=AY7, first strand: chain 'L' and resid 57 through 59 removed outlier: 6.501A pdb=" N ILE L 58 " --> pdb=" O ILE L 101 " (cutoff:3.500A) removed outlier: 8.526A pdb=" N ASP L 103 " --> pdb=" O ILE L 58 " (cutoff:3.500A) Processing sheet with id=AY8, first strand: chain 'L' and resid 108 through 113 Processing sheet with id=AY9, first strand: chain 'L' and resid 179 through 184 Processing sheet with id=AZ1, first strand: chain 'L' and resid 193 through 197 removed outlier: 3.673A pdb=" N GLN L 200 " --> pdb=" O LEU L 197 " (cutoff:3.500A) Processing sheet with id=AZ2, first strand: chain 'M' and resid 57 through 59 Processing sheet with id=AZ3, first strand: chain 'M' and resid 108 through 113 Processing sheet with id=AZ4, first strand: chain 'M' and resid 179 through 184 Processing sheet with id=AZ5, first strand: chain 'M' and resid 193 through 197 removed outlier: 3.674A pdb=" N GLN M 200 " --> pdb=" O LEU M 197 " (cutoff:3.500A) Processing sheet with id=AZ6, first strand: chain 'N' and resid 57 through 59 Processing sheet with id=AZ7, first strand: chain 'N' and resid 108 through 113 Processing sheet with id=AZ8, first strand: chain 'N' and resid 179 through 184 Processing sheet with id=AZ9, first strand: chain 'N' and resid 193 through 197 removed outlier: 3.672A pdb=" N GLN N 200 " --> pdb=" O LEU N 197 " (cutoff:3.500A) Processing sheet with id=BA1, first strand: chain 'O' and resid 57 through 59 Processing sheet with id=BA2, first strand: chain 'O' and resid 108 through 113 Processing sheet with id=BA3, first strand: chain 'O' and resid 179 through 184 Processing sheet with id=BA4, first strand: chain 'O' and resid 193 through 197 removed outlier: 3.673A pdb=" N GLN O 200 " --> pdb=" O LEU O 197 " (cutoff:3.500A) Processing sheet with id=BA5, first strand: chain 'P' and resid 57 through 59 Processing sheet with id=BA6, first strand: chain 'P' and resid 108 through 113 Processing sheet with id=BA7, first strand: chain 'P' and resid 179 through 184 Processing sheet with id=BA8, first strand: chain 'P' and resid 193 through 197 removed outlier: 3.674A pdb=" N GLN P 200 " --> pdb=" O LEU P 197 " (cutoff:3.500A) 5796 hydrogen bonds defined for protein. 16089 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: 119.05 Time building geometry restraints manager: 47.19 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.33: 32784 1.33 - 1.45: 32636 1.45 - 1.57: 84516 1.57 - 1.69: 11 1.69 - 1.82: 892 Bond restraints: 150839 Sorted by residual: bond pdb=" C TRP 1 65 " pdb=" N PRO 1 66 " ideal model delta sigma weight residual 1.334 1.403 -0.070 2.34e-02 1.83e+03 8.83e+00 bond pdb=" CA ARG P 143 " pdb=" CB ARG P 143 " ideal model delta sigma weight residual 1.527 1.592 -0.065 2.48e-02 1.63e+03 6.82e+00 bond pdb=" CB ARG C 397 " pdb=" CG ARG C 397 " ideal model delta sigma weight residual 1.520 1.448 0.072 3.00e-02 1.11e+03 5.84e+00 bond pdb=" CB ARG L 397 " pdb=" CG ARG L 397 " ideal model delta sigma weight residual 1.520 1.448 0.072 3.00e-02 1.11e+03 5.83e+00 bond pdb=" CB ARG B 397 " pdb=" CG ARG B 397 " ideal model delta sigma weight residual 1.520 1.448 0.072 3.00e-02 1.11e+03 5.80e+00 ... (remaining 150834 not shown) Histogram of bond angle deviations from ideal: 98.12 - 105.40: 3080 105.40 - 112.68: 77594 112.68 - 119.96: 57141 119.96 - 127.23: 64944 127.23 - 134.51: 1549 Bond angle restraints: 204308 Sorted by residual: angle pdb=" N LEU 2 167 " pdb=" CA LEU 2 167 " pdb=" C LEU 2 167 " ideal model delta sigma weight residual 109.81 121.38 -11.57 2.21e+00 2.05e-01 2.74e+01 angle pdb=" CA THR 7 40 " pdb=" CB THR 7 40 " pdb=" CG2 THR 7 40 " ideal model delta sigma weight residual 110.50 119.06 -8.56 1.70e+00 3.46e-01 2.54e+01 angle pdb=" C PRO G 29 " pdb=" N VAL G 30 " pdb=" CA VAL G 30 " ideal model delta sigma weight residual 121.97 130.64 -8.67 1.80e+00 3.09e-01 2.32e+01 angle pdb=" CB GLU t 62 " pdb=" CG GLU t 62 " pdb=" CD GLU t 62 " ideal model delta sigma weight residual 112.60 120.79 -8.19 1.70e+00 3.46e-01 2.32e+01 angle pdb=" N LEU 0 167 " pdb=" CA LEU 0 167 " pdb=" C LEU 0 167 " ideal model delta sigma weight residual 112.75 119.24 -6.49 1.36e+00 5.41e-01 2.28e+01 ... (remaining 204303 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 18.02: 82589 18.02 - 36.03: 7371 36.03 - 54.05: 1118 54.05 - 72.06: 209 72.06 - 90.08: 122 Dihedral angle restraints: 91409 sinusoidal: 36988 harmonic: 54421 Sorted by residual: dihedral pdb=" CA THR 8 40 " pdb=" C THR 8 40 " pdb=" N GLN 8 41 " pdb=" CA GLN 8 41 " ideal model delta harmonic sigma weight residual -180.00 -134.61 -45.39 0 5.00e+00 4.00e-02 8.24e+01 dihedral pdb=" CA LEU b 366 " pdb=" C LEU b 366 " pdb=" N LYS b 367 " pdb=" CA LYS b 367 " ideal model delta harmonic sigma weight residual -180.00 -146.50 -33.50 0 5.00e+00 4.00e-02 4.49e+01 dihedral pdb=" CA LEU k 366 " pdb=" C LEU k 366 " pdb=" N LYS k 367 " pdb=" CA LYS k 367 " ideal model delta harmonic sigma weight residual -180.00 -149.99 -30.01 0 5.00e+00 4.00e-02 3.60e+01 ... (remaining 91406 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.092: 20440 0.092 - 0.184: 2220 0.184 - 0.276: 106 0.276 - 0.368: 5 0.368 - 0.460: 1 Chirality restraints: 22772 Sorted by residual: chirality pdb=" CB ILE Q 28 " pdb=" CA ILE Q 28 " pdb=" CG1 ILE Q 28 " pdb=" CG2 ILE Q 28 " both_signs ideal model delta sigma weight residual False 2.64 2.18 0.46 2.00e-01 2.50e+01 5.28e+00 chirality pdb=" CB VALAJ 60 " pdb=" CA VALAJ 60 " pdb=" CG1 VALAJ 60 " pdb=" CG2 VALAJ 60 " both_signs ideal model delta sigma weight residual False -2.63 -2.27 -0.36 2.00e-01 2.50e+01 3.20e+00 chirality pdb=" CB VAL X 274 " pdb=" CA VAL X 274 " pdb=" CG1 VAL X 274 " pdb=" CG2 VAL X 274 " both_signs ideal model delta sigma weight residual False -2.63 -2.29 -0.34 2.00e-01 2.50e+01 2.94e+00 ... (remaining 22769 not shown) Planarity restraints: 26416 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA LEU 8 16 " -0.029 2.00e-02 2.50e+03 5.76e-02 3.31e+01 pdb=" C LEU 8 16 " 0.100 2.00e-02 2.50e+03 pdb=" O LEU 8 16 " -0.037 2.00e-02 2.50e+03 pdb=" N ILE 8 17 " -0.034 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ILE 5 47 " 0.027 2.00e-02 2.50e+03 5.43e-02 2.95e+01 pdb=" C ILE 5 47 " -0.094 2.00e-02 2.50e+03 pdb=" O ILE 5 47 " 0.035 2.00e-02 2.50e+03 pdb=" N ILE 5 48 " 0.032 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA VAL 8 5 " -0.027 2.00e-02 2.50e+03 5.36e-02 2.87e+01 pdb=" C VAL 8 5 " 0.093 2.00e-02 2.50e+03 pdb=" O VAL 8 5 " -0.034 2.00e-02 2.50e+03 pdb=" N PHE 8 6 " -0.032 2.00e-02 2.50e+03 ... (remaining 26413 not shown) Histogram of nonbonded interaction distances: 2.19 - 2.73: 11309 2.73 - 3.27: 126602 3.27 - 3.81: 219620 3.81 - 4.36: 264830 4.36 - 4.90: 480963 Nonbonded interactions: 1103324 Sorted by model distance: nonbonded pdb=" O SER I 537 " pdb=" ND2 ASN K 477 " model vdw 2.186 2.520 nonbonded pdb=" O ASN U 200 " pdb=" OG1 THR U 204 " model vdw 2.238 2.440 nonbonded pdb=" O ALA 3 56 " pdb=" OG SER 3 60 " model vdw 2.252 2.440 nonbonded pdb=" OE1 GLU f 228 " pdb=" OH TYR f 285 " model vdw 2.256 2.440 nonbonded pdb=" OH TYR 4 102 " pdb=" OH TYR 4 150 " model vdw 2.258 2.440 ... (remaining 1103319 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 '0' and resid 3 through 220) selection = (chain '1' and (resid 3 through 118 or resid 141 through 220)) selection = (chain '2' and (resid 3 through 88 or (resid 89 through 90 and (name N or name C \ A or name C or name O or name CB )) or resid 91 through 118 or resid 141 through \ 220)) selection = (chain '3' and (resid 3 through 88 or (resid 89 through 90 and (name N or name C \ A or name C or name O or name CB )) or resid 91 through 118 or resid 141 through \ 220)) selection = (chain '4' and (resid 3 through 88 or (resid 89 through 90 and (name N or name C \ A or name C or name O or name CB )) or resid 91 through 118 or resid 141 through \ 220)) } ncs_group { reference = chain '7' selection = chain '8' selection = (chain '9' and ((resid 1 and (name N or name CA or name C or name O or name CB ) \ ) or resid 2 through 84)) } ncs_group { reference = (chain 'A' and (resid 32 through 42 or resid 44 through 557)) selection = (chain 'B' and (resid 32 through 42 or resid 44 through 557)) selection = (chain 'C' and (resid 32 through 42 or resid 44 through 557)) selection = (chain 'D' and (resid 32 through 42 or resid 44 through 557)) selection = (chain 'F' and (resid 32 through 42 or resid 44 through 557)) selection = (chain 'G' and (resid 32 through 42 or resid 44 through 557)) selection = (chain 'H' and (resid 32 through 42 or resid 44 through 557)) selection = (chain 'I' and (resid 32 through 42 or resid 44 through 557)) selection = (chain 'J' and (resid 32 through 42 or resid 44 through 557)) selection = (chain 'K' and (resid 32 through 42 or resid 44 through 557)) selection = (chain 'L' and (resid 32 through 42 or resid 44 through 557)) selection = (chain 'M' and (resid 32 through 42 or resid 44 through 557)) selection = (chain 'N' and (resid 32 through 42 or resid 44 through 557)) selection = (chain 'O' and (resid 32 through 42 or resid 44 through 557)) selection = (chain 'P' and (resid 32 through 42 or resid 44 through 557)) } ncs_group { reference = chain 'AA' selection = chain 'AB' selection = chain 'AC' selection = chain 'AD' selection = chain 'AE' selection = chain 'AF' selection = chain 'AG' selection = chain 'AH' selection = chain 'AI' selection = chain 'AJ' selection = chain 'AK' selection = chain 'AL' selection = chain 'o' selection = chain 'p' selection = chain 'q' selection = chain 'r' selection = chain 's' selection = chain 't' selection = chain 'u' selection = chain 'v' selection = chain 'w' selection = chain 'x' selection = chain 'y' selection = chain 'z' } ncs_group { reference = (chain 'E' and (resid 171 through 389 or (resid 390 and (name N or name CA or na \ me C or name O or name CB )) or resid 391)) selection = (chain 'R' and (resid 171 through 389 or (resid 390 and (name N or name CA or na \ me C or name O or name CB )) or resid 391)) selection = (chain 'S' and resid 171 through 391) selection = (chain 'T' and (resid 171 through 389 or (resid 390 and (name N or name CA or na \ me C or name O or name CB )) or resid 391)) selection = (chain 'U' and (resid 171 through 389 or (resid 390 and (name N or name CA or na \ me C or name O or name CB )) or resid 391)) selection = (chain 'V' and resid 171 through 391) selection = (chain 'W' and (resid 171 through 389 or (resid 390 and (name N or name CA or na \ me C or name O or name CB )) or resid 391)) selection = (chain 'X' and (resid 171 through 389 or (resid 390 and (name N or name CA or na \ me C or name O or name CB )) or resid 391)) selection = (chain 'Y' and resid 171 through 391) selection = (chain 'Z' and (resid 171 through 389 or (resid 390 and (name N or name CA or na \ me C or name O or name CB )) or resid 391)) selection = (chain 'a' and (resid 171 through 389 or (resid 390 and (name N or name CA or na \ me C or name O or name CB )) or resid 391)) selection = (chain 'b' and resid 171 through 391) selection = (chain 'c' and (resid 171 through 389 or (resid 390 and (name N or name CA or na \ me C or name O or name CB )) or resid 391)) selection = (chain 'd' and (resid 171 through 389 or (resid 390 and (name N or name CA or na \ me C or name O or name CB )) or resid 391)) selection = (chain 'e' and resid 171 through 391) selection = (chain 'f' and (resid 171 through 389 or (resid 390 and (name N or name CA or na \ me C or name O or name CB )) or resid 391)) selection = (chain 'g' and (resid 171 through 389 or (resid 390 and (name N or name CA or na \ me C or name O or name CB )) or resid 391)) selection = (chain 'h' and resid 171 through 391) selection = (chain 'i' and (resid 171 through 389 or (resid 390 and (name N or name CA or na \ me C or name O or name CB )) or resid 391)) selection = (chain 'j' and (resid 171 through 389 or (resid 390 and (name N or name CA or na \ me C or name O or name CB )) or resid 391)) selection = (chain 'k' and resid 171 through 391) selection = (chain 'l' and (resid 171 through 389 or (resid 390 and (name N or name CA or na \ me C or name O or name CB )) or resid 391)) selection = (chain 'm' and (resid 171 through 389 or (resid 390 and (name N or name CA or na \ me C or name O or name CB )) or resid 391)) selection = (chain 'n' and resid 171 through 391) } 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=0.40 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.300 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.180 Extract box with map and model: 10.330 Check model and map are aligned: 1.680 Set scattering table: 1.050 Process input model: 375.370 Find NCS groups from input model: 9.350 Set up NCS constraints: 1.060 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: 0.040 Load rotamer database and sin/cos tables:2.730 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 403.100 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6925 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 : 0.007 0.124 150839 Z= 0.439 Angle : 0.905 15.453 204308 Z= 0.500 Chirality : 0.056 0.460 22772 Planarity : 0.008 0.085 26416 Dihedral : 13.882 90.076 56344 Min Nonbonded Distance : 2.186 Molprobity Statistics. All-atom Clashscore : 3.02 Ramachandran Plot: Outliers : 0.02 % Allowed : 4.16 % Favored : 95.82 % Rotamer: Outliers : 0.38 % Allowed : 6.72 % Favored : 92.90 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 4.98 % 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: -4.80 (0.05), residues: 18453 helix: -4.83 (0.02), residues: 5807 sheet: -1.61 (0.07), residues: 5519 loop : -2.73 (0.06), residues: 7127 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.002 TRPAI 71 HIS 0.014 0.002 HIS 4 91 PHE 0.038 0.003 PHE 0 163 TYR 0.034 0.002 TYR 1 166 ARG 0.011 0.000 ARG b 190 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36906 Ramachandran restraints generated. 18453 Oldfield, 0 Emsley, 18453 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36906 Ramachandran restraints generated. 18453 Oldfield, 0 Emsley, 18453 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2660 residues out of total 16028 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 60 poor density : 2600 time to evaluate : 13.228 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: AA 135 ASP cc_start: 0.7172 (p0) cc_final: 0.6895 (t0) REVERT: AC 36 ILE cc_start: 0.7859 (mt) cc_final: 0.7515 (mt) REVERT: AD 135 ASP cc_start: 0.7187 (p0) cc_final: 0.6872 (p0) REVERT: AE 44 ILE cc_start: 0.8189 (pt) cc_final: 0.7814 (pt) REVERT: AF 113 LEU cc_start: 0.8647 (mt) cc_final: 0.8447 (mp) REVERT: AF 175 PHE cc_start: 0.7772 (m-80) cc_final: 0.7462 (m-80) REVERT: AG 110 GLU cc_start: 0.6648 (pt0) cc_final: 0.6369 (pt0) REVERT: 0 17 LEU cc_start: 0.9536 (tp) cc_final: 0.9327 (tp) REVERT: 0 64 MET cc_start: 0.8839 (mmt) cc_final: 0.8514 (mmm) REVERT: 0 185 MET cc_start: 0.8851 (mmt) cc_final: 0.8556 (mmm) REVERT: 1 29 LYS cc_start: 0.8864 (tttt) cc_final: 0.8390 (ttmm) REVERT: 1 36 MET cc_start: 0.8192 (ttm) cc_final: 0.7972 (tmm) REVERT: 1 197 ILE cc_start: 0.9408 (pt) cc_final: 0.9044 (mp) REVERT: 2 208 TRP cc_start: 0.8260 (m100) cc_final: 0.8049 (m100) REVERT: 3 74 TYR cc_start: 0.8417 (t80) cc_final: 0.6670 (t80) REVERT: 3 100 ARG cc_start: 0.8729 (ptm160) cc_final: 0.8508 (ptm-80) REVERT: 3 108 ASP cc_start: 0.8949 (t0) cc_final: 0.8410 (t0) REVERT: 3 156 LYS cc_start: 0.9383 (tttp) cc_final: 0.9101 (ttmt) REVERT: 4 137 GLU cc_start: 0.7009 (mp0) cc_final: 0.6721 (mp0) REVERT: 5 125 MET cc_start: 0.8029 (tpt) cc_final: 0.7817 (tpp) REVERT: 6 74 TYR cc_start: 0.9077 (t80) cc_final: 0.8846 (t80) REVERT: 7 13 TYR cc_start: 0.9260 (t80) cc_final: 0.9006 (t80) REVERT: 7 52 LYS cc_start: 0.8256 (mtpt) cc_final: 0.7988 (mtpp) REVERT: 8 72 LEU cc_start: 0.9239 (OUTLIER) cc_final: 0.9020 (tp) REVERT: 9 3 ASP cc_start: 0.8340 (p0) cc_final: 0.8121 (p0) REVERT: U 366 LEU cc_start: 0.8467 (OUTLIER) cc_final: 0.8013 (pp) REVERT: Y 234 ILE cc_start: 0.8584 (mm) cc_final: 0.8003 (tp) REVERT: d 366 LEU cc_start: 0.8757 (OUTLIER) cc_final: 0.8495 (pt) REVERT: o 65 PHE cc_start: 0.6612 (t80) cc_final: 0.6341 (t80) REVERT: p 89 PHE cc_start: 0.7373 (m-80) cc_final: 0.6941 (m-10) REVERT: p 135 ASP cc_start: 0.8035 (m-30) cc_final: 0.7713 (t0) REVERT: p 168 LYS cc_start: 0.7747 (mttt) cc_final: 0.7391 (mttm) REVERT: u 53 LYS cc_start: 0.8534 (tppt) cc_final: 0.8313 (tppt) REVERT: y 175 PHE cc_start: 0.7461 (m-80) cc_final: 0.7255 (m-10) REVERT: AJ 106 TYR cc_start: 0.7893 (m-10) cc_final: 0.7528 (m-10) REVERT: AK 106 TYR cc_start: 0.7798 (m-10) cc_final: 0.7578 (m-10) outliers start: 60 outliers final: 11 residues processed: 2653 average time/residue: 1.3478 time to fit residues: 6197.6736 Evaluate side-chains 1321 residues out of total 16028 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 1307 time to evaluate : 13.344 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 166 TYR Chi-restraints excluded: chain 3 residue 61 MET Chi-restraints excluded: chain 3 residue 217 LEU Chi-restraints excluded: chain 5 residue 174 ILE Chi-restraints excluded: chain 8 residue 72 LEU Chi-restraints excluded: chain S residue 355 VAL Chi-restraints excluded: chain U residue 366 LEU Chi-restraints excluded: chain a residue 355 VAL Chi-restraints excluded: chain d residue 366 LEU Chi-restraints excluded: chain g residue 181 LYS Chi-restraints excluded: chain k residue 355 VAL Chi-restraints excluded: chain n residue 355 VAL Chi-restraints excluded: chain F residue 111 VAL Chi-restraints excluded: chain N residue 111 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1839 random chunks: chunk 1552 optimal weight: 2.9990 chunk 1393 optimal weight: 7.9990 chunk 773 optimal weight: 10.0000 chunk 476 optimal weight: 0.9990 chunk 940 optimal weight: 0.7980 chunk 744 optimal weight: 6.9990 chunk 1441 optimal weight: 30.0000 chunk 557 optimal weight: 7.9990 chunk 876 optimal weight: 6.9990 chunk 1072 optimal weight: 5.9990 chunk 1670 optimal weight: 40.0000 overall best weight: 3.5588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** AA 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 29 GLN AC 29 GLN AC 33 ASN AD 29 GLN AE 29 GLN AE 162 HIS AF 29 GLN AG 29 GLN ** AG 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AG 76 GLN AG 162 HIS 0 53 ASN ** 2 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 39 ASN 3 53 ASN 4 91 HIS 5 104 ASN 5 175 ASN 6 9 ASN ** 8 9 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 37 GLN 8 41 GLN ** 8 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 9 ASN 9 37 GLN AH 29 GLN AI 29 GLN AI 33 ASN ** AI 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 199 GLN E 341 GLN Q 87 GLN ** R 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 219 ASN ** S 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 318 ASN S 341 GLN ** T 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 309 GLN ** T 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 229 ASN ** U 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 318 ASN V 219 ASN V 229 ASN V 318 ASN W 229 ASN W 318 ASN W 328 GLN X 229 ASN X 318 ASN Y 318 ASN Z 199 GLN Z 209 GLN ** Z 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 265 ASN Z 309 GLN Z 356 GLN AL 29 GLN AL 162 HIS a 229 ASN a 310 GLN ** a 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 199 GLN b 219 ASN ** b 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 263 GLN b 318 ASN c 209 GLN c 219 ASN c 263 GLN c 318 ASN d 229 ASN d 263 GLN d 265 ASN d 356 GLN e 219 ASN ** e 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 310 GLN e 318 ASN ** f 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 229 ASN g 309 GLN h 318 ASN ** i 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 242 GLN i 318 ASN ** j 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 318 ASN j 328 GLN k 219 ASN ** k 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 318 ASN l 229 ASN ** l 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 219 ASN ** m 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 318 ASN m 385 HIS n 265 ASN n 318 ASN n 319 HIS o 29 GLN ** o 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 162 HIS p 29 GLN p 139 ASN q 29 GLN r 29 GLN s 29 GLN t 29 GLN t 173 ASN u 29 GLN u 173 ASN v 29 GLN ** v 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 29 GLN ** w 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 29 GLN y 139 ASN z 29 GLN ** AJ 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 162 HIS ** AJ 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AK 29 GLN AK 33 ASN ** AK 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 71 ASN A 432 ASN B 87 GLN B 170 ASN B 421 GLN B 432 ASN B 506 ASN C 123 ASN C 421 GLN C 432 ASN D 87 GLN D 421 GLN D 432 ASN F 71 ASN F 421 GLN F 432 ASN G 124 ASN ** G 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 170 ASN G 421 GLN G 432 ASN G 506 ASN H 87 GLN H 97 GLN H 421 GLN H 432 ASN I 421 GLN I 432 ASN J 421 GLN J 432 ASN J 503 ASN K 97 GLN ** K 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 421 GLN K 432 ASN L 87 GLN L 97 GLN L 169 GLN L 421 GLN L 432 ASN M 161 ASN M 169 GLN M 432 ASN N 170 ASN N 421 GLN N 432 ASN O 421 GLN O 432 ASN P 169 GLN P 170 ASN P 421 GLN P 432 ASN Total number of N/Q/H flips: 151 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7139 moved from start: 0.2484 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.083 150839 Z= 0.228 Angle : 0.659 12.241 204308 Z= 0.341 Chirality : 0.045 0.220 22772 Planarity : 0.005 0.061 26416 Dihedral : 4.990 73.223 20533 Min Nonbonded Distance : 2.068 Molprobity Statistics. All-atom Clashscore : 9.55 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.53 % Favored : 96.45 % Rotamer: Outliers : 1.95 % Allowed : 13.98 % Favored : 84.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.98 % 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: -3.04 (0.05), residues: 18453 helix: -2.74 (0.05), residues: 5876 sheet: -0.76 (0.07), residues: 5483 loop : -2.20 (0.06), residues: 7094 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP T 386 HIS 0.006 0.001 HIS m 385 PHE 0.034 0.001 PHE C 511 TYR 0.029 0.001 TYR 1 219 ARG 0.021 0.000 ARG Y 202 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36906 Ramachandran restraints generated. 18453 Oldfield, 0 Emsley, 18453 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36906 Ramachandran restraints generated. 