Starting phenix.real_space_refine on Sun Mar 17 22:20:38 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6pns_20398/03_2024/6pns_20398.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6pns_20398/03_2024/6pns_20398.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6pns_20398/03_2024/6pns_20398.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6pns_20398/03_2024/6pns_20398.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6pns_20398/03_2024/6pns_20398.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6pns_20398/03_2024/6pns_20398.pdb" } resolution = 3.7 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.003 sd= 0.009 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 469 5.16 5 C 51867 2.51 5 N 14077 2.21 5 O 14887 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 18": "NH1" <-> "NH2" Residue "A GLU 29": "OE1" <-> "OE2" Residue "A ARG 54": "NH1" <-> "NH2" Residue "A GLU 58": "OE1" <-> "OE2" Residue "A ARG 61": "NH1" <-> "NH2" Residue "A ARG 116": "NH1" <-> "NH2" Residue "A ARG 122": "NH1" <-> "NH2" Residue "A GLU 123": "OE1" <-> "OE2" Residue "A GLU 132": "OE1" <-> "OE2" Residue "A GLU 138": "OE1" <-> "OE2" Residue "A ARG 177": "NH1" <-> "NH2" Residue "A PHE 182": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 187": "NH1" <-> "NH2" Residue "A GLU 206": "OE1" <-> "OE2" Residue "A ARG 221": "NH1" <-> "NH2" Residue "A GLU 226": "OE1" <-> "OE2" Residue "A GLU 231": "OE1" <-> "OE2" Residue "A ARG 262": "NH1" <-> "NH2" Residue "A ARG 301": "NH1" <-> "NH2" Residue "A GLU 303": "OE1" <-> "OE2" Residue "A GLU 318": "OE1" <-> "OE2" Residue "A GLU 325": "OE1" <-> "OE2" Residue "A GLU 329": "OE1" <-> "OE2" Residue "A PHE 394": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 428": "NH1" <-> "NH2" Residue "A GLU 455": "OE1" <-> "OE2" Residue "A ARG 461": "NH1" <-> "NH2" Residue "A ARG 477": "NH1" <-> "NH2" Residue "A ARG 512": "NH1" <-> "NH2" Residue "A GLU 542": "OE1" <-> "OE2" Residue "A ARG 546": "NH1" <-> "NH2" Residue "A GLU 634": "OE1" <-> "OE2" Residue "A GLU 643": "OE1" <-> "OE2" Residue "A GLU 670": "OE1" <-> "OE2" Residue "A ARG 695": "NH1" <-> "NH2" Residue "A GLU 745": "OE1" <-> "OE2" Residue "A GLU 759": "OE1" <-> "OE2" Residue "A PHE 768": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 797": "OE1" <-> "OE2" Residue "A ARG 827": "NH1" <-> "NH2" Residue "A GLU 834": "OE1" <-> "OE2" Residue "A GLU 840": "OE1" <-> "OE2" Residue "A ARG 884": "NH1" <-> "NH2" Residue "A GLU 888": "OE1" <-> "OE2" Residue "A ARG 895": "NH1" <-> "NH2" Residue "A GLU 970": "OE1" <-> "OE2" Residue "A ARG 976": "NH1" <-> "NH2" Residue "A GLU 1010": "OE1" <-> "OE2" Residue "A ARG 1020": "NH1" <-> "NH2" Residue "A GLU 1047": "OE1" <-> "OE2" Residue "A ARG 1116": "NH1" <-> "NH2" Residue "A ARG 1172": "NH1" <-> "NH2" Residue "A GLU 1202": "OE1" <-> "OE2" Residue "A ARG 1244": "NH1" <-> "NH2" Residue "A ARG 1274": "NH1" <-> "NH2" Residue "A ARG 1291": "NH1" <-> "NH2" Residue "B ARG 100": "NH1" <-> "NH2" Residue "B ARG 103": "NH1" <-> "NH2" Residue "B GLU 109": "OE1" <-> "OE2" Residue "B GLU 122": "OE1" <-> "OE2" Residue "B ARG 154": "NH1" <-> "NH2" Residue "B GLU 167": "OE1" <-> "OE2" Residue "B PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 193": "OE1" <-> "OE2" Residue "B ARG 200": "NH1" <-> "NH2" Residue "B GLU 211": "OE1" <-> "OE2" Residue "B GLU 225": "OE1" <-> "OE2" Residue "B GLU 231": "OE1" <-> "OE2" Residue "B ARG 259": "NH1" <-> "NH2" Residue "B GLU 301": "OE1" <-> "OE2" Residue "B PHE 387": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 413": "NH1" <-> "NH2" Residue "B GLU 423": "OE1" <-> "OE2" Residue "B ARG 431": "NH1" <-> "NH2" Residue "B GLU 461": "OE1" <-> "OE2" Residue "B ARG 502": "NH1" <-> "NH2" Residue "B GLU 512": "OE1" <-> "OE2" Residue "B ARG 529": "NH1" <-> "NH2" Residue "B GLU 585": "OE1" <-> "OE2" Residue "B GLU 695": "OE1" <-> "OE2" Residue "B ARG 722": "NH1" <-> "NH2" Residue "B GLU 733": "OE1" <-> "OE2" Residue "B ARG 740": "NH1" <-> "NH2" Residue "B ARG 789": "NH1" <-> "NH2" Residue "B GLU 820": "OE1" <-> "OE2" Residue "B GLU 859": "OE1" <-> "OE2" Residue "B ARG 860": "NH1" <-> "NH2" Residue "B ARG 882": "NH1" <-> "NH2" Residue "C ARG 8": "NH1" <-> "NH2" Residue "C GLU 10": "OE1" <-> "OE2" Residue "C GLU 56": "OE1" <-> "OE2" Residue "C GLU 77": "OE1" <-> "OE2" Residue "C GLU 122": "OE1" <-> "OE2" Residue "C GLU 124": "OE1" <-> "OE2" Residue "C ARG 151": "NH1" <-> "NH2" Residue "C GLU 157": "OE1" <-> "OE2" Residue "C GLU 160": "OE1" <-> "OE2" Residue "C GLU 167": "OE1" <-> "OE2" Residue "C GLU 193": "OE1" <-> "OE2" Residue "C GLU 211": "OE1" <-> "OE2" Residue "C GLU 231": "OE1" <-> "OE2" Residue "C GLU 240": "OE1" <-> "OE2" Residue "C ARG 241": "NH1" <-> "NH2" Residue "C GLU 253": "OE1" <-> "OE2" Residue "C ARG 283": "NH1" <-> "NH2" Residue "C ARG 317": "NH1" <-> "NH2" Residue "C ARG 413": "NH1" <-> "NH2" Residue "C ARG 431": "NH1" <-> "NH2" Residue "C GLU 499": "OE1" <-> "OE2" Residue "C ARG 529": "NH1" <-> "NH2" Residue "C GLU 591": "OE1" <-> "OE2" Residue "C ARG 615": "NH1" <-> "NH2" Residue "C GLU 712": "OE1" <-> "OE2" Residue "C GLU 724": "OE1" <-> "OE2" Residue "C GLU 737": "OE1" <-> "OE2" Residue "C GLU 747": "OE1" <-> "OE2" Residue "C ARG 862": "NH1" <-> "NH2" Residue "C ARG 873": "NH1" <-> "NH2" Residue "D GLU 38": "OE1" <-> "OE2" Residue "D ARG 100": "NH1" <-> "NH2" Residue "D ARG 103": "NH1" <-> "NH2" Residue "D ARG 154": "NH1" <-> "NH2" Residue "D ARG 200": "NH1" <-> "NH2" Residue "D GLU 240": "OE1" <-> "OE2" Residue "D GLU 253": "OE1" <-> "OE2" Residue "D ARG 259": "NH1" <-> "NH2" Residue "D GLU 363": "OE1" <-> "OE2" Residue "D ARG 413": "NH1" <-> "NH2" Residue "D ARG 431": "NH1" <-> "NH2" Residue "D GLU 458": "OE1" <-> "OE2" Residue "D GLU 461": "OE1" <-> "OE2" Residue "D TYR 494": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 502": "NH1" <-> "NH2" Residue "D ARG 529": "NH1" <-> "NH2" Residue "D GLU 585": "OE1" <-> "OE2" Residue "D ARG 722": "NH1" <-> "NH2" Residue "D ARG 740": "NH1" <-> "NH2" Residue "D ARG 789": "NH1" <-> "NH2" Residue "D ARG 860": "NH1" <-> "NH2" Residue "D ARG 882": "NH1" <-> "NH2" Residue "E ARG 8": "NH1" <-> "NH2" Residue "E GLU 10": "OE1" <-> "OE2" Residue "E GLU 19": "OE1" <-> "OE2" Residue "E GLU 56": "OE1" <-> "OE2" Residue "E GLU 77": "OE1" <-> "OE2" Residue "E ARG 151": "NH1" <-> "NH2" Residue "E GLU 160": "OE1" <-> "OE2" Residue "E GLU 162": "OE1" <-> "OE2" Residue "E GLU 167": "OE1" <-> "OE2" Residue "E GLU 231": "OE1" <-> "OE2" Residue "E ARG 241": "NH1" <-> "NH2" Residue "E ARG 283": "NH1" <-> "NH2" Residue "E ARG 317": "NH1" <-> "NH2" Residue "E ARG 413": "NH1" <-> "NH2" Residue "E ARG 431": "NH1" <-> "NH2" Residue "E GLU 481": "OE1" <-> "OE2" Residue "E GLU 512": "OE1" <-> "OE2" Residue "E ARG 529": "NH1" <-> "NH2" Residue "E GLU 591": "OE1" <-> "OE2" Residue "E ARG 615": "NH1" <-> "NH2" Residue "E GLU 719": "OE1" <-> "OE2" Residue "E GLU 737": "OE1" <-> "OE2" Residue "E GLU 747": "OE1" <-> "OE2" Residue "E GLU 859": "OE1" <-> "OE2" Residue "E ARG 862": "NH1" <-> "NH2" Residue "E ARG 873": "NH1" <-> "NH2" Residue "F ARG 100": "NH1" <-> "NH2" Residue "F ARG 103": "NH1" <-> "NH2" Residue "F GLU 110": "OE1" <-> "OE2" Residue "F ARG 154": "NH1" <-> "NH2" Residue "F GLU 167": "OE1" <-> "OE2" Residue "F ARG 200": "NH1" <-> "NH2" Residue "F GLU 231": "OE1" <-> "OE2" Residue "F ARG 259": "NH1" <-> "NH2" Residue "F ARG 413": "NH1" <-> "NH2" Residue "F ARG 431": "NH1" <-> "NH2" Residue "F ARG 502": "NH1" <-> "NH2" Residue "F ARG 529": "NH1" <-> "NH2" Residue "F GLU 585": "OE1" <-> "OE2" Residue "F GLU 606": "OE1" <-> "OE2" Residue "F GLU 712": "OE1" <-> "OE2" Residue "F GLU 719": "OE1" <-> "OE2" Residue "F ARG 722": "NH1" <-> "NH2" Residue "F GLU 737": "OE1" <-> "OE2" Residue "F ARG 740": "NH1" <-> "NH2" Residue "F ARG 789": "NH1" <-> "NH2" Residue "F GLU 806": "OE1" <-> "OE2" Residue "F GLU 831": "OE1" <-> "OE2" Residue "F GLU 859": "OE1" <-> "OE2" Residue "F ARG 860": "NH1" <-> "NH2" Residue "F ARG 882": "NH1" <-> "NH2" Residue "G ARG 8": "NH1" <-> "NH2" Residue "G GLU 109": "OE1" <-> "OE2" Residue "G GLU 110": "OE1" <-> "OE2" Residue "G ARG 151": "NH1" <-> "NH2" Residue "G GLU 167": "OE1" <-> "OE2" Residue "G GLU 193": "OE1" <-> "OE2" Residue "G ARG 241": "NH1" <-> "NH2" Residue "G ASP 257": "OD1" <-> "OD2" Residue "G ARG 283": "NH1" <-> "NH2" Residue "G ARG 317": "NH1" <-> "NH2" Residue "G PHE 387": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 413": "NH1" <-> "NH2" Residue "G ARG 431": "NH1" <-> "NH2" Residue "G TYR 494": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 529": "NH1" <-> "NH2" Residue "G GLU 585": "OE1" <-> "OE2" Residue "G GLU 591": "OE1" <-> "OE2" Residue "G ARG 615": "NH1" <-> "NH2" Residue "G GLU 695": "OE1" <-> "OE2" Residue "G GLU 724": "OE1" <-> "OE2" Residue "G GLU 737": "OE1" <-> "OE2" Residue "G ARG 862": "NH1" <-> "NH2" Residue "G ARG 873": "NH1" <-> "NH2" Residue "H GLU 77": "OE1" <-> "OE2" Residue "H ARG 100": "NH1" <-> "NH2" Residue "H ARG 103": "NH1" <-> "NH2" Residue "H ARG 154": "NH1" <-> "NH2" Residue "H ARG 200": "NH1" <-> "NH2" Residue "H GLU 225": "OE1" <-> "OE2" Residue "H GLU 231": "OE1" <-> "OE2" Residue "H GLU 253": "OE1" <-> "OE2" Residue "H ARG 259": "NH1" <-> "NH2" Residue "H GLU 363": "OE1" <-> "OE2" Residue "H ARG 413": "NH1" <-> "NH2" Residue "H ARG 431": "NH1" <-> "NH2" Residue "H TYR 494": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 502": "NH1" <-> "NH2" Residue "H ARG 529": "NH1" <-> "NH2" Residue "H GLU 600": "OE1" <-> "OE2" Residue "H GLU 606": "OE1" <-> "OE2" Residue "H PHE 636": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 646": "OE1" <-> "OE2" Residue "H GLU 695": "OE1" <-> "OE2" Residue "H GLU 719": "OE1" <-> "OE2" Residue "H ARG 722": "NH1" <-> "NH2" Residue "H GLU 737": "OE1" <-> "OE2" Residue "H ARG 740": "NH1" <-> "NH2" Residue "H ARG 789": "NH1" <-> "NH2" Residue "H GLU 806": "OE1" <-> "OE2" Residue "H GLU 831": "OE1" <-> "OE2" Residue "H ARG 860": "NH1" <-> "NH2" Residue "H ARG 882": "NH1" <-> "NH2" Residue "I ARG 8": "NH1" <-> "NH2" Residue "I GLU 10": "OE1" <-> "OE2" Residue "I GLU 77": "OE1" <-> "OE2" Residue "I GLU 122": "OE1" <-> "OE2" Residue "I ARG 151": "NH1" <-> "NH2" Residue "I GLU 160": "OE1" <-> "OE2" Residue "I GLU 162": "OE1" <-> "OE2" Residue "I GLU 193": "OE1" <-> "OE2" Residue "I ASP 201": "OD1" <-> "OD2" Residue "I ARG 241": "NH1" <-> "NH2" Residue "I ARG 283": "NH1" <-> "NH2" Residue "I ARG 317": "NH1" <-> "NH2" Residue "I ARG 413": "NH1" <-> "NH2" Residue "I GLU 423": "OE1" <-> "OE2" Residue "I ARG 431": "NH1" <-> "NH2" Residue "I ARG 529": "NH1" <-> "NH2" Residue "I ARG 615": "NH1" <-> "NH2" Residue "I GLU 686": "OE1" <-> "OE2" Residue "I GLU 695": "OE1" <-> "OE2" Residue "I GLU 712": "OE1" <-> "OE2" Residue "I GLU 724": "OE1" <-> "OE2" Residue "I GLU 733": "OE1" <-> "OE2" Residue "I GLU 747": "OE1" <-> "OE2" Residue "I ARG 862": "NH1" <-> "NH2" Residue "I ARG 873": "NH1" <-> "NH2" Residue "J ARG 55": "NH1" <-> "NH2" Residue "J ARG 100": "NH1" <-> "NH2" Residue "J ARG 103": "NH1" <-> "NH2" Residue "J GLU 110": "OE1" <-> "OE2" Residue "J GLU 120": "OE1" <-> "OE2" Residue "J ARG 154": "NH1" <-> "NH2" Residue "J GLU 167": "OE1" <-> "OE2" Residue "J ARG 200": "NH1" <-> "NH2" Residue "J GLU 225": "OE1" <-> "OE2" Residue "J GLU 231": "OE1" <-> "OE2" Residue "J ARG 259": "NH1" <-> "NH2" Residue "J GLU 363": "OE1" <-> "OE2" Residue "J ARG 413": "NH1" <-> "NH2" Residue "J ARG 431": "NH1" <-> "NH2" Residue "J ARG 460": "NH1" <-> "NH2" Residue "J GLU 461": "OE1" <-> "OE2" Residue "J ARG 502": "NH1" <-> "NH2" Residue "J ARG 529": "NH1" <-> "NH2" Residue "J GLU 585": "OE1" <-> "OE2" Residue "J GLU 600": "OE1" <-> "OE2" Residue "J ARG 722": "NH1" <-> "NH2" Residue "J GLU 733": "OE1" <-> "OE2" Residue "J GLU 737": "OE1" <-> "OE2" Residue "J ARG 740": "NH1" <-> "NH2" Residue "J ARG 789": "NH1" <-> "NH2" Residue "J GLU 820": "OE1" <-> "OE2" Residue "J ARG 860": "NH1" <-> "NH2" Residue "J ARG 882": "NH1" <-> "NH2" Residue "K ARG 8": "NH1" <-> "NH2" Residue "K GLU 77": "OE1" <-> "OE2" Residue "K GLU 109": "OE1" <-> "OE2" Residue "K GLU 110": "OE1" <-> "OE2" Residue "K GLU 120": "OE1" <-> "OE2" Residue "K PHE 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 151": "NH1" <-> "NH2" Residue "K GLU 160": "OE1" <-> "OE2" Residue "K PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 211": "OE1" <-> "OE2" Residue "K TYR 223": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 241": "NH1" <-> "NH2" Residue "K GLU 253": "OE1" <-> "OE2" Residue "K ARG 283": "NH1" <-> "NH2" Residue "K ARG 317": "NH1" <-> "NH2" Residue "K ARG 413": "NH1" <-> "NH2" Residue "K ARG 431": "NH1" <-> "NH2" Residue "K ARG 529": "NH1" <-> "NH2" Residue "K GLU 536": "OE1" <-> "OE2" Residue "K GLU 594": "OE1" <-> "OE2" Residue "K ARG 615": "NH1" <-> "NH2" Residue "K GLU 831": "OE1" <-> "OE2" Residue "K GLU 859": "OE1" <-> "OE2" Residue "K ARG 862": "NH1" <-> "NH2" Residue "K ARG 873": "NH1" <-> "NH2" Time to flip residues: 0.19s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 81300 Number of models: 1 Model: "" Number of chains: 11 Chain: "A" Number of atoms: 10432 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1291, 10432 Classifications: {'peptide': 1291} Link IDs: {'PTRANS': 50, 'TRANS': 1240} Chain breaks: 2 Chain: "B" Number of atoms: 7053 Number of conformers: 1 Conformer: "" Number of residues, atoms: 873, 7053 Classifications: {'peptide': 873} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 44, 'TRANS': 828} Chain: "C" Number of atoms: 7151 Number of conformers: 1 Conformer: "" Number of residues, atoms: 885, 7151 Classifications: {'peptide': 885} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 47, 'TRANS': 837} Chain breaks: 1 Chain: "D" Number of atoms: 6983 Number of conformers: 1 Conformer: "" Number of residues, atoms: 865, 6983 Classifications: {'peptide': 865} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 45, 'TRANS': 819} Chain breaks: 1 Chain: "E" Number of atoms: 7151 Number of conformers: 1 Conformer: "" Number of residues, atoms: 885, 7151 Classifications: {'peptide': 885} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 47, 'TRANS': 837} Chain breaks: 1 Chain: "F" Number of atoms: 6996 Number of conformers: 1 Conformer: "" Number of residues, atoms: 867, 6996 Classifications: {'peptide': 867} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 45, 'TRANS': 821} Chain breaks: 1 Chain: "G" Number of atoms: 7151 Number of conformers: 1 Conformer: "" Number of residues, atoms: 885, 7151 Classifications: {'peptide': 885} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 47, 'TRANS': 837} Chain breaks: 1 Chain: "H" Number of atoms: 7057 Number of conformers: 1 Conformer: "" Number of residues, atoms: 874, 7057 Classifications: {'peptide': 874} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 45, 'TRANS': 828} Chain: "I" Number of atoms: 7151 Number of conformers: 1 Conformer: "" Number of residues, atoms: 885, 7151 Classifications: {'peptide': 885} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 47, 'TRANS': 837} Chain breaks: 1 Chain: "J" Number of atoms: 7024 Number of conformers: 1 Conformer: "" Number of residues, atoms: 869, 7024 Classifications: {'peptide': 869} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 44, 'TRANS': 824} Chain: "K" Number of atoms: 7151 Number of conformers: 1 Conformer: "" Number of residues, atoms: 885, 7151 Classifications: {'peptide': 885} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 47, 'TRANS': 837} Chain breaks: 1 Time building chain proxies: 30.92, per 1000 atoms: 0.38 Number of scatterers: 81300 At special positions: 0 Unit cell: (337.28, 330.48, 134.64, 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 469 16.00 O 14887 8.00 N 14077 7.00 C 51867 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 23.40 Conformation dependent library (CDL) restraints added in 10.5 seconds 20048 Ramachandran restraints generated. 10024 Oldfield, 0 Emsley, 10024 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 19166 Finding SS restraints... Secondary structure from input PDB file: 413 helices and 146 sheets defined 42.7% alpha, 10.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 7.32 Creating SS restraints... Processing helix chain 'A' and resid 4 through 20 removed outlier: 3.506A pdb=" N ARG A 14 " --> pdb=" O GLN A 10 " (cutoff:3.500A) Processing helix chain 'A' and resid 39 through 49 removed outlier: 3.576A pdb=" N ARG A 45 " --> pdb=" O ILE A 41 " (cutoff:3.500A) Processing helix chain 'A' and resid 55 through 65 removed outlier: 3.600A pdb=" N ILE A 59 " --> pdb=" O GLN A 55 " (cutoff:3.500A) Processing helix chain 'A' and resid 92 through 101 removed outlier: 3.543A pdb=" N GLU A 96 " --> pdb=" O SER A 92 " (cutoff:3.500A) Processing helix chain 'A' and resid 104 through 108 removed outlier: 3.895A pdb=" N GLU A 107 " --> pdb=" O PRO A 104 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N LEU A 108 " --> pdb=" O TRP A 105 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 104 through 108' Processing helix chain 'A' and resid 127 through 139 Processing helix chain 'A' and resid 146 through 161 removed outlier: 3.719A pdb=" N ALA A 159 " --> pdb=" O ASN A 155 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N GLU A 160 " --> pdb=" O GLU A 156 " (cutoff:3.500A) Processing helix chain 'A' and resid 165 through 176 removed outlier: 3.542A pdb=" N MET A 171 " --> pdb=" O GLY A 167 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N ASN A 176 " --> pdb=" O ALA A 172 " (cutoff:3.500A) Processing helix chain 'A' and resid 200 through 225 removed outlier: 3.639A pdb=" N MET A 220 " --> pdb=" O PHE A 216 " (cutoff:3.500A) Processing helix chain 'A' and resid 238 through 250 removed outlier: 3.794A pdb=" N LEU A 242 " --> pdb=" O ASP A 238 " (cutoff:3.500A) Processing helix chain 'A' and resid 253 through 261 removed outlier: 4.208A pdb=" N ASN A 259 " --> pdb=" O LYS A 255 " (cutoff:3.500A) Processing helix chain 'A' and resid 261 through 270 removed outlier: 3.569A pdb=" N VAL A 269 " --> pdb=" O TYR A 265 " (cutoff:3.500A) Processing helix chain 'A' and resid 315 through 338 removed outlier: 3.656A pdb=" N LYS A 336 " --> pdb=" O LYS A 332 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N GLY A 338 " --> pdb=" O SER A 334 " (cutoff:3.500A) Processing helix chain 'A' and resid 344 through 352 removed outlier: 3.804A pdb=" N GLU A 348 " --> pdb=" O LEU A 344 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N LYS A 349 " --> pdb=" O PRO A 345 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N MET A 350 " --> pdb=" O LEU A 346 " (cutoff:3.500A) Processing helix chain 'A' and resid 363 through 376 removed outlier: 3.584A pdb=" N MET A 367 " --> pdb=" O LYS A 363 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N LEU A 374 " --> pdb=" O ALA A 370 " (cutoff:3.500A) Processing helix chain 'A' and resid 377 through 381 removed outlier: 4.423A pdb=" N THR A 380 " --> pdb=" O GLN A 377 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N GLY A 381 " --> pdb=" O THR A 378 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 377 through 381' Processing helix chain 'A' and resid 405 through 427 removed outlier: 3.554A pdb=" N SER A 410 " --> pdb=" O VAL A 406 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N LYS A 418 " --> pdb=" O ARG A 414 " (cutoff:3.500A) Processing helix chain 'A' and resid 433 through 435 No H-bonds generated for 'chain 'A' and resid 433 through 435' Processing helix chain 'A' and resid 436 through 452 removed outlier: 4.674A pdb=" N LEU A 442 " --> pdb=" O TYR A 438 " (cutoff:3.500A) removed outlier: 4.633A pdb=" N ARG A 443 " --> pdb=" O THR A 439 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ASN A 447 " --> pdb=" O ARG A 443 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N GLY A 451 " --> pdb=" O ASN A 447 " (cutoff:3.500A) Processing helix chain 'A' and resid 480 through 485 removed outlier: 4.093A pdb=" N ILE A 483 " --> pdb=" O ALA A 480 " (cutoff:3.500A) Processing helix chain 'A' and resid 492 through 497 Processing helix chain 'A' and resid 526 through 536 Proline residue: A 532 - end of helix removed outlier: 3.802A pdb=" N ILE A 535 " --> pdb=" O VAL A 531 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N VAL A 536 " --> pdb=" O PRO A 532 " (cutoff:3.500A) Processing helix chain 'A' and resid 537 through 545 removed outlier: 3.523A pdb=" N GLU A 542 " --> pdb=" O LEU A 538 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N TYR A 543 " --> pdb=" O PRO A 539 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N PHE A 544 " --> pdb=" O LEU A 540 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N SER A 545 " --> pdb=" O ASN A 541 " (cutoff:3.500A) Processing helix chain 'A' and resid 557 through 562 removed outlier: 4.407A pdb=" N LYS A 561 " --> pdb=" O LYS A 557 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N VAL A 562 " --> pdb=" O ILE A 558 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 557 through 562' Processing helix chain 'A' and resid 577 through 584 removed outlier: 4.043A pdb=" N PHE A 581 " --> pdb=" O ALA A 577 " (cutoff:3.500A) Processing helix chain 'A' and resid 605 through 620 removed outlier: 3.976A pdb=" N ARG A 609 " --> pdb=" O ARG A 605 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N GLY A 611 " --> pdb=" O ASN A 607 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLU A 618 " --> pdb=" O GLN A 614 " (cutoff:3.500A) Processing helix chain 'A' and resid 621 through 624 Processing helix chain 'A' and resid 632 through 641 removed outlier: 3.584A pdb=" N ASP A 638 " --> pdb=" O GLU A 634 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N GLY A 640 " --> pdb=" O ILE A 636 " (cutoff:3.500A) Processing helix chain 'A' and resid 661 through 667 removed outlier: 3.896A pdb=" N ARG A 667 " --> pdb=" O ASP A 663 " (cutoff:3.500A) Processing helix chain 'A' and resid 690 through 696 removed outlier: 3.806A pdb=" N ILE A 696 " --> pdb=" O VAL A 692 " (cutoff:3.500A) Processing helix chain 'A' and resid 726 through 750 removed outlier: 3.885A pdb=" N SER A 732 " --> pdb=" O LEU A 728 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N HIS A 734 " --> pdb=" O ALA A 730 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N LEU A 741 " --> pdb=" O ALA A 737 " (cutoff:3.500A) Processing helix chain 'A' and resid 776 through 794 removed outlier: 3.514A pdb=" N ASP A 781 " --> pdb=" O THR A 777 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N LYS A 782 " --> pdb=" O LYS A 778 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N VAL A 783 " --> pdb=" O VAL A 779 " (cutoff:3.500A) Processing helix chain 'A' and resid 842 through 859 removed outlier: 3.670A pdb=" N ARG A 847 " --> pdb=" O GLN A 843 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N SER A 848 " --> pdb=" O GLY A 844 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N THR A 855 " --> pdb=" O GLN A 851 " (cutoff:3.500A) Processing helix chain 'A' and resid 862 through 874 removed outlier: 3.512A pdb=" N LEU A 868 " --> pdb=" O ASP A 864 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LEU A 870 " --> pdb=" O ALA A 866 " (cutoff:3.500A) Processing helix chain 'A' and resid 913 through 917 removed outlier: 4.028A pdb=" N LEU A 916 " --> pdb=" O PRO A 913 " (cutoff:3.500A) Processing helix chain 'A' and resid 937 through 947 removed outlier: 3.587A pdb=" N VAL A 942 " --> pdb=" O GLU A 938 " (cutoff:3.500A) Processing helix chain 'A' and resid 954 through 960 removed outlier: 3.631A pdb=" N ARG A 959 " --> pdb=" O ALA A 955 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N ILE A 960 " --> pdb=" O PRO A 956 " (cutoff:3.500A) Processing helix chain 'A' and resid 983 through 990 removed outlier: 4.057A pdb=" N LYS A 989 " --> pdb=" O SER A 985 " (cutoff:3.500A) Processing helix chain 'A' and resid 992 through 999 removed outlier: 3.658A pdb=" N ALA A 998 " --> pdb=" O ALA A 994 " (cutoff:3.500A) Processing helix chain 'A' and resid 1003 through 1010 removed outlier: 3.624A pdb=" N GLU A1009 " --> pdb=" O ILE A1005 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N GLU A1010 " --> pdb=" O ASN A1006 " (cutoff:3.500A) Processing helix chain 'A' and resid 1013 through 1017 removed outlier: 3.630A pdb=" N SER A1017 " --> pdb=" O GLY A1014 " (cutoff:3.500A) Processing helix chain 'A' and resid 1020 through 1030 Processing helix chain 'A' and resid 1032 through 1037 removed outlier: 3.562A pdb=" N ALA A1036 " --> pdb=" O LYS A1032 " (cutoff:3.500A) Processing helix chain 'A' and resid 1040 through 1054 removed outlier: 4.067A pdb=" N GLU A1045 " --> pdb=" O SER A1041 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N LEU A1046 " --> pdb=" O SER A1042 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N GLN A1049 " --> pdb=" O GLU A1045 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N LYS A1050 " --> pdb=" O LEU A1046 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ALA A1051 " --> pdb=" O GLU A1047 " (cutoff:3.500A) Processing helix chain 'A' and resid 1071 through 1078 removed outlier: 3.627A pdb=" N TYR A1074 " --> pdb=" O SER A1071 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ALA A1075 " --> pdb=" O THR A1072 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N LYS A1076 " --> pdb=" O SER A1073 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N PHE A1078 " --> pdb=" O ALA A1075 " (cutoff:3.500A) Processing helix chain 'A' and resid 1099 through 1109 removed outlier: 4.506A pdb=" N GLN A1105 " --> pdb=" O GLN A1101 " (cutoff:3.500A) Processing helix chain 'A' and resid 1120 through 1130 Processing helix chain 'A' and resid 1133 through 1139 removed outlier: 4.210A pdb=" N GLY A1137 " --> pdb=" O VAL A1133 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N PHE A1138 " --> pdb=" O VAL A1134 " (cutoff:3.500A) Processing helix chain 'A' and resid 1140 through 1151 removed outlier: 3.827A pdb=" N ILE A1144 " --> pdb=" O THR A1140 " (cutoff:3.500A) Processing helix chain 'A' and resid 1156 through 1166 removed outlier: 3.753A pdb=" N THR A1162 " --> pdb=" O GLY A1158 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N VAL A1163 " --> pdb=" O ASP A1159 " (cutoff:3.500A) Processing helix chain 'A' and resid 1170 through 1182 removed outlier: 3.872A pdb=" N GLU A1175 " --> pdb=" O THR A1171 " (cutoff:3.500A) removed outlier: 5.228A pdb=" N GLU A1176 " --> pdb=" O ARG A1172 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N LEU A1177 " --> pdb=" O VAL A1173 " (cutoff:3.500A) Processing helix chain 'A' and resid 1201 through 1206 removed outlier: 3.779A pdb=" N MET A1205 " --> pdb=" O ASP A1201 " (cutoff:3.500A) Processing helix chain 'A' and resid 1211 through 1219 removed outlier: 3.516A pdb=" N ILE A1215 " --> pdb=" O THR A1211 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N ASP A1216 " --> pdb=" O GLN A1212 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N THR A1217 " --> pdb=" O ASP A1213 " (cutoff:3.500A) Processing helix chain 'A' and resid 1226 through 1247 removed outlier: 3.815A pdb=" N GLN A1239 " --> pdb=" O LEU A1235 " (cutoff:3.500A) Processing helix chain 'A' and resid 1261 through 1277 removed outlier: 4.525A pdb=" N LYS A1267 " --> pdb=" O LYS A1263 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N ILE A1268 " --> pdb=" O LYS A1264 " (cutoff:3.500A) Processing helix chain 'A' and resid 1278 through 1283 removed outlier: 3.623A pdb=" N VAL A1282 " --> pdb=" O PRO A1278 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N LEU A1283 " --> pdb=" O LYS A1279 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1278 through 1283' Processing helix chain 'A' and resid 1291 through 1296 Processing helix chain 'A' and resid 1296 through 1301 removed outlier: 3.586A pdb=" N GLN A1300 " --> pdb=" O ASN A1296 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N PHE A1301 " --> pdb=" O LEU A1297 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1296 through 1301' Processing helix chain 'B' and resid 38 through 40 No H-bonds generated for 'chain 'B' and resid 38 through 40' Processing helix chain 'B' and resid 41 through 55 removed outlier: 3.636A pdb=" N ALA B 53 " --> pdb=" O ASP B 49 " (cutoff:3.500A) Processing helix chain 'B' and resid 61 through 75 removed outlier: 3.810A pdb=" N ILE B 67 " --> pdb=" O ASP B 63 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N ILE B 71 " --> pdb=" O ILE B 67 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N LYS B 72 " --> pdb=" O LEU B 68 " (cutoff:3.500A) removed outlier: 4.115A pdb=" N ALA B 73 " --> pdb=" O ASP B 69 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ALA B 75 " --> pdb=" O ILE B 71 " (cutoff:3.500A) Processing helix chain 'B' and resid 107 through 112 removed outlier: 3.579A pdb=" N SER B 112 " --> pdb=" O TYR B 108 " (cutoff:3.500A) Processing helix chain 'B' and resid 122 through 141 removed outlier: 3.675A pdb=" N ILE B 130 " --> pdb=" O PHE B 126 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N ILE B 131 " --> pdb=" O TYR B 127 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N LYS B 132 " --> pdb=" O SER B 128 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N PHE B 136 " --> pdb=" O LYS B 132 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ILE B 137 " --> pdb=" O LYS B 133 " (cutoff:3.500A) Processing helix chain 'B' and resid 171 through 175 removed outlier: 3.552A pdb=" N LEU B 175 " --> pdb=" O LEU B 172 " (cutoff:3.500A) Processing helix chain 'B' and resid 176 through 188 removed outlier: 3.898A pdb=" N MET B 182 " --> pdb=" O GLU B 178 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N GLN B 184 " --> pdb=" O ARG B 180 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N ASP B 188 " --> pdb=" O GLN B 184 " (cutoff:3.500A) Processing helix chain 'B' and resid 210 through 231 removed outlier: 3.536A pdb=" N ARG B 215 " --> pdb=" O GLU B 211 " (cutoff:3.500A) removed outlier: 4.403A pdb=" N ILE B 216 " --> pdb=" O PRO B 212 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ARG B 219 " --> pdb=" O ARG B 215 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N GLY B 222 " --> pdb=" O ASN B 218 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ALA B 226 " --> pdb=" O GLY B 222 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N GLN B 228 " --> pdb=" O ILE B 224 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N LEU B 229 " --> pdb=" O GLU B 225 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N GLN B 230 " --> pdb=" O ALA B 226 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N GLU B 231 " --> pdb=" O VAL B 227 " (cutoff:3.500A) Processing helix chain 'B' and resid 231 through 247 removed outlier: 3.707A pdb=" N GLY B 237 " --> pdb=" O ARG B 233 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N ARG B 241 " --> pdb=" O GLY B 237 " (cutoff:3.500A) removed outlier: 4.323A pdb=" N ARG B 245 " --> pdb=" O ARG B 241 " (cutoff:3.500A) Processing helix chain 'B' and resid 286 through 297 removed outlier: 3.638A pdb=" N ASN B 292 " --> pdb=" O ASN B 288 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N THR B 295 " --> pdb=" O MET B 291 " (cutoff:3.500A) Processing helix chain 'B' and resid 322 through 328 removed outlier: 3.801A pdb=" N ILE B 326 " --> pdb=" O GLY B 322 " (cutoff:3.500A) removed outlier: 4.309A pdb=" N LEU B 327 " --> pdb=" O PRO B 323 " (cutoff:3.500A) Processing helix chain 'B' and resid 335 through 347 removed outlier: 3.528A pdb=" N VAL B 340 " --> pdb=" O GLN B 336 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ARG B 341 " --> pdb=" O LEU B 337 " (cutoff:3.500A) Processing helix chain 'B' and resid 366 through 381 removed outlier: 3.648A pdb=" N VAL B 372 " --> pdb=" O ALA B 368 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ALA B 373 " --> pdb=" O VAL B 369 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N GLY B 374 " --> pdb=" O ARG B 370 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N GLY B 377 " --> pdb=" O ALA B 373 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N HIS B 378 " --> pdb=" O GLY B 374 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N LEU B 379 " --> pdb=" O VAL B 375 " (cutoff:3.500A) Processing helix chain 'B' and resid 393 through 407 removed outlier: 4.338A pdb=" N ASP B 399 " --> pdb=" O ALA B 395 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ILE B 400 " --> pdb=" O ARG B 396 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N LEU B 402 " --> pdb=" O LEU B 398 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N LEU B 407 " --> pdb=" O ASN B 403 " (cutoff:3.500A) Processing helix chain 'B' and resid 474 through 477 Processing helix chain 'B' and resid 494 through 507 removed outlier: 3.832A pdb=" N MET B 503 " --> pdb=" O GLU B 499 " (cutoff:3.500A) Processing helix chain 'B' and resid 510 through 537 removed outlier: 3.645A pdb=" N TYR B 515 " --> pdb=" O SER B 511 " (cutoff:3.500A) removed outlier: 4.638A pdb=" N PHE B 516 " --> pdb=" O GLU B 512 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N SER B 518 " --> pdb=" O ALA B 514 " (cutoff:3.500A) Proline residue: B 521 - end of helix removed outlier: 4.156A pdb=" N VAL B 525 " --> pdb=" O PRO B 521 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLN B 532 " --> pdb=" O ALA B 528 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N ILE B 533 " --> pdb=" O ARG B 529 " (cutoff:3.500A) Processing helix chain 'B' and resid 545 through 550 Processing helix chain 'B' and resid 551 through 559 removed outlier: 3.623A pdb=" N ASP B 555 " --> pdb=" O ALA B 551 " (cutoff:3.500A) Processing helix chain 'B' and resid 574 through 581 removed outlier: 3.503A pdb=" N PHE B 578 " --> pdb=" O ILE B 574 " (cutoff:3.500A) Processing helix chain 'B' and resid 595 through 616 removed outlier: 3.591A pdb=" N SER B 601 " --> pdb=" O PRO B 597 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N SER B 608 " --> pdb=" O ALA B 604 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N VAL B 609 " --> pdb=" O SER B 605 " (cutoff:3.500A) Processing helix chain 'B' and resid 619 through 624 Processing helix chain 'B' and resid 634 through 642 removed outlier: 3.794A pdb=" N LYS B 638 " --> pdb=" O SER B 634 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N LEU B 641 " --> pdb=" O TRP B 637 " (cutoff:3.500A) Processing helix chain 'B' and resid 645 through 653 Processing helix chain 'B' and resid 666 through 671 Processing helix chain 'B' and resid 680 through 691 removed outlier: 3.893A pdb=" N GLU B 686 " --> pdb=" O ALA B 682 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ALA B 689 " --> pdb=" O GLU B 685 " (cutoff:3.500A) Processing helix chain 'B' and resid 717 through 724 removed outlier: 3.851A pdb=" N GLU B 724 " --> pdb=" O ARG B 720 " (cutoff:3.500A) Processing helix chain 'B' and resid 737 through 739 No H-bonds generated for 'chain 'B' and resid 737 through 739' Processing helix chain 'B' and resid 745 through 755 removed outlier: 3.547A pdb=" N ALA B 749 " --> pdb=" O THR B 745 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N MET B 755 " --> pdb=" O LEU B 751 " (cutoff:3.500A) Processing helix chain 'B' and resid 757 through 768 removed outlier: 3.637A pdb=" N ARG B 763 " --> pdb=" O ARG B 759 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N ASP B 768 " --> pdb=" O ARG B 764 " (cutoff:3.500A) Processing helix chain 'B' and resid 864 through 868 removed outlier: 4.272A pdb=" N LEU B 867 " --> pdb=" O GLY B 864 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ALA B 868 " --> pdb=" O GLN B 865 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 864 through 868' Processing helix chain 'B' and resid 887 through 891 removed outlier: 4.026A pdb=" N LEU B 890 " --> pdb=" O THR B 887 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N LYS B 891 " --> pdb=" O GLN B 888 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 887 through 891' Processing helix chain 'C' and resid 27 through 48 removed outlier: 3.622A pdb=" N LEU C 31 " --> pdb=" O SER C 27 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N VAL C 33 " --> pdb=" O PRO C 29 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N PHE C 34 " --> pdb=" O LEU C 30 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LYS C 42 " --> pdb=" O GLU C 38 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N VAL C 46 " --> pdb=" O LYS C 42 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ALA C 48 " --> pdb=" O ARG C 44 " (cutoff:3.500A) Processing helix chain 'C' and resid 63 through 75 removed outlier: 3.625A pdb=" N ILE C 67 " --> pdb=" O ASP C 63 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N LYS C 72 " --> pdb=" O LEU C 68 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N ALA C 73 " --> pdb=" O ASP C 69 " (cutoff:3.500A) Processing helix chain 'C' and resid 105 through 111 removed outlier: 3.875A pdb=" N GLU C 109 " --> pdb=" O ASP C 105 " (cutoff:3.500A) Processing helix chain 'C' and resid 123 through 141 removed outlier: 3.519A pdb=" N ARG C 135 " --> pdb=" O ILE C 131 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N ILE C 137 " --> pdb=" O LYS C 133 " (cutoff:3.500A) Processing helix chain 'C' and resid 176 through 188 removed outlier: 3.660A pdb=" N ARG C 180 " --> pdb=" O THR C 176 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N ALA C 181 " --> pdb=" O ALA C 177 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N MET C 182 " --> pdb=" O GLU C 178 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ALA C 186 " --> pdb=" O MET C 182 " (cutoff:3.500A) Processing helix chain 'C' and resid 210 through 227 removed outlier: 3.764A pdb=" N ILE C 216 " --> pdb=" O PRO C 212 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ARG C 219 " --> pdb=" O ARG C 215 " (cutoff:3.500A) Processing helix chain 'C' and resid 228 through 247 removed outlier: 4.116A pdb=" N SER C 235 " --> pdb=" O GLU C 231 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ILE C 236 " --> pdb=" O LEU C 232 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N ARG C 241 " --> pdb=" O GLY C 237 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ARG C 245 " --> pdb=" O ARG C 241 " (cutoff:3.500A) Processing helix chain 'C' and resid 275 through 280 removed outlier: 3.534A pdb=" N TRP C 279 " --> pdb=" O PRO C 275 " (cutoff:3.500A) Processing helix chain 'C' and resid 286 through 297 removed outlier: 4.114A pdb=" N ASN C 292 " --> pdb=" O ASN C 288 " (cutoff:3.500A) Processing helix chain 'C' and resid 324 through 329 removed outlier: 3.624A pdb=" N GLY C 329 " --> pdb=" O ALA C 325 " (cutoff:3.500A) Processing helix chain 'C' and resid 335 through 348 removed outlier: 3.593A pdb=" N ASP C 339 " --> pdb=" O GLN C 335 " (cutoff:3.500A) Processing helix chain 'C' and resid 367 through 381 removed outlier: 4.368A pdb=" N MET C 371 " --> pdb=" O PRO C 367 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ALA C 373 " --> pdb=" O VAL C 369 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N VAL C 375 " --> pdb=" O MET C 371 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N GLY C 377 " --> pdb=" O ALA C 373 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N LEU C 379 " --> pdb=" O VAL C 375 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N PHE C 381 " --> pdb=" O GLY C 377 " (cutoff:3.500A) Processing helix chain 'C' and resid 393 through 406 removed outlier: 3.913A pdb=" N ASP C 399 " --> pdb=" O ALA C 395 " (cutoff:3.500A) Processing helix chain 'C' and resid 437 through 440 Processing helix chain 'C' and resid 474 through 477 removed outlier: 3.520A pdb=" N ILE C 477 " --> pdb=" O TYR C 474 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 474 through 477' Processing helix chain 'C' and resid 478 through 483 removed outlier: 3.740A pdb=" N LEU C 482 " --> pdb=" O SER C 479 " (cutoff:3.500A) Processing helix chain 'C' and resid 494 through 505 removed outlier: 3.507A pdb=" N MET C 503 " --> pdb=" O GLU C 499 " (cutoff:3.500A) Processing helix chain 'C' and resid 511 through 519 removed outlier: 3.673A pdb=" N TYR C 515 " --> pdb=" O SER C 511 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N PHE C 516 " --> pdb=" O GLU C 512 " (cutoff:3.500A) Processing helix chain 'C' and resid 519 through 535 removed outlier: 3.508A pdb=" N PHE C 527 " --> pdb=" O HIS C 523 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N ASN C 535 " --> pdb=" O ASN C 531 " (cutoff:3.500A) Processing helix chain 'C' and resid 545 through 550 Processing helix chain 'C' and resid 552 through 559 removed outlier: 3.871A pdb=" N ALA C 558 " --> pdb=" O PRO C 554 " (cutoff:3.500A) Processing helix chain 'C' and resid 574 through 579 Processing helix chain 'C' and resid 595 through 616 removed outlier: 3.629A pdb=" N ALA C 604 " --> pdb=" O GLU C 600 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N SER C 605 " --> pdb=" O SER C 601 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N LEU C 607 " --> pdb=" O TYR C 603 " (cutoff:3.500A) removed outlier: 4.379A pdb=" N SER C 608 " --> pdb=" O ALA C 604 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N VAL C 609 " --> pdb=" O SER C 605 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N HIS C 616 " --> pdb=" O VAL C 612 " (cutoff:3.500A) Processing helix chain 'C' and resid 619 through 624 Processing helix chain 'C' and resid 635 through 643 removed outlier: 3.549A pdb=" N ALA C 639 " --> pdb=" O HIS C 635 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N ASP C 643 " --> pdb=" O ALA C 639 " (cutoff:3.500A) Processing helix chain 'C' and resid 645 through 653 removed outlier: 3.651A pdb=" N LYS C 649 " --> pdb=" O PRO C 645 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ALA C 650 " --> pdb=" O GLU C 646 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N VAL C 651 " --> pdb=" O ALA C 647 " (cutoff:3.500A) Processing helix chain 'C' and resid 662 through 672 removed outlier: 3.869A pdb=" N MET C 667 " --> pdb=" O ILE C 663 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N ARG C 668 " --> pdb=" O ARG C 664 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N TRP C 669 " --> pdb=" O ASP C 665 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N VAL C 670 " --> pdb=" O MET C 666 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N MET C 671 " --> pdb=" O MET C 667 " (cutoff:3.500A) Processing helix chain 'C' and resid 678 through 689 removed outlier: 4.490A pdb=" N GLU C 686 " --> pdb=" O ALA C 682 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ALA C 687 " --> pdb=" O LEU C 683 " (cutoff:3.500A) Processing helix chain 'C' and resid 717 through 725 removed outlier: 3.995A pdb=" N GLY C 725 " --> pdb=" O PHE C 721 " (cutoff:3.500A) Processing helix chain 'C' and resid 745 through 755 removed outlier: 3.513A pdb=" N ASN C 754 " --> pdb=" O ARG C 750 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N MET C 755 " --> pdb=" O LEU C 751 " (cutoff:3.500A) Processing helix chain 'C' and resid 756 through 768 removed outlier: 4.571A pdb=" N ALA C 760 " --> pdb=" O GLY C 756 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ARG C 763 " --> pdb=" O ARG C 759 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ARG C 764 " --> pdb=" O ALA C 760 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ILE C 765 " --> pdb=" O ALA C 761 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ASP C 768 " --> pdb=" O ARG C 764 " (cutoff:3.500A) Processing helix chain 'C' and resid 791 through 796 Processing helix chain 'C' and resid 864 through 866 No H-bonds generated for 'chain 'C' and resid 864 through 866' Processing helix chain 'D' and resid 32 through 43 removed outlier: 3.554A pdb=" N GLU D 38 " --> pdb=" O PHE D 34 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N MET D 40 " --> pdb=" O LEU D 36 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N GLN D 41 " --> pdb=" O GLN D 37 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N LYS D 42 " --> pdb=" O GLU D 38 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N VAL D 43 " --> pdb=" O ILE D 39 " (cutoff:3.500A) Processing helix chain 'D' and resid 61 through 67 removed outlier: 3.601A pdb=" N ILE D 67 " --> pdb=" O ASP D 63 " (cutoff:3.500A) Processing helix chain 'D' and resid 70 through 75 Processing helix chain 'D' and resid 107 through 112 Processing helix chain 'D' and resid 123 through 141 removed outlier: 3.726A pdb=" N THR D 129 " --> pdb=" O LYS D 125 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ILE D 130 " --> pdb=" O PHE D 126 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ILE D 131 " --> pdb=" O TYR D 127 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N LYS D 132 " --> pdb=" O SER D 128 " (cutoff:3.500A) Processing helix chain 'D' and resid 171 through 175 removed outlier: 3.829A pdb=" N VAL D 174 " --> pdb=" O VAL D 171 " (cutoff:3.500A) Processing helix chain 'D' and resid 176 through 188 removed outlier: 3.557A pdb=" N MET D 182 " --> pdb=" O GLU D 178 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N GLN D 184 " --> pdb=" O ARG D 180 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ASN D 185 " --> pdb=" O ALA D 181 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ALA D 186 " --> pdb=" O MET D 182 " (cutoff:3.500A) Processing helix chain 'D' and resid 210 through 231 removed outlier: 3.533A pdb=" N ARG D 215 " --> pdb=" O GLU D 211 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ILE D 216 " --> pdb=" O PRO D 212 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N ALA D 226 " --> pdb=" O GLY D 222 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N GLN D 228 " --> pdb=" O ILE D 224 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N LEU D 229 " --> pdb=" O GLU D 225 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N GLN D 230 " --> pdb=" O ALA D 226 " (cutoff:3.500A) Processing helix chain 'D' and resid 231 through 247 removed outlier: 3.542A pdb=" N SER D 235 " --> pdb=" O GLU D 231 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLY D 237 " --> pdb=" O ARG D 233 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LEU D 239 " --> pdb=" O SER D 235 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N ARG D 241 " --> pdb=" O GLY D 237 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N HIS D 244 " --> pdb=" O GLU D 240 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N ARG D 245 " --> pdb=" O ARG D 241 " (cutoff:3.500A) Processing helix chain 'D' and resid 252 through 256 removed outlier: 3.639A pdb=" N LEU D 255 " --> pdb=" O GLN D 252 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N THR D 256 " --> pdb=" O GLU D 253 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 252 through 256' Processing helix chain 'D' and resid 289 through 297 removed outlier: 3.592A pdb=" N THR D 295 " --> pdb=" O MET D 291 " (cutoff:3.500A) Processing helix chain 'D' and resid 307 through 312 Processing helix chain 'D' and resid 322 through 328 removed outlier: 3.638A pdb=" N ILE D 326 " --> pdb=" O GLY D 322 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N LEU D 327 " --> pdb=" O PRO D 323 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N THR D 328 " --> pdb=" O PHE D 324 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 322 through 328' Processing helix chain 'D' and resid 337 through 349 removed outlier: 3.904A pdb=" N ARG D 341 " --> pdb=" O LEU D 337 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N MET D 348 " --> pdb=" O TYR D 344 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N PHE D 349 " --> pdb=" O LEU D 345 " (cutoff:3.500A) Processing helix chain 'D' and resid 366 through 371 Processing helix chain 'D' and resid 371 through 376 removed outlier: 3.751A pdb=" N VAL D 375 " --> pdb=" O MET D 371 " (cutoff:3.500A) Processing helix chain 'D' and resid 376 through 381 removed outlier: 3.843A pdb=" N PHE D 381 " --> pdb=" O GLY D 377 " (cutoff:3.500A) Processing helix chain 'D' and resid 391 through 407 removed outlier: 3.638A pdb=" N ARG D 396 " --> pdb=" O GLN D 392 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ASP D 399 " --> pdb=" O ALA D 395 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU D 402 " --> pdb=" O LEU D 398 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N TYR D 405 " --> pdb=" O ALA D 401 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N LEU D 407 " --> pdb=" O ASN D 403 " (cutoff:3.500A) Processing helix chain 'D' and resid 437 through 440 Processing helix chain 'D' and resid 474 through 477 removed outlier: 3.527A pdb=" N ILE D 477 " --> pdb=" O TYR D 474 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 474 through 477' Processing helix chain 'D' and resid 494 through 505 Processing helix chain 'D' and resid 513 through 537 removed outlier: 3.607A pdb=" N ARG D 517 " --> pdb=" O ALA D 513 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N SER D 518 " --> pdb=" O ALA D 514 " (cutoff:3.500A) Proline residue: D 521 - end of helix removed outlier: 3.510A pdb=" N VAL D 525 " --> pdb=" O PRO D 521 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ARG D 526 " --> pdb=" O PHE D 522 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N GLN D 532 " --> pdb=" O ALA D 528 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N ILE D 533 " --> pdb=" O ARG D 529 " (cutoff:3.500A) Processing helix chain 'D' and resid 545 through 550 Processing helix chain 'D' and resid 553 through 558 Processing helix chain 'D' and resid 574 through 581 removed outlier: 3.632A pdb=" N PHE D 580 " --> pdb=" O LEU D 576 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N ASN D 581 " --> pdb=" O TRP D 577 " (cutoff:3.500A) Processing helix chain 'D' and resid 595 through 618 removed outlier: 3.653A pdb=" N SER D 601 " --> pdb=" O PRO D 597 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N SER D 608 " --> pdb=" O ALA D 604 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N VAL D 609 " --> pdb=" O SER D 605 " (cutoff:3.500A) Processing helix chain 'D' and resid 619 through 624 Processing helix chain 'D' and resid 634 through 643 removed outlier: 3.874A pdb=" N VAL D 640 " --> pdb=" O PHE D 636 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N LEU D 641 " --> pdb=" O TRP D 637 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ASP D 643 " --> pdb=" O ALA D 639 " (cutoff:3.500A) Processing helix chain 'D' and resid 645 through 653 removed outlier: 3.652A pdb=" N LYS D 649 " --> pdb=" O PRO D 645 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N VAL D 651 " --> pdb=" O ALA D 647 " (cutoff:3.500A) Processing helix chain 'D' and resid 662 through 672 removed outlier: 3.517A pdb=" N ARG D 668 " --> pdb=" O ARG D 664 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LEU D 672 " --> pdb=" O ARG D 668 " (cutoff:3.500A) Processing helix chain 'D' and resid 678 through 691 removed outlier: 3.620A pdb=" N LEU D 683 " --> pdb=" O LEU D 679 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N GLU D 686 " --> pdb=" O ALA D 682 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N