18453 Oldfield, 0 Emsley, 18453 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1722 residues out of total 16028 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 310 poor density : 1412 time to evaluate : 13.324 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: AA 73 LYS cc_start: 0.8789 (tmmt) cc_final: 0.8570 (tmmt) REVERT: AA 135 ASP cc_start: 0.7315 (p0) cc_final: 0.6775 (t0) REVERT: AA 171 LEU cc_start: 0.8539 (mt) cc_final: 0.8297 (mt) REVERT: AB 172 LYS cc_start: 0.8390 (OUTLIER) cc_final: 0.7939 (ttpt) REVERT: AC 115 GLN cc_start: 0.7878 (OUTLIER) cc_final: 0.7655 (tt0) REVERT: AD 175 PHE cc_start: 0.7868 (OUTLIER) cc_final: 0.7468 (t80) REVERT: AF 33 ASN cc_start: 0.7161 (p0) cc_final: 0.6952 (p0) REVERT: AG 41 MET cc_start: 0.6469 (OUTLIER) cc_final: 0.6190 (ttm) REVERT: 0 61 MET cc_start: 0.8179 (mmp) cc_final: 0.7859 (mmp) REVERT: 0 64 MET cc_start: 0.9059 (mmt) cc_final: 0.8842 (mmm) REVERT: 0 185 MET cc_start: 0.9098 (mmt) cc_final: 0.8540 (mmm) REVERT: 1 29 LYS cc_start: 0.9117 (tttt) cc_final: 0.8627 (ttmm) REVERT: 1 186 MET cc_start: 0.9084 (pmm) cc_final: 0.8800 (pmm) REVERT: 1 218 GLN cc_start: 0.8524 (tm-30) cc_final: 0.8296 (tm-30) REVERT: 2 64 MET cc_start: 0.8869 (mmp) cc_final: 0.8581 (mmm) REVERT: 2 208 TRP cc_start: 0.8596 (m100) cc_final: 0.8017 (m100) REVERT: 3 97 ASP cc_start: 0.9285 (t70) cc_final: 0.8543 (m-30) REVERT: 3 100 ARG cc_start: 0.8659 (ptm160) cc_final: 0.8008 (ttp-110) REVERT: 3 108 ASP cc_start: 0.9102 (t0) cc_final: 0.8892 (t0) REVERT: 3 113 GLN cc_start: 0.8499 (OUTLIER) cc_final: 0.7841 (tp-100) REVERT: 3 156 LYS cc_start: 0.9351 (tttp) cc_final: 0.9139 (ttmt) REVERT: 3 220 MET cc_start: 0.6821 (tpp) cc_final: 0.6110 (tpt) REVERT: 5 152 LYS cc_start: 0.9464 (mmmt) cc_final: 0.8904 (mmtm) REVERT: 5 209 MET cc_start: 0.8179 (mmm) cc_final: 0.7923 (mmm) REVERT: 5 237 ASP cc_start: 0.7089 (t0) cc_final: 0.5142 (t0) REVERT: 6 76 ARG cc_start: 0.8854 (ttm110) cc_final: 0.8593 (mtm110) REVERT: 7 3 ASP cc_start: 0.8357 (p0) cc_final: 0.7487 (p0) REVERT: 9 3 ASP cc_start: 0.8045 (p0) cc_final: 0.7762 (p0) REVERT: S 294 MET cc_start: 0.7189 (mmm) cc_final: 0.6755 (mmm) REVERT: a 180 GLU cc_start: 0.6651 (OUTLIER) cc_final: 0.6403 (pt0) REVERT: e 173 LEU cc_start: 0.8745 (tp) cc_final: 0.8447 (tp) REVERT: k 359 ILE cc_start: 0.8729 (mt) cc_final: 0.8499 (pt) REVERT: q 92 ASP cc_start: 0.7093 (p0) cc_final: 0.6822 (p0) REVERT: q 120 MET cc_start: 0.6639 (mmm) cc_final: 0.6246 (mpp) REVERT: u 73 LYS cc_start: 0.8560 (tptp) cc_final: 0.8314 (tptp) REVERT: w 175 PHE cc_start: 0.7727 (OUTLIER) cc_final: 0.7407 (t80) REVERT: y 175 PHE cc_start: 0.7918 (m-80) cc_final: 0.7619 (m-10) REVERT: AJ 34 GLU cc_start: 0.6640 (tm-30) cc_final: 0.6405 (tm-30) REVERT: A 183 MET cc_start: 0.3666 (ttt) cc_final: 0.3254 (mpp) REVERT: B 183 MET cc_start: 0.5189 (ttt) cc_final: 0.4539 (mtt) REVERT: D 166 MET cc_start: 0.7740 (mmm) cc_final: 0.7468 (mmm) REVERT: D 199 ASP cc_start: 0.6541 (p0) cc_final: 0.6114 (p0) REVERT: D 314 ASN cc_start: 0.4317 (OUTLIER) cc_final: 0.4098 (t0) REVERT: F 183 MET cc_start: 0.3826 (ttt) cc_final: 0.3417 (ttt) REVERT: H 107 MET cc_start: 0.8167 (tmm) cc_final: 0.7712 (tmm) REVERT: L 62 MET cc_start: 0.6998 (ttp) cc_final: 0.6680 (ttp) REVERT: M 183 MET cc_start: 0.1204 (ttt) cc_final: 0.0874 (ttt) outliers start: 310 outliers final: 140 residues processed: 1640 average time/residue: 1.2386 time to fit residues: 3522.5017 Evaluate side-chains 1301 residues out of total 16028 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 148 poor density : 1153 time to evaluate : 11.833 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 179 ASP Chi-restraints excluded: chain AA residue 200 THR Chi-restraints excluded: chain AB residue 58 ILE Chi-restraints excluded: chain AB residue 120 MET Chi-restraints excluded: chain AB residue 172 LYS Chi-restraints excluded: chain AC residue 24 LEU Chi-restraints excluded: chain AC residue 53 LYS Chi-restraints excluded: chain AC residue 115 GLN Chi-restraints excluded: chain AC residue 134 ILE Chi-restraints excluded: chain AD residue 53 LYS Chi-restraints excluded: chain AD residue 72 ILE Chi-restraints excluded: chain AD residue 117 LEU Chi-restraints excluded: chain AD residue 175 PHE Chi-restraints excluded: chain AE residue 41 MET Chi-restraints excluded: chain AE residue 128 VAL Chi-restraints excluded: chain AE residue 162 HIS Chi-restraints excluded: chain AF residue 151 LEU Chi-restraints excluded: chain AG residue 41 MET Chi-restraints excluded: chain AG residue 117 LEU Chi-restraints excluded: chain AG residue 128 VAL Chi-restraints excluded: chain AG residue 162 HIS Chi-restraints excluded: chain 0 residue 166 TYR Chi-restraints excluded: chain 0 residue 167 LEU Chi-restraints excluded: chain 0 residue 194 SER Chi-restraints excluded: chain 0 residue 213 LYS Chi-restraints excluded: chain 1 residue 64 MET Chi-restraints excluded: chain 1 residue 74 TYR Chi-restraints excluded: chain 1 residue 166 TYR Chi-restraints excluded: chain 2 residue 165 LEU Chi-restraints excluded: chain 2 residue 186 MET Chi-restraints excluded: chain 3 residue 113 GLN Chi-restraints excluded: chain 5 residue 148 ASP Chi-restraints excluded: chain 8 residue 3 ASP Chi-restraints excluded: chain 8 residue 41 GLN Chi-restraints excluded: chain 9 residue 54 LEU Chi-restraints excluded: chain 9 residue 70 VAL Chi-restraints excluded: chain AH residue 24 LEU Chi-restraints excluded: chain AH residue 41 MET Chi-restraints excluded: chain AH residue 58 ILE Chi-restraints excluded: chain AH residue 130 ILE Chi-restraints excluded: chain AH residue 135 ASP Chi-restraints excluded: chain R residue 336 ILE Chi-restraints excluded: chain R residue 355 VAL Chi-restraints excluded: chain R residue 366 LEU Chi-restraints excluded: chain S residue 226 ASN Chi-restraints excluded: chain S residue 355 VAL Chi-restraints excluded: chain V residue 226 ASN Chi-restraints excluded: chain V residue 355 VAL Chi-restraints excluded: chain W residue 355 VAL Chi-restraints excluded: chain X residue 226 ASN Chi-restraints excluded: chain X residue 359 ILE Chi-restraints excluded: chain Y residue 224 ASN Chi-restraints excluded: chain Y residue 355 VAL Chi-restraints excluded: chain Z residue 291 ILE Chi-restraints excluded: chain Z residue 355 VAL Chi-restraints excluded: chain AL residue 33 ASN Chi-restraints excluded: chain AL residue 41 MET Chi-restraints excluded: chain AL residue 117 LEU Chi-restraints excluded: chain AL residue 154 TYR Chi-restraints excluded: chain AL residue 200 THR Chi-restraints excluded: chain AL residue 203 LYS Chi-restraints excluded: chain a residue 180 GLU Chi-restraints excluded: chain a residue 234 ILE Chi-restraints excluded: chain a residue 355 VAL Chi-restraints excluded: chain a residue 366 LEU Chi-restraints excluded: chain b residue 217 ASP Chi-restraints excluded: chain b residue 355 VAL Chi-restraints excluded: chain c residue 355 VAL Chi-restraints excluded: chain c residue 359 ILE Chi-restraints excluded: chain f residue 355 VAL Chi-restraints excluded: chain f residue 359 ILE Chi-restraints excluded: chain g residue 265 ASN Chi-restraints excluded: chain g residue 283 MET Chi-restraints excluded: chain g residue 355 VAL Chi-restraints excluded: chain h residue 355 VAL Chi-restraints excluded: chain i residue 265 ASN Chi-restraints excluded: chain i residue 355 VAL Chi-restraints excluded: chain k residue 355 VAL Chi-restraints excluded: chain n residue 355 VAL Chi-restraints excluded: chain n residue 365 TRP Chi-restraints excluded: chain p residue 73 LYS Chi-restraints excluded: chain p residue 162 HIS Chi-restraints excluded: chain q residue 154 TYR Chi-restraints excluded: chain r residue 101 GLU Chi-restraints excluded: chain r residue 113 LEU Chi-restraints excluded: chain r residue 117 LEU Chi-restraints excluded: chain s residue 95 VAL Chi-restraints excluded: chain s residue 117 LEU Chi-restraints excluded: chain s residue 177 ASP Chi-restraints excluded: chain t residue 28 ASP Chi-restraints excluded: chain t residue 39 LEU Chi-restraints excluded: chain t residue 144 LYS Chi-restraints excluded: chain v residue 120 MET Chi-restraints excluded: chain v residue 203 LYS Chi-restraints excluded: chain w residue 175 PHE Chi-restraints excluded: chain x residue 53 LYS Chi-restraints excluded: chain y residue 33 ASN Chi-restraints excluded: chain z residue 53 LYS Chi-restraints excluded: chain AK residue 119 THR Chi-restraints excluded: chain AK residue 200 THR Chi-restraints excluded: chain A residue 328 SER Chi-restraints excluded: chain A residue 511 PHE Chi-restraints excluded: chain B residue 288 HIS Chi-restraints excluded: chain B residue 308 LEU Chi-restraints excluded: chain B residue 428 ILE Chi-restraints excluded: chain C residue 68 ILE Chi-restraints excluded: chain C residue 474 ARG Chi-restraints excluded: chain C residue 511 PHE Chi-restraints excluded: chain D residue 314 ASN Chi-restraints excluded: chain D residue 503 ASN Chi-restraints excluded: chain D residue 511 PHE Chi-restraints excluded: chain F residue 81 LEU Chi-restraints excluded: chain F residue 111 VAL Chi-restraints excluded: chain F residue 288 HIS Chi-restraints excluded: chain F residue 328 SER Chi-restraints excluded: chain F residue 511 PHE Chi-restraints excluded: chain G residue 207 ILE Chi-restraints excluded: chain H residue 68 ILE Chi-restraints excluded: chain H residue 306 LEU Chi-restraints excluded: chain H residue 428 ILE Chi-restraints excluded: chain I residue 503 ASN Chi-restraints excluded: chain I residue 511 PHE Chi-restraints excluded: chain J residue 428 ILE Chi-restraints excluded: chain K residue 81 LEU Chi-restraints excluded: chain K residue 472 TYR Chi-restraints excluded: chain K residue 503 ASN Chi-restraints excluded: chain K residue 511 PHE Chi-restraints excluded: chain L residue 288 HIS Chi-restraints excluded: chain L residue 503 ASN Chi-restraints excluded: chain L residue 511 PHE Chi-restraints excluded: chain M residue 81 LEU Chi-restraints excluded: chain M residue 288 HIS Chi-restraints excluded: chain M residue 342 SER Chi-restraints excluded: chain M residue 511 PHE Chi-restraints excluded: chain N residue 81 LEU Chi-restraints excluded: chain N residue 111 VAL Chi-restraints excluded: chain N residue 117 VAL Chi-restraints excluded: chain N residue 408 THR Chi-restraints excluded: chain N residue 441 THR Chi-restraints excluded: chain N residue 511 PHE Chi-restraints excluded: chain O residue 288 HIS Chi-restraints excluded: chain O residue 409 MET Chi-restraints excluded: chain O residue 428 ILE Chi-restraints excluded: chain O residue 511 PHE Chi-restraints excluded: chain P residue 88 LEU Chi-restraints excluded: chain P residue 408 THR Chi-restraints excluded: chain P residue 410 ILE Chi-restraints excluded: chain P residue 511 PHE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1839 random chunks: chunk 928 optimal weight: 0.0010 chunk 518 optimal weight: 7.9990 chunk 1389 optimal weight: 8.9990 chunk 1137 optimal weight: 40.0000 chunk 460 optimal weight: 6.9990 chunk 1673 optimal weight: 20.0000 chunk 1807 optimal weight: 8.9990 chunk 1489 optimal weight: 9.9990 chunk 1659 optimal weight: 6.9990 chunk 570 optimal weight: 10.0000 chunk 1342 optimal weight: 6.9990 overall best weight: 5.7994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** AA 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 139 ASN ** AF 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 91 HIS 6 9 ASN ** 7 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 9 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 43 GLN AI 42 HIS E 341 GLN ** E 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 265 ASN ** e 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 209 GLN ** j 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 341 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 318 ASN ** l 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 309 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 265 ASN ** o 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 163 GLN s 115 GLN ** v 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 87 GLN ** AK 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AK 111 GLN ** AK 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 133 ASN A 135 ASN A 421 GLN D 288 HIS ** G 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 266 ASN H 288 HIS H 432 ASN I 288 HIS ** I 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 97 GLN J 266 ASN J 288 HIS ** J 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 266 ASN ** K 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 266 ASN M 421 GLN N 97 GLN N 288 HIS O 432 ASN P 87 GLN P 142 ASN Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7276 moved from start: 0.3199 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.086 150839 Z= 0.282 Angle : 0.644 12.026 204308 Z= 0.330 Chirality : 0.043 0.302 22772 Planarity : 0.004 0.056 26416 Dihedral : 4.665 69.832 20516 Min Nonbonded Distance : 2.079 Molprobity Statistics. All-atom Clashscore : 10.69 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.61 % Favored : 96.39 % Rotamer: Outliers : 2.51 % Allowed : 14.67 % Favored : 82.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.98 % 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: -1.85 (0.06), residues: 18453 helix: -1.13 (0.06), residues: 5956 sheet: -0.42 (0.07), residues: 5496 loop : -1.82 (0.07), residues: 7001 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP b 259 HIS 0.036 0.001 HISAG 162 PHE 0.028 0.001 PHE Q 45 TYR 0.029 0.001 TYR V 285 ARG 0.008 0.000 ARGAF 141 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36906 Ramachandran restraints generated. 18453 Oldfield, 0 Emsley, 18453 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36906 Ramachandran restraints generated. 18453 Oldfield, 0 Emsley, 18453 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1568 residues out of total 16028 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 399 poor density : 1169 time to evaluate : 13.457 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: AA 73 LYS cc_start: 0.8836 (tmmt) cc_final: 0.8529 (tmmt) REVERT: AB 172 LYS cc_start: 0.8600 (OUTLIER) cc_final: 0.8282 (tppt) REVERT: AC 134 ILE cc_start: 0.8586 (OUTLIER) cc_final: 0.8369 (pt) REVERT: AE 23 LEU cc_start: 0.9031 (OUTLIER) cc_final: 0.8816 (pp) REVERT: AF 119 THR cc_start: 0.9305 (p) cc_final: 0.8783 (t) REVERT: 0 61 MET cc_start: 0.8468 (mmp) cc_final: 0.8004 (mmp) REVERT: 0 185 MET cc_start: 0.8960 (mmt) cc_final: 0.8554 (mmm) REVERT: 0 220 MET cc_start: 0.7535 (tpp) cc_final: 0.7153 (tmm) REVERT: 1 29 LYS cc_start: 0.9174 (tttt) cc_final: 0.8687 (ttmm) REVERT: 1 188 MET cc_start: 0.8695 (tmm) cc_final: 0.8389 (tmm) REVERT: 1 218 GLN cc_start: 0.8392 (tm-30) cc_final: 0.8138 (tm-30) REVERT: 2 36 MET cc_start: 0.9094 (tpp) cc_final: 0.8838 (tpp) REVERT: 2 64 MET cc_start: 0.8892 (mmp) cc_final: 0.8486 (mmm) REVERT: 2 110 GLU cc_start: 0.8884 (mp0) cc_final: 0.8621 (mp0) REVERT: 2 166 TYR cc_start: 0.8486 (OUTLIER) cc_final: 0.6990 (m-10) REVERT: 2 208 TRP cc_start: 0.8740 (m100) cc_final: 0.8348 (m100) REVERT: 3 50 MET cc_start: 0.8441 (tpt) cc_final: 0.7815 (tpt) REVERT: 3 100 ARG cc_start: 0.8810 (ptm160) cc_final: 0.8578 (ptm-80) REVERT: 3 108 ASP cc_start: 0.9111 (t0) cc_final: 0.8893 (t0) REVERT: 3 185 MET cc_start: 0.6816 (ttm) cc_final: 0.6550 (ttm) REVERT: 3 220 MET cc_start: 0.7054 (tpp) cc_final: 0.6428 (tpt) REVERT: 5 209 MET cc_start: 0.8320 (mmm) cc_final: 0.8001 (mmm) REVERT: 5 237 ASP cc_start: 0.6942 (t0) cc_final: 0.6603 (t0) REVERT: 6 67 TYR cc_start: 0.8459 (m-80) cc_final: 0.8023 (m-80) REVERT: 6 79 ILE cc_start: 0.9675 (mm) cc_final: 0.9233 (tt) REVERT: 7 3 ASP cc_start: 0.8472 (p0) cc_final: 0.7740 (p0) REVERT: 7 10 LYS cc_start: 0.9492 (tppt) cc_final: 0.8904 (tptp) REVERT: 8 69 GLU cc_start: 0.7585 (pt0) cc_final: 0.7212 (mt-10) REVERT: 9 15 VAL cc_start: 0.9313 (t) cc_final: 0.9077 (p) REVERT: 9 54 LEU cc_start: 0.9185 (OUTLIER) cc_final: 0.8966 (pp) REVERT: AI 173 ASN cc_start: 0.7257 (OUTLIER) cc_final: 0.6803 (p0) REVERT: S 294 MET cc_start: 0.7022 (mmm) cc_final: 0.6644 (mmm) REVERT: T 381 MET cc_start: 0.8034 (pmm) cc_final: 0.7129 (pmm) REVERT: Y 193 MET cc_start: 0.8312 (tmm) cc_final: 0.8059 (tmm) REVERT: Z 381 MET cc_start: 0.7422 (mmm) cc_final: 0.6832 (mpp) REVERT: a 201 GLU cc_start: 0.6984 (pm20) cc_final: 0.6735 (pm20) REVERT: f 193 MET cc_start: 0.8342 (tmm) cc_final: 0.8086 (tmm) REVERT: g 294 MET cc_start: 0.7537 (mmm) cc_final: 0.6866 (mmm) REVERT: i 294 MET cc_start: 0.8296 (mmm) cc_final: 0.7665 (mmm) REVERT: o 173 ASN cc_start: 0.7421 (OUTLIER) cc_final: 0.6888 (p0) REVERT: q 120 MET cc_start: 0.6314 (mmm) cc_final: 0.6031 (mpp) REVERT: r 73 LYS cc_start: 0.8555 (OUTLIER) cc_final: 0.8116 (tptm) REVERT: t 39 LEU cc_start: 0.8869 (OUTLIER) cc_final: 0.8520 (mm) REVERT: v 73 LYS cc_start: 0.8247 (ttpp) cc_final: 0.7972 (ttpp) REVERT: w 134 ILE cc_start: 0.8275 (OUTLIER) cc_final: 0.7536 (tt) REVERT: y 92 ASP cc_start: 0.7132 (p0) cc_final: 0.6887 (p0) REVERT: y 175 PHE cc_start: 0.7510 (m-80) cc_final: 0.7261 (m-10) REVERT: z 102 LYS cc_start: 0.8148 (mttp) cc_final: 0.7793 (mtmm) REVERT: AK 187 LEU cc_start: 0.8717 (OUTLIER) cc_final: 0.8436 (pp) REVERT: A 107 MET cc_start: 0.8300 (tmm) cc_final: 0.7856 (tmm) REVERT: A 183 MET cc_start: 0.5144 (ttt) cc_final: 0.4255 (mpp) REVERT: A 409 MET cc_start: 0.5909 (tpt) cc_final: 0.5646 (tpt) REVERT: B 88 LEU cc_start: 0.7992 (OUTLIER) cc_final: 0.7786 (mm) REVERT: D 165 MET cc_start: 0.7543 (tpp) cc_final: 0.7277 (tpp) REVERT: D 166 MET cc_start: 0.7795 (mmm) cc_final: 0.7509 (mmm) REVERT: D 199 ASP cc_start: 0.6817 (p0) cc_final: 0.6601 (p0) REVERT: F 183 MET cc_start: 0.3596 (ttt) cc_final: 0.3274 (ttt) REVERT: H 199 ASP cc_start: 0.6885 (p0) cc_final: 0.6670 (p0) REVERT: K 62 MET cc_start: 0.8056 (tmm) cc_final: 0.7633 (ppp) REVERT: L 333 ASP cc_start: 0.6261 (m-30) cc_final: 0.5988 (t0) REVERT: M 165 MET cc_start: 0.8241 (mmm) cc_final: 0.8037 (mmp) REVERT: M 183 MET cc_start: 0.1964 (ttt) cc_final: 0.1689 (ttt) outliers start: 399 outliers final: 191 residues processed: 1472 average time/residue: 1.2753 time to fit residues: 3276.7427 Evaluate side-chains 1280 residues out of total 16028 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 203 poor density : 1077 time to evaluate : 13.384 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 187 LEU Chi-restraints excluded: chain AA residue 200 THR Chi-restraints excluded: chain AB residue 20 ASP Chi-restraints excluded: chain AB residue 53 LYS Chi-restraints excluded: chain AB residue 58 ILE Chi-restraints excluded: chain AB residue 95 VAL Chi-restraints excluded: chain AB residue 120 MET Chi-restraints excluded: chain AB residue 172 LYS Chi-restraints excluded: chain AC residue 24 LEU Chi-restraints excluded: chain AC residue 53 LYS Chi-restraints excluded: chain AC residue 134 ILE Chi-restraints excluded: chain AC residue 151 LEU Chi-restraints excluded: chain AD residue 53 LYS Chi-restraints excluded: chain AD residue 117 LEU Chi-restraints excluded: chain AD residue 153 VAL Chi-restraints excluded: chain AD residue 171 LEU Chi-restraints excluded: chain AD residue 178 VAL Chi-restraints excluded: chain AD residue 181 ASP Chi-restraints excluded: chain AE residue 23 LEU Chi-restraints excluded: chain AE residue 109 ILE Chi-restraints excluded: chain AE residue 113 LEU Chi-restraints excluded: chain AE residue 128 VAL Chi-restraints excluded: chain AE residue 130 ILE Chi-restraints excluded: chain AE residue 162 HIS Chi-restraints excluded: chain AE residue 164 ILE Chi-restraints excluded: chain AF residue 151 LEU Chi-restraints excluded: chain AG residue 117 LEU Chi-restraints excluded: chain AG residue 179 ASP Chi-restraints excluded: chain 0 residue 70 ASP Chi-restraints excluded: chain 0 residue 93 ASP Chi-restraints excluded: chain 0 residue 109 ARG Chi-restraints excluded: chain 0 residue 167 LEU Chi-restraints excluded: chain 0 residue 213 LYS Chi-restraints excluded: chain 1 residue 64 MET Chi-restraints excluded: chain 1 residue 74 TYR Chi-restraints excluded: chain 2 residue 97 ASP Chi-restraints excluded: chain 2 residue 165 LEU Chi-restraints excluded: chain 2 residue 166 TYR Chi-restraints excluded: chain 2 residue 186 MET Chi-restraints excluded: chain 3 residue 70 ASP Chi-restraints excluded: chain 4 residue 128 THR Chi-restraints excluded: chain 4 residue 186 MET Chi-restraints excluded: chain 5 residue 26 ILE Chi-restraints excluded: chain 5 residue 88 LEU Chi-restraints excluded: chain 5 residue 105 GLN Chi-restraints excluded: chain 5 residue 148 ASP Chi-restraints excluded: chain 8 residue 23 THR Chi-restraints excluded: chain 9 residue 2 ASP Chi-restraints excluded: chain 9 residue 54 LEU Chi-restraints excluded: chain 9 residue 70 VAL Chi-restraints excluded: chain AH residue 24 LEU Chi-restraints excluded: chain AH residue 33 ASN Chi-restraints excluded: chain AH residue 47 ASN Chi-restraints excluded: chain AH residue 130 ILE Chi-restraints excluded: chain AH residue 135 ASP Chi-restraints excluded: chain AH residue 148 LEU Chi-restraints excluded: chain AH residue 174 SER Chi-restraints excluded: chain AI residue 146 VAL Chi-restraints excluded: chain AI residue 173 ASN Chi-restraints excluded: chain E residue 215 ASP Chi-restraints excluded: chain E residue 381 MET Chi-restraints excluded: chain R residue 336 ILE Chi-restraints excluded: chain R residue 366 LEU Chi-restraints excluded: chain S residue 226 ASN Chi-restraints excluded: chain S residue 349 THR Chi-restraints excluded: chain S residue 355 VAL Chi-restraints excluded: chain T residue 333 ASP Chi-restraints excluded: chain T residue 363 ASP Chi-restraints excluded: chain U residue 223 ILE Chi-restraints excluded: chain V residue 226 ASN Chi-restraints excluded: chain V residue 336 ILE Chi-restraints excluded: chain V residue 355 VAL Chi-restraints excluded: chain W residue 257 VAL Chi-restraints excluded: chain W residue 355 VAL Chi-restraints excluded: chain X residue 226 ASN Chi-restraints excluded: chain Y residue 224 ASN Chi-restraints excluded: chain Y residue 226 ASN Chi-restraints excluded: chain Z residue 355 VAL Chi-restraints excluded: chain Z residue 363 ASP Chi-restraints excluded: chain AL residue 33 ASN Chi-restraints excluded: chain AL residue 41 MET Chi-restraints excluded: chain AL residue 146 VAL Chi-restraints excluded: chain AL residue 154 TYR Chi-restraints excluded: chain AL residue 179 ASP Chi-restraints excluded: chain AL residue 200 THR Chi-restraints excluded: chain AL residue 203 LYS Chi-restraints excluded: chain a residue 215 ASP Chi-restraints excluded: chain a residue 223 ILE Chi-restraints excluded: chain a residue 355 VAL Chi-restraints excluded: chain b residue 283 MET Chi-restraints excluded: chain b residue 324 THR Chi-restraints excluded: chain b residue 355 VAL Chi-restraints excluded: chain c residue 215 ASP Chi-restraints excluded: chain c residue 323 VAL Chi-restraints excluded: chain c residue 355 VAL Chi-restraints excluded: chain c residue 359 ILE Chi-restraints excluded: chain c residue 363 ASP Chi-restraints excluded: chain d residue 223 ILE Chi-restraints excluded: chain d residue 265 ASN Chi-restraints excluded: chain d residue 355 VAL Chi-restraints excluded: chain e residue 291 ILE Chi-restraints excluded: chain e residue 367 LYS Chi-restraints excluded: chain f residue 355 VAL Chi-restraints excluded: chain f residue 359 ILE Chi-restraints excluded: chain g residue 223 ILE Chi-restraints excluded: chain g residue 265 ASN Chi-restraints excluded: chain h residue 332 ASP Chi-restraints excluded: chain h residue 355 VAL Chi-restraints excluded: chain i residue 223 ILE Chi-restraints excluded: chain i residue 355 VAL Chi-restraints excluded: chain j residue 283 MET Chi-restraints excluded: chain j residue 323 VAL Chi-restraints excluded: chain k residue 349 THR Chi-restraints excluded: chain k residue 355 VAL Chi-restraints excluded: chain n residue 355 VAL Chi-restraints excluded: chain n residue 365 TRP Chi-restraints excluded: chain o residue 134 ILE Chi-restraints excluded: chain o residue 135 ASP Chi-restraints excluded: chain o residue 173 ASN Chi-restraints excluded: chain p residue 73 LYS Chi-restraints excluded: chain p residue 134 ILE Chi-restraints excluded: chain p residue 162 HIS Chi-restraints excluded: chain p residue 185 VAL Chi-restraints excluded: chain q residue 36 ILE Chi-restraints excluded: chain q residue 95 VAL Chi-restraints excluded: chain q residue 117 LEU Chi-restraints excluded: chain q residue 154 TYR Chi-restraints excluded: chain q residue 200 THR Chi-restraints excluded: chain r residue 73 LYS Chi-restraints excluded: chain r residue 101 GLU Chi-restraints excluded: chain r residue 113 LEU Chi-restraints excluded: chain r residue 117 LEU Chi-restraints excluded: chain r residue 203 LYS Chi-restraints excluded: chain s residue 95 VAL Chi-restraints excluded: chain s residue 120 MET Chi-restraints excluded: chain s residue 177 ASP Chi-restraints excluded: chain s residue 200 THR Chi-restraints excluded: chain t residue 28 ASP Chi-restraints excluded: chain t residue 39 LEU