ALA D 689 " --> pdb=" O GLU D 685 " (cutoff:3.500A) Processing helix chain 'D' and resid 717 through 724 removed outlier: 3.609A pdb=" N ARG D 722 " --> pdb=" O ILE D 718 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N GLU D 724 " --> pdb=" O ARG D 720 " (cutoff:3.500A) Processing helix chain 'D' and resid 737 through 739 No H-bonds generated for 'chain 'D' and resid 737 through 739' Processing helix chain 'D' and resid 745 through 753 removed outlier: 3.586A pdb=" N ALA D 749 " --> pdb=" O THR D 745 " (cutoff:3.500A) Processing helix chain 'D' and resid 757 through 768 Processing helix chain 'D' and resid 864 through 870 removed outlier: 4.704A pdb=" N LEU D 867 " --> pdb=" O GLY D 864 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N VAL D 869 " --> pdb=" O ILE D 866 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N LEU D 870 " --> pdb=" O LEU D 867 " (cutoff:3.500A) Processing helix chain 'D' and resid 887 through 891 removed outlier: 3.676A pdb=" N LEU D 890 " --> pdb=" O THR D 887 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N LYS D 891 " --> pdb=" O GLN D 888 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 887 through 891' Processing helix chain 'E' and resid 27 through 47 removed outlier: 3.740A pdb=" N LEU E 31 " --> pdb=" O SER E 27 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N SER E 32 " --> pdb=" O GLY E 28 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N VAL E 33 " --> pdb=" O PRO E 29 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N PHE E 34 " --> pdb=" O LEU E 30 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N MET E 40 " --> pdb=" O LEU E 36 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N LYS E 42 " --> pdb=" O GLU E 38 " (cutoff:3.500A) Processing helix chain 'E' and resid 63 through 72 removed outlier: 3.803A pdb=" N LYS E 72 " --> pdb=" O LEU E 68 " (cutoff:3.500A) Processing helix chain 'E' and resid 73 through 77 Processing helix chain 'E' and resid 106 through 111 Processing helix chain 'E' and resid 112 through 115 removed outlier: 4.285A pdb=" N GLY E 115 " --> pdb=" O SER E 112 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 112 through 115' Processing helix chain 'E' and resid 122 through 141 removed outlier: 3.867A pdb=" N PHE E 126 " --> pdb=" O GLU E 122 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N TYR E 127 " --> pdb=" O PRO E 123 " (cutoff:3.500A) Processing helix chain 'E' and resid 176 through 181 removed outlier: 3.815A pdb=" N ALA E 181 " --> pdb=" O ALA E 177 " (cutoff:3.500A) Processing helix chain 'E' and resid 183 through 188 removed outlier: 4.044A pdb=" N ASP E 188 " --> pdb=" O GLN E 184 " (cutoff:3.500A) Processing helix chain 'E' and resid 210 through 227 removed outlier: 3.501A pdb=" N ILE E 216 " --> pdb=" O PRO E 212 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ARG E 219 " --> pdb=" O ARG E 215 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ILE E 224 " --> pdb=" O LEU E 220 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N ALA E 226 " --> pdb=" O GLY E 222 " (cutoff:3.500A) Processing helix chain 'E' and resid 228 through 247 removed outlier: 3.986A pdb=" N SER E 235 " --> pdb=" O GLU E 231 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N TRP E 238 " --> pdb=" O ASN E 234 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ARG E 241 " --> pdb=" O GLY E 237 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N ARG E 245 " --> pdb=" O ARG E 241 " (cutoff:3.500A) Processing helix chain 'E' and resid 274 through 279 removed outlier: 4.130A pdb=" N VAL E 278 " --> pdb=" O ASN E 274 " (cutoff:3.500A) Processing helix chain 'E' and resid 286 through 297 removed outlier: 4.371A pdb=" N ASN E 292 " --> pdb=" O ASN E 288 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N THR E 295 " --> pdb=" O MET E 291 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N CYS E 296 " --> pdb=" O ASN E 292 " (cutoff:3.500A) Processing helix chain 'E' and resid 334 through 348 removed outlier: 3.586A pdb=" N ASN E 338 " --> pdb=" O ALA E 334 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N VAL E 340 " --> pdb=" O GLN E 336 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ILE E 343 " --> pdb=" O ASP E 339 " (cutoff:3.500A) Processing helix chain 'E' and resid 367 through 378 removed outlier: 4.024A pdb=" N MET E 371 " --> pdb=" O PRO E 367 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N VAL E 375 " --> pdb=" O MET E 371 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N HIS E 378 " --> pdb=" O GLY E 374 " (cutoff:3.500A) Processing helix chain 'E' and resid 393 through 406 removed outlier: 3.639A pdb=" N ASP E 399 " --> pdb=" O ALA E 395 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LEU E 402 " --> pdb=" O LEU E 398 " (cutoff:3.500A) Processing helix chain 'E' and resid 437 through 440 removed outlier: 3.834A pdb=" N ARG E 440 " --> pdb=" O ASN E 437 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 437 through 440' Processing helix chain 'E' and resid 474 through 477 removed outlier: 3.542A pdb=" N ILE E 477 " --> pdb=" O TYR E 474 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 474 through 477' Processing helix chain 'E' and resid 478 through 482 removed outlier: 3.835A pdb=" N LEU E 482 " --> pdb=" O SER E 479 " (cutoff:3.500A) Processing helix chain 'E' and resid 494 through 505 removed outlier: 4.064A pdb=" N MET E 503 " --> pdb=" O GLU E 499 " (cutoff:3.500A) Processing helix chain 'E' and resid 509 through 519 removed outlier: 3.625A pdb=" N PHE E 516 " --> pdb=" O GLU E 512 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N SER E 518 " --> pdb=" O ALA E 514 " (cutoff:3.500A) Processing helix chain 'E' and resid 519 through 535 removed outlier: 4.006A pdb=" N GLN E 532 " --> pdb=" O ALA E 528 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N ASN E 535 " --> pdb=" O ASN E 531 " (cutoff:3.500A) Processing helix chain 'E' and resid 545 through 550 Processing helix chain 'E' and resid 552 through 559 removed outlier: 3.618A pdb=" N ALA E 558 " --> pdb=" O PRO E 554 " (cutoff:3.500A) Processing helix chain 'E' and resid 574 through 579 Processing helix chain 'E' and resid 595 through 616 removed outlier: 3.593A pdb=" N SER E 605 " --> pdb=" O SER E 601 " (cutoff:3.500A) Processing helix chain 'E' and resid 619 through 624 removed outlier: 3.516A pdb=" N PHE E 624 " --> pdb=" O MET E 620 " (cutoff:3.500A) Processing helix chain 'E' and resid 635 through 643 removed outlier: 3.861A pdb=" N ALA E 639 " --> pdb=" O HIS E 635 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N ASP E 643 " --> pdb=" O ALA E 639 " (cutoff:3.500A) Processing helix chain 'E' and resid 645 through 653 removed outlier: 3.587A pdb=" N LYS E 649 " --> pdb=" O PRO E 645 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N VAL E 651 " --> pdb=" O ALA E 647 " (cutoff:3.500A) Processing helix chain 'E' and resid 667 through 672 removed outlier: 3.512A pdb=" N MET E 671 " --> pdb=" O MET E 667 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N LEU E 672 " --> pdb=" O ARG E 668 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 667 through 672' Processing helix chain 'E' and resid 678 through 690 removed outlier: 4.020A pdb=" N GLU E 686 " --> pdb=" O ALA E 682 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ALA E 687 " --> pdb=" O LEU E 683 " (cutoff:3.500A) Processing helix chain 'E' and resid 717 through 725 removed outlier: 3.586A pdb=" N GLU E 724 " --> pdb=" O ARG E 720 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N GLY E 725 " --> pdb=" O PHE E 721 " (cutoff:3.500A) Processing helix chain 'E' and resid 745 through 753 removed outlier: 3.662A pdb=" N ALA E 749 " --> pdb=" O THR E 745 " (cutoff:3.500A) Processing helix chain 'E' and resid 757 through 767 Processing helix chain 'E' and resid 791 through 796 Processing helix chain 'E' and resid 887 through 890 removed outlier: 3.868A pdb=" N LEU E 890 " --> pdb=" O THR E 887 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 887 through 890' Processing helix chain 'F' and resid 28 through 33 Processing helix chain 'F' and resid 34 through 40 Processing helix chain 'F' and resid 41 through 46 removed outlier: 3.883A pdb=" N GLN F 45 " --> pdb=" O GLN F 41 " (cutoff:3.500A) Processing helix chain 'F' and resid 61 through 70 removed outlier: 3.920A pdb=" N ILE F 67 " --> pdb=" O ASP F 63 " (cutoff:3.500A) Processing helix chain 'F' and resid 70 through 75 removed outlier: 3.523A pdb=" N LEU F 74 " --> pdb=" O ASP F 70 " (cutoff:3.500A) Processing helix chain 'F' and resid 107 through 112 Processing helix chain 'F' and resid 123 through 141 removed outlier: 3.701A pdb=" N THR F 129 " --> pdb=" O LYS F 125 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ILE F 130 " --> pdb=" O PHE F 126 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N PHE F 136 " --> pdb=" O LYS F 132 " (cutoff:3.500A) Processing helix chain 'F' and resid 171 through 175 removed outlier: 3.602A pdb=" N LEU F 175 " --> pdb=" O LEU F 172 " (cutoff:3.500A) Processing helix chain 'F' and resid 176 through 188 removed outlier: 3.573A pdb=" N ALA F 181 " --> pdb=" O ALA F 177 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N MET F 182 " --> pdb=" O GLU F 178 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ASP F 188 " --> pdb=" O GLN F 184 " (cutoff:3.500A) Processing helix chain 'F' and resid 210 through 231 removed outlier: 4.092A pdb=" N ILE F 216 " --> pdb=" O PRO F 212 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N ARG F 219 " --> pdb=" O ARG F 215 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N ALA F 226 " --> pdb=" O GLY F 222 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N GLN F 230 " --> pdb=" O ALA F 226 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLU F 231 " --> pdb=" O VAL F 227 " (cutoff:3.500A) Processing helix chain 'F' and resid 231 through 243 removed outlier: 3.573A pdb=" N LEU F 239 " --> pdb=" O SER F 235 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N GLU F 240 " --> pdb=" O ILE F 236 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ARG F 241 " --> pdb=" O GLY F 237 " (cutoff:3.500A) Processing helix chain 'F' and resid 274 through 278 removed outlier: 3.506A pdb=" N VAL F 278 " --> pdb=" O PRO F 275 " (cutoff:3.500A) Processing helix chain 'F' and resid 286 through 297 Processing helix chain 'F' and resid 306 through 310 removed outlier: 3.830A pdb=" N SER F 310 " --> pdb=" O PRO F 307 " (cutoff:3.500A) Processing helix chain 'F' and resid 322 through 328 removed outlier: 3.597A pdb=" N LEU F 327 " --> pdb=" O PRO F 323 " (cutoff:3.500A) Processing helix chain 'F' and resid 334 through 349 removed outlier: 4.176A pdb=" N VAL F 340 " --> pdb=" O GLN F 336 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ARG F 341 " --> pdb=" O LEU F 337 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N MET F 348 " --> pdb=" O TYR F 344 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N PHE F 349 " --> pdb=" O LEU F 345 " (cutoff:3.500A) Processing helix chain 'F' and resid 366 through 381 removed outlier: 3.663A pdb=" N ARG F 370 " --> pdb=" O ASP F 366 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N MET F 371 " --> pdb=" O PRO F 367 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N VAL F 372 " --> pdb=" O ALA F 368 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ALA F 373 " --> pdb=" O VAL F 369 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N HIS F 378 " --> pdb=" O GLY F 374 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N LEU F 379 " --> pdb=" O VAL F 375 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N PHE F 381 " --> pdb=" O GLY F 377 " (cutoff:3.500A) Processing helix chain 'F' and resid 391 through 407 removed outlier: 3.525A pdb=" N ARG F 396 " --> pdb=" O GLN F 392 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ASP F 399 " --> pdb=" O ALA F 395 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N LEU F 402 " --> pdb=" O LEU F 398 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N TYR F 405 " --> pdb=" O ALA F 401 " (cutoff:3.500A) removed outlier: 4.133A pdb=" N LEU F 407 " --> pdb=" O ASN F 403 " (cutoff:3.500A) Processing helix chain 'F' and resid 437 through 440 Processing helix chain 'F' and resid 474 through 477 Processing helix chain 'F' and resid 494 through 507 removed outlier: 3.508A pdb=" N LEU F 501 " --> pdb=" O TYR F 497 " (cutoff:3.500A) Processing helix chain 'F' and resid 509 through 517 removed outlier: 4.390A pdb=" N TYR F 515 " --> pdb=" O SER F 511 " (cutoff:3.500A) Processing helix chain 'F' and resid 519 through 535 removed outlier: 3.679A pdb=" N MET F 524 " --> pdb=" O LEU F 520 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N VAL F 525 " --> pdb=" O PRO F 521 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ILE F 533 " --> pdb=" O ARG F 529 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ASN F 535 " --> pdb=" O ASN F 531 " (cutoff:3.500A) Processing helix chain 'F' and resid 545 through 550 Processing helix chain 'F' and resid 552 through 559 Processing helix chain 'F' and resid 574 through 581 removed outlier: 3.681A pdb=" N ASN F 581 " --> pdb=" O TRP F 577 " (cutoff:3.500A) Processing helix chain 'F' and resid 595 through 618 removed outlier: 3.621A pdb=" N ILE F 599 " --> pdb=" O VAL F 595 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N VAL F 609 " --> pdb=" O SER F 605 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N MET F 610 " --> pdb=" O GLU F 606 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ARG F 615 " --> pdb=" O LYS F 611 " (cutoff:3.500A) Processing helix chain 'F' and resid 619 through 624 Processing helix chain 'F' and resid 633 through 642 removed outlier: 3.953A pdb=" N TRP F 637 " --> pdb=" O PRO F 633 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N LYS F 638 " --> pdb=" O SER F 634 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ASN F 642 " --> pdb=" O LYS F 638 " (cutoff:3.500A) Processing helix chain 'F' and resid 645 through 656 removed outlier: 3.527A pdb=" N LYS F 649 " --> pdb=" O PRO F 645 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N LEU F 654 " --> pdb=" O ALA F 650 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N SER F 655 " --> pdb=" O VAL F 651 " (cutoff:3.500A) Processing helix chain 'F' and resid 662 through 671 removed outlier: 3.521A pdb=" N MET F 666 " --> pdb=" O ASN F 662 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ARG F 668 " --> pdb=" O ARG F 664 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N TRP F 669 " --> pdb=" O ASP F 665 " (cutoff:3.500A) Processing helix chain 'F' and resid 678 through 691 removed outlier: 3.527A pdb=" N LEU F 683 " --> pdb=" O LEU F 679 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N GLU F 686 " --> pdb=" O ALA F 682 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N ALA F 689 " --> pdb=" O GLU F 685 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ALA F 690 " --> pdb=" O GLU F 686 " (cutoff:3.500A) Processing helix chain 'F' and resid 717 through 722 Processing helix chain 'F' and resid 737 through 741 removed outlier: 4.108A pdb=" N VAL F 741 " --> pdb=" O ILE F 738 " (cutoff:3.500A) Processing helix chain 'F' and resid 745 through 755 removed outlier: 3.552A pdb=" N ALA F 749 " --> pdb=" O THR F 745 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N MET F 755 " --> pdb=" O LEU F 751 " (cutoff:3.500A) Processing helix chain 'F' and resid 757 through 768 removed outlier: 3.640A pdb=" N ARG F 763 " --> pdb=" O ARG F 759 " (cutoff:3.500A) Processing helix chain 'F' and resid 864 through 869 removed outlier: 4.064A pdb=" N LEU F 867 " --> pdb=" O GLY F 864 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N VAL F 869 " --> pdb=" O ILE F 866 " (cutoff:3.500A) Processing helix chain 'F' and resid 887 through 892 removed outlier: 3.579A pdb=" N LYS F 891 " --> pdb=" O GLN F 888 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N MET F 892 " --> pdb=" O SER F 889 " (cutoff:3.500A) Processing helix chain 'G' and resid 8 through 12 removed outlier: 3.819A pdb=" N ILE G 12 " --> pdb=" O PRO G 9 " (cutoff:3.500A) Processing helix chain 'G' and resid 27 through 50 removed outlier: 4.085A pdb=" N LEU G 31 " --> pdb=" O SER G 27 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N SER G 32 " --> pdb=" O GLY G 28 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N VAL G 33 " --> pdb=" O PRO G 29 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N MET G 40 " --> pdb=" O LEU G 36 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N GLN G 41 " --> pdb=" O GLN G 37 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N LYS G 42 " --> pdb=" O GLU G 38 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N ALA G 48 " --> pdb=" O ARG G 44 " (cutoff:3.500A) Processing helix chain 'G' and resid 63 through 75 removed outlier: 3.574A pdb=" N ILE G 67 " --> pdb=" O ASP G 63 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N LYS G 72 " --> pdb=" O LEU G 68 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ALA G 73 " --> pdb=" O ASP G 69 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ALA G 75 " --> pdb=" O ILE G 71 " (cutoff:3.500A) Processing helix chain 'G' and resid 106 through 113 removed outlier: 4.107A pdb=" N GLN G 113 " --> pdb=" O GLU G 109 " (cutoff:3.500A) Processing helix chain 'G' and resid 123 through 141 removed outlier: 3.570A pdb=" N TYR G 127 " --> pdb=" O PRO G 123 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N SER G 128 " --> pdb=" O GLU G 124 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N THR G 129 " --> pdb=" O LYS G 125 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N LYS G 133 " --> pdb=" O THR G 129 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N PHE G 136 " --> pdb=" O LYS G 132 " (cutoff:3.500A) Processing helix chain 'G' and resid 161 through 164 removed outlier: 3.521A pdb=" N LEU G 164 " --> pdb=" O PRO G 161 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 161 through 164' Processing helix chain 'G' and resid 171 through 175 removed outlier: 3.613A pdb=" N VAL G 174 " --> pdb=" O VAL G 171 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU G 175 " --> pdb=" O LEU G 172 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 171 through 175' Processing helix chain 'G' and resid 176 through 188 removed outlier: 4.065A pdb=" N ALA G 181 " --> pdb=" O ALA G 177 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N MET G 182 " --> pdb=" O GLU G 178 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N ALA G 186 " --> pdb=" O MET G 182 " (cutoff:3.500A) Processing helix chain 'G' and resid 210 through 227 removed outlier: 3.762A pdb=" N ILE G 216 " --> pdb=" O PRO G 212 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N ARG G 219 " --> pdb=" O ARG G 215 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ALA G 226 " --> pdb=" O GLY G 222 " (cutoff:3.500A) Processing helix chain 'G' and resid 228 through 247 removed outlier: 3.803A pdb=" N SER G 235 " --> pdb=" O GLU G 231 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N ARG G 241 " --> pdb=" O GLY G 237 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG G 245 " --> pdb=" O ARG G 241 " (cutoff:3.500A) Processing helix chain 'G' and resid 274 through 279 removed outlier: 4.185A pdb=" N VAL G 278 " --> pdb=" O ASN G 274 " (cutoff:3.500A) Processing helix chain 'G' and resid 286 through 297 removed outlier: 4.322A pdb=" N ASN G 292 " --> pdb=" O ASN G 288 " (cutoff:3.500A) removed outlier: 4.570A pdb=" N THR G 295 " --> pdb=" O MET G 291 " (cutoff:3.500A) Processing helix chain 'G' and resid 324 through 329 removed outlier: 3.606A pdb=" N GLY G 329 " --> pdb=" O ALA G 325 " (cutoff:3.500A) Processing helix chain 'G' and resid 334 through 348 removed outlier: 3.834A pdb=" N ASN G 338 " --> pdb=" O ALA G 334 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ASP G 339 " --> pdb=" O GLN G 335 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N VAL G 340 " --> pdb=" O GLN G 336 " (cutoff:3.500A) Processing helix chain 'G' and resid 368 through 378 removed outlier: 3.691A pdb=" N VAL G 372 " --> pdb=" O ALA G 368 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N VAL G 375 " --> pdb=" O MET G 371 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N HIS G 378 " --> pdb=" O GLY G 374 " (cutoff:3.500A) Processing helix chain 'G' and resid 393 through 406 removed outlier: 3.747A pdb=" N ASP G 399 " --> pdb=" O ALA G 395 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N ALA G 401 " --> pdb=" O GLN G 397 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N LEU G 402 " --> pdb=" O LEU G 398 " (cutoff:3.500A) Processing helix chain 'G' and resid 437 through 440 removed outlier: 3.699A pdb=" N ARG G 440 " --> pdb=" O ASN G 437 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 437 through 440' Processing helix chain 'G' and resid 474 through 477 Processing helix chain 'G' and resid 478 through 482 removed outlier: 3.932A pdb=" N LEU G 482 " --> pdb=" O SER G 479 " (cutoff:3.500A) Processing helix chain 'G' and resid 494 through 505 removed outlier: 3.778A pdb=" N ARG G 502 " --> pdb=" O ASN G 498 " (cutoff:3.500A) Processing helix chain 'G' and resid 509 through 519 removed outlier: 3.839A pdb=" N ALA G 514 " --> pdb=" O ASP G 510 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N TYR G 515 " --> pdb=" O SER G 511 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N SER G 518 " --> pdb=" O ALA G 514 " (cutoff:3.500A) Processing helix chain 'G' and resid 519 through 531 removed outlier: 3.663A pdb=" N PHE G 527 " --> pdb=" O HIS G 523 " (cutoff:3.500A) Processing helix chain 'G' and resid 545 through 550 removed outlier: 3.626A pdb=" N ASN G 550 " --> pdb=" O ASP G 546 " (cutoff:3.500A) Processing helix chain 'G' and resid 551 through 559 removed outlier: 3.668A pdb=" N ALA G 558 " --> pdb=" O PRO G 554 " (cutoff:3.500A) Processing helix chain 'G' and resid 573 through 577 Processing helix chain 'G' and resid 595 through 619 removed outlier: 3.741A pdb=" N SER G 605 " --> pdb=" O SER G 601 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N LEU G 607 " --> pdb=" O TYR G 603 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N SER G 608 " --> pdb=" O ALA G 604 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N VAL G 609 " --> pdb=" O SER G 605 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N MET G 614 " --> pdb=" O MET G 610 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N LEU G 617 " --> pdb=" O ASP G 613 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU G 619 " --> pdb=" O ARG G 615 " (cutoff:3.500A) Processing helix chain 'G' and resid 619 through 624 Processing helix chain 'G' and resid 634 through 642 removed outlier: 3.925A pdb=" N LYS G 638 " --> pdb=" O SER G 634 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ALA G 639 " --> pdb=" O HIS G 635 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N VAL G 640 " --> pdb=" O PHE G 636 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N LEU G 641 " --> pdb=" O TRP G 637 " (cutoff:3.500A) Processing helix chain 'G' and resid 645 through 653 removed outlier: 3.605A pdb=" N LYS G 649 " --> pdb=" O PRO G 645 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N VAL G 651 " --> pdb=" O ALA G 647 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N MET G 652 " --> pdb=" O VAL G 648 " (cutoff:3.500A) Processing helix chain 'G' and resid 656 through 660 removed outlier: 3.623A pdb=" N ASN G 659 " --> pdb=" O HIS G 656 " (cutoff:3.500A) Processing helix chain 'G' and resid 662 through 672 removed outlier: 4.236A pdb=" N ARG G 668 " --> pdb=" O ARG G 664 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N VAL G 670 " --> pdb=" O MET G 666 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N MET G 671 " --> pdb=" O MET G 667 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU G 672 " --> pdb=" O ARG G 668 " (cutoff:3.500A) Processing helix chain 'G' and resid 678 through 690 removed outlier: 4.408A pdb=" N GLU G 686 " --> pdb=" O ALA G 682 " (cutoff:3.500A) Processing helix chain 'G' and resid 719 through 724 removed outlier: 3.852A pdb=" N GLU G 724 " --> pdb=" O ARG G 720 " (cutoff:3.500A) Processing helix chain 'G' and resid 745 through 755 removed outlier: 3.625A pdb=" N ALA G 749 " --> pdb=" O THR G 745 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N MET G 755 " --> pdb=" O LEU G 751 " (cutoff:3.500A) Processing helix chain 'G' and resid 758 through 767 removed outlier: 3.885A pdb=" N ARG G 764 " --> pdb=" O ALA G 760 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N ILE G 765 " --> pdb=" O ALA G 761 " (cutoff:3.500A) Processing helix chain 'G' and resid 791 through 796 removed outlier: 3.509A pdb=" N LEU G 795 " --> pdb=" O PRO G 791 " (cutoff:3.500A) Processing helix chain 'G' and resid 864 through 870 removed outlier: 4.695A pdb=" N LEU G 867 " --> pdb=" O GLY G 864 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ALA G 868 " --> pdb=" O GLN G 865 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N VAL G 869 " --> pdb=" O ILE G 866 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N LEU G 870 " --> pdb=" O LEU G 867 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 864 through 870' Processing helix chain 'H' and resid 33 through 54 removed outlier: 4.207A pdb=" N ILE H 39 " --> pdb=" O ALA H 35 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N LYS H 42 " --> pdb=" O GLU H 38 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N VAL H 43 " --> pdb=" O ILE H 39 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N MET H 51 " --> pdb=" O GLN H 47 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N THR H 52 " --> pdb=" O ALA H 48 " (cutoff:3.500A) Processing helix chain 'H' and resid 61 through 72 removed outlier: 4.013A pdb=" N ILE H 67 " --> pdb=" O ASP H 63 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ASP H 69 " --> pdb=" O GLN H 65 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N ILE H 71 " --> pdb=" O ILE H 67 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N LYS H 72 " --> pdb=" O LEU H 68 " (cutoff:3.500A) Processing helix chain 'H' and resid 106 through 111 removed outlier: 3.732A pdb=" N GLU H 110 " --> pdb=" O THR H 106 " (cutoff:3.500A) Processing helix chain 'H' and resid 123 through 141 removed outlier: 4.063A pdb=" N THR H 129 " --> pdb=" O LYS H 125 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N LYS H 132 " --> pdb=" O SER H 128 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ILE H 137 " --> pdb=" O LYS H 133 " (cutoff:3.500A) Processing helix chain 'H' and resid 171 through 175 removed outlier: 3.712A pdb=" N VAL H 174 " --> pdb=" O VAL H 171 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LEU H 175 " --> pdb=" O LEU H 172 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 171 through 175' Processing helix chain 'H' and resid 176 through 188 removed outlier: 4.424A pdb=" N ALA H 186 " --> pdb=" O MET H 182 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LEU H 187 " --> pdb=" O ILE H 183 " (cutoff:3.500A) Processing helix chain 'H' and resid 210 through 230 removed outlier: 3.948A pdb=" N ILE H 216 " --> pdb=" O PRO H 212 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N ARG H 219 " --> pdb=" O ARG H 215 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLN H 228 " --> pdb=" O ILE H 224 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N LEU H 229 " --> pdb=" O GLU H 225 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N GLN H 230 " --> pdb=" O ALA H 226 " (cutoff:3.500A) Processing helix chain 'H' and resid 230 through 243 removed outlier: 3.916A pdb=" N ARG H 241 " --> pdb=" O GLY H 237 " (cutoff:3.500A) Processing helix chain 'H' and resid 252 through 256 removed outlier: 3.514A pdb=" N LEU H 255 " --> pdb=" O GLN H 252 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N THR H 256 " --> pdb=" O GLU H 253 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 252 through 256' Processing helix chain 'H' and resid 286 through 297 removed outlier: 3.507A pdb=" N THR H 295 " --> pdb=" O MET H 291 " (cutoff:3.500A) Processing helix chain 'H' and resid 322 through 328 removed outlier: 3.822A pdb=" N LEU H 327 " --> pdb=" O PRO H 323 " (cutoff:3.500A) Processing helix chain 'H' and resid 333 through 347 removed outlier: 4.058A pdb=" N VAL H 340 " --> pdb=" O GLN H 336 " (cutoff:3.500A) Processing helix chain 'H' and resid 366 through 381 removed outlier: 3.585A pdb=" N VAL H 372 " --> pdb=" O ALA H 368 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N VAL H 375 " --> pdb=" O MET H 371 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N GLY H 377 " --> pdb=" O ALA H 373 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N HIS H 378 " --> pdb=" O GLY H 374 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N LEU H 379 " --> pdb=" O VAL H 375 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N PHE H 381 " --> pdb=" O GLY H 377 " (cutoff:3.500A) Processing helix chain 'H' and resid 393 through 407 removed outlier: 3.904A pdb=" N ASP H 399 " --> pdb=" O ALA H 395 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N LEU H 407 " --> pdb=" O ASN H 403 " (cutoff:3.500A) Processing helix chain 'H' and resid 474 through 477 Processing helix chain 'H' and resid 494 through 499 Processing helix chain 'H' and resid 499 through 507 removed outlier: 4.040A pdb=" N VAL H 505 " --> pdb=" O LEU H 501 " (cutoff:3.500A) Processing helix chain 'H' and resid 509 through 514 Processing helix chain 'H' and resid 519 through 530 removed outlier: 4.692A pdb=" N VAL H 525 " --> pdb=" O PRO H 521 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N ARG H 526 " --> pdb=" O PHE H 522 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N PHE H 527 " --> pdb=" O HIS H 523 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N ALA H 528 " --> pdb=" O MET H 524 " (cutoff:3.500A) Processing helix chain 'H' and resid 530 through 535 Processing helix chain 'H' and resid 545 through 550 Processing helix chain 'H' and resid 552 through 558 Processing helix chain 'H' and resid 574 through 581 removed outlier: 3.750A pdb=" N ASN H 581 " --> pdb=" O TRP H 577 " (cutoff:3.500A) Processing helix chain 'H' and resid 595 through 618 removed outlier: 3.587A pdb=" N SER H 605 " --> pdb=" O SER H 601 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N SER H 608 " --> pdb=" O ALA H 604 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N VAL H 609 " --> pdb=" O SER H 605 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N MET H 614 " --> pdb=" O MET H 610 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ARG H 615 " --> pdb=" O LYS H 611 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N LEU H 617 " --> pdb=" O ASP H 613 " (cutoff:3.500A) Processing helix chain 'H' and resid 619 through 624 Processing helix chain 'H' and resid 634 through 642 removed outlier: 3.747A pdb=" N LYS H 638 " --> pdb=" O SER H 634 " (cutoff:3.500A) Processing helix chain 'H' and resid 645 through 656 removed outlier: 3.626A pdb=" N LYS H 649 " --> pdb=" O PRO H 645 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N MET H 652 " --> pdb=" O VAL H 648 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N SER H 655 " --> pdb=" O VAL H 651 " (cutoff:3.500A) Processing helix chain 'H' and resid 662 through 672 removed outlier: 3.815A pdb=" N ARG H 668 " --> pdb=" O ARG H 664 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N TRP H 669 " --> pdb=" O ASP H 665 " (cutoff:3.500A) Processing helix chain 'H' and resid 678 through 691 removed outlier: 3.668A pdb=" N LEU H 683 " --> pdb=" O LEU H 679 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N GLU H 686 " --> pdb=" O ALA H 682 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ALA H 689 " --> pdb=" O GLU H 685 " (cutoff:3.500A) Processing helix chain 'H' and resid 717 through 724 removed outlier: 3.773A pdb=" N GLU H 724 " --> pdb=" O ARG H 720 " (cutoff:3.500A) Processing helix chain 'H' and resid 737 through 739 No H-bonds generated for 'chain 'H' and resid 737 through 739' Processing helix chain 'H' and resid 747 through 753 removed outlier: 3.530A pdb=" N LEU H 751 " --> pdb=" O GLU H 747 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N GLN H 752 " --> pdb=" O ILE H 748 " (cutoff:3.500A) Processing helix chain 'H' and resid 757 through 768 Processing helix chain 'H' and resid 864 through 868 removed outlier: 4.088A pdb=" N LEU H 867 " --> pdb=" O GLY H 864 " (cutoff:3.500A) Processing helix chain 'H' and resid 887 through 891 removed outlier: 3.644A pdb=" N LEU H 890 " --> pdb=" O THR H 887 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N LYS H 891 " --> pdb=" O GLN H 888 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 887 through 891' Processing helix chain 'I' and resid 8 through 12 removed outlier: 3.901A pdb=" N ILE I 12 " --> pdb=" O PRO I 9 " (cutoff:3.500A) Processing helix chain 'I' and resid 27 through 47 removed outlier: 3.816A pdb=" N LEU I 31 " --> pdb=" O SER I 27 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N SER I 32 " --> pdb=" O GLY I 28 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N VAL I 33 " --> pdb=" O PRO I 29 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N MET I 40 " --> pdb=" O LEU I 36 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N LYS I 42 " --> pdb=" O GLU I 38 " (cutoff:3.500A) Processing helix chain 'I' and resid 63 through 72 removed outlier: 3.617A pdb=" N LEU I 68 " --> pdb=" O VAL I 64 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ASP I 70 " --> pdb=" O LYS I 66 " (cutoff:3.500A) Processing helix chain 'I' and resid 73 through 77 removed outlier: 3.770A pdb=" N GLU I 77 " --> pdb=" O LEU I 74 " (cutoff:3.500A) Processing helix chain 'I' and resid 105 through 113 removed outlier: 3.835A pdb=" N SER I 112 " --> pdb=" O TYR I 108 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N GLN I 113 " --> pdb=" O GLU I 109 " (cutoff:3.500A) Processing