Chi-restraints excluded: chain t residue 134 ILE Chi-restraints excluded: chain t residue 144 LYS Chi-restraints excluded: chain v residue 120 MET Chi-restraints excluded: chain v residue 162 HIS Chi-restraints excluded: chain w residue 23 LEU Chi-restraints excluded: chain w residue 54 LEU Chi-restraints excluded: chain w residue 134 ILE Chi-restraints excluded: chain w residue 164 ILE Chi-restraints excluded: chain x residue 23 LEU Chi-restraints excluded: chain x residue 53 LYS Chi-restraints excluded: chain x residue 171 LEU Chi-restraints excluded: chain z residue 53 LYS Chi-restraints excluded: chain z residue 73 LYS Chi-restraints excluded: chain AK residue 119 THR Chi-restraints excluded: chain AK residue 154 TYR Chi-restraints excluded: chain AK residue 187 LEU Chi-restraints excluded: chain AK residue 200 THR Chi-restraints excluded: chain A residue 40 ASP Chi-restraints excluded: chain A residue 511 PHE Chi-restraints excluded: chain B residue 88 LEU Chi-restraints excluded: chain B residue 288 HIS Chi-restraints excluded: chain B residue 432 ASN Chi-restraints excluded: chain C residue 68 ILE Chi-restraints excluded: chain C residue 511 PHE Chi-restraints excluded: chain D residue 116 ASN Chi-restraints excluded: chain D residue 469 VAL Chi-restraints excluded: chain D residue 503 ASN Chi-restraints excluded: chain D residue 511 PHE Chi-restraints excluded: chain F residue 81 LEU Chi-restraints excluded: chain F residue 111 VAL Chi-restraints excluded: chain F residue 288 HIS Chi-restraints excluded: chain F residue 346 THR Chi-restraints excluded: chain F residue 409 MET Chi-restraints excluded: chain F residue 511 PHE Chi-restraints excluded: chain H residue 40 ASP Chi-restraints excluded: chain H residue 68 ILE Chi-restraints excluded: chain H residue 306 LEU Chi-restraints excluded: chain H residue 432 ASN Chi-restraints excluded: chain H residue 511 PHE Chi-restraints excluded: chain I residue 81 LEU Chi-restraints excluded: chain I residue 511 PHE Chi-restraints excluded: chain J residue 47 ASP Chi-restraints excluded: chain J residue 266 ASN Chi-restraints excluded: chain K residue 503 ASN Chi-restraints excluded: chain K residue 511 PHE Chi-restraints excluded: chain L residue 68 ILE Chi-restraints excluded: chain L residue 288 HIS Chi-restraints excluded: chain L residue 346 THR Chi-restraints excluded: chain L residue 503 ASN Chi-restraints excluded: chain L residue 511 PHE Chi-restraints excluded: chain M residue 40 ASP Chi-restraints excluded: chain M residue 81 LEU Chi-restraints excluded: chain M residue 511 PHE Chi-restraints excluded: chain N residue 81 LEU Chi-restraints excluded: chain N residue 111 VAL Chi-restraints excluded: chain N residue 117 VAL Chi-restraints excluded: chain N residue 509 ARG Chi-restraints excluded: chain N residue 511 PHE Chi-restraints excluded: chain O residue 288 HIS Chi-restraints excluded: chain O residue 511 PHE Chi-restraints excluded: chain P residue 88 LEU Chi-restraints excluded: chain P residue 346 THR Chi-restraints excluded: chain P residue 410 ILE Chi-restraints excluded: chain P residue 511 PHE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1839 random chunks: chunk 1652 optimal weight: 1.9990 chunk 1257 optimal weight: 10.0000 chunk 868 optimal weight: 5.9990 chunk 185 optimal weight: 8.9990 chunk 798 optimal weight: 2.9990 chunk 1123 optimal weight: 7.9990 chunk 1679 optimal weight: 10.0000 chunk 1777 optimal weight: 30.0000 chunk 877 optimal weight: 4.9990 chunk 1591 optimal weight: 20.0000 chunk 479 optimal weight: 8.9990 overall best weight: 4.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** AA 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 9 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 45 GLN AH 147 HIS E 341 GLN ** E 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 209 GLN ** g 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 229 ASN ** m 309 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 29 GLN ** AK 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AK 162 HIS ** A 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 398 ASN B 169 GLN C 266 ASN D 266 ASN ** G 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 398 ASN H 266 ASN H 432 ASN I 266 ASN ** I 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 266 ASN ** J 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 503 ASN ** K 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 200 GLN N 266 ASN N 398 ASN ** P 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7307 moved from start: 0.3604 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.073 150839 Z= 0.234 Angle : 0.602 11.412 204308 Z= 0.304 Chirality : 0.043 0.252 22772 Planarity : 0.004 0.056 26416 Dihedral : 4.509 68.636 20514 Min Nonbonded Distance : 2.099 Molprobity Statistics. All-atom Clashscore : 10.77 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.55 % Favored : 96.44 % Rotamer: Outliers : 2.37 % Allowed : 15.63 % Favored : 82.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.98 % 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: -1.20 (0.06), residues: 18453 helix: -0.38 (0.07), residues: 5920 sheet: -0.18 (0.07), residues: 5518 loop : -1.54 (0.07), residues: 7015 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP n 259 HIS 0.013 0.001 HIS K 288 PHE 0.022 0.001 PHE D 511 TYR 0.027 0.001 TYR m 285 ARG 0.009 0.000 ARG 6 76 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36906 Ramachandran restraints generated. 18453 Oldfield, 0 Emsley, 18453 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36906 Ramachandran restraints generated. 18453 Oldfield, 0 Emsley, 18453 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1503 residues out of total 16028 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 377 poor density : 1126 time to evaluate : 13.423 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: AD 181 ASP cc_start: 0.7525 (OUTLIER) cc_final: 0.7306 (p0) REVERT: AE 23 LEU cc_start: 0.9083 (OUTLIER) cc_final: 0.8816 (pp) REVERT: AE 173 ASN cc_start: 0.7595 (OUTLIER) cc_final: 0.7327 (p0) REVERT: AF 119 THR cc_start: 0.9263 (p) cc_final: 0.8742 (t) REVERT: 0 61 MET cc_start: 0.8567 (mmp) cc_final: 0.8059 (mmp) REVERT: 0 185 MET cc_start: 0.9057 (mmt) cc_final: 0.8651 (mmm) REVERT: 1 29 LYS cc_start: 0.9221 (tttt) cc_final: 0.8707 (tttp) REVERT: 1 185 MET cc_start: 0.8371 (mmt) cc_final: 0.8045 (mmt) REVERT: 1 187 MET cc_start: 0.8154 (mpp) cc_final: 0.7578 (mpp) REVERT: 1 218 GLN cc_start: 0.8601 (tm-30) cc_final: 0.8324 (tm-30) REVERT: 2 36 MET cc_start: 0.9077 (tpp) cc_final: 0.8822 (tpp) REVERT: 2 64 MET cc_start: 0.8936 (mmp) cc_final: 0.8514 (mmm) REVERT: 2 110 GLU cc_start: 0.8945 (mp0) cc_final: 0.8658 (mp0) REVERT: 2 166 TYR cc_start: 0.8414 (OUTLIER) cc_final: 0.6857 (m-10) REVERT: 2 171 VAL cc_start: 0.9289 (t) cc_final: 0.9000 (p) REVERT: 2 208 TRP cc_start: 0.8662 (m100) cc_final: 0.8260 (m100) REVERT: 3 100 ARG cc_start: 0.8823 (ptm160) cc_final: 0.8580 (ptm-80) REVERT: 3 188 MET cc_start: 0.8813 (tpp) cc_final: 0.8533 (tpp) REVERT: 3 208 TRP cc_start: 0.8057 (m100) cc_final: 0.7757 (m100) REVERT: 3 220 MET cc_start: 0.7140 (tpp) cc_final: 0.6498 (tpt) REVERT: 5 209 MET cc_start: 0.8342 (mmm) cc_final: 0.8022 (mmm) REVERT: 5 237 ASP cc_start: 0.7190 (t0) cc_final: 0.6703 (t0) REVERT: 6 9 ASN cc_start: 0.9000 (m-40) cc_final: 0.8654 (m-40) REVERT: 6 67 TYR cc_start: 0.8691 (m-80) cc_final: 0.8244 (m-80) REVERT: 6 79 ILE cc_start: 0.9718 (mm) cc_final: 0.9296 (tt) REVERT: 7 3 ASP cc_start: 0.8480 (p0) cc_final: 0.7699 (p0) REVERT: 7 10 LYS cc_start: 0.9456 (tppt) cc_final: 0.8937 (tptp) REVERT: 7 13 TYR cc_start: 0.9276 (t80) cc_final: 0.9032 (t80) REVERT: 7 25 VAL cc_start: 0.9506 (OUTLIER) cc_final: 0.9262 (p) REVERT: 7 36 PHE cc_start: 0.8332 (t80) cc_final: 0.7990 (t80) REVERT: 9 54 LEU cc_start: 0.9229 (OUTLIER) cc_final: 0.8917 (pp) REVERT: S 294 MET cc_start: 0.7040 (mmm) cc_final: 0.6663 (mmm) REVERT: Y 193 MET cc_start: 0.8291 (tmm) cc_final: 0.7919 (tmm) REVERT: a 294 MET cc_start: 0.7319 (mmm) cc_final: 0.6835 (mmt) REVERT: g 294 MET cc_start: 0.7617 (mmm) cc_final: 0.7020 (mmm) REVERT: j 282 LEU cc_start: 0.9116 (OUTLIER) cc_final: 0.8653 (tt) REVERT: n 193 MET cc_start: 0.7863 (tpt) cc_final: 0.7474 (tpp) REVERT: p 102 LYS cc_start: 0.8443 (ttpt) cc_final: 0.8132 (mtpp) REVERT: q 28 ASP cc_start: 0.7382 (t0) cc_final: 0.7172 (t0) REVERT: q 40 GLN cc_start: 0.6696 (OUTLIER) cc_final: 0.6428 (tt0) REVERT: q 120 MET cc_start: 0.6247 (mmm) cc_final: 0.6045 (mpp) REVERT: q 173 ASN cc_start: 0.6811 (OUTLIER) cc_final: 0.6423 (p0) REVERT: r 102 LYS cc_start: 0.7623 (pttt) cc_final: 0.7351 (pttt) REVERT: t 39 LEU cc_start: 0.8943 (OUTLIER) cc_final: 0.8499 (mm) REVERT: v 73 LYS cc_start: 0.8207 (ttpp) cc_final: 0.7849 (ttpp) REVERT: v 173 ASN cc_start: 0.7247 (OUTLIER) cc_final: 0.6888 (p0) REVERT: w 181 ASP cc_start: 0.7535 (p0) cc_final: 0.7265 (p0) REVERT: y 92 ASP cc_start: 0.7248 (p0) cc_final: 0.6868 (p0) REVERT: y 175 PHE cc_start: 0.7273 (m-80) cc_final: 0.7055 (m-10) REVERT: z 102 LYS cc_start: 0.8191 (mttp) cc_final: 0.7922 (mttp) REVERT: AK 102 LYS cc_start: 0.8029 (tptp) cc_final: 0.7789 (tptp) REVERT: AK 187 LEU cc_start: 0.8723 (OUTLIER) cc_final: 0.8455 (pp) REVERT: A 107 MET cc_start: 0.8382 (tmm) cc_final: 0.7918 (tmm) REVERT: A 183 MET cc_start: 0.5516 (ttt) cc_final: 0.4652 (mpp) REVERT: A 409 MET cc_start: 0.5496 (tpt) cc_final: 0.5227 (tpt) REVERT: D 183 MET cc_start: -0.0119 (mtp) cc_final: -0.0325 (mtp) REVERT: D 199 ASP cc_start: 0.6815 (p0) cc_final: 0.6560 (p0) REVERT: D 512 MET cc_start: 0.3310 (mpp) cc_final: 0.2714 (ptp) REVERT: F 183 MET cc_start: 0.3526 (ttt) cc_final: 0.3284 (ttt) REVERT: H 199 ASP cc_start: 0.7156 (p0) cc_final: 0.6826 (p0) REVERT: J 88 LEU cc_start: 0.8074 (OUTLIER) cc_final: 0.7661 (mm) REVERT: K 62 MET cc_start: 0.8259 (tmm) cc_final: 0.7978 (ppp) REVERT: L 103 ASP cc_start: 0.8143 (OUTLIER) cc_final: 0.6681 (p0) REVERT: L 333 ASP cc_start: 0.6437 (m-30) cc_final: 0.5999 (t0) outliers start: 377 outliers final: 203 residues processed: 1426 average time/residue: 1.2750 time to fit residues: 3170.5535 Evaluate side-chains 1279 residues out of total 16028 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 217 poor density : 1062 time to evaluate : 13.176 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 167 ILE Chi-restraints excluded: chain AA residue 187 LEU Chi-restraints excluded: chain AA residue 200 THR Chi-restraints excluded: chain AB residue 20 ASP Chi-restraints excluded: chain AB residue 53 LYS Chi-restraints excluded: chain AB residue 58 ILE Chi-restraints excluded: chain AB residue 95 VAL Chi-restraints excluded: chain AB residue 120 MET Chi-restraints excluded: chain AB residue 139 ASN Chi-restraints excluded: chain AC residue 24 LEU Chi-restraints excluded: chain AC residue 53 LYS Chi-restraints excluded: chain AC residue 117 LEU Chi-restraints excluded: chain AC residue 151 LEU Chi-restraints excluded: chain AC residue 183 ILE Chi-restraints excluded: chain AD residue 53 LYS Chi-restraints excluded: chain AD residue 117 LEU Chi-restraints excluded: chain AD residue 153 VAL Chi-restraints excluded: chain AD residue 171 LEU Chi-restraints excluded: chain AD residue 178 VAL Chi-restraints excluded: chain AD residue 181 ASP Chi-restraints excluded: chain AE residue 23 LEU Chi-restraints excluded: chain AE residue 130 ILE Chi-restraints excluded: chain AE residue 164 ILE Chi-restraints excluded: chain AE residue 173 ASN Chi-restraints excluded: chain AF residue 33 ASN Chi-restraints excluded: chain AF residue 151 LEU Chi-restraints excluded: chain AG residue 117 LEU Chi-restraints excluded: chain AG residue 173 ASN Chi-restraints excluded: chain AG residue 187 LEU Chi-restraints excluded: chain 0 residue 70 ASP Chi-restraints excluded: chain 0 residue 93 ASP Chi-restraints excluded: chain 0 residue 109 ARG Chi-restraints excluded: chain 0 residue 166 TYR Chi-restraints excluded: chain 0 residue 167 LEU Chi-restraints excluded: chain 0 residue 194 SER Chi-restraints excluded: chain 0 residue 213 LYS Chi-restraints excluded: chain 1 residue 64 MET Chi-restraints excluded: chain 1 residue 74 TYR Chi-restraints excluded: chain 2 residue 165 LEU Chi-restraints excluded: chain 2 residue 166 TYR Chi-restraints excluded: chain 2 residue 186 MET Chi-restraints excluded: chain 2 residue 209 THR Chi-restraints excluded: chain 3 residue 70 ASP Chi-restraints excluded: chain 3 residue 209 THR Chi-restraints excluded: chain 4 residue 128 THR Chi-restraints excluded: chain 4 residue 186 MET Chi-restraints excluded: chain 5 residue 148 ASP Chi-restraints excluded: chain 7 residue 25 VAL Chi-restraints excluded: chain 8 residue 23 THR Chi-restraints excluded: chain 8 residue 61 PHE Chi-restraints excluded: chain 9 residue 54 LEU Chi-restraints excluded: chain 9 residue 70 VAL Chi-restraints excluded: chain AH residue 47 ASN Chi-restraints excluded: chain AH residue 117 LEU Chi-restraints excluded: chain AH residue 130 ILE Chi-restraints excluded: chain AH residue 135 ASP Chi-restraints excluded: chain AH residue 148 LEU Chi-restraints excluded: chain AI residue 146 VAL Chi-restraints excluded: chain E residue 215 ASP Chi-restraints excluded: chain E residue 363 ASP Chi-restraints excluded: chain E residue 381 MET Chi-restraints excluded: chain R residue 336 ILE Chi-restraints excluded: chain R residue 355 VAL Chi-restraints excluded: chain R residue 366 LEU Chi-restraints excluded: chain S residue 355 VAL Chi-restraints excluded: chain T residue 257 VAL Chi-restraints excluded: chain T residue 298 THR Chi-restraints excluded: chain T residue 333 ASP Chi-restraints excluded: chain T residue 363 ASP Chi-restraints excluded: chain U residue 223 ILE Chi-restraints excluded: chain V residue 226 ASN Chi-restraints excluded: chain V residue 266 THR Chi-restraints excluded: chain V residue 355 VAL Chi-restraints excluded: chain W residue 355 VAL Chi-restraints excluded: chain X residue 226 ASN Chi-restraints excluded: chain Y residue 224 ASN Chi-restraints excluded: chain Y residue 226 ASN Chi-restraints excluded: chain Y residue 279 LEU Chi-restraints excluded: chain Z residue 355 VAL Chi-restraints excluded: chain Z residue 363 ASP Chi-restraints excluded: chain AL residue 33 ASN Chi-restraints excluded: chain AL residue 41 MET Chi-restraints excluded: chain AL residue 135 ASP Chi-restraints excluded: chain AL residue 154 TYR Chi-restraints excluded: chain AL residue 200 THR Chi-restraints excluded: chain AL residue 203 LYS Chi-restraints excluded: chain a residue 223 ILE Chi-restraints excluded: chain a residue 232 ILE Chi-restraints excluded: chain a residue 355 VAL Chi-restraints excluded: chain b residue 215 ASP Chi-restraints excluded: chain b residue 324 THR Chi-restraints excluded: chain b residue 355 VAL Chi-restraints excluded: chain c residue 174 ASP Chi-restraints excluded: chain c residue 215 ASP Chi-restraints excluded: chain c residue 355 VAL Chi-restraints excluded: chain c residue 359 ILE Chi-restraints excluded: chain d residue 223 ILE Chi-restraints excluded: chain d residue 265 ASN Chi-restraints excluded: chain d residue 336 ILE Chi-restraints excluded: chain d residue 355 VAL Chi-restraints excluded: chain f residue 355 VAL Chi-restraints excluded: chain f residue 359 ILE Chi-restraints excluded: chain f residue 363 ASP Chi-restraints excluded: chain g residue 223 ILE Chi-restraints excluded: chain g residue 265 ASN Chi-restraints excluded: chain h residue 332 ASP Chi-restraints excluded: chain h residue 355 VAL Chi-restraints excluded: chain h residue 359 ILE Chi-restraints excluded: chain i residue 223 ILE Chi-restraints excluded: chain i residue 355 VAL Chi-restraints excluded: chain j residue 282 LEU Chi-restraints excluded: chain j residue 283 MET Chi-restraints excluded: chain j residue 323 VAL Chi-restraints excluded: chain k residue 349 THR Chi-restraints excluded: chain k residue 355 VAL Chi-restraints excluded: chain l residue 326 VAL Chi-restraints excluded: chain l residue 363 ASP Chi-restraints excluded: chain n residue 355 VAL Chi-restraints excluded: chain n residue 365 TRP Chi-restraints excluded: chain p residue 73 LYS Chi-restraints excluded: chain p residue 117 LEU Chi-restraints excluded: chain p residue 162 HIS Chi-restraints excluded: chain p residue 185 VAL Chi-restraints excluded: chain q residue 40 GLN Chi-restraints excluded: chain q residue 95 VAL Chi-restraints excluded: chain q residue 117 LEU Chi-restraints excluded: chain q residue 154 TYR Chi-restraints excluded: chain q residue 173 ASN Chi-restraints excluded: chain q residue 178 VAL Chi-restraints excluded: chain r residue 101 GLU Chi-restraints excluded: chain r residue 113 LEU Chi-restraints excluded: chain r residue 117 LEU Chi-restraints excluded: chain s residue 95 VAL Chi-restraints excluded: chain s residue 117 LEU Chi-restraints excluded: chain s residue 134 ILE Chi-restraints excluded: chain s residue 177 ASP Chi-restraints excluded: chain s residue 200 THR Chi-restraints excluded: chain t residue 28 ASP Chi-restraints excluded: chain t residue 39 LEU Chi-restraints excluded: chain t residue 134 ILE Chi-restraints excluded: chain t residue 144 LYS Chi-restraints excluded: chain t residue 154 TYR Chi-restraints excluded: chain t residue 166 ASP Chi-restraints excluded: chain t residue 185 VAL Chi-restraints excluded: chain t residue 200 THR Chi-restraints excluded: chain v residue 120 MET Chi-restraints excluded: chain v residue 173 ASN Chi-restraints excluded: chain w residue 23 LEU Chi-restraints excluded: chain w residue 54 LEU Chi-restraints excluded: chain w residue 164 ILE Chi-restraints excluded: chain x residue 23 LEU Chi-restraints excluded: chain x residue 53 LYS Chi-restraints excluded: chain x residue 171 LEU Chi-restraints excluded: chain y residue 146 VAL Chi-restraints excluded: chain z residue 53 LYS Chi-restraints excluded: chain z residue 73 LYS Chi-restraints excluded: chain z residue 146 VAL Chi-restraints excluded: chain z residue 154 TYR Chi-restraints excluded: chain AK residue 154 TYR Chi-restraints excluded: chain AK residue 187 LEU Chi-restraints excluded: chain AK residue 200 THR Chi-restraints excluded: chain A residue 40 ASP Chi-restraints excluded: chain A residue 346 THR Chi-restraints excluded: chain A residue 511 PHE Chi-restraints excluded: chain B residue 502 LYS Chi-restraints excluded: chain C residue 511 PHE Chi-restraints excluded: chain D residue 399 VAL Chi-restraints excluded: chain D residue 469 VAL Chi-restraints excluded: chain D residue 503 ASN Chi-restraints excluded: chain D residue 511 PHE Chi-restraints excluded: chain F residue 68 ILE Chi-restraints excluded: chain F residue 81 LEU Chi-restraints excluded: chain F residue 84 LEU Chi-restraints excluded: chain F residue 111 VAL Chi-restraints excluded: chain F residue 409 MET Chi-restraints excluded: chain F residue 511 PHE Chi-restraints excluded: chain G residue 363 LYS Chi-restraints excluded: chain H residue 40 ASP Chi-restraints excluded: chain H residue 68 ILE Chi-restraints excluded: chain H residue 266 ASN Chi-restraints excluded: chain H residue 346 THR Chi-restraints excluded: chain H residue 397 ARG Chi-restraints excluded: chain H residue 511 PHE Chi-restraints excluded: chain H residue 523 THR Chi-restraints excluded: chain I residue 166 MET Chi-restraints excluded: chain I residue 511 PHE Chi-restraints excluded: chain J residue 40 ASP Chi-restraints excluded: chain J residue 47 ASP Chi-restraints excluded: chain J residue 88 LEU Chi-restraints excluded: chain J residue 399 VAL Chi-restraints excluded: chain J residue 412 VAL Chi-restraints excluded: chain K residue 503 ASN Chi-restraints excluded: chain K residue 512 MET Chi-restraints excluded: chain L residue 68 ILE Chi-restraints excluded: chain L residue 103 ASP Chi-restraints excluded: chain L residue 288 HIS Chi-restraints excluded: chain L residue 503 ASN Chi-restraints excluded: chain L residue 511 PHE Chi-restraints excluded: chain M residue 81 LEU Chi-restraints excluded: chain M residue 111 VAL Chi-restraints excluded: chain M residue 412 VAL Chi-restraints excluded: chain M residue 511 PHE Chi-restraints excluded: chain N residue 81 LEU Chi-restraints excluded: chain N residue 111 VAL Chi-restraints excluded: chain N residue 117 VAL Chi-restraints excluded: chain N residue 397 ARG Chi-restraints excluded: chain N residue 408 THR Chi-restraints excluded: chain N residue 441 THR Chi-restraints excluded: chain N residue 447 LEU Chi-restraints excluded: chain N residue 511 PHE Chi-restraints excluded: chain O residue 288 HIS Chi-restraints excluded: chain O residue 511 PHE Chi-restraints excluded: chain P residue 88 LEU Chi-restraints excluded: chain P residue 346 THR Chi-restraints excluded: chain P residue 408 THR Chi-restraints excluded: chain P residue 410 ILE Chi-restraints excluded: chain P residue 511 PHE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1839 random chunks: chunk 1480 optimal weight: 6.9990 chunk 1009 optimal weight: 3.9990 chunk 25 optimal weight: 4.9990 chunk 1323 optimal weight: 0.6980 chunk 733 optimal weight: 9.9990 chunk 1516 optimal weight: 1.9990 chunk 1228 optimal weight: 5.9990 chunk 2 optimal weight: 9.9990 chunk 907 optimal weight: 6.9990 chunk 1595 optimal weight: 6.9990 chunk 448 optimal weight: 9.9990 overall best weight: 3.5388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** AA 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 111 GLN ** AF 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 76 GLN ** 6 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 9 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 45 GLN E 341 GLN ** E 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 309 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 229 ASN ** T 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 356 GLN V 310 GLN ** Z 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 229 ASN ** a 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 265 ASN ** e 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 385 HIS ** j 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 309 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 249 HIS ** m 309 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 33 ASN ** x 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AK 33 ASN ** AK 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 398 ASN ** G 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 266 ASN ** I 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 87 GLN ** J 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 266 ASN ** O 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 432 ASN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7311 moved from start: 0.3851 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.067 150839 Z= 0.193 Angle : 0.589 13.427 204308 Z= 0.293 Chirality : 0.043 0.276 22772 Planarity : 0.003 0.056 26416 Dihedral : 4.382 67.497 20514 Min Nonbonded Distance : 2.127 Molprobity Statistics. All-atom Clashscore : 10.47 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.46 % Favored : 96.54 % Rotamer: Outliers : 2.18 % Allowed : 16.21 % Favored : 81.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.98 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.81 (0.06), residues: 18453 helix: 0.03 (0.07), residues: 5934 sheet: -0.03 (0.07), residues: 5528 loop : -1.35 (0.07), residues: 6991 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP b 259 HIS 0.007 0.001 HIS g 385 PHE 0.027 0.001 PHE Z 388 TYR 0.019 0.001 TYR X 285 ARG 0.011 0.000 ARG 6 76 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36906 Ramachandran restraints generated. 18453 Oldfield, 0 Emsley, 18453 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36906 Ramachandran restraints generated. 