helix chain 'I' and resid 122 through 141 removed outlier: 3.653A pdb=" N PHE I 126 " --> pdb=" O GLU I 122 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ARG I 135 " --> pdb=" O ILE I 131 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ILE I 137 " --> pdb=" O LYS I 133 " (cutoff:3.500A) Processing helix chain 'I' and resid 176 through 188 removed outlier: 4.132A pdb=" N ALA I 181 " --> pdb=" O ALA I 177 " (cutoff:3.500A) removed outlier: 4.732A pdb=" N MET I 182 " --> pdb=" O GLU I 178 " (cutoff:3.500A) Processing helix chain 'I' and resid 210 through 227 removed outlier: 3.897A pdb=" N ILE I 216 " --> pdb=" O PRO I 212 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ALA I 226 " --> pdb=" O GLY I 222 " (cutoff:3.500A) Processing helix chain 'I' and resid 228 through 247 removed outlier: 4.055A pdb=" N SER I 235 " --> pdb=" O GLU I 231 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N ARG I 241 " --> pdb=" O GLY I 237 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ARG I 245 " --> pdb=" O ARG I 241 " (cutoff:3.500A) Processing helix chain 'I' and resid 274 through 279 removed outlier: 4.306A pdb=" N VAL I 278 " --> pdb=" O ASN I 274 " (cutoff:3.500A) Processing helix chain 'I' and resid 286 through 297 removed outlier: 3.532A pdb=" N LEU I 297 " --> pdb=" O ILE I 293 " (cutoff:3.500A) Processing helix chain 'I' and resid 324 through 329 removed outlier: 3.577A pdb=" N THR I 328 " --> pdb=" O PHE I 324 " (cutoff:3.500A) Processing helix chain 'I' and resid 334 through 348 removed outlier: 3.961A pdb=" N ASN I 338 " --> pdb=" O ALA I 334 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N VAL I 340 " --> pdb=" O GLN I 336 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N MET I 348 " --> pdb=" O TYR I 344 " (cutoff:3.500A) Processing helix chain 'I' and resid 366 through 378 removed outlier: 4.145A pdb=" N ARG I 370 " --> pdb=" O ASP I 366 " (cutoff:3.500A) removed outlier: 4.172A pdb=" N VAL I 375 " --> pdb=" O MET I 371 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N GLY I 377 " --> pdb=" O ALA I 373 " (cutoff:3.500A) Processing helix chain 'I' and resid 393 through 408 removed outlier: 3.659A pdb=" N ASP I 399 " --> pdb=" O ALA I 395 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA I 401 " --> pdb=" O GLN I 397 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LEU I 402 " --> pdb=" O LEU I 398 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N LEU I 407 " --> pdb=" O ASN I 403 " (cutoff:3.500A) Processing helix chain 'I' and resid 437 through 440 Processing helix chain 'I' and resid 474 through 477 removed outlier: 3.531A pdb=" N ILE I 477 " --> pdb=" O TYR I 474 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 474 through 477' Processing helix chain 'I' and resid 478 through 483 removed outlier: 4.013A pdb=" N LEU I 482 " --> pdb=" O SER I 479 " (cutoff:3.500A) Processing helix chain 'I' and resid 494 through 505 Processing helix chain 'I' and resid 511 through 519 removed outlier: 3.606A pdb=" N TYR I 515 " --> pdb=" O SER I 511 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N PHE I 516 " --> pdb=" O GLU I 512 " (cutoff:3.500A) Processing helix chain 'I' and resid 519 through 535 removed outlier: 3.596A pdb=" N VAL I 525 " --> pdb=" O PRO I 521 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N PHE I 527 " --> pdb=" O HIS I 523 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N ASN I 535 " --> pdb=" O ASN I 531 " (cutoff:3.500A) Processing helix chain 'I' and resid 545 through 550 Processing helix chain 'I' and resid 551 through 559 removed outlier: 3.663A pdb=" N ASP I 555 " --> pdb=" O ALA I 551 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N LEU I 556 " --> pdb=" O LEU I 552 " (cutoff:3.500A) Processing helix chain 'I' and resid 574 through 579 Processing helix chain 'I' and resid 595 through 618 removed outlier: 3.668A pdb=" N ALA I 604 " --> pdb=" O GLU I 600 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N SER I 605 " --> pdb=" O SER I 601 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N LEU I 607 " --> pdb=" O TYR I 603 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N SER I 608 " --> pdb=" O ALA I 604 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N VAL I 612 " --> pdb=" O SER I 608 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N LEU I 617 " --> pdb=" O ASP I 613 " (cutoff:3.500A) Processing helix chain 'I' and resid 619 through 624 Processing helix chain 'I' and resid 634 through 642 removed outlier: 3.629A pdb=" N VAL I 640 " --> pdb=" O PHE I 636 " (cutoff:3.500A) Processing helix chain 'I' and resid 645 through 653 removed outlier: 3.557A pdb=" N LYS I 649 " --> pdb=" O PRO I 645 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N VAL I 651 " --> pdb=" O ALA I 647 " (cutoff:3.500A) Processing helix chain 'I' and resid 667 through 672 Processing helix chain 'I' and resid 678 through 690 removed outlier: 4.360A pdb=" N GLU I 686 " --> pdb=" O ALA I 682 " (cutoff:3.500A) Processing helix chain 'I' and resid 717 through 725 removed outlier: 3.675A pdb=" N GLU I 724 " --> pdb=" O ARG I 720 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N GLY I 725 " --> pdb=" O PHE I 721 " (cutoff:3.500A) Processing helix chain 'I' and resid 745 through 755 removed outlier: 3.529A pdb=" N ALA I 749 " --> pdb=" O THR I 745 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ALA I 753 " --> pdb=" O ALA I 749 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N MET I 755 " --> pdb=" O LEU I 751 " (cutoff:3.500A) Processing helix chain 'I' and resid 758 through 768 removed outlier: 4.025A pdb=" N ARG I 764 " --> pdb=" O ALA I 760 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ILE I 765 " --> pdb=" O ALA I 761 " (cutoff:3.500A) Processing helix chain 'I' and resid 791 through 796 Processing helix chain 'I' and resid 864 through 866 No H-bonds generated for 'chain 'I' and resid 864 through 866' Processing helix chain 'I' and resid 887 through 890 removed outlier: 3.785A pdb=" N LEU I 890 " --> pdb=" O THR I 887 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 887 through 890' Processing helix chain 'J' and resid 35 through 53 removed outlier: 3.940A pdb=" N ILE J 39 " --> pdb=" O ALA J 35 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N MET J 40 " --> pdb=" O LEU J 36 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N LYS J 42 " --> pdb=" O GLU J 38 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N VAL J 43 " --> pdb=" O ILE J 39 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N VAL J 46 " --> pdb=" O LYS J 42 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N MET J 51 " --> pdb=" O GLN J 47 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N THR J 52 " --> pdb=" O ALA J 48 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ALA J 53 " --> pdb=" O ASP J 49 " (cutoff:3.500A) Processing helix chain 'J' and resid 63 through 75 removed outlier: 3.739A pdb=" N ILE J 67 " --> pdb=" O ASP J 63 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ILE J 71 " --> pdb=" O ILE J 67 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N ALA J 73 " --> pdb=" O ASP J 69 " (cutoff:3.500A) Processing helix chain 'J' and resid 106 through 113 removed outlier: 3.997A pdb=" N GLU J 110 " --> pdb=" O THR J 106 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N GLN J 113 " --> pdb=" O GLU J 109 " (cutoff:3.500A) Processing helix chain 'J' and resid 122 through 141 removed outlier: 3.516A pdb=" N PHE J 136 " --> pdb=" O LYS J 132 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ILE J 137 " --> pdb=" O LYS J 133 " (cutoff:3.500A) Processing helix chain 'J' and resid 171 through 175 removed outlier: 3.722A pdb=" N LEU J 175 " --> pdb=" O LEU J 172 " (cutoff:3.500A) Processing helix chain 'J' and resid 176 through 187 removed outlier: 3.578A pdb=" N ALA J 181 " --> pdb=" O ALA J 177 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N MET J 182 " --> pdb=" O GLU J 178 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ILE J 183 " --> pdb=" O HIS J 179 " (cutoff:3.500A) Processing helix chain 'J' and resid 210 through 231 removed outlier: 3.951A pdb=" N ILE J 216 " --> pdb=" O PRO J 212 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N ARG J 219 " --> pdb=" O ARG J 215 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N ALA J 226 " --> pdb=" O GLY J 222 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLN J 228 " --> pdb=" O ILE J 224 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LEU J 229 " --> pdb=" O GLU J 225 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N GLN J 230 " --> pdb=" O ALA J 226 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLU J 231 " --> pdb=" O VAL J 227 " (cutoff:3.500A) Processing helix chain 'J' and resid 231 through 243 removed outlier: 3.640A pdb=" N LEU J 239 " --> pdb=" O SER J 235 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N ARG J 241 " --> pdb=" O GLY J 237 " (cutoff:3.500A) Processing helix chain 'J' and resid 274 through 278 Processing helix chain 'J' and resid 286 through 297 removed outlier: 3.610A pdb=" N MET J 291 " --> pdb=" O ALA J 287 " (cutoff:3.500A) removed outlier: 4.170A pdb=" N ASN J 292 " --> pdb=" O ASN J 288 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N CYS J 296 " --> pdb=" O ASN J 292 " (cutoff:3.500A) Processing helix chain 'J' and resid 322 through 328 removed outlier: 3.671A pdb=" N ILE J 326 " --> pdb=" O GLY J 322 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N LEU J 327 " --> pdb=" O PRO J 323 " (cutoff:3.500A) Processing helix chain 'J' and resid 333 through 344 removed outlier: 3.550A pdb=" N ASN J 338 " --> pdb=" O ALA J 334 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ARG J 341 " --> pdb=" O LEU J 337 " (cutoff:3.500A) Processing helix chain 'J' and resid 366 through 376 removed outlier: 3.531A pdb=" N MET J 371 " --> pdb=" O PRO J 367 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N VAL J 372 " --> pdb=" O ALA J 368 " (cutoff:3.500A) Processing helix chain 'J' and resid 376 through 381 removed outlier: 3.593A pdb=" N PHE J 381 " --> pdb=" O GLY J 377 " (cutoff:3.500A) Processing helix chain 'J' and resid 393 through 407 removed outlier: 3.778A pdb=" N ASP J 399 " --> pdb=" O ALA J 395 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N LEU J 402 " --> pdb=" O LEU J 398 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N TYR J 405 " --> pdb=" O ALA J 401 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N LEU J 407 " --> pdb=" O ASN J 403 " (cutoff:3.500A) Processing helix chain 'J' and resid 474 through 477 Processing helix chain 'J' and resid 494 through 508 removed outlier: 3.559A pdb=" N LEU J 501 " --> pdb=" O TYR J 497 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N ALA J 506 " --> pdb=" O ARG J 502 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY J 508 " --> pdb=" O LEU J 504 " (cutoff:3.500A) Processing helix chain 'J' and resid 519 through 537 removed outlier: 3.799A pdb=" N PHE J 527 " --> pdb=" O HIS J 523 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ARG J 529 " --> pdb=" O VAL J 525 " (cutoff:3.500A) Processing helix chain 'J' and resid 545 through 550 Processing helix chain 'J' and resid 551 through 559 removed outlier: 3.591A pdb=" N ASP J 555 " --> pdb=" O ALA J 551 " (cutoff:3.500A) Processing helix chain 'J' and resid 574 through 581 Processing helix chain 'J' and resid 595 through 618 removed outlier: 3.666A pdb=" N SER J 608 " --> pdb=" O ALA J 604 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N VAL J 609 " --> pdb=" O SER J 605 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N MET J 610 " --> pdb=" O GLU J 606 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N VAL J 612 " --> pdb=" O SER J 608 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N ASP J 613 " --> pdb=" O VAL J 609 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N HIS J 616 " --> pdb=" O VAL J 612 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N SER J 618 " --> pdb=" O MET J 614 " (cutoff:3.500A) Processing helix chain 'J' and resid 619 through 624 Processing helix chain 'J' and resid 634 through 642 removed outlier: 3.771A pdb=" N LYS J 638 " --> pdb=" O SER J 634 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N VAL J 640 " --> pdb=" O PHE J 636 " (cutoff:3.500A) Processing helix chain 'J' and resid 645 through 653 removed outlier: 4.158A pdb=" N VAL J 651 " --> pdb=" O ALA J 647 " (cutoff:3.500A) Processing helix chain 'J' and resid 662 through 671 removed outlier: 3.801A pdb=" N ARG J 668 " --> pdb=" O ARG J 664 " (cutoff:3.500A) Processing helix chain 'J' and resid 678 through 691 removed outlier: 3.694A pdb=" N LEU J 683 " --> pdb=" O LEU J 679 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N GLU J 686 " --> pdb=" O ALA J 682 " (cutoff:3.500A) Processing helix chain 'J' and resid 717 through 722 Processing helix chain 'J' and resid 737 through 739 No H-bonds generated for 'chain 'J' and resid 737 through 739' Processing helix chain 'J' and resid 746 through 755 removed outlier: 3.699A pdb=" N MET J 755 " --> pdb=" O LEU J 751 " (cutoff:3.500A) Processing helix chain 'J' and resid 760 through 768 Processing helix chain 'J' and resid 887 through 891 removed outlier: 3.762A pdb=" N LYS J 891 " --> pdb=" O GLN J 888 " (cutoff:3.500A) Processing helix chain 'K' and resid 27 through 38 removed outlier: 3.946A pdb=" N LEU K 31 " --> pdb=" O SER K 27 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N SER K 32 " --> pdb=" O GLY K 28 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N VAL K 33 " --> pdb=" O PRO K 29 " (cutoff:3.500A) Processing helix chain 'K' and resid 39 through 46 removed outlier: 3.923A pdb=" N VAL K 46 " --> pdb=" O LYS K 42 " (cutoff:3.500A) Processing helix chain 'K' and resid 63 through 74 removed outlier: 3.705A pdb=" N LYS K 72 " --> pdb=" O LEU K 68 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LEU K 74 " --> pdb=" O ASP K 70 " (cutoff:3.500A) Processing helix chain 'K' and resid 75 through 77 No H-bonds generated for 'chain 'K' and resid 75 through 77' Processing helix chain 'K' and resid 105 through 112 removed outlier: 3.515A pdb=" N GLU K 109 " --> pdb=" O ASP K 105 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N SER K 112 " --> pdb=" O TYR K 108 " (cutoff:3.500A) Processing helix chain 'K' and resid 123 through 139 removed outlier: 3.745A pdb=" N ARG K 135 " --> pdb=" O ILE K 131 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N PHE K 136 " --> pdb=" O LYS K 132 " (cutoff:3.500A) Processing helix chain 'K' and resid 161 through 164 removed outlier: 3.763A pdb=" N LEU K 164 " --> pdb=" O PRO K 161 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 161 through 164' Processing helix chain 'K' and resid 171 through 175 removed outlier: 3.667A pdb=" N VAL K 174 " --> pdb=" O VAL K 171 " (cutoff:3.500A) Processing helix chain 'K' and resid 176 through 188 removed outlier: 4.126A pdb=" N ALA K 181 " --> pdb=" O ALA K 177 " (cutoff:3.500A) removed outlier: 4.130A pdb=" N MET K 182 " --> pdb=" O GLU K 178 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N ALA K 186 " --> pdb=" O MET K 182 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ASP K 188 " --> pdb=" O GLN K 184 " (cutoff:3.500A) Processing helix chain 'K' and resid 210 through 225 removed outlier: 4.279A pdb=" N ILE K 216 " --> pdb=" O PRO K 212 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N ARG K 219 " --> pdb=" O ARG K 215 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ILE K 224 " --> pdb=" O LEU K 220 " (cutoff:3.500A) Processing helix chain 'K' and resid 228 through 247 removed outlier: 3.573A pdb=" N SER K 235 " --> pdb=" O GLU K 231 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N ARG K 241 " --> pdb=" O GLY K 237 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N LEU K 242 " --> pdb=" O TRP K 238 " (cutoff:3.500A) Processing helix chain 'K' and resid 274 through 279 removed outlier: 4.381A pdb=" N VAL K 278 " --> pdb=" O ASN K 274 " (cutoff:3.500A) Processing helix chain 'K' and resid 286 through 297 removed outlier: 3.755A pdb=" N MET K 291 " --> pdb=" O ALA K 287 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ASN K 292 " --> pdb=" O ASN K 288 " (cutoff:3.500A) Processing helix chain 'K' and resid 324 through 329 removed outlier: 3.564A pdb=" N GLY K 329 " --> pdb=" O ALA K 325 " (cutoff:3.500A) Processing helix chain 'K' and resid 335 through 348 removed outlier: 3.516A pdb=" N ASP K 339 " --> pdb=" O GLN K 335 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N VAL K 340 " --> pdb=" O GLN K 336 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N LEU K 345 " --> pdb=" O ARG K 341 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ALA K 346 " --> pdb=" O LYS K 342 " (cutoff:3.500A) Processing helix chain 'K' and resid 366 through 373 removed outlier: 4.327A pdb=" N ARG K 370 " --> pdb=" O ASP K 366 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N