18453 Oldfield, 0 Emsley, 18453 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1473 residues out of total 16028 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 347 poor density : 1126 time to evaluate : 13.596 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: AC 115 GLN cc_start: 0.7601 (OUTLIER) cc_final: 0.7267 (tt0) REVERT: AE 23 LEU cc_start: 0.9064 (OUTLIER) cc_final: 0.8812 (pp) REVERT: AE 173 ASN cc_start: 0.7392 (OUTLIER) cc_final: 0.7172 (p0) REVERT: AF 117 LEU cc_start: 0.8426 (OUTLIER) cc_final: 0.8152 (mm) REVERT: AF 119 THR cc_start: 0.9211 (p) cc_final: 0.8724 (t) REVERT: AG 28 ASP cc_start: 0.6735 (OUTLIER) cc_final: 0.6473 (p0) REVERT: 0 61 MET cc_start: 0.8569 (mmp) cc_final: 0.8056 (mmp) REVERT: 0 185 MET cc_start: 0.9064 (mmt) cc_final: 0.8652 (mmm) REVERT: 1 29 LYS cc_start: 0.9225 (tttt) cc_final: 0.8718 (ttmm) REVERT: 1 166 TYR cc_start: 0.8132 (t80) cc_final: 0.7767 (t80) REVERT: 1 185 MET cc_start: 0.8292 (mmt) cc_final: 0.8067 (mmt) REVERT: 1 187 MET cc_start: 0.8194 (mpp) cc_final: 0.7898 (mpp) REVERT: 1 218 GLN cc_start: 0.8603 (tm-30) cc_final: 0.8384 (tm-30) REVERT: 2 36 MET cc_start: 0.9085 (tpp) cc_final: 0.8833 (tpp) REVERT: 2 64 MET cc_start: 0.8937 (mmp) cc_final: 0.8506 (mmm) REVERT: 2 110 GLU cc_start: 0.8934 (mp0) cc_final: 0.8642 (mp0) REVERT: 2 166 TYR cc_start: 0.8346 (OUTLIER) cc_final: 0.6905 (m-10) REVERT: 2 208 TRP cc_start: 0.8738 (m100) cc_final: 0.8396 (m100) REVERT: 3 50 MET cc_start: 0.8359 (tpt) cc_final: 0.7642 (tpt) REVERT: 3 108 ASP cc_start: 0.8946 (t0) cc_final: 0.8742 (t0) REVERT: 3 156 LYS cc_start: 0.9201 (ttmt) cc_final: 0.8999 (tppt) REVERT: 3 208 TRP cc_start: 0.8234 (m100) cc_final: 0.7925 (m100) REVERT: 5 209 MET cc_start: 0.8704 (mmm) cc_final: 0.8422 (mmm) REVERT: 5 237 ASP cc_start: 0.7299 (t0) cc_final: 0.7001 (t0) REVERT: 6 9 ASN cc_start: 0.8969 (m-40) cc_final: 0.8673 (m-40) REVERT: 6 10 LYS cc_start: 0.9346 (tptt) cc_final: 0.9137 (tppt) REVERT: 6 67 TYR cc_start: 0.8517 (m-80) cc_final: 0.8085 (m-80) REVERT: 6 79 ILE cc_start: 0.9722 (mm) cc_final: 0.9300 (tt) REVERT: 7 3 ASP cc_start: 0.8438 (p0) cc_final: 0.7675 (p0) REVERT: 7 10 LYS cc_start: 0.9449 (tppt) cc_final: 0.8951 (tptp) REVERT: 7 36 PHE cc_start: 0.8553 (t80) cc_final: 0.8102 (t80) REVERT: 9 45 GLN cc_start: 0.8433 (mm-40) cc_final: 0.8228 (mm-40) REVERT: 9 74 TYR cc_start: 0.8891 (t80) cc_final: 0.8437 (t80) REVERT: AI 173 ASN cc_start: 0.7257 (OUTLIER) cc_final: 0.6798 (p0) REVERT: S 294 MET cc_start: 0.6953 (mmm) cc_final: 0.6591 (mmm) REVERT: V 294 MET cc_start: 0.7457 (mmm) cc_final: 0.7002 (mmm) REVERT: Y 193 MET cc_start: 0.8299 (tmm) cc_final: 0.7838 (tmm) REVERT: d 381 MET cc_start: 0.7376 (mmm) cc_final: 0.7024 (tpp) REVERT: g 294 MET cc_start: 0.7830 (mmm) cc_final: 0.7184 (mmm) REVERT: j 282 LEU cc_start: 0.9067 (OUTLIER) cc_final: 0.8667 (tt) REVERT: n 193 MET cc_start: 0.7807 (tpt) cc_final: 0.7522 (tpt) REVERT: n 359 ILE cc_start: 0.8370 (OUTLIER) cc_final: 0.8116 (mm) REVERT: o 173 ASN cc_start: 0.7783 (OUTLIER) cc_final: 0.7199 (p0) REVERT: p 102 LYS cc_start: 0.8427 (ttpt) cc_final: 0.8159 (mtpp) REVERT: q 40 GLN cc_start: 0.6723 (OUTLIER) cc_final: 0.6480 (tt0) REVERT: q 173 ASN cc_start: 0.6827 (OUTLIER) cc_final: 0.6444 (p0) REVERT: r 102 LYS cc_start: 0.7460 (pttt) cc_final: 0.7169 (pttt) REVERT: t 34 GLU cc_start: 0.7512 (tp30) cc_final: 0.7202 (tp30) REVERT: t 39 LEU cc_start: 0.8948 (OUTLIER) cc_final: 0.8538 (mm) REVERT: u 92 ASP cc_start: 0.8015 (p0) cc_final: 0.7518 (p0) REVERT: v 73 LYS cc_start: 0.8176 (ttpp) cc_final: 0.7870 (ttpp) REVERT: v 173 ASN cc_start: 0.7083 (OUTLIER) cc_final: 0.6852 (p0) REVERT: w 181 ASP cc_start: 0.7603 (p0) cc_final: 0.7329 (p0) REVERT: y 92 ASP cc_start: 0.7255 (p0) cc_final: 0.6914 (p0) REVERT: y 175 PHE cc_start: 0.7268 (m-80) cc_final: 0.6977 (m-10) REVERT: z 102 LYS cc_start: 0.8195 (mttp) cc_final: 0.7828 (mtmm) REVERT: AK 187 LEU cc_start: 0.8684 (OUTLIER) cc_final: 0.8384 (pp) REVERT: A 107 MET cc_start: 0.8383 (tmm) cc_final: 0.7880 (tmm) REVERT: A 183 MET cc_start: 0.5523 (ttt) cc_final: 0.4639 (mpp) REVERT: B 183 MET cc_start: 0.4297 (OUTLIER) cc_final: 0.3783 (mmm) REVERT: D 183 MET cc_start: 0.1205 (mtp) cc_final: 0.0861 (mtp) REVERT: D 199 ASP cc_start: 0.6632 (p0) cc_final: 0.6072 (p0) REVERT: D 512 MET cc_start: 0.3144 (mpp) cc_final: 0.2909 (ptp) REVERT: F 88 LEU cc_start: 0.7154 (OUTLIER) cc_final: 0.6953 (mm) REVERT: F 107 MET cc_start: 0.8107 (tmm) cc_final: 0.7599 (tmm) REVERT: G 88 LEU cc_start: 0.7059 (mp) cc_final: 0.6808 (mp) REVERT: G 183 MET cc_start: 0.1188 (OUTLIER) cc_final: 0.0929 (mtt) REVERT: H 199 ASP cc_start: 0.7100 (p0) cc_final: 0.6845 (p0) REVERT: J 49 MET cc_start: 0.7845 (mmm) cc_final: 0.7485 (mmp) REVERT: J 88 LEU cc_start: 0.8116 (OUTLIER) cc_final: 0.7737 (mm) REVERT: K 62 MET cc_start: 0.8314 (tmm) cc_final: 0.8038 (ppp) REVERT: L 333 ASP cc_start: 0.6478 (OUTLIER) cc_final: 0.6062 (t0) REVERT: M 512 MET cc_start: 0.2764 (mmm) cc_final: 0.2524 (mmm) REVERT: N 107 MET cc_start: 0.8259 (tmm) cc_final: 0.7535 (tmm) outliers start: 347 outliers final: 221 residues processed: 1393 average time/residue: 1.2613 time to fit residues: 3058.0900 Evaluate side-chains 1282 residues out of total 16028 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 241 poor density : 1041 time to evaluate : 12.391 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 187 LEU Chi-restraints excluded: chain AA residue 200 THR Chi-restraints excluded: chain AB residue 53 LYS Chi-restraints excluded: chain AB residue 58 ILE Chi-restraints excluded: chain AB residue 95 VAL Chi-restraints excluded: chain AB residue 120 MET Chi-restraints excluded: chain AB residue 139 ASN Chi-restraints excluded: chain AB residue 181 ASP Chi-restraints excluded: chain AC residue 24 LEU Chi-restraints excluded: chain AC residue 53 LYS Chi-restraints excluded: chain AC residue 115 GLN Chi-restraints excluded: chain AC residue 117 LEU Chi-restraints excluded: chain AC residue 151 LEU Chi-restraints excluded: chain AC residue 183 ILE Chi-restraints excluded: chain AD residue 53 LYS Chi-restraints excluded: chain AD residue 117 LEU Chi-restraints excluded: chain AD residue 153 VAL Chi-restraints excluded: chain AD residue 171 LEU Chi-restraints excluded: chain AD residue 178 VAL Chi-restraints excluded: chain AE residue 23 LEU Chi-restraints excluded: chain AE residue 109 ILE Chi-restraints excluded: chain AE residue 130 ILE Chi-restraints excluded: chain AE residue 146 VAL Chi-restraints excluded: chain AE residue 164 ILE Chi-restraints excluded: chain AE residue 173 ASN Chi-restraints excluded: chain AF residue 23 LEU Chi-restraints excluded: chain AF residue 117 LEU Chi-restraints excluded: chain AF residue 120 MET Chi-restraints excluded: chain AF residue 151 LEU Chi-restraints excluded: chain AF residue 178 VAL Chi-restraints excluded: chain AG residue 28 ASP Chi-restraints excluded: chain AG residue 117 LEU Chi-restraints excluded: chain AG residue 173 ASN Chi-restraints excluded: chain AG residue 187 LEU Chi-restraints excluded: chain 0 residue 70 ASP Chi-restraints excluded: chain 0 residue 93 ASP Chi-restraints excluded: chain 0 residue 109 ARG Chi-restraints excluded: chain 0 residue 166 TYR Chi-restraints excluded: chain 0 residue 167 LEU Chi-restraints excluded: chain 0 residue 194 SER Chi-restraints excluded: chain 0 residue 213 LYS Chi-restraints excluded: chain 1 residue 152 LEU Chi-restraints excluded: chain 2 residue 165 LEU Chi-restraints excluded: chain 2 residue 166 TYR Chi-restraints excluded: chain 2 residue 209 THR Chi-restraints excluded: chain 3 residue 70 ASP Chi-restraints excluded: chain 3 residue 209 THR Chi-restraints excluded: chain 4 residue 186 MET Chi-restraints excluded: chain 5 residue 88 LEU Chi-restraints excluded: chain 5 residue 105 GLN Chi-restraints excluded: chain 5 residue 148 ASP Chi-restraints excluded: chain 8 residue 23 THR Chi-restraints excluded: chain 8 residue 61 PHE Chi-restraints excluded: chain 9 residue 70 VAL Chi-restraints excluded: chain AH residue 47 ASN Chi-restraints excluded: chain AH residue 117 LEU Chi-restraints excluded: chain AH residue 130 ILE Chi-restraints excluded: chain AH residue 135 ASP Chi-restraints excluded: chain AH residue 148 LEU Chi-restraints excluded: chain AI residue 146 VAL Chi-restraints excluded: chain AI residue 173 ASN Chi-restraints excluded: chain E residue 215 ASP Chi-restraints excluded: chain E residue 363 ASP Chi-restraints excluded: chain E residue 381 MET Chi-restraints excluded: chain R residue 336 ILE Chi-restraints excluded: chain R residue 355 VAL Chi-restraints excluded: chain S residue 215 ASP Chi-restraints excluded: chain S residue 355 VAL Chi-restraints excluded: chain T residue 257 VAL Chi-restraints excluded: chain T residue 333 ASP Chi-restraints excluded: chain T residue 363 ASP Chi-restraints excluded: chain U residue 223 ILE Chi-restraints excluded: chain V residue 355 VAL Chi-restraints excluded: chain W residue 257 VAL Chi-restraints excluded: chain W residue 355 VAL Chi-restraints excluded: chain X residue 226 ASN Chi-restraints excluded: chain X residue 232 ILE Chi-restraints excluded: chain Y residue 224 ASN Chi-restraints excluded: chain Y residue 226 ASN Chi-restraints excluded: chain Y residue 279 LEU Chi-restraints excluded: chain Z residue 355 VAL Chi-restraints excluded: chain Z residue 363 ASP Chi-restraints excluded: chain AL residue 33 ASN Chi-restraints excluded: chain AL residue 154 TYR Chi-restraints excluded: chain AL residue 200 THR Chi-restraints excluded: chain a residue 203 ASP Chi-restraints excluded: chain a residue 223 ILE Chi-restraints excluded: chain a residue 232 ILE Chi-restraints excluded: chain a residue 355 VAL Chi-restraints excluded: chain b residue 215 ASP Chi-restraints excluded: chain b residue 291 ILE Chi-restraints excluded: chain b residue 355 VAL Chi-restraints excluded: chain c residue 215 ASP Chi-restraints excluded: chain c residue 355 VAL Chi-restraints excluded: chain c residue 359 ILE Chi-restraints excluded: chain c residue 363 ASP Chi-restraints excluded: chain d residue 223 ILE Chi-restraints excluded: chain d residue 265 ASN Chi-restraints excluded: chain d residue 336 ILE Chi-restraints excluded: chain d residue 355 VAL Chi-restraints excluded: chain d residue 363 ASP Chi-restraints excluded: chain f residue 355 VAL Chi-restraints excluded: chain f residue 359 ILE Chi-restraints excluded: chain f residue 363 ASP Chi-restraints excluded: chain g residue 265 ASN Chi-restraints excluded: chain h residue 355 VAL Chi-restraints excluded: chain h residue 359 ILE Chi-restraints excluded: chain i residue 223 ILE Chi-restraints excluded: chain i residue 355 VAL Chi-restraints excluded: chain i residue 381 MET Chi-restraints excluded: chain j residue 282 LEU Chi-restraints excluded: chain j residue 283 MET Chi-restraints excluded: chain j residue 323 VAL Chi-restraints excluded: chain j residue 355 VAL Chi-restraints excluded: chain k residue 355 VAL Chi-restraints excluded: chain l residue 326 VAL Chi-restraints excluded: chain l residue 363 ASP Chi-restraints excluded: chain m residue 265 ASN Chi-restraints excluded: chain n residue 355 VAL Chi-restraints excluded: chain n residue 359 ILE Chi-restraints excluded: chain n residue 365 TRP Chi-restraints excluded: chain o residue 134 ILE Chi-restraints excluded: chain o residue 135 ASP Chi-restraints excluded: chain o residue 173 ASN Chi-restraints excluded: chain p residue 41 MET Chi-restraints excluded: chain p residue 73 LYS Chi-restraints excluded: chain p residue 117 LEU Chi-restraints excluded: chain p residue 162 HIS Chi-restraints excluded: chain p residue 185 VAL Chi-restraints excluded: chain q residue 40 GLN Chi-restraints excluded: chain q residue 95 VAL Chi-restraints excluded: chain q residue 154 TYR Chi-restraints excluded: chain q residue 173 ASN Chi-restraints excluded: chain q residue 178 VAL Chi-restraints excluded: chain r residue 113 LEU Chi-restraints excluded: chain r residue 117 LEU Chi-restraints excluded: chain s residue 95 VAL Chi-restraints excluded: chain s residue 117 LEU Chi-restraints excluded: chain s residue 134 ILE Chi-restraints excluded: chain s residue 177 ASP Chi-restraints excluded: chain s residue 200 THR Chi-restraints excluded: chain t residue 28 ASP Chi-restraints excluded: chain t residue 39 LEU Chi-restraints excluded: chain t residue 117 LEU Chi-restraints excluded: chain t residue 144 LYS Chi-restraints excluded: chain t residue 154 TYR Chi-restraints excluded: chain t residue 166 ASP Chi-restraints excluded: chain t residue 177 ASP Chi-restraints excluded: chain t residue 185 VAL Chi-restraints excluded: chain t residue 200 THR Chi-restraints excluded: chain u residue 187 LEU Chi-restraints excluded: chain v residue 146 VAL Chi-restraints excluded: chain v residue 162 HIS Chi-restraints excluded: chain v residue 173 ASN Chi-restraints excluded: chain w residue 23 LEU Chi-restraints excluded: chain w residue 54 LEU Chi-restraints excluded: chain w residue 164 ILE Chi-restraints excluded: chain x residue 23 LEU Chi-restraints excluded: chain x residue 53 LYS Chi-restraints excluded: chain x residue 171 LEU Chi-restraints excluded: chain y residue 146 VAL Chi-restraints excluded: chain z residue 53 LYS Chi-restraints excluded: chain z residue 73 LYS Chi-restraints excluded: chain z residue 146 VAL Chi-restraints excluded: chain AK residue 119 THR Chi-restraints excluded: chain AK residue 187 LEU Chi-restraints excluded: chain AK residue 200 THR Chi-restraints excluded: chain A residue 40 ASP Chi-restraints excluded: chain A residue 346 THR Chi-restraints excluded: chain A residue 399 VAL Chi-restraints excluded: chain A residue 447 LEU Chi-restraints excluded: chain A residue 511 PHE Chi-restraints excluded: chain B residue 49 MET Chi-restraints excluded: chain B residue 183 MET Chi-restraints excluded: chain B residue 346 THR Chi-restraints excluded: chain B residue 502 LYS Chi-restraints excluded: chain C residue 88 LEU Chi-restraints excluded: chain C residue 399 VAL Chi-restraints excluded: chain D residue 116 ASN Chi-restraints excluded: chain D residue 399 VAL Chi-restraints excluded: chain D residue 447 LEU Chi-restraints excluded: chain D residue 469 VAL Chi-restraints excluded: chain D residue 503 ASN Chi-restraints excluded: chain D residue 511 PHE Chi-restraints excluded: chain F residue 81 LEU Chi-restraints excluded: chain F residue 84 LEU Chi-restraints excluded: chain F residue 88 LEU Chi-restraints excluded: chain F residue 111 VAL Chi-restraints excluded: chain F residue 346 THR Chi-restraints excluded: chain F residue 397 ARG Chi-restraints excluded: chain F residue 399 VAL Chi-restraints excluded: chain F residue 409 MET Chi-restraints excluded: chain G residue 183 MET Chi-restraints excluded: chain G residue 363 LYS Chi-restraints excluded: chain G residue 409 MET Chi-restraints excluded: chain G residue 469 VAL Chi-restraints excluded: chain H residue 40 ASP Chi-restraints excluded: chain H residue 68 ILE Chi-restraints excluded: chain H residue 266 ASN Chi-restraints excluded: chain H residue 306 LEU Chi-restraints excluded: chain H residue 346 THR Chi-restraints excluded: chain H residue 397 ARG Chi-restraints excluded: chain H residue 511 PHE Chi-restraints excluded: chain H residue 523 THR Chi-restraints excluded: chain I residue 166 MET Chi-restraints excluded: chain J residue 40 ASP Chi-restraints excluded: chain J residue 47 ASP Chi-restraints excluded: chain J residue 88 LEU Chi-restraints excluded: chain J residue 266 ASN Chi-restraints excluded: chain J residue 412 VAL Chi-restraints excluded: chain J residue 554 LEU Chi-restraints excluded: chain K residue 266 ASN Chi-restraints excluded: chain K residue 503 ASN Chi-restraints excluded: chain K residue 511 PHE Chi-restraints excluded: chain L residue 68 ILE Chi-restraints excluded: chain L residue 288 HIS Chi-restraints excluded: chain L residue 333 ASP Chi-restraints excluded: chain L residue 346 THR Chi-restraints excluded: chain L residue 511 PHE Chi-restraints excluded: chain M residue 40 ASP Chi-restraints excluded: chain M residue 81 LEU Chi-restraints excluded: chain M residue 111 VAL Chi-restraints excluded: chain M residue 292 MET Chi-restraints excluded: chain M residue 397 ARG Chi-restraints excluded: chain M residue 410 ILE Chi-restraints excluded: chain M residue 511 PHE Chi-restraints excluded: chain N residue 81 LEU Chi-restraints excluded: chain N residue 111 VAL Chi-restraints excluded: chain N residue 117 VAL Chi-restraints excluded: chain N residue 266 ASN Chi-restraints excluded: chain N residue 397 ARG Chi-restraints excluded: chain N residue 447 LEU Chi-restraints excluded: chain N residue 511 PHE Chi-restraints excluded: chain O residue 166 MET Chi-restraints excluded: chain O residue 288 HIS Chi-restraints excluded: chain O residue 511 PHE Chi-restraints excluded: chain P residue 91 ILE Chi-restraints excluded: chain P residue 346 THR Chi-restraints excluded: chain P residue 410 ILE Chi-restraints excluded: chain P residue 432 ASN Chi-restraints excluded: chain P residue 511 PHE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1839 random chunks: chunk 598 optimal weight: 0.0570 chunk 1600 optimal weight: 0.0770 chunk 351 optimal weight: 8.9990 chunk 1043 optimal weight: 5.9990 chunk 438 optimal weight: 4.9990 chunk 1779 optimal weight: 30.0000 chunk 1477 optimal weight: 8.9990 chunk 823 optimal weight: 10.0000 chunk 147 optimal weight: 5.9990 chunk 588 optimal weight: 6.9990 chunk 934 optimal weight: 1.9990 overall best weight: 2.6262 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AA 29 GLN ** AC 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 9 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 45 GLN ** 9 9 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 309 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 319 HIS d 265 ASN ** e 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 356 GLN h 310 GLN ** j 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 309 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 209 GLN l 229 ASN l 385 HIS m 249 HIS ** o 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 162 HIS ** AK 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 432 ASN ** G 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 266 ASN I 432 ASN J 432 ASN ** K 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 398 ASN ** K 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 437 GLN P 266 ASN P 432 ASN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7307 moved from start: 0.4056 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.063 150839 Z= 0.166 Angle : 0.584 15.591 204308 Z= 0.288 Chirality : 0.043 0.288 22772 Planarity : 0.003 0.057 26416 Dihedral : 4.275 66.014 20514 Min Nonbonded Distance : 2.130 Molprobity Statistics. All-atom Clashscore : 10.15 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.35 % Favored : 96.64 % Rotamer: Outliers : 2.02 % Allowed : 16.85 % Favored : 81.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.98 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.50 (0.06), residues: 18453 helix: 0.39 (0.07), residues: 5920 sheet: 0.08 (0.07), residues: 5518 loop : -1.20 (0.07), residues: 7015 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP c 259 HIS 0.007 0.001 HISAL 42 PHE 0.018 0.001 PHE 9 49 TYR 0.021 0.001 TYR m 285 ARG 0.011 0.000 ARG 6 76 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36906 Ramachandran restraints generated. 18453 Oldfield, 0 Emsley, 18453 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36906 Ramachandran restraints generated. 18453 Oldfield, 0 Emsley, 18453 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1422 residues out of total 16028 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 321 poor density : 1101 time to evaluate : 13.550 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: AC 115 GLN cc_start: 0.7584 (OUTLIER) cc_final: 0.7350 (tt0) REVERT: AE 23 LEU cc_start: 0.9074 (OUTLIER) cc_final: 0.8862 (pp) REVERT: AE 173 ASN cc_start: 0.7401 (OUTLIER) cc_final: 0.7181 (p0) REVERT: AF 117 LEU cc_start: 0.8441 (OUTLIER) cc_final: 0.8164 (mm) REVERT: AF 119 THR cc_start: 0.9184 (p) cc_final: 0.8705 (t) REVERT: 0 61 MET cc_start: 0.8629 (mmp) cc_final: 0.8111 (mmp) REVERT: 0 185 MET cc_start: 0.9092 (mmt) cc_final: 0.8650 (mmm) REVERT: 1 29 LYS cc_start: 0.9235 (tttt) cc_final: 0.8720 (ttmm) REVERT: 1 166 TYR cc_start: 0.8064 (t80) cc_final: 0.7781 (t80) REVERT: 1 187 MET cc_start: 0.8177 (mpp) cc_final: 0.7924 (mpp) REVERT: 1 218 GLN cc_start: 0.8612 (tm-30) cc_final: 0.8391 (tm-30) REVERT: 2 64 MET cc_start: 0.8930 (mmp) cc_final: 0.8507 (mmm) REVERT: 2 110 GLU cc_start: 0.8939 (mp0) cc_final: 0.8612 (mp0) REVERT: 2 208 TRP cc_start: 0.8672 (m100) cc_final: 0.8388 (m100) REVERT: 3 50 MET cc_start: 0.8122 (tpt) cc_final: 0.7442 (tpt) REVERT: 3 156 LYS cc_start: 0.9175 (ttmt) cc_final: 0.8600 (mmtp) REVERT: 3 187 MET cc_start: 0.8216 (mmm) cc_final: 0.7946 (mmm) REVERT: 3 208 TRP cc_start: 0.8219 (m100) cc_final: 0.7967 (m100) REVERT: 3 220 MET cc_start: 0.7379 (tpp) cc_final: 0.6706 (tpt) REVERT: 5 209 MET cc_start: 0.8689 (mmm) cc_final: 0.8392 (mmm) REVERT: 5 237 ASP cc_start: 0.7322 (t0) cc_final: 0.6995 (t0) REVERT: 6 9 ASN cc_start: 0.8988 (m-40) cc_final: 0.8677 (m-40) REVERT: 6 67 TYR cc_start: 0.8517 (m-80) cc_final: 0.8081 (m-80) REVERT: 6 79 ILE cc_start: 0.9716 (mm) cc_final: 0.9285 (tt) REVERT: 7 3 ASP cc_start: 0.8446 (p0) cc_final: 0.7864 (p0) REVERT: 7 13 TYR cc_start: 0.9253 (t80) cc_final: 0.8979 (t80) REVERT: 7 36 PHE cc_start: 0.8550 (t80) cc_final: 0.8102 (t80) REVERT: AI 117 LEU cc_start: 0.8464 (mm) cc_final: 0.8093 (mm) REVERT: AI 120 MET cc_start: 0.7134 (mpp) cc_final: 0.6363 (ptp) REVERT: AI 173 ASN cc_start: 0.7167 (OUTLIER) cc_final: 0.6713 (p0) REVERT: S 250 PHE cc_start: 0.7652 (m-80) cc_final: 0.7424 (m-80) REVERT: S 294 MET cc_start: 0.7283 (mmm) cc_final: 0.6928 (mmm) REVERT: V 294 MET cc_start: 0.7413 (mmm) cc_final: 0.7120 (mmm) REVERT: Y 193 MET cc_start: 0.8413 (tmm) cc_final: 0.8013 (tmm) REVERT: AL 28 ASP cc_start: 0.6707 (OUTLIER) cc_final: 0.6012 (p0) REVERT: a 294 MET cc_start: 0.7359 (mmm) cc_final: 0.6672 (mmm) REVERT: a 366 LEU cc_start: 0.8841 (OUTLIER) cc_final: 0.8549 (pp) REVERT: b 193 MET cc_start: 0.7516 (tpp) cc_final: 0.7272 (tpp) REVERT: c 283 MET cc_start: 0.7257 (mpp) cc_final: 0.7022 (mpp) REVERT: d 381 MET cc_start: 0.7217 (mmm) cc_final: 0.6950 (tpp) REVERT: g 294 MET cc_start: 0.7842 (mmm) cc_final: 0.7201 (mmm) REVERT: j 282 LEU cc_start: 0.9022 (OUTLIER) cc_final: 0.8637 (tt) REVERT: n 193 MET cc_start: 0.7802 (tpt) cc_final: 0.7549 (tpt) REVERT: n 359 ILE cc_start: 0.8468 (OUTLIER) cc_final: 0.8189 (mm) REVERT: o 173 ASN cc_start: 0.7813 (OUTLIER) cc_final: 0.7322 (p0) REVERT: p 102 LYS cc_start: 0.8493 (ttpt) cc_final: 0.8158 (mtpp) REVERT: q 40 GLN cc_start: 0.6615 (OUTLIER) cc_final: 0.6377 (tt0) REVERT: q 173 ASN cc_start: 0.6829 (OUTLIER) cc_final: 0.6462 (p0) REVERT: r 102 LYS cc_start: 0.7459 (pttt) cc_final: 0.7154 (pttt) REVERT: t 128 VAL cc_start: 0.8686 (OUTLIER) cc_final: 0.8392 (p) REVERT: v 73 LYS cc_start: 0.8319 (ttpp) cc_final: 0.7994 (ttpp) REVERT: v 173 ASN cc_start: 0.6871 (OUTLIER) cc_final: 0.6561 (p0) REVERT: w 181 ASP cc_start: 0.7680 (p0) cc_final: 0.7404 (p0) REVERT: x 94 LEU cc_start: 0.8640 (OUTLIER) cc_final: 0.8410 (pp) REVERT: y 92 ASP cc_start: 0.7269 (p0) cc_final: 0.6894 (p0) REVERT: y 175 PHE cc_start: 0.7244 (m-80) cc_final: 0.7007 (m-10) REVERT: AJ 102 LYS cc_start: 0.8266 (mtmm) cc_final: 0.7728 (mtmm) REVERT: AK 187 LEU cc_start: 0.8623 (OUTLIER) cc_final: 0.8288 (pp) REVERT: A 107 MET cc_start: 0.8456 (tmm) cc_final: 0.7960 (tmm) REVERT: A 183 MET cc_start: 0.5567 (ttt) cc_final: 0.4765 (mpp) REVERT: D 199 ASP cc_start: 0.6630 (p0) cc_final: 0.6131 (p0) REVERT: F 88 LEU cc_start: 0.7501 (OUTLIER) cc_final: 0.7272 (mm) REVERT: G 183 MET cc_start: 0.3342 (OUTLIER) cc_final: 0.3030 (mtt) REVERT: H 199 ASP cc_start: 0.7047 (p0) cc_final: 0.6793 (p0) REVERT: J 49 MET cc_start: 0.7810 (mmm) cc_final: 0.7450 (mmp) REVERT: J 88 LEU cc_start: 0.8056 (OUTLIER) cc_final: 0.7696 (mm) REVERT: K 62 MET cc_start: 0.8315 (tmm) cc_final: 0.8047 (ppp) REVERT: L 333 ASP cc_start: 0.6505 (m-30) cc_final: 0.6051 (t0) REVERT: M 512 MET cc_start: 0.2703 (mmm) cc_final: 0.2463 (mmm) outliers start: 321 outliers final: 222 residues processed: 1347 average time/residue: 1.2889 time to fit residues: 3040.5341 Evaluate side-chains 1282 residues out of total 16028 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 241 poor density : 1041 time to evaluate : 13.175 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 187 LEU Chi-restraints excluded: chain AA residue 200 THR Chi-restraints excluded: chain AB residue 53 LYS Chi-restraints excluded: chain AB residue 58 ILE Chi-restraints excluded: chain AB residue 95 VAL Chi-restraints excluded: chain AB residue 181 ASP Chi-restraints excluded: chain AC residue 24 LEU Chi-restraints excluded: chain AC residue 53 LYS Chi-restraints excluded: chain AC residue 115 GLN Chi-restraints excluded: chain AC residue 117 LEU Chi-restraints excluded: chain AC residue 151 LEU Chi-restraints excluded: chain AD residue 53 LYS Chi-restraints excluded: chain AD residue 117 LEU Chi-restraints excluded: chain AD residue 153 VAL Chi-restraints excluded: chain AD residue 154 TYR Chi-restraints excluded: chain AD residue 171 LEU Chi-restraints excluded: chain AE residue 23 LEU Chi-restraints excluded: chain AE residue 117 LEU Chi-restraints excluded: chain AE residue 146 VAL Chi-restraints excluded: chain AE residue 162 HIS Chi-restraints excluded: chain AE residue 173 ASN Chi-restraints excluded: chain AF residue 23 LEU Chi-restraints excluded: chain AF residue 33 ASN Chi-restraints excluded: chain AF residue 117 LEU Chi-restraints excluded: chain AF residue 151 LEU Chi-restraints excluded: chain AF residue 178 VAL Chi-restraints excluded: chain AG residue 117 LEU Chi-restraints excluded: chain AG residue 173 ASN Chi-restraints excluded: chain AG residue 187 LEU Chi-restraints excluded: chain 0 residue 70 ASP Chi-restraints excluded: chain 0 residue 109 ARG Chi-restraints excluded: chain 0 residue 166 TYR Chi-restraints excluded: chain 0 residue 167 LEU Chi-restraints excluded: chain 0 residue 213 LYS Chi-restraints excluded: chain 1 residue 74 TYR Chi-restraints excluded: chain 1 residue 152 LEU Chi-restraints excluded: chain 1 residue 220 MET Chi-restraints excluded: chain 1 residue 221 ASP Chi-restraints excluded: chain 2 residue 209 THR Chi-restraints excluded: chain 3 residue 70 ASP Chi-restraints excluded: chain 3 residue 209 THR Chi-restraints excluded: chain 4 residue 186 MET Chi-restraints excluded: chain 4 residue 211 LEU Chi-restraints excluded: chain 5 residue 105 GLN Chi-restraints excluded: chain 5 residue 148 ASP Chi-restraints excluded: chain 8 residue 23 THR Chi-restraints excluded: chain 8 residue 61 PHE Chi-restraints excluded: chain AH residue 47 ASN Chi-restraints excluded: chain AH residue 117 LEU Chi-restraints excluded: chain AH residue 130 ILE Chi-restraints excluded: chain AH residue 135 ASP Chi-restraints excluded: chain AH residue 148 LEU Chi-restraints excluded: chain AI residue 146 VAL Chi-restraints excluded: chain AI residue 173 ASN Chi-restraints excluded: chain E residue 215 ASP Chi-restraints excluded: chain E residue 363 ASP Chi-restraints excluded: chain E residue 381 MET Chi-restraints excluded: chain R residue 336 ILE Chi-restraints excluded: chain R residue 355 VAL Chi-restraints excluded: chain S residue 355 VAL Chi-restraints excluded: chain T residue 257 VAL Chi-restraints excluded: chain T residue 333 ASP Chi-restraints excluded: chain T residue 359 ILE Chi-restraints excluded: chain T residue 363 ASP Chi-restraints excluded: chain U residue 223 ILE Chi-restraints excluded: chain V residue 355 VAL Chi-restraints excluded: chain W residue 257 VAL Chi-restraints excluded: chain W residue 355 VAL Chi-restraints excluded: chain X residue 226 ASN Chi-restraints excluded: chain Y residue 224 ASN Chi-restraints excluded: chain Y residue 226 ASN Chi-restraints excluded: chain Y residue 279 LEU Chi-restraints excluded: chain Z residue 355 VAL Chi-restraints excluded: chain Z residue 363 ASP Chi-restraints excluded: chain AL residue 28 ASP Chi-restraints excluded: chain AL residue 33 ASN Chi-restraints excluded: chain AL residue 135 ASP Chi-restraints excluded: chain AL residue 154 TYR Chi-restraints excluded: chain AL residue 200 THR Chi-restraints excluded: chain a residue 223 ILE Chi-restraints excluded: chain a residue 232 ILE Chi-restraints excluded: chain a residue 355 VAL Chi-restraints excluded: chain a residue 366 LEU Chi-restraints excluded: chain b residue 215 ASP Chi-restraints excluded: chain b residue 283 MET Chi-restraints excluded: chain b residue 291 ILE Chi-restraints excluded: chain b residue 324 THR Chi-restraints excluded: chain b residue 349 THR Chi-restraints excluded: chain b residue 355 VAL Chi-restraints excluded: chain c residue 174 ASP Chi-restraints excluded: chain c residue 215 ASP Chi-restraints excluded: chain c residue 265 ASN Chi-restraints excluded: chain c residue 355 VAL Chi-restraints excluded: chain c residue 359 ILE Chi-restraints excluded: chain c residue 363 ASP Chi-restraints excluded: chain d residue 223 ILE Chi-restraints excluded: chain d residue 336 ILE Chi-restraints excluded: chain d residue 355 VAL Chi-restraints excluded: chain d residue 363 ASP Chi-restraints excluded: chain f residue 355 VAL Chi-restraints excluded: chain f residue 363 ASP Chi-restraints excluded: chain g residue 265 ASN Chi-restraints excluded: chain g residue 363 ASP Chi-restraints excluded: chain g residue 381 MET Chi-restraints excluded: chain g residue 382 SER Chi-restraints excluded: chain h residue 355 VAL Chi-restraints excluded: chain i residue 223 ILE Chi-restraints excluded: chain i residue 355 VAL Chi-restraints excluded: chain j residue 282 LEU Chi-restraints excluded: chain j residue 283 MET Chi-restraints excluded: chain j residue 323 VAL Chi-restraints excluded: chain k residue 349 THR Chi-restraints excluded: chain k residue 355 VAL Chi-restraints excluded: chain l residue 326 VAL Chi-restraints excluded: chain l residue 363 ASP Chi-restraints excluded: chain m residue 265 ASN Chi-restraints excluded: chain n residue 355 VAL Chi-restraints excluded: chain n residue 359 ILE Chi-restraints excluded: chain n residue 365 TRP Chi-restraints excluded: chain o residue 173 ASN Chi-restraints excluded: chain p residue 41 MET Chi-restraints excluded: chain p residue 73 LYS Chi-restraints excluded: chain p residue 117 LEU Chi-restraints excluded: chain p residue 162 HIS Chi-restraints excluded: chain p residue 185 VAL Chi-restraints excluded: chain q residue 40 GLN Chi-restraints excluded: chain q residue 154 TYR Chi-restraints excluded: chain q residue 173 ASN Chi-restraints excluded: chain q residue 178 VAL Chi-restraints excluded: chain r residue 113 LEU Chi-restraints excluded: chain r residue 117 LEU Chi-restraints excluded: chain s residue 95 VAL Chi-restraints excluded: chain s residue 117 LEU Chi-restraints excluded: chain s residue 134 ILE Chi-restraints excluded: chain s residue 200 THR Chi-restraints excluded: chain t residue 28 ASP Chi-restraints excluded: chain t residue 117 LEU Chi-restraints excluded: chain t residue 128 VAL Chi-restraints excluded: chain t residue 144 LYS Chi-restraints excluded: chain t residue 154 TYR Chi-restraints excluded: chain t residue 166 ASP Chi-restraints excluded: chain t residue 177 ASP Chi-restraints excluded: chain t residue 185 VAL Chi-restraints excluded: chain t residue 200 THR Chi-restraints excluded: chain u residue 154 TYR Chi-restraints excluded: chain u residue 187 LEU Chi-restraints excluded: chain v residue 146 VAL Chi-restraints excluded: chain v residue 173 ASN Chi-restraints excluded: chain w residue 23 LEU Chi-restraints excluded: chain w residue 54 LEU Chi-restraints excluded: chain w residue 164 ILE Chi-restraints excluded: chain x residue 53 LYS Chi-restraints excluded: chain x residue 94 LEU Chi-restraints excluded: chain x residue 117 LEU Chi-restraints excluded: chain x residue 154 TYR Chi-restraints excluded: chain x residue 171 LEU Chi-restraints excluded: chain y residue 146 VAL Chi-restraints excluded: chain z residue 53 LYS Chi-restraints excluded: chain z residue 73 LYS Chi-restraints excluded: chain z residue 146 VAL Chi-restraints excluded: chain AK residue 119 THR Chi-restraints excluded: chain AK residue 187 LEU Chi-restraints excluded: chain AK residue 200 THR Chi-restraints excluded: chain A residue 346 THR Chi-restraints excluded: chain A residue 432 ASN Chi-restraints excluded: chain A residue 511 PHE Chi-restraints excluded: chain B residue 49 MET Chi-restraints excluded: chain B residue 310 ILE Chi-restraints excluded: chain B residue 346 THR Chi-restraints excluded: chain C residue 88 LEU Chi-restraints excluded: chain D residue 88 LEU Chi-restraints excluded: chain D residue 116 ASN Chi-restraints excluded: chain D residue 447 LEU Chi-restraints excluded: chain D residue 469 VAL Chi-restraints excluded: chain D residue 503 ASN Chi-restraints excluded: chain D residue 511 PHE Chi-restraints excluded: chain F residue 81 LEU Chi-restraints excluded: chain F residue 84 LEU Chi-restraints excluded: chain F residue 88 LEU Chi-restraints excluded: chain F residue 111 VAL Chi-restraints excluded: chain F residue 118 SER Chi-restraints excluded: chain F residue 292 MET Chi-restraints excluded: chain F residue 328 SER Chi-restraints excluded: chain F residue 346 THR Chi-restraints excluded: chain F residue 397 ARG Chi-restraints excluded: chain F residue 399 VAL Chi-restraints excluded: chain F residue 409 MET Chi-restraints excluded: chain G residue 183 MET Chi-restraints excluded: chain G residue 363 LYS Chi-restraints excluded: chain G residue 409 MET Chi-restraints excluded: chain G residue 469 VAL Chi-restraints excluded: chain H residue 40 ASP Chi-restraints excluded: chain H residue 68 ILE Chi-restraints excluded: chain H residue 84 LEU Chi-restraints excluded: chain H residue 306 LEU Chi-restraints excluded: chain H residue 346 THR Chi-restraints excluded: chain H residue 397 ARG Chi-restraints excluded: chain H residue 511 PHE Chi-restraints excluded: chain H residue 523 THR Chi-restraints excluded: chain I residue 266 ASN Chi-restraints excluded: chain I residue 346 THR Chi-restraints excluded: chain I residue 432 ASN Chi-restraints excluded: chain I residue 511 PHE Chi-restraints excluded: chain J residue 47 ASP Chi-restraints excluded: chain J residue 88 LEU Chi-restraints excluded: chain J residue 399 VAL Chi-restraints excluded: chain J residue 412 VAL Chi-restraints excluded: chain J residue 432 ASN Chi-restraints excluded: chain J residue 523 THR Chi-restraints excluded: chain K residue 266 ASN Chi-restraints excluded: chain K residue 346 THR Chi-restraints excluded: chain K residue 503 ASN Chi-restraints excluded: chain K residue 511 PHE Chi-restraints excluded: chain L residue 68 ILE Chi-restraints excluded: chain L residue 288 HIS Chi-restraints excluded: chain L residue 346 THR Chi-restraints excluded: chain L residue 399 VAL Chi-restraints excluded: chain L residue 503 ASN Chi-restraints excluded: chain L residue 510 VAL Chi-restraints excluded: chain L residue 511 PHE Chi-restraints excluded: chain M residue 40 ASP Chi-restraints excluded: chain M residue 81 LEU Chi-restraints excluded: chain M residue 111 VAL Chi-restraints excluded: chain M residue 288 HIS Chi-restraints excluded: chain M residue 292 MET Chi-restraints excluded: chain M residue 397 ARG Chi-restraints excluded: chain M residue 511 PHE Chi-restraints excluded: chain N residue 81 LEU Chi-restraints excluded: chain N residue 111 VAL Chi-restraints excluded: chain N residue 116 ASN Chi-restraints excluded: chain N residue 117 VAL Chi-restraints excluded: chain N residue 397 ARG Chi-restraints excluded: chain N residue 441 THR Chi-restraints excluded: chain N residue 447 LEU Chi-restraints excluded: chain N residue 509 ARG Chi-restraints excluded: chain N residue 511 PHE Chi-restraints excluded: chain O residue 288 HIS Chi-restraints excluded: chain O residue 511 PHE Chi-restraints excluded: chain P residue 346 THR Chi-restraints excluded: chain P residue 410 ILE Chi-restraints excluded: chain P residue 511 PHE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1839 random chunks: chunk 1715 optimal weight: 50.0000 chunk 200 optimal weight: 10.0000 chunk 1013 optimal weight: 0.9990 chunk 1299 optimal weight: 5.9990 chunk 1006 optimal weight: 6.9990 chunk 1497 optimal weight: 5.9990 chunk 993 optimal weight: 20.0000 chunk 1772 optimal weight: 8.9990 chunk 1109 optimal weight: 7.9990 chunk 1080 optimal weight: 7.9990 chunk 818 optimal weight: 7.9990 overall best weight: 5.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AA 162 HIS ** AC 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 42 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AC 139 ASN ** AF 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AF 76 GLN ** 6 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 9 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 45 GLN ** E 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 309 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 209 GLN ** T 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 265 ASN ** Z 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 309 GLN ** a 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 265 ASN e 209 GLN ** e 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 309 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 341 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 229 ASN ** l 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 209 GLN ** m 309 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 139 ASN ** v 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 129 HIS ** AK 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 432 ASN ** K 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 432 ASN ** O 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7388 moved from start: 0.4413 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.079 150839 Z= 0.264 Angle : 0.637 14.532 204308 Z= 0.317 Chirality : 0.043 0.338 22772 Planarity : 0.004 0.058 26416 Dihedral : 4.340 59.996 20514 Min Nonbonded Distance : 2.093 Molprobity Statistics. All-atom Clashscore : 12.19 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.81 % Favored : 96.18 % Rotamer: Outliers : 2.29 % Allowed : 16.88 % Favored : 80.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.98 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.30 (0.06), residues: 18453 helix: 0.65 (0.07), residues: 5897 sheet: 0.13 (0.07), residues: 5486 loop : -1.10 (0.07), residues: 7070 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.001 TRP e 259 HIS 0.012 0.001 HISAL 42 PHE 0.021 0.001 PHE 9 49 TYR 0.018 0.001 TYR a 347 ARG 0.014 0.000 ARG n 348 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36906 Ramachandran restraints generated. 18453 Oldfield, 0 Emsley, 18453 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36906 Ramachandran restraints generated. 18453 Oldfield, 0 Emsley, 18453 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1403 residues out of total 16028 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 365 poor density : 1038 time to evaluate : 13.488 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: AC 115 GLN cc_start: 0.7654 (OUTLIER) cc_final: 0.7409 (tt0) REVERT: AE 23 LEU cc_start: 0.9088 (OUTLIER) cc_final: 0.8875 (pp) REVERT: AE 173 ASN cc_start: 0.7491 (OUTLIER) cc_final: 0.7235 (p0) REVERT: AF 117 LEU cc_start: 0.8627 (OUTLIER) cc_final: 0.8323 (mm) REVERT: 0 61 MET cc_start: 0.8692 (mmp) cc_final: 0.8154 (mmp) REVERT: 0 185 MET cc_start: 0.9097 (mmt) cc_final: 0.8630 (mmm) REVERT: 1 29 LYS cc_start: 0.9283 (tttt) cc_final: 0.8794 (ttmm) REVERT: 1 38 ARG cc_start: 0.9024 (ttp-170) cc_final: 0.8537 (ttm-80) REVERT: 1 166 TYR cc_start: 0.8161 (t80) cc_final: 0.7925 (t80) REVERT: 1 185 MET cc_start: 0.8555 (mmt) cc_final: 0.8105 (tpp) REVERT: 1 187 MET cc_start: 0.8058 (mpp) cc_final: 0.7778 (mpp) REVERT: 1 218 GLN cc_start: 0.8662 (tm-30) cc_final: 0.8412 (tm-30) REVERT: 2 64 MET cc_start: 0.9008 (mmp) cc_final: 0.8580 (mmm) REVERT: 2 110 GLU cc_start: 0.8776 (mp0) cc_final: 0.8424 (mp0) REVERT: 2 166 TYR cc_start: 0.8326 (OUTLIER) cc_final: 0.7391 (m-10) REVERT: 3 50 MET cc_start: 0.8040 (tpt) cc_final: 0.7410 (tpt) REVERT: 3 99 TYR cc_start: 0.9237 (t80) cc_final: 0.8932 (t80) REVERT: 3 108 ASP cc_start: 0.9034 (t0) cc_final: 0.8747 (t0) REVERT: 3 113 GLN cc_start: 0.8549 (tp-100) cc_final: 0.7054 (tp-100) REVERT: 3 156 LYS cc_start: 0.9238 (ttmt) cc_final: 0.8829 (mmtp) REVERT: 3 220 MET cc_start: 0.7393 (tpp) cc_final: 0.6782 (tpt) REVERT: 4 133 ARG cc_start: 0.8288 (tmm160) cc_final: 0.7888 (tmm160) REVERT: 5 152 LYS cc_start: 0.9474 (mmmt) cc_final: 0.9003 (mmtm) REVERT: 6 9 ASN cc_start: 0.9009 (m-40) cc_final: 0.8703 (m-40) REVERT: 6 67 TYR cc_start: 0.8633 (m-80) cc_final: 0.8214 (m-80) REVERT: 6 79 ILE cc_start: 0.9712 (mm) cc_final: 0.9323 (tt) REVERT: 7 3 ASP cc_start: 0.8497 (p0) cc_final: 0.7912 (p0) REVERT: 7 36 PHE cc_start: 0.8508 (t80) cc_final: 0.8126 (t80) REVERT: AI 173 ASN cc_start: 0.7195 (OUTLIER) cc_final: 0.6578 (p0) REVERT: Q 47 ASP cc_start: 0.8261 (p0) cc_final: 0.7627 (p0) REVERT: S 250 PHE cc_start: 0.7717 (m-80) cc_final: 0.7483 (m-80) REVERT: S 294 MET cc_start: 0.7422 (mmm) cc_final: 0.7062 (mmm) REVERT: Y 193 MET cc_start: 0.8214 (tmm) cc_final: 0.7857 (tmm) REVERT: Z 389 PRO cc_start: 0.9143 (Cg_exo) cc_final: 0.8834 (Cg_endo) REVERT: a 366 LEU cc_start: 0.8916 (OUTLIER) cc_final: 0.8611 (pp) REVERT: g 294 MET cc_start: 0.7913 (mmm) cc_final: 0.7255 (mmm) REVERT: j 282 LEU cc_start: 0.9056 (OUTLIER) cc_final: 0.8714 (tt) REVERT: m 193 MET cc_start: 0.7802 (mmm) cc_final: 0.7537 (tpp) REVERT: n 193 MET cc_start: 0.7898 (tpt) cc_final: 0.7625 (tpt) REVERT: n 359 ILE cc_start: 0.8405 (OUTLIER) cc_final: 0.8098 (mm) REVERT: o 173 ASN cc_start: 0.7852 (OUTLIER) cc_final: 0.7290 (p0) REVERT: p 102 LYS cc_start: 0.8564 (ttpt) cc_final: 0.8261 (mtpp) REVERT: p 154 TYR cc_start: 0.6909 (OUTLIER) cc_final: 0.6135 (m-10) REVERT: q 173 ASN cc_start: 0.7012 (OUTLIER) cc_final: 0.6560 (p0) REVERT: r 102 LYS cc_start: 0.7683 (pttt) cc_final: 0.7374 (pttt) REVERT: v 73 LYS cc_start: 0.8397 (ttpp) cc_final: 0.8096 (ttpp) REVERT: v 88 MET cc_start: 0.7181 (mmp) cc_final: 0.6933 (mmp) REVERT: v 173 ASN cc_start: 0.7834 (OUTLIER) cc_final: 0.7619 (p0) REVERT: w 181 ASP cc_start: 0.8021 (p0) cc_final: 0.7664 (p0) REVERT: x 94 LEU cc_start: 0.8518 (OUTLIER) cc_final: 0.8283 (pp) REVERT: y 73 LYS cc_start: 0.8503 (tptm) cc_final: 0.8294 (tptm) REVERT: y 175 PHE cc_start: 0.7265 (m-80) cc_final: 0.7017 (m-80) REVERT: AJ 102 LYS cc_start: 0.8280 (mtmm) cc_final: 0.7709 (mtmm) REVERT: AK 187 LEU cc_start: 0.8635 (OUTLIER) cc_final: 0.8324 (pp) REVERT: A 107 MET cc_start: 0.8534 (tmm) cc_final: 0.8176 (tmm) REVERT: A 183 MET cc_start: 0.5604 (ttt) cc_final: 0.4833 (mpp) REVERT: B 183 MET cc_start: 0.3838 (tpp) cc_final: 0.3613 (mmm) REVERT: D 199 ASP cc_start: 0.6919 (p0) cc_final: 0.6694 (p0) REVERT: F 49 MET cc_start: 0.6994 (mmm) cc_final: 0.6507 (mmm) REVERT: F 88 LEU cc_start: 0.7037 (OUTLIER) cc_final: 0.6821 (mm) REVERT: G 183 MET cc_start: 0.3440 (OUTLIER) cc_final: 0.3136 (mtt) REVERT: H 199 ASP cc_start: 0.7046 (p0) cc_final: 0.6787 (p0) REVERT: J 49 MET cc_start: 0.7770 (mmm) cc_final: 0.7036 (mmp) REVERT: J 88 LEU cc_start: 0.8215 (OUTLIER) cc_final: 0.7828 (mm) REVERT: K 62 MET cc_start: 0.8388 (tmm) cc_final: 0.8130 (ppp) REVERT: L 333 ASP cc_start: 0.6292 (OUTLIER) cc_final: 0.5866 (t0) outliers start: 365 outliers final: 265 residues processed: 1323 average time/residue: 1.2712 time to fit residues: 2945.7072 Evaluate side-chains 1282 residues out of total 16028 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 284 poor density : 998 time to evaluate : 13.305 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 167 ILE Chi-restraints excluded: chain AA residue 187 LEU Chi-restraints excluded: chain AA residue 200 THR Chi-restraints excluded: chain AB residue 53 LYS Chi-restraints excluded: chain AB residue 95 VAL Chi-restraints excluded: chain AB residue 120 MET Chi-restraints excluded: chain AB residue 181 ASP Chi-restraints excluded: chain AC residue 24 LEU Chi-restraints excluded: chain AC residue 53 LYS Chi-restraints excluded: chain AC residue 115 GLN Chi-restraints excluded: chain AC residue 117 LEU Chi-restraints excluded: chain AC residue 151 LEU Chi-restraints excluded: chain AD residue 53 LYS Chi-restraints excluded: chain AD residue 153 VAL Chi-restraints excluded: chain AD residue 154 TYR Chi-restraints excluded: chain AD residue 171 LEU Chi-restraints excluded: chain AD residue 178 VAL Chi-restraints excluded: chain AE residue 23 LEU Chi-restraints excluded: chain AE residue 117 LEU Chi-restraints excluded: chain AE residue 146 VAL Chi-restraints excluded: chain AE residue 162 HIS Chi-restraints excluded: chain AE residue 164 ILE Chi-restraints excluded: chain AE residue 173 ASN Chi-restraints excluded: chain AF residue 23 LEU Chi-restraints excluded: chain AF residue 117 LEU Chi-restraints excluded: chain AF residue 178 VAL Chi-restraints excluded: chain AG residue 117 LEU Chi-restraints excluded: chain AG residue 144 LYS Chi-restraints excluded: chain AG residue 166 ASP Chi-restraints excluded: chain AG residue 173 ASN Chi-restraints excluded: chain AG residue 187 LEU Chi-restraints excluded: chain 0 residue 70 ASP Chi-restraints excluded: chain 0 residue 109 ARG Chi-restraints excluded: chain 0 residue 166 TYR Chi-restraints excluded: chain 0 residue 167 LEU Chi-restraints excluded: chain 0 residue 213 LYS Chi-restraints excluded: chain 1 residue 152 LEU Chi-restraints excluded: chain 1 residue 220 MET Chi-restraints excluded: chain 1 residue 221 ASP Chi-restraints excluded: chain 2 residue 165 LEU Chi-restraints excluded: chain 2 residue 166 TYR Chi-restraints excluded: chain 2 residue 171 VAL Chi-restraints excluded: chain 2 residue 194 SER Chi-restraints excluded: chain 2 residue 209 THR Chi-restraints excluded: chain 3 residue 70 ASP Chi-restraints excluded: chain 3 residue 209 THR Chi-restraints excluded: chain 3 residue 218 GLN Chi-restraints excluded: chain 4 residue 186 MET Chi-restraints excluded: chain 4 residue 211 LEU Chi-restraints excluded: chain 5 residue 105 GLN Chi-restraints excluded: chain 5 residue 148 ASP Chi-restraints excluded: chain 5 residue 186 SER Chi-restraints excluded: chain 7 residue 60 LEU Chi-restraints excluded: chain 8 residue 23 THR Chi-restraints excluded: chain 8 residue 61 PHE Chi-restraints excluded: chain 9 residue 2 ASP Chi-restraints excluded: chain 9 residue 70 VAL Chi-restraints excluded: chain AH residue 47 ASN Chi-restraints excluded: chain AH residue 117 LEU Chi-restraints excluded: chain AH residue 130 ILE Chi-restraints excluded: chain AH residue 135 ASP Chi-restraints excluded: chain AH residue 148 LEU Chi-restraints excluded: chain AI residue 102 LYS Chi-restraints excluded: chain AI residue 146 VAL Chi-restraints excluded: chain AI residue 166 ASP Chi-restraints excluded: chain AI residue 173 ASN Chi-restraints excluded: chain E residue 363 ASP Chi-restraints excluded: chain E residue 381 MET Chi-restraints excluded: chain Q