MET K 371 " --> pdb=" O PRO K 367 " (cutoff:3.500A) Processing helix chain 'K' and resid 374 through 375 No H-bonds generated for 'chain 'K' and resid 374 through 375' Processing helix chain 'K' and resid 376 through 380 removed outlier: 3.668A pdb=" N LEU K 380 " --> pdb=" O GLY K 377 " (cutoff:3.500A) Processing helix chain 'K' and resid 393 through 408 removed outlier: 3.916A pdb=" N ASP K 399 " --> pdb=" O ALA K 395 " (cutoff:3.500A) Processing helix chain 'K' and resid 437 through 440 Processing helix chain 'K' and resid 474 through 477 removed outlier: 3.563A pdb=" N ILE K 477 " --> pdb=" O TYR K 474 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 474 through 477' Processing helix chain 'K' and resid 478 through 482 removed outlier: 3.609A pdb=" N LEU K 482 " --> pdb=" O SER K 479 " (cutoff:3.500A) Processing helix chain 'K' and resid 494 through 505 removed outlier: 3.519A pdb=" N ARG K 502 " --> pdb=" O ASN K 498 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N LEU K 504 " --> pdb=" O MET K 500 " (cutoff:3.500A) Processing helix chain 'K' and resid 512 through 517 Processing helix chain 'K' and resid 519 through 531 Processing helix chain 'K' and resid 545 through 550 Processing helix chain 'K' and resid 552 through 559 removed outlier: 3.776A pdb=" N ALA K 558 " --> pdb=" O PRO K 554 " (cutoff:3.500A) Processing helix chain 'K' and resid 574 through 581 removed outlier: 3.614A pdb=" N ASN K 581 " --> pdb=" O TRP K 577 " (cutoff:3.500A) Processing helix chain 'K' and resid 595 through 619 removed outlier: 3.648A pdb=" N ALA K 604 " --> pdb=" O GLU K 600 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N SER K 605 " --> pdb=" O SER K 601 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N VAL K 609 " --> pdb=" O SER K 605 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N LEU K 617 " --> pdb=" O ASP K 613 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N LEU K 619 " --> pdb=" O ARG K 615 " (cutoff:3.500A) Processing helix chain 'K' and resid 619 through 624 Processing helix chain 'K' and resid 633 through 643 removed outlier: 3.781A pdb=" N TRP K 637 " --> pdb=" O PRO K 633 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ALA K 639 " --> pdb=" O HIS K 635 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N LEU K 641 " --> pdb=" O TRP K 637 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ASP K 643 " --> pdb=" O ALA K 639 " (cutoff:3.500A) Processing helix chain 'K' and resid 645 through 653 removed outlier: 3.602A pdb=" N VAL K 651 " --> pdb=" O ALA K 647 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N MET K 652 " --> pdb=" O VAL K 648 " (cutoff:3.500A) Processing helix chain 'K' and resid 656 through 660 removed outlier: 3.869A pdb=" N ASN K 659 " --> pdb=" O HIS K 656 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N PHE K 660 " --> pdb=" O SER K 657 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 656 through 660' Processing helix chain 'K' and resid 662 through 672 removed outlier: 4.153A pdb=" N ARG K 668 " --> pdb=" O ARG K 664 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N VAL K 670 " --> pdb=" O MET K 666 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N MET K 671 " --> pdb=" O MET K 667 " (cutoff:3.500A) Processing helix chain 'K' and resid 678 through 689 removed outlier: 4.052A pdb=" N GLU K 686 " --> pdb=" O ALA K 682 " (cutoff:3.500A) Processing helix chain 'K' and resid 717 through 725 removed outlier: 4.256A pdb=" N GLN K 723 " --> pdb=" O GLU K 719 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N GLU K 724 " --> pdb=" O ARG K 720 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N GLY K 725 " --> pdb=" O PHE K 721 " (cutoff:3.500A) Processing helix chain 'K' and resid 745 through 755 Processing helix chain 'K' and resid 758 through 768 removed outlier: 3.872A pdb=" N ARG K 764 " --> pdb=" O ALA K 760 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ASP K 768 " --> pdb=" O ARG K 764 " (cutoff:3.500A) Processing helix chain 'K' and resid 791 through 796 Processing helix chain 'K' and resid 864 through 866 No H-bonds generated for 'chain 'K' and resid 864 through 866' Processing sheet with id=AA1, first strand: chain 'A' and resid 31 through 36 Processing sheet with id=AA2, first strand: chain 'A' and resid 69 through 70 Processing sheet with id=AA3, first strand: chain 'A' and resid 230 through 232 Processing sheet with id=AA4, first strand: chain 'A' and resid 278 through 285 removed outlier: 4.877A pdb=" N LYS A 299 " --> pdb=" O GLN A 283 " (cutoff:3.500A) removed outlier: 6.828A pdb=" N THR A 285 " --> pdb=" O TYR A 297 " (cutoff:3.500A) removed outlier: 5.759A pdb=" N TYR A 297 " --> pdb=" O THR A 285 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 460 through 462 removed outlier: 3.741A pdb=" N LYS A 460 " --> pdb=" O ILE A 474 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N PHE A 462 " --> pdb=" O ILE A 472 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ILE A 472 " --> pdb=" O PHE A 462 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 508 through 512 removed outlier: 4.483A pdb=" N THR A 508 " --> pdb=" O SER A 524 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N SER A 524 " --> pdb=" O THR A 508 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ARG A 512 " --> pdb=" O ARG A 520 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ARG A 520 " --> pdb=" O ARG A 512 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 755 through 762 removed outlier: 5.728A pdb=" N PHE A 756 " --> pdb=" O LYS A 771 " (cutoff:3.500A) removed outlier: 6.657A pdb=" N LYS A 771 " --> pdb=" O PHE A 756 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N VAL A 762 " --> pdb=" O ASP A 765 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ASP A 765 " --> pdb=" O VAL A 762 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N THR A 770 " --> pdb=" O PHE A 590 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N THR A 591 " --> pdb=" O THR A 806 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 649 through 651 removed outlier: 4.016A pdb=" N THR A 649 " --> pdb=" O ILE A 717 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N ALA A 715 " --> pdb=" O TRP A 651 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 657 through 660 Processing sheet with id=AB1, first strand: chain 'A' and resid 809 through 811 removed outlier: 4.169A pdb=" N HIS A 816 " --> pdb=" O VAL A 823 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 886 through 887 removed outlier: 3.933A pdb=" N MET A 891 " --> pdb=" O LYS A 887 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 1061 through 1062 Processing sheet with id=AB4, first strand: chain 'A' and resid 1069 through 1070 Processing sheet with id=AB5, first strand: chain 'A' and resid 1079 through 1085 removed outlier: 3.524A pdb=" N ASP A1079 " --> pdb=" O VAL A1257 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N LYS A1255 " --> pdb=" O TYR A1081 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'B' and resid 82 through 83 removed outlier: 7.206A pdb=" N LEU B 145 " --> pdb=" O TYR B 877 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N VAL B 202 " --> pdb=" O GLY B 195 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'B' and resid 166 through 167 removed outlier: 7.334A pdb=" N PHE B 90 " --> pdb=" O GLU B 167 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'B' and resid 150 through 153 Processing sheet with id=AB9, first strand: chain 'B' and resid 248 through 250 Processing sheet with id=AC1, first strand: chain 'B' and resid 263 through 266 Processing sheet with id=AC2, first strand: chain 'B' and resid 302 through 303 Processing sheet with id=AC3, first strand: chain 'B' and resid 353 through 357 Processing sheet with id=AC4, first strand: chain 'B' and resid 383 through 384 removed outlier: 4.198A pdb=" N PHE B 387 " --> pdb=" O GLY B 384 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'B' and resid 428 through 429 Processing sheet with id=AC6, first strand: chain 'B' and resid 457 through 459 Processing sheet with id=AC7, first strand: chain 'B' and resid 703 through 704 Processing sheet with id=AC8, first strand: chain 'B' and resid 708 through 709 Processing sheet with id=AC9, first strand: chain 'B' and resid 727 through 729 removed outlier: 6.747A pdb=" N ARG B 782 " --> pdb=" O ILE B 823 " (cutoff:3.500A) removed outlier: 8.274A pdb=" N TYR B 825 " --> pdb=" O ARG B 782 " (cutoff:3.500A) removed outlier: 7.434A pdb=" N LYS B 784 " --> pdb=" O TYR B 825 " (cutoff:3.500A) removed outlier: 8.364A pdb=" N ILE B 827 " --> pdb=" O LYS B 784 " (cutoff:3.500A) removed outlier: 7.397A pdb=" N TYR B 786 " --> pdb=" O ILE B 827 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'B' and resid 741 through 744 Processing sheet with id=AD2, first strand: chain 'B' and resid 800 through 803 removed outlier: 3.660A pdb=" N LYS B 816 " --> pdb=" O SER B 801 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N LEU B 810 " --> pdb=" O ARG B 807 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N ARG B 807 " --> pdb=" O LEU B 810 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'B' and resid 800 through 803 removed outlier: 3.660A pdb=" N LYS B 816 " --> pdb=" O SER B 801 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'C' and resid 22 through 26 removed outlier: 4.398A pdb=" N SER C 24 " --> pdb=" O TYR C 302 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'C' and resid 91 through 94 Processing sheet with id=AD6, first strand: chain 'C' and resid 150 through 153 Processing sheet with id=AD7, first strand: chain 'C' and resid 263 through 266 Processing sheet with id=AD8, first strand: chain 'C' and resid 353 through 354 Processing sheet with id=AD9, first strand: chain 'C' and resid 428 through 429 Processing sheet with id=AE1, first strand: chain 'C' and resid 457 through 459 Processing sheet with id=AE2, first strand: chain 'C' and resid 699 through 700 removed outlier: 6.238A pdb=" N THR C 780 " --> pdb=" O THR C 821 " (cutoff:3.500A) removed outlier: 7.197A pdb=" N ILE C 823 " --> pdb=" O THR C 780 " (cutoff:3.500A) removed outlier: 6.203A pdb=" N ARG C 782 " --> pdb=" O ILE C 823 " (cutoff:3.500A) removed outlier: 7.848A pdb=" N TYR C 825 " --> pdb=" O ARG C 782 " (cutoff:3.500A) removed outlier: 6.775A pdb=" N LYS C 784 " --> pdb=" O TYR C 825 " (cutoff:3.500A) removed outlier: 8.036A pdb=" N ILE C 827 " --> pdb=" O LYS C 784 " (cutoff:3.500A) removed outlier: 6.945A pdb=" N TYR C 786 " --> pdb=" O ILE C 827 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'C' and resid 731 through 732 removed outlier: 4.017A pdb=" N MET C 848 " --> pdb=" O HIS C 706 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'D' and resid 82 through 83 removed outlier: 7.120A pdb=" N LEU D 145 " --> pdb=" O TYR D 877 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N VAL D 202 " --> pdb=" O GLY D 195 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N GLU D 193 " --> pdb=" O VAL D 204 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'D' and resid 166 through 167 removed outlier: 6.759A pdb=" N PHE D 90 " --> pdb=" O GLU D 167 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'D' and resid 150 through 153 Processing sheet with id=AE7, first strand: chain 'D' and resid 248 through 250 Processing sheet with id=AE8, first strand: chain 'D' and resid 263 through 266 removed outlier: 3.519A pdb=" N MET D 884 " --> pdb=" O ILE D 264 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'D' and resid 299 through 301 removed outlier: 6.969A pdb=" N GLU D 301 " --> pdb=" O PRO D 586 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'D' and resid 353 through 357 Processing sheet with id=AF2, first strand: chain 'D' and resid 383 through 384 removed outlier: 4.027A pdb=" N PHE D 387 " --> pdb=" O GLY D 384 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'D' and resid 416 through 417 Processing sheet with id=AF4, first strand: chain 'D' and resid 457 through 459 Processing sheet with id=AF5, first strand: chain 'D' and resid 703 through 704 removed outlier: 3.847A pdb=" N LYS D 850 " --> pdb=" O TYR D 704 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'D' and resid 708 through 709 Processing sheet with id=AF7, first strand: chain 'D' and resid 727 through 729 Processing sheet with id=AF8, first strand: chain 'D' and resid 741 through 744 Processing sheet with id=AF9, first strand: chain 'D' and resid 802 through 807 Processing sheet with id=AG1, first strand: chain 'E' and resid 22 through 26 removed outlier: 4.102A pdb=" N SER E 24 " --> pdb=" O TYR E 302 " (cutoff:3.500A) removed outlier: 6.892A pdb=" N THR E 299 " --> pdb=" O THR E 587 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'E' and resid 90 through 93 removed outlier: 3.685A pdb=" N LEU E 102 " --> pdb=" O ILE E 93 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N GLU E 859 " --> pdb=" O ARG E 103 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'E' and resid 150 through 153 removed outlier: 3.538A pdb=" N ARG E 151 " --> pdb=" O VAL E 158 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'E' and resid 205 through 207 Processing sheet with id=AG5, first strand: chain 'E' and resid 263 through 266 removed outlier: 6.267A pdb=" N ILE E 264 " --> pdb=" O MET E 884 " (cutoff:3.500A) No H-bonds generated for sheet with id=AG5 Processing sheet with id=AG6, first strand: chain 'E' and resid 353 through 356 removed outlier: 6.167A pdb=" N ILE E 354 " --> pdb=" O LEU E 569 " (cutoff:3.500A) No H-bonds generated for sheet with id=AG6 Processing sheet with id=AG7, first strand: chain 'E' and resid 416 through 418 Processing sheet with id=AG8, first strand: chain 'E' and resid 457 through 459 Processing sheet with id=AG9, first strand: chain 'E' and resid 699 through 700 removed outlier: 6.229A pdb=" N THR E 780 " --> pdb=" O THR E 821 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N ILE E 823 " --> pdb=" O THR E 780 " (cutoff:3.500A) removed outlier: 6.117A pdb=" N ARG E 782 " --> pdb=" O ILE E 823 " (cutoff:3.500A) removed outlier: 7.852A pdb=" N TYR E 825 " --> pdb=" O ARG E 782 " (cutoff:3.500A) removed outlier: 7.058A pdb=" N LYS E 784 " --> pdb=" O TYR E 825 " (cutoff:3.500A) removed outlier: 7.654A pdb=" N ILE E 827 " --> pdb=" O LYS E 784 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N TYR E 786 " --> pdb=" O ILE E 827 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'E' and resid 703 through 709 removed outlier: 4.097A pdb=" N MET E 848 " --> pdb=" O HIS E 706 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N ASP E 708 " --> pdb=" O TYR E 846 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N TYR E 846 " --> pdb=" O ASP E 708 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'E' and resid 741 through 743 Processing sheet with id=AH3, first strand: chain 'F' and resid 82 through 83 Processing sheet with id=AH4, first strand: chain 'F' and resid 166 through 167 removed outlier: 6.889A pdb=" N PHE F 90 " --> pdb=" O GLU F 167 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N GLU F 859 " --> pdb=" O ARG F 103 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'F' and resid 150 through 152 Processing sheet with id=AH6, first strand: chain 'F' and resid 202 through 207 Processing sheet with id=AH7, first strand: chain 'F' and resid 248 through 249 removed outlier: 3.647A pdb=" N THR F 894 " --> pdb=" O THR F 249 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'F' and resid 263 through 266 removed outlier: 3.508A pdb=" N MET F 884 " --> pdb=" O ILE F 264 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'F' and resid 299 through 301 removed outlier: 6.914A pdb=" N GLU F 301 " --> pdb=" O PRO F 586 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'F' and resid 353 through 357 Processing sheet with id=AI2, first strand: chain 'F' and resid 383 through 384 removed outlier: 4.132A pdb=" N PHE F 387 " --> pdb=" O GLY F 384 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'F' and resid 416 through 417 Processing sheet with id=AI4, first strand: chain 'F' and resid 457 through 459 Processing sheet with id=AI5, first strand: chain 'F' and resid 703 through 704 Processing sheet with id=AI6, first strand: chain 'F' and resid 708 through 709 Processing sheet with id=AI7, first strand: chain 'F' and resid 727 through 729 Processing sheet with id=AI8, first strand: chain 'F' and resid 742 through 744 Processing sheet with id=AI9, first strand: chain 'F' and resid 800 through 803 Processing sheet with id=AJ1, first strand: chain 'F' and resid 800 through 803 Processing sheet with id=AJ2, first strand: chain 'G' and resid 52 through 53 Processing sheet with id=AJ3, first strand: chain 'G' and resid 91 through 93 removed outlier: 3.766A pdb=" N LEU G 102 " --> pdb=" O ILE G 93 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'G' and resid 150 through 153 Processing sheet with id=AJ5, first strand: chain 'G' and resid 202 