residue 91 ILE Chi-restraints excluded: chain R residue 336 ILE Chi-restraints excluded: chain R residue 355 VAL Chi-restraints excluded: chain S residue 215 ASP Chi-restraints excluded: chain S residue 355 VAL Chi-restraints excluded: chain T residue 257 VAL Chi-restraints excluded: chain T residue 298 THR Chi-restraints excluded: chain T residue 333 ASP Chi-restraints excluded: chain T residue 363 ASP Chi-restraints excluded: chain U residue 223 ILE Chi-restraints excluded: chain U residue 359 ILE Chi-restraints excluded: chain V residue 266 THR Chi-restraints excluded: chain V residue 355 VAL Chi-restraints excluded: chain W residue 223 ILE Chi-restraints excluded: chain W residue 257 VAL Chi-restraints excluded: chain W residue 355 VAL Chi-restraints excluded: chain X residue 232 ILE Chi-restraints excluded: chain Y residue 224 ASN Chi-restraints excluded: chain Y residue 226 ASN Chi-restraints excluded: chain Z residue 355 VAL Chi-restraints excluded: chain Z residue 363 ASP Chi-restraints excluded: chain AL residue 33 ASN Chi-restraints excluded: chain AL residue 135 ASP Chi-restraints excluded: chain AL residue 154 TYR Chi-restraints excluded: chain AL residue 200 THR Chi-restraints excluded: chain AL residue 203 LYS Chi-restraints excluded: chain a residue 203 ASP Chi-restraints excluded: chain a residue 223 ILE Chi-restraints excluded: chain a residue 232 ILE Chi-restraints excluded: chain a residue 355 VAL Chi-restraints excluded: chain a residue 366 LEU Chi-restraints excluded: chain b residue 215 ASP Chi-restraints excluded: chain b residue 275 LEU Chi-restraints excluded: chain b residue 283 MET Chi-restraints excluded: chain b residue 324 THR Chi-restraints excluded: chain b residue 349 THR Chi-restraints excluded: chain b residue 355 VAL Chi-restraints excluded: chain b residue 359 ILE Chi-restraints excluded: chain c residue 174 ASP Chi-restraints excluded: chain c residue 215 ASP Chi-restraints excluded: chain c residue 265 ASN Chi-restraints excluded: chain c residue 355 VAL Chi-restraints excluded: chain c residue 359 ILE Chi-restraints excluded: chain c residue 363 ASP Chi-restraints excluded: chain d residue 223 ILE Chi-restraints excluded: chain d residue 336 ILE Chi-restraints excluded: chain d residue 355 VAL Chi-restraints excluded: chain d residue 363 ASP Chi-restraints excluded: chain f residue 355 VAL Chi-restraints excluded: chain f residue 359 ILE Chi-restraints excluded: chain f residue 363 ASP Chi-restraints excluded: chain g residue 265 ASN Chi-restraints excluded: chain g residue 291 ILE Chi-restraints excluded: chain g residue 344 ASP Chi-restraints excluded: chain g residue 363 ASP Chi-restraints excluded: chain g residue 366 LEU Chi-restraints excluded: chain h residue 355 VAL Chi-restraints excluded: chain h residue 359 ILE Chi-restraints excluded: chain i residue 223 ILE Chi-restraints excluded: chain i residue 355 VAL Chi-restraints excluded: chain j residue 282 LEU Chi-restraints excluded: chain j residue 323 VAL Chi-restraints excluded: chain j residue 355 VAL Chi-restraints excluded: chain k residue 349 THR Chi-restraints excluded: chain k residue 355 VAL Chi-restraints excluded: chain l residue 229 ASN Chi-restraints excluded: chain l residue 326 VAL Chi-restraints excluded: chain l residue 363 ASP Chi-restraints excluded: chain m residue 265 ASN Chi-restraints excluded: chain n residue 355 VAL Chi-restraints excluded: chain n residue 359 ILE Chi-restraints excluded: chain n residue 365 TRP Chi-restraints excluded: chain o residue 134 ILE Chi-restraints excluded: chain o residue 135 ASP Chi-restraints excluded: chain o residue 173 ASN Chi-restraints excluded: chain p residue 73 LYS Chi-restraints excluded: chain p residue 117 LEU Chi-restraints excluded: chain p residue 154 TYR Chi-restraints excluded: chain p residue 162 HIS Chi-restraints excluded: chain p residue 166 ASP Chi-restraints excluded: chain p residue 185 VAL Chi-restraints excluded: chain q residue 36 ILE Chi-restraints excluded: chain q residue 95 VAL Chi-restraints excluded: chain q residue 154 TYR Chi-restraints excluded: chain q residue 173 ASN Chi-restraints excluded: chain q residue 178 VAL Chi-restraints excluded: chain q residue 200 THR Chi-restraints excluded: chain r residue 113 LEU Chi-restraints excluded: chain r residue 117 LEU Chi-restraints excluded: chain s residue 95 VAL Chi-restraints excluded: chain s residue 117 LEU Chi-restraints excluded: chain s residue 134 ILE Chi-restraints excluded: chain t residue 28 ASP Chi-restraints excluded: chain t residue 117 LEU Chi-restraints excluded: chain t residue 144 LYS Chi-restraints excluded: chain t residue 154 TYR Chi-restraints excluded: chain t residue 166 ASP Chi-restraints excluded: chain t residue 185 VAL Chi-restraints excluded: chain t residue 200 THR Chi-restraints excluded: chain u residue 120 MET Chi-restraints excluded: chain u residue 154 TYR Chi-restraints excluded: chain v residue 120 MET Chi-restraints excluded: chain v residue 162 HIS Chi-restraints excluded: chain v residue 166 ASP Chi-restraints excluded: chain v residue 173 ASN Chi-restraints excluded: chain w residue 23 LEU Chi-restraints excluded: chain w residue 54 LEU Chi-restraints excluded: chain w residue 164 ILE Chi-restraints excluded: chain w residue 175 PHE Chi-restraints excluded: chain x residue 23 LEU Chi-restraints excluded: chain x residue 53 LYS Chi-restraints excluded: chain x residue 94 LEU Chi-restraints excluded: chain x residue 117 LEU Chi-restraints excluded: chain x residue 171 LEU Chi-restraints excluded: chain y residue 146 VAL Chi-restraints excluded: chain y residue 181 ASP Chi-restraints excluded: chain z residue 53 LYS Chi-restraints excluded: chain z residue 73 LYS Chi-restraints excluded: chain z residue 146 VAL Chi-restraints excluded: chain z residue 185 VAL Chi-restraints excluded: chain AJ residue 53 LYS Chi-restraints excluded: chain AK residue 119 THR Chi-restraints excluded: chain AK residue 187 LEU Chi-restraints excluded: chain AK residue 200 THR Chi-restraints excluded: chain A residue 40 ASP Chi-restraints excluded: chain A residue 346 THR Chi-restraints excluded: chain A residue 399 VAL Chi-restraints excluded: chain A residue 432 ASN Chi-restraints excluded: chain A residue 511 PHE Chi-restraints excluded: chain B residue 49 MET Chi-restraints excluded: chain B residue 310 ILE Chi-restraints excluded: chain B residue 346 THR Chi-restraints excluded: chain C residue 88 LEU Chi-restraints excluded: chain C residue 363 LYS Chi-restraints excluded: chain C residue 399 VAL Chi-restraints excluded: chain D residue 88 LEU Chi-restraints excluded: chain D residue 116 ASN Chi-restraints excluded: chain D residue 399 VAL Chi-restraints excluded: chain D residue 412 VAL Chi-restraints excluded: chain D residue 447 LEU Chi-restraints excluded: chain D residue 503 ASN Chi-restraints excluded: chain D residue 511 PHE Chi-restraints excluded: chain F residue 40 ASP Chi-restraints excluded: chain F residue 68 ILE Chi-restraints excluded: chain F residue 81 LEU Chi-restraints excluded: chain F residue 84 LEU Chi-restraints excluded: chain F residue 88 LEU Chi-restraints excluded: chain F residue 111 VAL Chi-restraints excluded: chain F residue 118 SER Chi-restraints excluded: chain F residue 292 MET Chi-restraints excluded: chain F residue 328 SER Chi-restraints excluded: chain F residue 346 THR Chi-restraints excluded: chain F residue 397 ARG Chi-restraints excluded: chain F residue 399 VAL Chi-restraints excluded: chain F residue 444 VAL Chi-restraints excluded: chain G residue 74 PHE Chi-restraints excluded: chain G residue 183 MET Chi-restraints excluded: chain G residue 363 LYS Chi-restraints excluded: chain G residue 409 MET Chi-restraints excluded: chain G residue 469 VAL Chi-restraints excluded: chain H residue 40 ASP Chi-restraints excluded: chain H residue 68 ILE Chi-restraints excluded: chain H residue 84 LEU Chi-restraints excluded: chain H residue 306 LEU Chi-restraints excluded: chain H residue 346 THR Chi-restraints excluded: chain H residue 397 ARG Chi-restraints excluded: chain H residue 399 VAL Chi-restraints excluded: chain H residue 424 MET Chi-restraints excluded: chain H residue 511 PHE Chi-restraints excluded: chain H residue 523 THR Chi-restraints excluded: chain I residue 166 MET Chi-restraints excluded: chain I residue 266 ASN Chi-restraints excluded: chain I residue 346 THR Chi-restraints excluded: chain J residue 40 ASP Chi-restraints excluded: chain J residue 88 LEU Chi-restraints excluded: chain J residue 399 VAL Chi-restraints excluded: chain J residue 412 VAL Chi-restraints excluded: chain J residue 523 THR Chi-restraints excluded: chain J residue 554 LEU Chi-restraints excluded: chain K residue 266 ASN Chi-restraints excluded: chain K residue 346 THR Chi-restraints excluded: chain K residue 503 ASN Chi-restraints excluded: chain K residue 511 PHE Chi-restraints excluded: chain L residue 68 ILE Chi-restraints excluded: chain L residue 288 HIS Chi-restraints excluded: chain L residue 333 ASP Chi-restraints excluded: chain L residue 346 THR Chi-restraints excluded: chain L residue 399 VAL Chi-restraints excluded: chain L residue 503 ASN Chi-restraints excluded: chain L residue 511 PHE Chi-restraints excluded: chain M residue 40 ASP Chi-restraints excluded: chain M residue 81 LEU Chi-restraints excluded: chain M residue 111 VAL Chi-restraints excluded: chain M residue 288 HIS Chi-restraints excluded: chain M residue 292 MET Chi-restraints excluded: chain M residue 397 ARG Chi-restraints excluded: chain M residue 511 PHE Chi-restraints excluded: chain N residue 81 LEU Chi-restraints excluded: chain N residue 111 VAL Chi-restraints excluded: chain N residue 116 ASN Chi-restraints excluded: chain N residue 117 VAL Chi-restraints excluded: chain N residue 397 ARG Chi-restraints excluded: chain N residue 399 VAL Chi-restraints excluded: chain N residue 412 VAL Chi-restraints excluded: chain N residue 441 THR Chi-restraints excluded: chain N residue 447 LEU Chi-restraints excluded: chain N residue 509 ARG Chi-restraints excluded: chain N residue 511 PHE Chi-restraints excluded: chain O residue 166 MET Chi-restraints excluded: chain O residue 288 HIS Chi-restraints excluded: chain O residue 511 PHE Chi-restraints excluded: chain P residue 266 ASN Chi-restraints excluded: chain P residue 346 THR Chi-restraints excluded: chain P residue 399 VAL Chi-restraints excluded: chain P residue 410 ILE Chi-restraints excluded: chain P residue 511 PHE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1839 random chunks: chunk 1096 optimal weight: 10.0000 chunk 707 optimal weight: 2.9990 chunk 1058 optimal weight: 5.9990 chunk 533 optimal weight: 3.9990 chunk 348 optimal weight: 5.9990 chunk 343 optimal weight: 0.7980 chunk 1126 optimal weight: 6.9990 chunk 1207 optimal weight: 6.9990 chunk 876 optimal weight: 4.9990 chunk 165 optimal weight: 6.9990 chunk 1393 optimal weight: 6.9990 overall best weight: 3.7588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** AA 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 42 HIS ** AF 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AG 111 GLN 3 53 ASN ** 6 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 9 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 9 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 309 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 242 GLN d 265 ASN ** e 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 309 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 111 GLN ** x 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 216 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 169 GLN ** J 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 266 ASN O 432 ASN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7369 moved from start: 0.4542 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 150839 Z= 0.197 Angle : 0.614 14.394 204308 Z= 0.301 Chirality : 0.043 0.315 22772 Planarity : 0.003 0.057 26416 Dihedral : 4.266 57.327 20514 Min Nonbonded Distance : 2.146 Molprobity Statistics. All-atom Clashscore : 11.41 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.37 % Favored : 96.62 % Rotamer: Outliers : 1.92 % Allowed : 17.56 % Favored : 80.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.98 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.14 (0.06), residues: 18453 helix: 0.81 (0.07), residues: 5917 sheet: 0.22 (0.07), residues: 5470 loop : -1.04 (0.07), residues: 7066 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.001 TRP e 259 HIS 0.011 0.001 HISAC 42 PHE 0.018 0.001 PHE x 170 TYR 0.019 0.001 TYR e 347 ARG 0.012 0.000 ARG 6 76 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36906 Ramachandran restraints generated. 18453 Oldfield, 0 Emsley, 18453 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36906 Ramachandran restraints generated. 18453 Oldfield, 0 Emsley, 18453 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1355 residues out of total 16028 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 306 poor density : 1049 time to evaluate : 13.618 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: AC 115 GLN cc_start: 0.7601 (OUTLIER) cc_final: 0.7388 (tt0) REVERT: AE 117 LEU cc_start: 0.8038 (OUTLIER) cc_final: 0.7815 (mm) REVERT: AE 173 ASN cc_start: 0.7393 (OUTLIER) cc_final: 0.7132 (p0) REVERT: AF 117 LEU cc_start: 0.8526 (OUTLIER) cc_final: 0.8301 (mm) REVERT: 0 61 MET cc_start: 0.8715 (mmp) cc_final: 0.8151 (mmp) REVERT: 0 185 MET cc_start: 0.9106 (mmt) cc_final: 0.8635 (mmm) REVERT: 0 206 ASP cc_start: 0.7657 (p0) cc_final: 0.7446 (p0) REVERT: 1 29 LYS cc_start: 0.9281 (tttt) cc_final: 0.8790 (ttmm) REVERT: 1 36 MET cc_start: 0.8682 (tpt) cc_final: 0.8465 (tpt) REVERT: 1 185 MET cc_start: 0.8429 (mmt) cc_final: 0.7923 (tpp) REVERT: 1 187 MET cc_start: 0.8038 (mpp) cc_final: 0.7740 (mpp) REVERT: 1 218 GLN cc_start: 0.8653 (tm-30) cc_final: 0.8403 (tm-30) REVERT: 2 64 MET cc_start: 0.9008 (mmp) cc_final: 0.8540 (mmm) REVERT: 2 110 GLU cc_start: 0.8904 (mp0) cc_final: 0.8581 (mp0) REVERT: 2 166 TYR cc_start: 0.8233 (OUTLIER) cc_final: 0.7125 (m-10) REVERT: 3 50 MET cc_start: 0.7917 (tpt) cc_final: 0.7359 (tpt) REVERT: 3 99 TYR cc_start: 0.9221 (t80) cc_final: 0.8938 (t80) REVERT: 3 208 TRP cc_start: 0.8121 (m100) cc_final: 0.7811 (m100) REVERT: 3 220 MET cc_start: 0.7297 (tpp) cc_final: 0.6776 (tpt) REVERT: 5 227 MET cc_start: 0.8413 (ppp) cc_final: 0.8170 (ppp) REVERT: 6 9 ASN cc_start: 0.8982 (m-40) cc_final: 0.8700 (m-40) REVERT: 6 67 TYR cc_start: 0.8632 (m-80) cc_final: 0.8230 (m-80) REVERT: 6 79 ILE cc_start: 0.9711 (mm) cc_final: 0.9283 (tt) REVERT: 7 3 ASP cc_start: 0.8417 (p0) cc_final: 0.7850 (p0) REVERT: 7 36 PHE cc_start: 0.8497 (t80) cc_final: 0.8132 (t80) REVERT: 8 3 ASP cc_start: 0.7779 (p0) cc_final: 0.7313 (p0) REVERT: AH 135 ASP cc_start: 0.6849 (OUTLIER) cc_final: 0.6444 (t0) REVERT: AI 173 ASN cc_start: 0.7133 (OUTLIER) cc_final: 0.6584 (p0) REVERT: AI 187 LEU cc_start: 0.8856 (OUTLIER) cc_final: 0.8634 (pp) REVERT: S 250 PHE cc_start: 0.7676 (m-80) cc_final: 0.7454 (m-80) REVERT: S 294 MET cc_start: 0.7373 (mmm) cc_final: 0.6946 (mmm) REVERT: Y 193 MET cc_start: 0.8189 (tmm) cc_final: 0.7886 (tmm) REVERT: Z 389 PRO cc_start: 0.9159 (Cg_exo) cc_final: 0.8878 (Cg_endo) REVERT: AL 33 ASN cc_start: 0.8215 (OUTLIER) cc_final: 0.7663 (p0) REVERT: a 366 LEU cc_start: 0.8894 (OUTLIER) cc_final: 0.8587 (pp) REVERT: g 294 MET cc_start: 0.7933 (mmm) cc_final: 0.7274 (mmm) REVERT: j 282 LEU cc_start: 0.8955 (OUTLIER) cc_final: 0.8714 (tt) REVERT: l 267 MET cc_start: 0.7182 (pmm) cc_final: 0.6958 (pmm) REVERT: m 193 MET cc_start: 0.7842 (mmm) cc_final: 0.7517 (tpp) REVERT: n 193 MET cc_start: 0.7891 (tpt) cc_final: 0.7348 (tpp) REVERT: o 173 ASN cc_start: 0.7804 (OUTLIER) cc_final: 0.7307 (p0) REVERT: p 102 LYS cc_start: 0.8465 (ttpt) cc_final: 0.8260 (mtpp) REVERT: p 154 TYR cc_start: 0.6921 (OUTLIER) cc_final: 0.6179 (m-10) REVERT: q 173 ASN cc_start: 0.6951 (OUTLIER) cc_final: 0.6498 (p0) REVERT: r 102 LYS cc_start: 0.7643 (pttt) cc_final: 0.7342 (pttt) REVERT: v 73 LYS cc_start: 0.8358 (ttpp) cc_final: 0.8024 (ttpp) REVERT: v 88 MET cc_start: 0.7000 (mmp) cc_final: 0.6766 (mmp) REVERT: v 173 ASN cc_start: 0.7822 (OUTLIER) cc_final: 0.7602 (p0) REVERT: w 181 ASP cc_start: 0.8076 (p0) cc_final: 0.7738 (p0) REVERT: y 175 PHE cc_start: 0.7204 (m-80) cc_final: 0.6957 (m-80) REVERT: AJ 102 LYS cc_start: 0.8261 (mtmm) cc_final: 0.7672 (mtmm) REVERT: AK 187 LEU cc_start: 0.8561 (OUTLIER) cc_final: 0.8217 (pp) REVERT: A 107 MET cc_start: 0.8506 (tmm) cc_final: 0.8165 (tmm) REVERT: A 183 MET cc_start: 0.5535 (ttt) cc_final: 0.4772 (mpp) REVERT: B 183 MET cc_start: 0.3801 (tpp) cc_final: 0.3588 (mmm) REVERT: D 183 MET cc_start: 0.0654 (mtm) cc_final: 0.0229 (mtp) REVERT: D 199 ASP cc_start: 0.6796 (p0) cc_final: 0.6165 (p0) REVERT: F 88 LEU cc_start: 0.7203 (OUTLIER) cc_final: 0.6997 (mm) REVERT: G 183 MET cc_start: 0.3470 (ttt) cc_final: 0.3186 (mtt) REVERT: H 199 ASP cc_start: 0.6989 (p0) cc_final: 0.6767 (p0) REVERT: J 49 MET cc_start: 0.8016 (mmm) cc_final: 0.7755 (mmp) REVERT: J 88 LEU cc_start: 0.8014 (OUTLIER) cc_final: 0.7747 (mm) REVERT: K 62 MET cc_start: 0.8371 (tmm) cc_final: 0.8081 (ppp) REVERT: L 333 ASP cc_start: 0.6261 (OUTLIER) cc_final: 0.5748 (t0) REVERT: N 165 MET cc_start: 0.8108 (mmp) cc_final: 0.7766 (mmp) outliers start: 306 outliers final: 244 residues processed: 1286 average time/residue: 1.2914 time to fit residues: 2911.4237 Evaluate side-chains 1275 residues out of total 16028 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 263 poor density : 1012 time to evaluate : 13.229 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 167 ILE Chi-restraints excluded: chain AA residue 187 LEU Chi-restraints excluded: chain AA residue 200 THR Chi-restraints excluded: chain AB residue 53 LYS Chi-restraints excluded: chain AB residue 95 VAL Chi-restraints excluded: chain AB residue 181 ASP Chi-restraints excluded: chain AC residue 24 LEU Chi-restraints excluded: chain AC residue 53 LYS Chi-restraints excluded: chain AC residue 115 GLN Chi-restraints excluded: chain AC residue 117 LEU Chi-restraints excluded: chain AC residue 151 LEU Chi-restraints excluded: chain AD residue 53 LYS Chi-restraints excluded: chain AD residue 154 TYR Chi-restraints excluded: chain AD residue 171 LEU Chi-restraints excluded: chain AD residue 178 VAL Chi-restraints excluded: chain AE residue 117 LEU Chi-restraints excluded: chain AE residue 130 ILE Chi-restraints excluded: chain AE residue 146 VAL Chi-restraints excluded: chain AE residue 162 HIS Chi-restraints excluded: chain AE residue 164 ILE Chi-restraints excluded: chain AE residue 173 ASN Chi-restraints excluded: chain AF residue 23 LEU Chi-restraints excluded: chain AF residue 117 LEU Chi-restraints excluded: chain AF residue 178 VAL Chi-restraints excluded: chain AG residue 117 LEU Chi-restraints excluded: chain AG residue 166 ASP Chi-restraints excluded: chain AG residue 173 ASN Chi-restraints excluded: chain AG residue 187 LEU Chi-restraints excluded: chain 0 residue 70 ASP Chi-restraints excluded: chain 0 residue 93 ASP Chi-restraints excluded: chain 0 residue 109 ARG Chi-restraints excluded: chain 0 residue 167 LEU Chi-restraints excluded: chain 0 residue 213 LYS Chi-restraints excluded: chain 1 residue 152 LEU Chi-restraints excluded: chain 1 residue 220 MET Chi-restraints excluded: chain 1 residue 221 ASP Chi-restraints excluded: chain 2 residue 165 LEU Chi-restraints excluded: chain 2 residue 166 TYR Chi-restraints excluded: chain 2 residue 171 VAL Chi-restraints excluded: chain 2 residue 194 SER Chi-restraints excluded: chain 2 residue 209 THR Chi-restraints excluded: chain 3 residue 70 ASP Chi-restraints excluded: chain 3 residue 209 THR Chi-restraints excluded: chain 4 residue 186 MET Chi-restraints excluded: chain 5 residue 105 GLN Chi-restraints excluded: chain 5 residue 186 SER Chi-restraints excluded: chain 8 residue 61 PHE Chi-restraints excluded: chain 9 residue 51 ILE Chi-restraints excluded: chain 9 residue 70 VAL Chi-restraints excluded: chain AH residue 47 ASN Chi-restraints excluded: chain AH residue 117 LEU Chi-restraints excluded: chain AH residue 130 ILE Chi-restraints excluded: chain AH residue 135 ASP Chi-restraints excluded: chain AH residue 148 LEU Chi-restraints excluded: chain AI residue 146 VAL Chi-restraints excluded: chain AI residue 173 ASN Chi-restraints excluded: chain AI residue 187 LEU Chi-restraints excluded: chain E residue 215 ASP Chi-restraints excluded: chain E residue 223 ILE Chi-restraints excluded: chain E residue 363 ASP Chi-restraints excluded: chain E residue 381 MET Chi-restraints excluded: chain R residue 336 ILE Chi-restraints excluded: chain R residue 355 VAL Chi-restraints excluded: chain S residue 355 VAL Chi-restraints excluded: chain T residue 257 VAL Chi-restraints excluded: chain T residue 333 ASP Chi-restraints excluded: chain T residue 363 ASP Chi-restraints excluded: chain U residue 223 ILE Chi-restraints excluded: chain U residue 359 ILE Chi-restraints excluded: chain V residue 266 THR Chi-restraints excluded: chain V residue 355 VAL Chi-restraints excluded: chain W residue 257 VAL Chi-restraints excluded: chain W residue 355 VAL Chi-restraints excluded: chain Y residue 224 ASN Chi-restraints excluded: chain Y residue 226 ASN Chi-restraints excluded: chain Z residue 355 VAL Chi-restraints excluded: chain Z residue 363 ASP Chi-restraints excluded: chain AL residue 33 ASN Chi-restraints excluded: chain AL residue 135 ASP Chi-restraints excluded: chain AL residue 154 TYR Chi-restraints excluded: chain AL residue 200 THR Chi-restraints excluded: chain a residue 223 ILE Chi-restraints excluded: chain a residue 232 ILE Chi-restraints excluded: chain a residue 355 VAL Chi-restraints excluded: chain a residue 366 LEU Chi-restraints excluded: chain b residue 215 ASP Chi-restraints excluded: chain b residue 275 LEU Chi-restraints excluded: chain b residue 283 MET Chi-restraints excluded: chain b residue 324 THR Chi-restraints excluded: chain b residue 336 ILE Chi-restraints excluded: chain b residue 349 THR Chi-restraints excluded: chain b residue 355 VAL Chi-restraints excluded: chain c residue 174 ASP Chi-restraints excluded: chain c residue 215 ASP Chi-restraints excluded: chain c residue 265 ASN Chi-restraints excluded: chain c residue 355 VAL Chi-restraints excluded: chain c residue 359 ILE Chi-restraints excluded: chain c residue 363 ASP Chi-restraints excluded: chain d residue 223 ILE Chi-restraints excluded: chain d residue 336 ILE Chi-restraints excluded: chain d residue 355 VAL Chi-restraints excluded: chain d residue 363 ASP Chi-restraints excluded: chain f residue 355 VAL Chi-restraints excluded: chain f residue 363 ASP Chi-restraints excluded: chain g residue 265 ASN Chi-restraints excluded: chain g residue 344 ASP Chi-restraints excluded: chain g residue 363 ASP Chi-restraints excluded: chain g residue 381 MET Chi-restraints excluded: chain g residue 382 SER Chi-restraints excluded: chain h residue 355 VAL Chi-restraints excluded: chain h residue 359 ILE Chi-restraints excluded: chain i residue 223 ILE Chi-restraints excluded: chain i residue 355 VAL Chi-restraints excluded: chain j residue 282 LEU Chi-restraints excluded: chain j residue 283 MET Chi-restraints excluded: chain j residue 355 VAL Chi-restraints excluded: chain k residue 349 THR Chi-restraints excluded: chain k residue 355 VAL Chi-restraints excluded: chain k residue 366 LEU Chi-restraints excluded: chain k residue 382 SER Chi-restraints excluded: chain l residue 326 VAL Chi-restraints excluded: chain l residue 363 ASP Chi-restraints excluded: chain m residue 265 ASN Chi-restraints excluded: chain n residue 355 VAL Chi-restraints excluded: chain n residue 359 ILE Chi-restraints excluded: chain n residue 365 TRP Chi-restraints excluded: chain o residue 134 ILE Chi-restraints excluded: chain o residue 135 ASP Chi-restraints excluded: chain o residue 173 ASN Chi-restraints excluded: chain o residue 202 VAL Chi-restraints excluded: chain p residue 117 LEU Chi-restraints excluded: chain p residue 146 VAL Chi-restraints excluded: chain p residue 154 TYR Chi-restraints excluded: chain p residue 162 HIS Chi-restraints excluded: chain p residue 166 ASP Chi-restraints excluded: chain p residue 185 VAL Chi-restraints excluded: chain q residue 95 VAL Chi-restraints excluded: chain q residue 154 TYR Chi-restraints excluded: chain q residue 173 ASN Chi-restraints excluded: chain q residue 178 VAL Chi-restraints excluded: chain q residue 200 THR Chi-restraints excluded: chain r residue 113 LEU Chi-restraints excluded: chain r residue 117 LEU Chi-restraints excluded: chain s residue 95 VAL Chi-restraints excluded: chain s residue 117 LEU Chi-restraints excluded: chain s residue 134 ILE Chi-restraints excluded: chain t residue 28 ASP Chi-restraints excluded: chain t residue 38 VAL Chi-restraints excluded: chain t residue 117 LEU Chi-restraints excluded: chain t residue 144 LYS Chi-restraints excluded: chain t residue 154 TYR Chi-restraints excluded: chain t residue 166 ASP Chi-restraints excluded: chain t residue 185 VAL Chi-restraints excluded: chain t residue 200 THR Chi-restraints excluded: chain u residue 187 LEU Chi-restraints excluded: chain v residue 120 MET Chi-restraints excluded: chain v residue 173 ASN Chi-restraints excluded: chain w residue 54 LEU Chi-restraints excluded: chain w residue 164 ILE Chi-restraints excluded: chain x residue 53 LYS Chi-restraints excluded: chain x residue 117 LEU Chi-restraints excluded: chain x residue 146 VAL Chi-restraints excluded: chain x residue 171 LEU Chi-restraints excluded: chain y residue 101 GLU Chi-restraints excluded: chain y residue 146 VAL Chi-restraints excluded: chain y residue 166 ASP Chi-restraints excluded: chain y residue 181 ASP Chi-restraints excluded: chain z residue 53 LYS Chi-restraints excluded: chain z residue 73 LYS Chi-restraints excluded: chain z residue 146 VAL Chi-restraints excluded: chain z residue 186 VAL Chi-restraints excluded: chain AJ residue 53 LYS Chi-restraints excluded: chain AK residue 119 THR Chi-restraints excluded: chain AK residue 187 LEU Chi-restraints excluded: chain AK residue 200 THR Chi-restraints excluded: chain A residue 346 THR Chi-restraints excluded: chain A residue 399 VAL Chi-restraints excluded: chain A residue 511 PHE Chi-restraints excluded: chain B residue 49 MET Chi-restraints excluded: chain B residue 310 ILE Chi-restraints excluded: chain B residue 346 THR Chi-restraints excluded: chain C residue 88 LEU Chi-restraints excluded: chain C residue 363 LYS Chi-restraints excluded: chain C residue 399 VAL Chi-restraints excluded: chain D residue 88 LEU Chi-restraints excluded: chain D residue 116 ASN Chi-restraints excluded: chain D residue 399 VAL Chi-restraints excluded: chain D residue 412 VAL Chi-restraints excluded: chain D residue 447 LEU Chi-restraints excluded: chain D residue 503 ASN Chi-restraints excluded: chain F residue 81 LEU Chi-restraints excluded: chain F residue 84 LEU Chi-restraints excluded: chain F residue 88 LEU Chi-restraints excluded: chain F residue 111 VAL Chi-restraints excluded: chain F residue 118 SER Chi-restraints excluded: chain F residue 292 MET Chi-restraints excluded: chain F residue 328 SER Chi-restraints excluded: chain F residue 346 THR Chi-restraints excluded: chain F residue 397 ARG Chi-restraints excluded: chain F residue 399 VAL Chi-restraints excluded: chain G residue 49 MET Chi-restraints excluded: chain G residue 74 PHE Chi-restraints excluded: chain G residue 363 LYS Chi-restraints excluded: chain G residue 409 MET Chi-restraints excluded: chain G residue 469 VAL Chi-restraints excluded: chain G residue 510 VAL Chi-restraints excluded: chain H residue 40 ASP Chi-restraints excluded: chain H residue 68 ILE Chi-restraints excluded: chain H residue 84 LEU Chi-restraints excluded: chain H residue 306 LEU Chi-restraints excluded: chain H residue 346 THR Chi-restraints excluded: chain H residue 397 ARG Chi-restraints excluded: chain H residue 399 VAL Chi-restraints excluded: chain H residue 511 PHE Chi-restraints excluded: chain H residue 523 THR Chi-restraints excluded: chain I residue 266 ASN Chi-restraints excluded: chain I residue 346 THR Chi-restraints excluded: chain I residue 503 ASN Chi-restraints excluded: chain J residue 40 ASP Chi-restraints excluded: chain J residue 88 LEU Chi-restraints excluded: chain J residue 399 VAL Chi-restraints excluded: chain J residue 412 VAL Chi-restraints excluded: chain J residue 554 LEU Chi-restraints excluded: chain K residue 266 ASN Chi-restraints excluded: chain K residue 346 THR Chi-restraints excluded: chain K residue 426 LEU Chi-restraints excluded: chain K residue 503 ASN Chi-restraints excluded: chain K residue 511 PHE Chi-restraints excluded: chain L residue 68 ILE Chi-restraints excluded: chain L residue 288 HIS Chi-restraints excluded: chain L residue 333 ASP Chi-restraints excluded: chain L residue 346 THR Chi-restraints excluded: chain L residue 399 VAL Chi-restraints excluded: chain L residue 493 ILE Chi-restraints excluded: chain L residue 503 ASN Chi-restraints excluded: chain L residue 511 PHE Chi-restraints excluded: chain M residue 40 ASP Chi-restraints excluded: chain M residue 81 LEU Chi-restraints excluded: chain M residue 111 VAL Chi-restraints excluded: chain M residue 288 HIS Chi-restraints excluded: chain M residue 292 MET Chi-restraints excluded: chain M residue 397 ARG Chi-restraints excluded: chain M residue 511 PHE Chi-restraints excluded: chain N residue 81 LEU Chi-restraints excluded: chain N residue 111 VAL Chi-restraints excluded: chain N residue 116 ASN Chi-restraints excluded: chain N residue 117 VAL Chi-restraints excluded: chain N residue 397 ARG Chi-restraints excluded: chain N residue 399 VAL Chi-restraints excluded: chain N residue 408 THR Chi-restraints excluded: chain N residue 412 VAL Chi-restraints excluded: chain N residue 441 THR Chi-restraints excluded: chain N residue 509 ARG Chi-restraints excluded: chain N residue 511 PHE Chi-restraints excluded: chain O residue 166 MET Chi-restraints excluded: chain O residue 288 HIS Chi-restraints excluded: chain O residue 432 ASN Chi-restraints excluded: chain O residue 511 PHE Chi-restraints excluded: chain P residue 266 ASN Chi-restraints excluded: chain P residue 346 THR Chi-restraints excluded: chain P residue 399 VAL Chi-restraints excluded: chain P residue 410 ILE Chi-restraints excluded: chain P residue 511 PHE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1839 random chunks: chunk 1612 optimal weight: 9.9990 chunk 1698 optimal weight: 2.9990 chunk 1549 optimal weight: 6.9990 chunk 1651 optimal weight: 8.9990 chunk 1697 optimal weight: 9.9990 chunk 994 optimal weight: 0.9990 chunk 719 optimal weight: 0.9990 chunk 1297 optimal weight: 20.0000 chunk 506 optimal weight: 5.9990 chunk 1492 optimal weight: 40.0000 chunk 1562 optimal weight: 3.9990 overall best weight: 2.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** AA 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 42 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 9 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 309 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 290 ASN ** AL 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 372 GLN ** e 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 309 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 242 GLN ** o 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 216 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 432 ASN ** K 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 200 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7361 moved from start: 0.4658 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 150839 Z= 0.179 Angle : 0.622 14.031 204308 Z= 0.302 Chirality : 0.043 0.303 22772 Planarity : 0.003 0.060 26416 Dihedral : 4.216 54.212 20514 Min Nonbonded Distance : 2.123 Molprobity Statistics. All-atom Clashscore : 11.10 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.46 % Favored : 96.53 % Rotamer: Outliers : 1.81 % Allowed : 17.76 % Favored : 80.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.98 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.00 (0.06), residues: 18453 helix: 0.93 (0.07), residues: 5909 sheet: 0.30 (0.07), residues: 5451 loop : -0.96 (0.07), residues: 7093 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.001 TRP W 259 HIS 0.008 0.001 HISAL 42 PHE 0.031 0.001 PHE c 388 TYR 0.023 0.001 TYR m 347 ARG 0.014 0.000 ARG 6 76 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36906 Ramachandran restraints generated. 18453 Oldfield, 0 Emsley, 18453 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36906 Ramachandran restraints generated. 18453 Oldfield, 0 Emsley, 18453 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1335 residues out of total 16028 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 288 poor density : 1047 time to evaluate : 13.348 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: AE 117 LEU cc_start: 0.8011 (OUTLIER) cc_final: 0.7787 (mm) REVERT: AE 173 ASN cc_start: 0.7329 (OUTLIER) cc_final: 0.7127 (p0) REVERT: AF 119 THR cc_start: 0.9211 (p) cc_final: 0.8775 (t) REVERT: 0 61 MET cc_start: 0.8714 (mmp) cc_final: 0.8168 (mmm) REVERT: 0 185 MET cc_start: 0.9089 (mmt) cc_final: 0.8620 (mmm) REVERT: 0 206 ASP cc_start: 0.7687 (p0) cc_final: 0.7410 (p0) REVERT: 1 29 LYS cc_start: 0.9278 (tttt) cc_final: 0.8791 (ttmm) REVERT: 1 166 TYR cc_start: 0.8520 (t80) cc_final: 0.8067 (t80) REVERT: 1 185 MET cc_start: 0.8389 (mmt) cc_final: 0.7891 (tpp) REVERT: 1 187 MET cc_start: 0.8043 (mpp) cc_final: 0.7835 (mpp) REVERT: 1 218 GLN cc_start: 0.8652 (tm-30) cc_final: 0.8401 (tm-30) REVERT: 2 64 MET cc_start: 0.8948 (mmp) cc_final: 0.8480 (mmm) REVERT: 2 110 GLU cc_start: 0.8870 (mp0) cc_final: 0.8563 (mp0) REVERT: 2 166 TYR cc_start: 0.8217 (OUTLIER) cc_final: 0.7127 (m-10) REVERT: 3 50 MET cc_start: 0.7706 (tpt) cc_final: 0.7207 (tpt) REVERT: 3 99 TYR cc_start: 0.9202 (t80) cc_final: 0.8948 (t80) REVERT: 3 208 TRP cc_start: 0.8128 (m100) cc_final: 0.7817 (m100) REVERT: 3 220 MET cc_start: 0.7285 (tpp) cc_final: 0.6780 (tpt) REVERT: 5 105 GLN cc_start: 0.9103 (OUTLIER) cc_final: 0.8900 (tp40) REVERT: 6 9 ASN cc_start: 0.8989 (m-40) cc_final: 0.8682 (m-40) REVERT: 6 67 TYR cc_start: 0.8617 (m-80) cc_final: 0.8249 (m-80) REVERT: 6 79 ILE cc_start: 0.9713 (mm) cc_final: 0.9291 (tt) REVERT: 7 3 ASP cc_start: 0.8403 (p0) cc_final: 0.7836 (p0) REVERT: 7 36 PHE cc_start: 0.8593 (t80) cc_final: 0.8237 (t80) REVERT: AH 135 ASP cc_start: 0.6479 (OUTLIER) cc_final: 0.6120 (t0) REVERT: AI 173 ASN cc_start: 0.7140 (OUTLIER) cc_final: 0.6592 (p0) REVERT: E 193 MET cc_start: 0.8013 (tpp) cc_final: 0.7545 (tpp) REVERT: E 219 ASN cc_start: 0.8418 (OUTLIER) cc_final: 0.8146 (p0) REVERT: S 193 MET cc_start: 0.7264 (tpp) cc_final: 0.6820 (tpp) REVERT: S 250 PHE cc_start: 0.7651 (m-80) cc_final: 0.7421 (m-80) REVERT: S 294 MET cc_start: 0.7373 (mmm) cc_final: 0.6971 (mmm) REVERT: Z 389 PRO cc_start: 0.9176 (Cg_exo) cc_final: 0.8901 (Cg_endo) REVERT: AL 33 ASN cc_start: 0.7939 (OUTLIER) cc_final: 0.7527 (p0) REVERT: a 366 LEU cc_start: 0.8841 (OUTLIER) cc_final: 0.8576 (pp) REVERT: g 294 MET cc_start: 0.7958 (mmm) cc_final: 0.7285 (mmm) REVERT: j 282 LEU cc_start: 0.8928 (OUTLIER) cc_final: 0.8672 (tt) REVERT: l 267 MET cc_start: 0.7208 (pmm) cc_final: 0.6969 (pmm) REVERT: m 193 MET cc_start: 0.7870 (mmm) cc_final: 0.7628 (tpp) REVERT: n 193 MET cc_start: 0.7885 (tpt) cc_final: 0.7345 (tpp) REVERT: o 173 ASN cc_start: 0.7774 (OUTLIER) cc_final: 0.7030 (p0) REVERT: p 102 LYS cc_start: 0.8459 (ttpt) cc_final: 0.8238 (mtpp) REVERT: q 173 ASN cc_start: 0.6914 (OUTLIER) cc_final: 0.6540 (p0) REVERT: r 102 LYS cc_start: 0.7297 (pttt) cc_final: 0.6647 (pttt) REVERT: v 73 LYS cc_start: 0.8356 (ttpp) cc_final: 0.8044 (ttpp) REVERT: v 173 ASN cc_start: 0.7801 (OUTLIER) cc_final: 0.7561 (p0) REVERT: w 181 ASP cc_start: 0.8075 (p0) cc_final: 0.7688 (p0) REVERT: y 175 PHE cc_start: 0.7243 (m-80) cc_final: 0.6961 (m-10) REVERT: AJ 102 LYS cc_start: 0.8243 (mtmm) cc_final: 0.7726 (mtmm) REVERT: AK 187 LEU cc_start: 0.8478 (OUTLIER) cc_final: 0.8167 (pp) REVERT: A 107 MET cc_start: 0.8477 (tmm) cc_final: 0.8097 (tmm) REVERT: A 183 MET cc_start: 0.5481 (ttt) cc_final: 0.4770 (mpp) REVERT: D 199 ASP cc_start: 0.6823 (p0) cc_final: 0.6459 (p0) REVERT: F 88 LEU cc_start: 0.6922 (OUTLIER) cc_final: 0.6721 (mm) REVERT: G 183 MET cc_start: 0.3473 (ttt) cc_final: 0.3245 (mtt) REVERT: H 199 ASP cc_start: 0.7016 (p0) cc_final: 0.6751 (p0) REVERT: I 49 MET cc_start: 0.7494 (mmm) cc_final: 0.7135 (mmp) REVERT: J 49 MET cc_start: 0.8019 (mmm) cc_final: 0.7744 (mmp) REVERT: J 88 LEU cc_start: 0.7987 (OUTLIER) cc_final: 0.7688 (mm) REVERT: J 107 MET cc_start: 0.8714 (tpp) cc_final: 0.8512 (tpp) REVERT: K 62 MET cc_start: 0.8360 (tmm) cc_final: 0.8151 (ppp) REVERT: L 333 ASP cc_start: 0.6296 (OUTLIER) cc_final: 0.5785 (t0) REVERT: M 399 VAL cc_start: -0.0480 (OUTLIER) cc_final: -0.0902 (m) REVERT: N 165 MET cc_start: 0.8217 (mmp) cc_final: 0.7849 (mmp) outliers start: 288 outliers final: 226 residues processed: 1277 average time/residue: 1.2919 time to fit residues: 2927.9986 Evaluate side-chains 1244 residues out of total 16028 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 244 poor density : 1000 time to evaluate : 13.111 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 187 LEU Chi-restraints excluded: chain AA residue 200 THR Chi-restraints excluded: chain AB residue 53 LYS Chi-restraints excluded: chain AB residue 95 VAL Chi-restraints excluded: chain AB residue 181 ASP Chi-restraints excluded: chain AC residue 53 LYS Chi-restraints excluded: chain AC residue 117 LEU Chi-restraints excluded: chain AC residue 151 LEU Chi-restraints excluded: chain AD residue 53 LYS Chi-restraints excluded: chain AD residue 154 TYR Chi-restraints excluded: chain AD residue 171 LEU Chi-restraints excluded: chain AD residue 178 VAL Chi-restraints excluded: chain AE residue 117 LEU Chi-restraints excluded: chain AE residue 130 ILE Chi-restraints excluded: chain AE residue 146 VAL Chi-restraints excluded: chain AE residue 162 HIS Chi-restraints excluded: chain AE residue 164 ILE Chi-restraints excluded: chain AE residue 173 ASN Chi-restraints excluded: chain AF residue 23 LEU Chi-restraints excluded: chain AF residue 178 VAL Chi-restraints excluded: chain AG residue 117 LEU Chi-restraints excluded: chain AG residue 166 ASP Chi-restraints excluded: chain AG residue 173 ASN Chi-restraints excluded: chain AG residue 187 LEU Chi-restraints excluded: chain 0 residue 70 ASP Chi-restraints excluded: chain 0 residue 93 ASP Chi-restraints excluded: chain 0 residue 109 ARG Chi-restraints excluded: chain 0 residue 166 TYR Chi-restraints excluded: chain 0 residue 167 LEU Chi-restraints excluded: chain 0 residue 213 LYS Chi-restraints excluded: chain 1 residue 220 MET Chi-restraints excluded: chain 1 residue 221 ASP Chi-restraints excluded: chain 2 residue 165 LEU Chi-restraints excluded: chain 2 residue 166 TYR Chi-restraints excluded: chain 2 residue 171 VAL Chi-restraints excluded: chain 2 residue 209 THR Chi-restraints excluded: chain 3 residue 70 ASP Chi-restraints excluded: chain 3 residue 209 THR Chi-restraints excluded: chain 5 residue 26 ILE Chi-restraints excluded: chain 5 residue 105 GLN Chi-restraints excluded: chain 5 residue 186 SER Chi-restraints excluded: chain 7 residue 60 LEU Chi-restraints excluded: chain 9 residue 51 ILE Chi-restraints excluded: chain 9 residue 70 VAL Chi-restraints excluded: chain AH residue 47 ASN Chi-restraints excluded: chain AH residue 117 LEU Chi-restraints excluded: chain AH residue 130 ILE Chi-restraints excluded: chain AH residue 135 ASP Chi-restraints excluded: chain AH residue 148 LEU Chi-restraints excluded: chain AI residue 102 LYS Chi-restraints excluded: chain AI residue 146 VAL Chi-restraints excluded: chain AI residue 166 ASP Chi-restraints excluded: chain AI residue 173 ASN Chi-restraints excluded: chain E residue 219 ASN Chi-restraints excluded: chain E residue 363 ASP Chi-restraints excluded: chain E residue 381 MET Chi-restraints excluded: chain R residue 336 ILE Chi-restraints excluded: chain R residue 355 VAL Chi-restraints excluded: chain S residue 355 VAL Chi-restraints excluded: chain T residue 257 VAL Chi-restraints excluded: chain T residue 333 ASP Chi-restraints excluded: chain T residue 363 ASP Chi-restraints excluded: chain U residue 223 ILE Chi-restraints excluded: chain U residue 382 SER Chi-restraints excluded: chain V residue 266 THR Chi-restraints excluded: chain V residue 355 VAL Chi-restraints excluded: chain W residue 257 VAL Chi-restraints excluded: chain W residue 355 VAL Chi-restraints excluded: chain Y residue 224 ASN Chi-restraints excluded: chain Y residue 226 ASN Chi-restraints excluded: chain Z residue 355 VAL Chi-restraints excluded: chain Z residue 363 ASP Chi-restraints excluded: chain AL residue 33 ASN Chi-restraints excluded: chain AL residue 135 ASP Chi-restraints excluded: chain AL residue 154 TYR Chi-restraints excluded: chain AL residue 200 THR Chi-restraints excluded: chain a residue 223 ILE Chi-restraints excluded: chain a residue 232 ILE Chi-restraints excluded: chain a residue 355 VAL Chi-restraints excluded: chain a residue 366 LEU Chi-restraints excluded: chain b residue 215 ASP Chi-restraints excluded: chain b residue 275 LEU Chi-restraints excluded: chain b residue 283 MET Chi-restraints excluded: chain b residue 324 THR Chi-restraints excluded: chain b residue 349 THR Chi-restraints excluded: chain b residue 355 VAL Chi-restraints excluded: chain c residue 174 ASP Chi-restraints excluded: chain c residue 215 ASP Chi-restraints excluded: chain c residue 265 ASN Chi-restraints excluded: chain c residue 355 VAL Chi-restraints excluded: chain c residue 359 ILE Chi-restraints excluded: chain c residue 363 ASP Chi-restraints excluded: chain d residue 223 ILE Chi-restraints excluded: chain d residue 336 ILE Chi-restraints excluded: chain d residue 355 VAL Chi-restraints excluded: chain d residue 363 ASP Chi-restraints excluded: chain f residue 355 VAL Chi-restraints excluded: chain f residue 363 ASP Chi-restraints excluded: chain g residue 265 ASN Chi-restraints excluded: chain g residue 344 ASP Chi-restraints excluded: chain g residue 363 ASP Chi-restraints excluded: chain g residue 381 MET Chi-restraints excluded: chain g residue 382 SER Chi-restraints excluded: chain h residue 355 VAL Chi-restraints excluded: chain i residue 223 ILE Chi-restraints excluded: chain i residue 355 VAL Chi-restraints excluded: chain j residue 282 LEU Chi-restraints excluded: chain j residue 283 MET Chi-restraints excluded: chain j residue 355 VAL Chi-restraints excluded: chain k residue 349 THR Chi-restraints excluded: chain k residue 355 VAL Chi-restraints excluded: chain k residue 366 LEU Chi-restraints excluded: chain k residue 382 SER Chi-restraints excluded: chain l residue 326 VAL Chi-restraints excluded: chain l residue 363 ASP Chi-restraints excluded: chain m residue 265 ASN Chi-restraints excluded: chain n residue 355 VAL Chi-restraints excluded: chain n residue 359 ILE Chi-restraints excluded: chain n residue 365 TRP Chi-restraints excluded: chain o residue 135 ASP Chi-restraints excluded: chain o residue 173 ASN Chi-restraints excluded: chain o residue 202 VAL Chi-restraints excluded: chain p residue 73 LYS Chi-restraints excluded: chain p residue 117 LEU Chi-restraints excluded: chain p residue 146 VAL Chi-restraints excluded: chain p residue 162 HIS Chi-restraints excluded: chain p residue 185 VAL Chi-restraints excluded: chain q residue 95 VAL Chi-restraints excluded: chain q residue 154 TYR Chi-restraints excluded: chain q residue 173 ASN Chi-restraints excluded: chain q residue 178 VAL Chi-restraints excluded: chain q residue 200 THR Chi-restraints excluded: chain r residue 113 LEU Chi-restraints excluded: chain r residue 117 LEU Chi-restraints excluded: chain s residue 95 VAL Chi-restraints excluded: chain s residue 117 LEU Chi-restraints excluded: chain s residue 134 ILE Chi-restraints excluded: chain t residue 28 ASP Chi-restraints excluded: chain t residue 38 VAL Chi-restraints excluded: chain t residue 117 LEU Chi-restraints excluded: chain t residue 144 LYS Chi-restraints excluded: chain t residue 154 TYR Chi-restraints excluded: chain t residue 166 ASP Chi-restraints excluded: chain t residue 185 VAL Chi-restraints excluded: chain u residue 187 LEU Chi-restraints excluded: chain v residue 166 ASP Chi-restraints excluded: chain v residue 173 ASN Chi-restraints excluded: chain w residue 54 LEU Chi-restraints excluded: chain w residue 175 PHE Chi-restraints excluded: chain x residue 39 LEU Chi-restraints excluded: chain x residue 53 LYS Chi-restraints excluded: chain x residue 117 LEU Chi-restraints excluded: chain x residue 146 VAL Chi-restraints excluded: chain y residue 101 GLU Chi-restraints excluded: chain y residue 146 VAL Chi-restraints excluded: chain y residue 166 ASP Chi-restraints excluded: chain z residue 53 LYS Chi-restraints excluded: chain z residue 73 LYS Chi-restraints excluded: chain z residue 146 VAL Chi-restraints excluded: chain AK residue 187 LEU Chi-restraints excluded: chain AK residue 200 THR Chi-restraints excluded: chain A residue 346 THR Chi-restraints excluded: chain A residue 399 VAL Chi-restraints excluded: chain A residue 511 PHE Chi-restraints excluded: chain B residue 49 MET Chi-restraints excluded: chain B residue 310 ILE Chi-restraints excluded: chain B residue 346 THR Chi-restraints excluded: chain B residue 510 VAL Chi-restraints excluded: chain C residue 88 LEU Chi-restraints excluded: chain C residue 399 VAL Chi-restraints excluded: chain D residue 88 LEU Chi-restraints excluded: chain D residue 116 ASN Chi-restraints excluded: chain D residue 399 VAL Chi-restraints excluded: chain D residue 447 LEU Chi-restraints excluded: chain D residue 503 ASN Chi-restraints excluded: chain F residue 81 LEU Chi-restraints excluded: chain F residue 84 LEU Chi-restraints excluded: chain F residue 88 LEU Chi-restraints excluded: chain F residue 111 VAL Chi-restraints excluded: chain F residue 118 SER Chi-restraints excluded: chain F residue 292 MET Chi-restraints excluded: chain F residue 328 SER Chi-restraints excluded: chain F residue 346 THR Chi-restraints excluded: chain F residue 397 ARG Chi-restraints excluded: chain F residue 399 VAL Chi-restraints excluded: chain F residue 444 VAL Chi-restraints excluded: chain G residue 49 MET Chi-restraints excluded: chain G residue 363 LYS Chi-restraints excluded: chain G residue 409 MET Chi-restraints excluded: chain G residue 469 VAL Chi-restraints excluded: chain G residue 510 VAL Chi-restraints excluded: chain H residue 40 ASP Chi-restraints excluded: chain H residue 68 ILE Chi-restraints excluded: chain H residue 84 LEU Chi-restraints excluded: chain H residue 306 LEU Chi-restraints excluded: chain H residue 346 THR Chi-restraints excluded: chain H residue 397 ARG Chi-restraints excluded: chain H residue 399 VAL Chi-restraints excluded: chain H residue 511 PHE Chi-restraints excluded: chain H residue 523 THR Chi-restraints excluded: chain I residue 266 ASN Chi-restraints excluded: chain I residue 346 THR Chi-restraints excluded: chain I residue 503 ASN Chi-restraints excluded: chain J residue 40 ASP Chi-restraints excluded: chain J residue 88 LEU Chi-restraints excluded: chain J residue 399 VAL Chi-restraints excluded: chain J residue 432 ASN Chi-restraints excluded: chain J residue 554 LEU Chi-restraints excluded: chain K residue 266 ASN Chi-restraints excluded: chain K residue 346 THR Chi-restraints excluded: chain K residue 426 LEU Chi-restraints excluded: chain K residue 503 ASN Chi-restraints excluded: chain K residue 511 PHE Chi-restraints excluded: chain L residue 68 ILE Chi-restraints excluded: chain L residue 288 HIS Chi-restraints excluded: chain L residue 333 ASP Chi-restraints excluded: chain L residue 346 THR Chi-restraints excluded: chain L residue 399 VAL Chi-restraints excluded: chain L residue 503 ASN Chi-restraints excluded: chain L residue 511 PHE Chi-restraints excluded: chain M residue 40 ASP Chi-restraints excluded: chain M residue 81 LEU Chi-restraints excluded: chain M residue 111 VAL Chi-restraints excluded: chain M residue 288 HIS Chi-restraints excluded: chain M residue 292 MET Chi-restraints excluded: chain M residue 397 ARG Chi-restraints excluded: chain M residue 399 VAL Chi-restraints excluded: chain M residue 511 PHE Chi-restraints excluded: chain N residue 81 LEU Chi-restraints excluded: chain N residue 111 VAL Chi-restraints excluded: chain N residue 117 VAL Chi-restraints excluded: chain N residue 397 ARG Chi-restraints excluded: chain N residue 399 VAL Chi-restraints excluded: chain N residue 408 THR Chi-restraints excluded: chain N residue 441 THR Chi-restraints excluded: chain N residue 509 ARG Chi-restraints excluded: chain N residue 511 PHE Chi-restraints excluded: chain O residue 288 HIS Chi-restraints excluded: chain O residue 511 PHE Chi-restraints excluded: chain P residue 266 ASN Chi-restraints excluded: chain P residue 346 THR Chi-restraints excluded: chain P residue 399 VAL Chi-restraints excluded: chain P residue 410 ILE Chi-restraints excluded: chain P residue 511 PHE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1839 random chunks: chunk 1645 optimal weight: 9.9990 chunk 1084 optimal weight: 4.9990 chunk 1746 optimal weight: 4.9990 chunk 1066 optimal weight: 0.9990 chunk 828 optimal weight: 8.9990 chunk 1214 optimal weight: 0.0770 chunk 1832 optimal weight: 30.0000 chunk 1686 optimal weight: 40.0000 chunk 1458 optimal weight: 6.9990 chunk 151 optimal weight: 6.9990 chunk 1126 optimal weight: 5.9990 overall best weight: 3.4146 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** AA 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 42 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 53 ASN ** 6 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 9 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 162 HIS ** E 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 309 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 265 ASN ** T 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 309 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 229 ASN ** l 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 385 HIS ** m 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 139 ASN ** x 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 216 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 97 GLN ** K 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 266 ASN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7371 moved from start: 0.4787 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.071 150839 Z= 0.192 Angle : 0.638 13.710 204308 Z= 0.309 Chirality : 0.043 0.301 22772 Planarity : 0.003 0.067 26416 Dihedral : 4.189 49.976 20514 Min Nonbonded Distance : 2.121 Molprobity Statistics. All-atom Clashscore : 11.41 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.39 % Favored : 96.61 % Rotamer: Outliers : 1.73 % Allowed : 18.05 % Favored : 80.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.98 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.09 (0.06), residues: 18453 helix: 0.97 (0.07), residues: 5923 sheet: 0.35 (0.07), residues: 5457 loop : -0.88 (0.07), residues: 7073 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.001 TRP W 259 HIS 0.009 0.001 HISAL 42 PHE 0.021 0.001 PHEAE 170 TYR 0.018 0.001 TYR e 347 ARG 0.018 0.000 ARG q 80 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36906 Ramachandran restraints generated. 18453 Oldfield, 0 Emsley, 18453 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36906 Ramachandran restraints generated. 18453 Oldfield, 0 Emsley, 18453 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1294 residues out of total 16028 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 275 poor density : 1019 time to evaluate : 13.420 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: AB 34 GLU cc_start: 0.6721 (tp30) cc_final: 0.6487 (tp30) REVERT: AE 117 LEU cc_start: 0.8046 (OUTLIER) cc_final: 0.7822 (mm) REVERT: 0 61 MET cc_start: 0.8717 (mmp) cc_final: 0.8157 (mmm) REVERT: 0 185 MET cc_start: 0.9097 (mmt) cc_final: 0.8623 (mmm) REVERT: 0 206 ASP cc_start: 0.7617 (p0) cc_final: 0.7358 (p0) REVERT: 1 29 LYS cc_start: 0.9274 (tttt) cc_final: 0.8793 (ttmm) REVERT: 1 185 MET cc_start: 0.8348 (mmt) cc_final: 0.7843 (tpp) REVERT: 1 218 GLN cc_start: 0.8656 (tm-30) cc_final: 0.8408 (tm-30) REVERT: 2 64 MET cc_start: 0.8963 (mmp) cc_final: 0.8508 (mmm) REVERT: 2 110 GLU cc_start: 0.8855 (mp0) cc_final: 0.8571 (mp0) REVERT: 2 166 TYR cc_start: 0.8227 (OUTLIER) cc_final: 0.7168 (m-10) REVERT: 3 50 MET cc_start: 0.7675 (tpt) cc_final: 0.7249 (tpt) REVERT: 3 99 TYR cc_start: 0.9213 (t80) cc_final: 0.8973 (t80) REVERT: 3 208 TRP cc_start: 0.8158 (m100) cc_final: 0.7839 (m100) REVERT: 3 220 MET cc_start: 0.7585 (tpp) cc_final: 0.7113 (tpt) REVERT: 5 105 GLN cc_start: 0.9061 (OUTLIER) cc_final: 0.8839 (tp40) REVERT: 5 227 MET cc_start: 0.8487 (ppp) cc_final: 0.8265 (ppp) REVERT: 6 9 ASN cc_start: 0.8965 (m-40) cc_final: 0.8658 (m-40) REVERT: 6 67 TYR cc_start: 0.8643 (m-80) cc_final: 0.8257 (m-80) REVERT: 6 79 ILE cc_start: 0.9718 (mm) cc_final: 0.9272 (tt) REVERT: 7 3 ASP cc_start: 0.8410 (p0) cc_final: 0.7849 (p0) REVERT: 7 36 PHE cc_start: 0.8617 (t80) cc_final: 0.8239 (t80) REVERT: 8 3 ASP cc_start: 0.7665 (p0) cc_final: 0.7284 (p0) REVERT: AH 135 ASP cc_start: 0.6903 (OUTLIER) cc_final: 0.6631 (t0) REVERT: AI 173 ASN cc_start: 0.7168 (OUTLIER) cc_final: 0.6629 (p0) REVERT: E 193 MET cc_start: 0.7983 (tpp) cc_final: 0.7534 (tpp) REVERT: E 219 ASN cc_start: 0.8431 (OUTLIER) cc_final: 0.8161 (p0) REVERT: S 193 MET cc_start: 0.7566 (tpp) cc_final: 0.7112 (tpp) REVERT: S 250 PHE cc_start: 0.7658 (m-80) cc_final: 0.7428 (m-80) REVERT: S 294 MET cc_start: 0.7390 (mmm) cc_final: 0.7010 (mmm) REVERT: W 391 PRO cc_start: 0.8844 (Cg_exo) cc_final: 0.8628 (Cg_endo) REVERT: Z 389 PRO cc_start: 0.9185 (Cg_exo) cc_final: 0.8924 (Cg_endo) REVERT: AL 33 ASN cc_start: 0.8023 (OUTLIER) cc_final: 0.7598 (p0) REVERT: a 366 LEU cc_start: 0.8856 (OUTLIER) cc_final: 0.8576 (pp) REVERT: g 294 MET cc_start: 0.7975 (mmm) cc_final: 0.7318 (mmm) REVERT: j 282 LEU cc_start: 0.8926 (OUTLIER) cc_final: 0.8668 (tt) REVERT: l 267 MET cc_start: 0.7238 (pmm) cc_final: 0.7003 (pmm) REVERT: n 193 MET cc_start: 0.7906 (tpt) cc_final: 0.7368 (tpp) REVERT: o 173 ASN cc_start: 0.7777 (OUTLIER) cc_final: 0.7286 (p0) REVERT: p 102 LYS cc_start: 0.8460 (ttpt) cc_final: 0.8248 (mtpp) REVERT: q 173 ASN cc_start: 0.6966 (OUTLIER) cc_final: 0.6521 (p0) REVERT: r 102 LYS cc_start: 0.7431 (pttt) cc_final: 0.6832 (pttt) REVERT: v 73 LYS cc_start: 0.8390 (ttpp) cc_final: 0.8047 (ttpp) REVERT: v 173 ASN cc_start: 0.7847 (OUTLIER) cc_final: 0.7580 (p0) REVERT: w 181 ASP cc_start: 0.8122 (p0) cc_final: 0.7759 (p0) REVERT: y 175 PHE cc_start: 0.7242 (m-80) cc_final: 0.6984 (m-80) REVERT: AK 187 LEU cc_start: 0.8395 (OUTLIER) cc_final: 0.8057 (pp) REVERT: A 107 MET cc_start: 0.8535 (tmm) cc_final: 0.8202 (tmm) REVERT: A 183 MET cc_start: 0.5468 (ttt) cc_final: 0.4784 (mpp) REVERT: D 183 MET cc_start: 0.2016 (mtp) cc_final: 0.1777 (mtm) REVERT: D 199 ASP cc_start: 0.6785 (p0) cc_final: 0.6546 (p0) REVERT: F 88 LEU cc_start: 0.7048 (OUTLIER) cc_final: 0.6847 (mm) REVERT: H 199 ASP cc_start: 0.6752 (p0) cc_final: 0.6455 (p0) REVERT: I 183 MET cc_start: 0.4996 (mpp) cc_final: 0.4060 (mtt) REVERT: J 88 LEU cc_start: 0.8010 (OUTLIER) cc_final: 0.7737 (mm) REVERT: K 62 MET cc_start: 0.8367 (tmm) cc_final: 0.8149 (ppp) REVERT: L 333 ASP cc_start: 0.6062 (OUTLIER) cc_final: 0.5631 (t0) REVERT: M 399 VAL cc_start: -0.0478 (OUTLIER) cc_final: -0.0865 (m) REVERT: N 165 MET cc_start: 0.8269 (mmp) cc_final: 0.7966 (mmp) REVERT: N 292 MET cc_start: 0.5615 (pmm) cc_final: 0.4839 (pmm) outliers start: 275 outliers final: 230 residues processed: 1237 average time/residue: 1.2685 time to fit residues: 2746.6164 Evaluate side-chains 1245 residues out of total 16028 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 247 poor density : 998 time to evaluate : 13.404 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 187 LEU Chi-restraints excluded: chain AA residue 200 THR Chi-restraints excluded: chain AB residue 53 LYS Chi-restraints excluded: chain AB residue 95 VAL Chi-restraints excluded: chain AB residue 181 ASP Chi-restraints excluded: chain AC residue 53 LYS Chi-restraints excluded: chain AC residue 117 LEU Chi-restraints excluded: chain AC residue 151 LEU Chi-restraints excluded: chain AD residue 53 LYS Chi-restraints excluded: chain AD residue 154 TYR Chi-restraints excluded: chain AD residue 171 LEU Chi-restraints excluded: chain AD residue 178 VAL Chi-restraints excluded: chain AE residue 117 LEU Chi-restraints excluded: chain AE residue 130 ILE Chi-restraints excluded: chain AE residue 146 VAL Chi-restraints excluded: chain AE residue 162 HIS Chi-restraints excluded: chain AE residue 164 ILE Chi-restraints excluded: chain AF residue 23 LEU Chi-restraints excluded: chain AF residue 178 VAL Chi-restraints excluded: chain AG residue 117 LEU Chi-restraints excluded: chain AG residue 166 ASP Chi-restraints excluded: chain AG residue 173 ASN Chi-restraints excluded: chain AG residue 179 ASP Chi-restraints excluded: chain AG residue 187 LEU Chi-restraints excluded: chain 0 residue 70 ASP Chi-restraints excluded: chain 0 residue 93 ASP Chi-restraints excluded: chain 0 residue 109 ARG Chi-restraints excluded: chain 0 residue 167 LEU Chi-restraints excluded: chain 0 residue 213 LYS Chi-restraints excluded: chain 1 residue 152 LEU Chi-restraints excluded: chain 1 residue 220 MET Chi-restraints excluded: chain 1 residue 221 ASP Chi-restraints excluded: chain 2 residue 165 LEU Chi-restraints excluded: chain 2 residue 166 TYR Chi-restraints excluded: chain 2 residue 209 THR Chi-restraints excluded: chain 3 residue 70 ASP Chi-restraints excluded: chain 3 residue 209 THR Chi-restraints excluded: chain 5 residue 26 ILE Chi-restraints excluded: chain 5 residue 105 GLN Chi-restraints excluded: chain 5 residue 186 SER Chi-restraints excluded: chain 7 residue 29 ILE Chi-restraints excluded: chain 7 residue 60 LEU Chi-restraints excluded: chain 9 residue 51 ILE Chi-restraints excluded: chain 9 residue 70 VAL Chi-restraints excluded: chain AH residue 47 ASN Chi-restraints excluded: chain AH residue 117 LEU Chi-restraints excluded: chain AH residue 130 ILE Chi-restraints excluded: chain AH residue 135 ASP Chi-restraints excluded: chain AH residue 148 LEU Chi-restraints excluded: chain AI residue 102 LYS Chi-restraints excluded: chain AI residue 146 VAL Chi-restraints excluded: chain AI residue 166 ASP Chi-restraints excluded: chain AI residue 173 ASN Chi-restraints excluded: chain E residue 219 ASN Chi-restraints excluded: chain E residue 363 ASP Chi-restraints excluded: chain E residue 381 MET Chi-restraints excluded: chain R residue 336 ILE Chi-restraints excluded: chain R residue 355 VAL Chi-restraints excluded: chain S residue 355 VAL Chi-restraints excluded: chain T residue 257 VAL Chi-restraints excluded: chain T residue 333 ASP Chi-restraints excluded: chain T residue 363 ASP Chi-restraints excluded: chain U residue 223 ILE Chi-restraints excluded: chain U residue 382 SER Chi-restraints excluded: chain V residue 355 VAL Chi-restraints excluded: chain W residue 257 VAL Chi-restraints excluded: chain W residue 355 VAL Chi-restraints excluded: chain Y residue 224 ASN Chi-restraints excluded: chain Y residue 226 ASN Chi-restraints excluded: chain Z residue 355 VAL Chi-restraints excluded: chain Z residue 363 ASP Chi-restraints excluded: chain AL residue 33 ASN Chi-restraints excluded: chain AL residue 135 ASP Chi-restraints excluded: chain AL residue 148 LEU Chi-restraints excluded: chain AL residue 154 TYR Chi-restraints excluded: chain AL residue 200 THR Chi-restraints excluded: chain a residue 223 ILE Chi-restraints excluded: chain a residue 232 ILE Chi-restraints excluded: chain a residue 355 VAL Chi-restraints excluded: chain a residue 366 LEU Chi-restraints excluded: chain b residue 215 ASP Chi-restraints excluded: chain b residue 275 LEU Chi-restraints excluded: chain b residue 283 MET Chi-restraints excluded: chain b residue 324 THR Chi-restraints excluded: chain b residue 336 ILE Chi-restraints excluded: chain b residue 349 THR Chi-restraints excluded: chain b residue 355 VAL Chi-restraints excluded: chain c residue 174 ASP Chi-restraints excluded: chain c residue 215 ASP Chi-restraints excluded: chain c residue 265 ASN Chi-restraints excluded: chain c residue 355 VAL Chi-restraints excluded: chain c residue 359 ILE Chi-restraints excluded: chain c residue 363 ASP Chi-restraints excluded: chain d residue 223 ILE Chi-restraints excluded: chain d residue 336 ILE Chi-restraints excluded: chain d residue 355 VAL Chi-restraints excluded: chain d residue 363 ASP Chi-restraints excluded: chain f residue 355 VAL Chi-restraints excluded: chain f residue 363 ASP Chi-restraints excluded: chain g residue 265 ASN Chi-restraints excluded: chain g residue 291 ILE Chi-restraints excluded: chain g residue 344 ASP Chi-restraints excluded: chain g residue 363 ASP Chi-restraints excluded: chain g residue 381 MET Chi-restraints excluded: chain g residue 382 SER Chi-restraints excluded: chain h residue 355 VAL Chi-restraints excluded: chain i residue 223 ILE Chi-restraints excluded: chain i residue 355 VAL Chi-restraints excluded: chain j residue 282 LEU Chi-restraints excluded: chain j residue 319 HIS Chi-restraints excluded: chain j residue 355 VAL Chi-restraints excluded: chain k residue 349 THR Chi-restraints excluded: chain k residue 355 VAL Chi-restraints excluded: chain k residue 366 LEU Chi-restraints excluded: chain l residue 326 VAL Chi-restraints excluded: chain l residue 363 ASP Chi-restraints excluded: chain m residue 265 ASN Chi-restraints excluded: chain n residue 355 VAL Chi-restraints excluded: chain n residue 359 ILE Chi-restraints excluded: chain n residue 365 TRP Chi-restraints excluded: chain o residue 135 ASP Chi-restraints excluded: chain o residue 173 ASN Chi-restraints excluded: chain o residue 202 VAL Chi-restraints excluded: chain p residue 73 LYS Chi-restraints excluded: chain p residue 117 LEU Chi-restraints excluded: chain p residue 146 VAL Chi-restraints excluded: chain p residue 162 HIS Chi-restraints excluded: chain p residue 185 VAL Chi-restraints excluded: chain q residue 95 VAL Chi-restraints excluded: chain q residue 154 TYR Chi-restraints excluded: chain q residue 173 ASN Chi-restraints excluded: chain q residue 178 VAL Chi-restraints excluded: chain q residue 200 THR Chi-restraints excluded: chain r residue 113 LEU Chi-restraints excluded: chain r residue 117 LEU Chi-restraints excluded: chain s residue 95 VAL Chi-restraints excluded: chain s residue 117 LEU Chi-restraints excluded: chain s residue 134 ILE Chi-restraints excluded: chain t residue 28 ASP Chi-restraints excluded: chain t residue 38 VAL Chi-restraints excluded: chain t residue 117 LEU Chi-restraints excluded: chain t residue 144 LYS Chi-restraints excluded: chain t residue 154 TYR Chi-restraints excluded: chain t residue 166 ASP Chi-restraints excluded: chain t residue 185 VAL Chi-restraints excluded: chain u residue 187 LEU Chi-restraints excluded: chain v residue 120 MET Chi-restraints excluded: chain v residue 166 ASP Chi-restraints excluded: chain v residue 173 ASN Chi-restraints excluded: chain w residue 54 LEU Chi-restraints excluded: chain w residue 164 ILE Chi-restraints excluded: chain x residue 39 LEU Chi-restraints excluded: chain x residue 53 LYS Chi-restraints excluded: chain x residue 117 LEU Chi-restraints excluded: chain x residue 146 VAL Chi-restraints excluded: chain y residue 101 GLU Chi-restraints excluded: chain y residue 146 VAL Chi-restraints excluded: chain y residue 166 ASP Chi-restraints excluded: chain y residue 181 ASP Chi-restraints excluded: chain z residue 53 LYS Chi-restraints excluded: chain z residue 146 VAL Chi-restraints excluded: chain AK residue 187 LEU Chi-restraints excluded: chain AK residue 200 THR Chi-restraints excluded: chain A residue 346 THR Chi-restraints excluded: chain A residue 399 VAL Chi-restraints excluded: chain A residue 511 PHE Chi-restraints excluded: chain B residue 49 MET Chi-restraints excluded: chain B residue 310 ILE Chi-restraints excluded: chain B residue 346 THR Chi-restraints excluded: chain B residue 510 VAL Chi-restraints excluded: chain C residue 88 LEU Chi-restraints excluded: chain C residue 399 VAL Chi-restraints excluded: chain D residue 88 LEU Chi-restraints excluded: chain D residue 116 ASN Chi-restraints excluded: chain D residue 399 VAL Chi-restraints excluded: chain D residue 447 LEU Chi-restraints excluded: chain D residue 503 ASN Chi-restraints excluded: chain F residue 81 LEU Chi-restraints excluded: chain F residue 84 LEU Chi-restraints excluded: chain F residue 88 LEU Chi-restraints excluded: chain F residue 111 VAL Chi-restraints excluded: chain F residue 118 SER Chi-restraints excluded: chain F residue 292 MET Chi-restraints excluded: chain F residue 328 SER Chi-restraints excluded: chain F residue 346 THR Chi-restraints excluded: chain F residue 397 ARG Chi-restraints excluded: chain F residue 399 VAL Chi-restraints excluded: chain F residue 444 VAL Chi-restraints excluded: chain G residue 363 LYS Chi-restraints excluded: chain G residue 409 MET Chi-restraints excluded: chain G residue 469 VAL Chi-restraints excluded: chain G residue 510 VAL Chi-restraints excluded: chain H residue 40 ASP Chi-restraints excluded: chain H residue 68 ILE Chi-restraints excluded: chain H residue 84 LEU Chi-restraints excluded: chain H residue 306 LEU Chi-restraints excluded: chain H residue 346 THR Chi-restraints excluded: chain H residue 397 ARG Chi-restraints excluded: chain H residue 399 VAL Chi-restraints excluded: chain H residue 511 PHE Chi-restraints excluded: chain H residue 523 THR Chi-restraints excluded: chain I residue 266 ASN Chi-restraints excluded: chain I residue 346 THR Chi-restraints excluded: chain I residue 503 ASN Chi-restraints excluded: chain I residue 511 PHE Chi-restraints excluded: chain J residue 40 ASP Chi-restraints excluded: chain J residue 88 LEU Chi-restraints excluded: chain J residue 399 VAL Chi-restraints excluded: chain J residue 554 LEU Chi-restraints excluded: chain K residue 266 ASN Chi-restraints excluded: chain K residue 346 THR Chi-restraints excluded: chain K residue 426 LEU Chi-restraints excluded: chain K residue 503 ASN Chi-restraints excluded: chain K residue 511 PHE Chi-restraints excluded: chain L residue 68 ILE Chi-restraints excluded: chain L residue 288 HIS Chi-restraints excluded: chain L residue 333 ASP Chi-restraints excluded: chain L residue 346 THR Chi-restraints excluded: chain L residue 399 VAL Chi-restraints excluded: chain L residue 503 ASN Chi-restraints excluded: chain L residue 511 PHE Chi-restraints excluded: chain M residue 40 ASP Chi-restraints excluded: chain M residue 81 LEU Chi-restraints excluded: chain M residue 111 VAL Chi-restraints excluded: chain M residue 288 HIS Chi-restraints excluded: chain M residue 292 MET Chi-restraints excluded: chain M residue 397 ARG Chi-restraints excluded: chain M residue 399 VAL Chi-restraints excluded: chain M residue 511 PHE Chi-restraints excluded: chain N residue 81 LEU Chi-restraints excluded: chain N residue 111 VAL Chi-restraints excluded: chain N residue 116 ASN Chi-restraints excluded: chain N residue 117 VAL Chi-restraints excluded: chain N residue 266 ASN Chi-restraints excluded: chain N residue 397 ARG Chi-restraints excluded: chain N residue 399 VAL Chi-restraints excluded: chain N residue 408 THR Chi-restraints excluded: chain N residue 441 THR Chi-restraints excluded: chain N residue 509 ARG Chi-restraints excluded: chain N residue 511 PHE Chi-restraints excluded: chain O residue 288 HIS Chi-restraints excluded: chain O residue 511 PHE Chi-restraints excluded: chain P residue 266 ASN Chi-restraints excluded: chain P residue 346 THR Chi-restraints excluded: chain P residue 399 VAL Chi-restraints excluded: chain P residue 410 ILE Chi-restraints excluded: chain P residue 511 PHE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1839 random chunks: chunk 894 optimal weight: 0.9990 chunk 1158 optimal weight: 50.0000 chunk 1554 optimal weight: 8.9990 chunk 446 optimal weight: 8.9990 chunk 1345 optimal weight: 10.0000 chunk 215 optimal weight: 9.9990 chunk 405 optimal weight: 0.7980 chunk 1461 optimal weight: 9.9990 chunk 611 optimal weight: 0.9980 chunk 1500 optimal weight: 10.0000 chunk 185 optimal weight: 10.0000 overall best weight: 4.1586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** AA 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 42 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 9 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 309 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 309 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 139 ASN ** x 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 216 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3170 r_free = 0.3170 target = 0.046158 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.2542 r_free = 0.2542 target = 0.028551 restraints weight = 1234825.278| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 50)----------------| | r_work = 0.2587 r_free = 0.2587 target = 0.029817 restraints weight = 567300.007| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 47)----------------| | r_work = 0.2617 r_free = 0.2617 target = 0.030667 restraints weight = 348935.952| |-----------------------------------------------------------------------------| r_work (final): 0.2581 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2580 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2580 r_free = 0.2580 target_work(ls_wunit_k1) = 0.030 | | occupancies: max = 1.00 min = 0.40 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2580 r_free = 0.2580 target_work(ls_wunit_k1) = 0.030 | | occupancies: max = 1.00 min = 0.31 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2580 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8764 moved from start: 0.4799 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.236 150839 Z= 0.252 Angle : 0.665 59.197 204308 Z= 0.332 Chirality : 0.045 1.425 22772 Planarity : 0.004 0.061 26416 Dihedral : 4.198 49.928 20514 Min Nonbonded Distance : 1.942 Molprobity Statistics. All-atom Clashscore : 12.74 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.49 % Favored : 96.50 % Rotamer: Outliers : 1.70 % Allowed : 18.15 % Favored : 80.15 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 4.98 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.09 (0.06), residues: 18453 helix: 1.00 (0.07), residues: 5899 sheet: 0.38 (0.07), residues: 5433 loop : -0.92 (0.07), residues: 7121 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.001 TRP W 259 HIS 0.018 0.001 HIS H 288 PHE 0.019 0.001 PHEAE 170 TYR 0.024 0.001 TYR 1 164 ARG 0.015 0.000 ARG q 80 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 45516.41 seconds wall clock time: 791 minutes 39.62 seconds (47499.62 seconds total)