through 207 removed outlier: 3.505A pdb=" N PHE G 205 " --> pdb=" O PHE G 874 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'G' and resid 263 through 266 removed outlier: 5.990A pdb=" N ILE G 264 " --> pdb=" O MET G 884 " (cutoff:3.500A) No H-bonds generated for sheet with id=AJ6 Processing sheet with id=AJ7, first strand: chain 'G' and resid 299 through 301 removed outlier: 6.930A pdb=" N THR G 299 " --> pdb=" O THR G 587 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'G' and resid 312 through 313 removed outlier: 3.934A pdb=" N ILE G 312 " --> pdb=" O THR G 320 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 'G' and resid 353 through 354 Processing sheet with id=AK1, first strand: chain 'G' and resid 416 through 418 removed outlier: 3.684A pdb=" N ASN G 417 " --> pdb=" O GLN G 428 " (cutoff:3.500A) Processing sheet with id=AK2, first strand: chain 'G' and resid 457 through 459 Processing sheet with id=AK3, first strand: chain 'G' and resid 699 through 700 removed outlier: 6.264A pdb=" N THR G 780 " --> pdb=" O THR G 821 " (cutoff:3.500A) removed outlier: 7.596A pdb=" N ILE G 823 " --> pdb=" O THR G 780 " (cutoff:3.500A) removed outlier: 6.424A pdb=" N ARG G 782 " --> pdb=" O ILE G 823 " (cutoff:3.500A) removed outlier: 7.924A pdb=" N TYR G 825 " --> pdb=" O ARG G 782 " (cutoff:3.500A) removed outlier: 7.166A pdb=" N LYS G 784 " --> pdb=" O TYR G 825 " (cutoff:3.500A) removed outlier: 8.013A pdb=" N ILE G 827 " --> pdb=" O LYS G 784 " (cutoff:3.500A) removed outlier: 6.946A pdb=" N TYR G 786 " --> pdb=" O ILE G 827 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'G' and resid 703 through 709 removed outlier: 6.879A pdb=" N TYR G 704 " --> pdb=" O VAL G 851 " (cutoff:3.500A) removed outlier: 5.588A pdb=" N VAL G 851 " --> pdb=" O TYR G 704 " (cutoff:3.500A) removed outlier: 6.409A pdb=" N HIS G 706 " --> pdb=" O THR G 849 " (cutoff:3.500A) removed outlier: 4.893A pdb=" N THR G 849 " --> pdb=" O HIS G 706 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'G' and resid 741 through 743 removed outlier: 6.502A pdb=" N VAL G 742 " --> pdb=" O ARG G 773 " (cutoff:3.500A) No H-bonds generated for sheet with id=AK5 Processing sheet with id=AK6, first strand: chain 'H' and resid 82 through 83 removed outlier: 7.222A pdb=" N LEU H 145 " --> pdb=" O TYR H 877 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N VAL H 202 " --> pdb=" O GLY H 195 " (cutoff:3.500A) Processing sheet with id=AK7, first strand: chain 'H' and resid 166 through 167 removed outlier: 6.847A pdb=" N PHE H 90 " --> pdb=" O GLU H 167 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N LEU H 102 " --> pdb=" O ILE H 93 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N GLU H 859 " --> pdb=" O ARG H 103 " (cutoff:3.500A) Processing sheet with id=AK8, first strand: chain 'H' and resid 150 through 153 Processing sheet with id=AK9, first strand: chain 'H' and resid 206 through 207 Processing sheet with id=AL1, first strand: chain 'H' and resid 248 through 250 Processing sheet with id=AL2, first strand: chain 'H' and resid 299 through 301 removed outlier: 6.443A pdb=" N GLU H 301 " --> pdb=" O PRO H 586 " (cutoff:3.500A) Processing sheet with id=AL3, first strand: chain 'H' and resid 353 through 357 Processing sheet with id=AL4, first strand: chain 'H' and resid 383 through 384 removed outlier: 3.769A pdb=" N PHE H 387 " --> pdb=" O GLY H 384 " (cutoff:3.500A) Processing sheet with id=AL5, first strand: chain 'H' and resid 417 through 418 Processing sheet with id=AL6, first strand: chain 'H' and resid 457 through 459 Processing sheet with id=AL7, first strand: chain 'H' and resid 703 through 704 Processing sheet with id=AL8, first strand: chain 'H' and resid 708 through 709 Processing sheet with id=AL9, first strand: chain 'H' and resid 727 through 729 removed outlier: 3.550A pdb=" N TYR H 825 " --> pdb=" O LYS H 784 " (cutoff:3.500A) Processing sheet with id=AM1, first strand: chain 'H' and resid 741 through 744 Processing sheet with id=AM2, first strand: chain 'H' and resid 800 through 807 removed outlier: 3.815A pdb=" N LYS H 816 " --> pdb=" O SER H 801 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N TYR H 812 " --> pdb=" O ASN H 805 " (cutoff:3.500A) removed outlier: 4.502A pdb=" N ALA H 811 " --> pdb=" O THR I 256 " (cutoff:3.500A) Processing sheet with id=AM3, first strand: chain 'I' and resid 91 through 93 removed outlier: 3.608A pdb=" N GLU I 859 " --> pdb=" O ARG I 103 " (cutoff:3.500A) Processing sheet with id=AM4, first strand: chain 'I' and resid 150 through 153 Processing sheet with id=AM5, first strand: chain 'I' and resid 203 through 207 Processing sheet with id=AM6, first strand: chain 'I' and resid 263 through 266 removed outlier: 3.508A pdb=" N VAL I 266 " --> pdb=" O MET I 884 " (cutoff:3.500A) Processing sheet with id=AM7, first strand: chain 'I' and resid 299 through 301 removed outlier: 6.293A pdb=" N GLU I 301 " --> pdb=" O PRO I 586 " (cutoff:3.500A) Processing sheet with id=AM8, first strand: chain 'I' and resid 353 through 354 Processing sheet with id=AM9, first strand: chain 'I' and resid 416 through 418 removed outlier: 3.640A pdb=" N ASN I 417 " --> pdb=" O GLN I 428 " (cutoff:3.500A) Processing sheet with id=AN1, first strand: chain 'I' and resid 457 through 459 Processing sheet with id=AN2, first strand: chain 'I' and resid 699 through 700 removed outlier: 3.572A pdb=" N ARG I 782 " --> pdb=" O THR I 821 " (cutoff:3.500A) Processing sheet with id=AN3, first strand: chain 'I' and resid 741 through 743 removed outlier: 6.760A pdb=" N VAL I 742 " --> pdb=" O ARG I 773 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N TYR I 704 " --> pdb=" O VAL I 851 " (cutoff:3.500A) removed outlier: 5.413A pdb=" N VAL I 851 " --> pdb=" O TYR I 704 " (cutoff:3.500A) removed outlier: 6.378A pdb=" N HIS I 706 " --> pdb=" O THR I 849 " (cutoff:3.500A) removed outlier: 4.846A pdb=" N THR I 849 " --> pdb=" O HIS I 706 " (cutoff:3.500A) Processing sheet with id=AN4, first strand: chain 'J' and resid 82 through 83 removed outlier: 7.368A pdb=" N LEU J 145 " --> pdb=" O TYR J 877 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N VAL J 202 " --> pdb=" O GLY J 195 " (cutoff:3.500A) Processing sheet with id=AN5, first strand: chain 'J' and resid 166 through 167 removed outlier: 6.562A pdb=" N PHE J 90 " --> pdb=" O GLU J 167 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLU J 859 " --> pdb=" O ARG J 103 " (cutoff:3.500A) Processing sheet with id=AN6, first strand: chain 'J' and resid 150 through 152 Processing sheet with id=AN7, first strand: chain 'J' and resid 248 through 250 removed outlier: 3.589A pdb=" N THR J 894 " --> pdb=" O THR J 249 " (cutoff:3.500A) Processing sheet with id=AN8, first strand: chain 'J' and resid 263 through 266 Processing sheet with id=AN9, first strand: chain 'J' and resid 299 through 303 removed outlier: 6.964A pdb=" N GLU J 301 " --> pdb=" O PRO J 586 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N ILE J 303 " --> pdb=" O PHE J 584 " (cutoff:3.500A) removed outlier: 5.965A pdb=" N PHE J 584 " --> pdb=" O ILE J 303 " (cutoff:3.500A) Processing sheet with id=AO1, first strand: chain 'J' and resid 353 through 357 Processing sheet with id=AO2, first strand: chain 'J' and resid 383 through 384 removed outlier: 4.156A pdb=" N PHE J 387 " --> pdb=" O GLY J 384 " (cutoff:3.500A) Processing sheet with id=AO3, first strand: chain 'J' and resid 416 through 418 removed outlier: 3.630A pdb=" N ASN J 417 " --> pdb=" O GLN J 428 " (cutoff:3.500A) Processing sheet with id=AO4, first strand: chain 'J' and resid 457 through 459 Processing sheet with id=AO5, first strand: chain 'J' and resid 703 through 704 removed outlier: 3.674A pdb=" N LYS J 850 " --> pdb=" O TYR J 704 " (cutoff:3.500A) Processing sheet with id=AO6, first strand: chain 'J' and resid 708 through 709 Processing sheet with id=AO7, first strand: chain 'J' and resid 727 through 729 removed outlier: 3.546A pdb=" N TYR J 825 " --> pdb=" O LYS J 784 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N TYR J 786 " --> pdb=" O TYR J 825 " (cutoff:3.500A) Processing sheet with id=AO8, first strand: chain 'J' and resid 741 through 744 Processing sheet with id=AO9, first strand: chain 'J' and resid 800 through 806 removed outlier: 3.652A pdb=" N LYS J 816 " --> pdb=" O SER J 801 " (cutoff:3.500A) removed outlier: 4.536A pdb=" N LYS K 895 " --> pdb=" O GLU K 253 " (cutoff:3.500A) Processing sheet with id=AP1, first strand: chain 'K' and resid 22 through 26 removed outlier: 4.303A pdb=" N SER K 24 " --> pdb=" O TYR K 302 " (cutoff:3.500A) removed outlier: 6.850A pdb=" N THR K 299 " --> pdb=" O THR K 587 " (cutoff:3.500A) Processing sheet with id=AP2, first strand: chain 'K' and resid 91 through 93 Processing sheet with id=AP3, first strand: chain 'K' and resid 150 through 153 Processing sheet with id=AP4, first strand: chain 'K' and resid 203 through 207 Processing sheet with id=AP5, first strand: chain 'K' and resid 263 through 264 Processing sheet with id=AP6, first strand: chain 'K' and resid 353 through 354 Processing sheet with id=AP7, first strand: chain 'K' and resid 428 through 429 Processing sheet with id=AP8, first strand: chain 'K' and resid 457 through 459 Processing sheet with id=AP9, first strand: chain 'K' and resid 699 through 700 Processing sheet with id=AQ1, first strand: chain 'K' and resid 703 through 709 removed outlier: 6.730A pdb=" N TYR K 704 " --> pdb=" O VAL K 851 " (cutoff:3.500A) removed outlier: 5.430A pdb=" N VAL K 851 " --> pdb=" O TYR K 704 " (cutoff:3.500A) removed outlier: 6.266A pdb=" N HIS K 706 " --> pdb=" O THR K 849 " (cutoff:3.500A) removed outlier: 4.874A pdb=" N THR K 849 " --> pdb=" O HIS K 706 " (cutoff:3.500A) Processing sheet with id=AQ2, first strand: chain 'K' and resid 741 through 743 removed outlier: 6.465A pdb=" N VAL K 742 " --> pdb=" O ARG K 773 " (cutoff:3.500A) No H-bonds generated for sheet with id=AQ2 2484 hydrogen bonds defined for protein. 7065 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: 39.90 Time building geometry restraints manager: 26.01 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 26335 1.34 - 1.46: 13613 1.46 - 1.57: 42268 1.57 - 1.69: 0 1.69 - 1.81: 876 Bond restraints: 83092 Sorted by residual: bond pdb=" N MET I 881 " pdb=" CA MET I 881 " ideal model delta sigma weight residual 1.454 1.488 -0.034 1.31e-02 5.83e+03 6.66e+00 bond pdb=" N PHE J 34 " pdb=" CA PHE J 34 " ideal model delta sigma weight residual 1.456 1.486 -0.030 1.21e-02 6.83e+03 5.98e+00 bond pdb=" N LEU J 36 " pdb=" CA LEU J 36 " ideal model delta sigma weight residual 1.457 1.488 -0.031 1.32e-02 5.74e+03 5.46e+00 bond pdb=" N CYS C 475 " pdb=" CA CYS C 475 " ideal model delta sigma weight residual 1.459 1.489 -0.030 1.32e-02 5.74e+03 5.11e+00 bond pdb=" C GLU E 461 " pdb=" N PRO E 462 " ideal model delta sigma weight residual 1.331 1.358 -0.027 1.20e-02 6.94e+03 4.88e+00 ... (remaining 83087 not shown) Histogram of bond angle deviations from ideal: 98.06 - 105.31: 2043 105.31 - 112.55: 41523 112.55 - 119.80: 29629 119.80 - 127.04: 38625 127.04 - 134.28: 947 Bond angle restraints: 112767 Sorted by residual: angle pdb=" N VAL B 171 " pdb=" CA VAL B 171 " pdb=" C VAL B 171 " ideal model delta sigma weight residual 112.96 107.09 5.87 1.00e+00 1.00e+00 3.44e+01 angle pdb=" C ARG C 460 " pdb=" N GLU C 461 " pdb=" CA GLU C 461 " ideal model delta sigma weight residual 120.51 128.53 -8.02 1.45e+00 4.76e-01 3.06e+01 angle pdb=" C ARG I 460 " pdb=" N GLU I 461 " pdb=" CA GLU I 461 " ideal model delta sigma weight residual 120.51 128.05 -7.54 1.45e+00 4.76e-01 2.71e+01 angle pdb=" N VAL F 595 " pdb=" CA VAL F 595 " pdb=" C VAL F 595 " ideal model delta sigma weight residual 112.29 107.58 4.71 9.40e-01 1.13e+00 2.52e+01 angle pdb=" N ILE I 286 " pdb=" CA ILE I 286 " pdb=" C ILE I 286 " ideal model delta sigma weight residual 112.96 108.07 4.89 1.00e+00 1.00e+00 2.39e+01 ... (remaining 112762 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.90: 44999 17.90 - 35.80: 4475 35.80 - 53.70: 690 53.70 - 71.61: 161 71.61 - 89.51: 66 Dihedral angle restraints: 50391 sinusoidal: 20738 harmonic: 29653 Sorted by residual: dihedral pdb=" CA HIS H 656 " pdb=" C HIS H 656 " pdb=" N SER H 657 " pdb=" CA SER H 657 " ideal model delta harmonic sigma weight residual 180.00 150.26 29.74 0 5.00e+00 4.00e-02 3.54e+01 dihedral pdb=" CA HIS J 656 " pdb=" C HIS J 656 " pdb=" N SER J 657 " pdb=" CA SER J 657 " ideal model delta harmonic sigma weight residual 180.00 152.42 27.58 0 5.00e+00 4.00e-02 3.04e+01 dihedral pdb=" CA HIS B 656 " pdb=" C HIS B 656 " pdb=" N SER B 657 " pdb=" CA SER B 657 " ideal model delta harmonic sigma weight residual 180.00 153.09 26.91 0 5.00e+00 4.00e-02 2.90e+01 ... (remaining 50388 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.076: 10887 0.076 - 0.153: 1569 0.153 - 0.229: 130 0.229 - 0.305: 19 0.305 - 0.382: 3 Chirality restraints: 12608 Sorted by residual: chirality pdb=" CB VAL C 438 " pdb=" CA VAL C 438 " pdb=" CG1 VAL C 438 " pdb=" CG2 VAL C 438 " both_signs ideal model delta sigma weight residual False -2.63 -2.25 -0.38 2.00e-01 2.50e+01 3.64e+00 chirality pdb=" CB ILE G 455 " pdb=" CA ILE G 455 " pdb=" CG1 ILE G 455 " pdb=" CG2 ILE G 455 " both_signs ideal model delta sigma weight residual False 2.64 2.28 0.36 2.00e-01 2.50e+01 3.27e+00 chirality pdb=" CB ILE K 455 " pdb=" CA ILE K 455 " pdb=" CG1 ILE K 455 " pdb=" CG2 ILE K 455 " both_signs ideal model delta sigma weight residual False 2.64 2.32 0.32 2.00e-01 2.50e+01 2.60e+00 ... (remaining 12605 not shown) Planarity restraints: 14610 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ARG C 632 " -0.050 5.00e-02 4.00e+02 7.68e-02 9.43e+00 pdb=" N PRO C 633 " 0.133 5.00e-02 4.00e+02 pdb=" CA PRO C 633 " -0.040 5.00e-02 4.00e+02 pdb=" CD PRO C 633 " -0.042 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASP C 366 " -0.048 5.00e-02 4.00e+02 7.34e-02 8.62e+00 pdb=" N PRO C 367 " 0.127 5.00e-02 4.00e+02 pdb=" CA PRO C 367 " -0.038 5.00e-02 4.00e+02 pdb=" CD PRO C 367 " -0.041 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C THR H 835 " -0.048 5.00e-02 4.00e+02 7.25e-02 8.42e+00 pdb=" N PRO H 836 " 0.125 5.00e-02 4.00e+02 pdb=" CA PRO H 836 " -0.038 5.00e-02 4.00e+02 pdb=" CD PRO H 836 " -0.040 5.00e-02 4.00e+02 ... (remaining 14607 not shown) Histogram of nonbonded interaction distances: 2.22 - 2.76: 14210 2.76 - 3.29: 71053 3.29 - 3.83: 127227 3.83 - 4.36: 149316 4.36 - 4.90: 260642 Nonbonded interactions: 622448 Sorted by model distance: nonbonded pdb=" O ARG A 645 " pdb=" OG1 THR A 649 " model vdw 2.224 2.440 nonbonded pdb=" OH TYR A 98 " pdb=" OG1 THR A 200 " model vdw 2.267 2.440 nonbonded pdb=" OD1 ASP A 144 " pdb=" OH TYR A 845 " model vdw 2.269 2.440 nonbonded pdb=" OH TYR B 344 " pdb=" O ARG B 582 " model vdw 2.272 2.440 nonbonded pdb=" OH TYR E 410 " pdb=" OE2 GLU E 512 " model vdw 2.273 2.440 ... (remaining 622443 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 'B' and (resid 33 through 46 or resid 58 through 804 or resid 815 through \ 901)) selection = (chain 'C' and (resid 33 through 46 or resid 58 through 901)) selection = (chain 'D' and (resid 33 through 804 or resid 815 through 901)) selection = (chain 'E' and (resid 33 through 46 or resid 58 through 901)) selection = (chain 'F' and (resid 33 through 46 or resid 58 through 804 or resid 815 through \ 901)) selection = (chain 'G' and (resid 33 through 46 or resid 58 through 901)) selection = (chain 'H' and (resid 33 through 46 or resid 58 through 804 or resid 815 through \ 901)) selection = (chain 'I' and (resid 33 through 46 or resid 58 through 901)) selection = (chain 'J' and (resid 33 through 46 or resid 58 through 804 or resid 815 through \ 901)) selection = (chain 'K' and (resid 33 through 46 or resid 58 through 901)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.490 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.110 Extract box with map and model: 8.570 Check model and map are aligned: 0.860 Set scattering table: 0.560 Process input model: 169.970 Find NCS groups from input model: 5.520 Set up NCS constraints: 0.280 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: 0.010 Load rotamer database and sin/cos tables:2.350 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 189.720 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8818 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 : 0.006 0.090 83092 Z= 0.389 Angle : 0.806 10.497 112767 Z= 0.443 Chirality : 0.055 0.382 12608 Planarity : 0.006 0.077 14610 Dihedral : 14.518 89.507 31225 Min Nonbonded Distance : 2.224 Molprobity Statistics. All-atom Clashscore : 4.04 Ramachandran Plot: Outliers : 0.02 % Allowed : 6.24 % Favored : 93.75 % Rotamer: Outliers : 0.50 % Allowed : 9.17 % Favored : 90.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -5.56 (0.06), residues: 10024 helix: -4.68 (0.03), residues: 4064 sheet: -2.83 (0.13), residues: 1172 loop : -2.88 (0.07), residues: 4788 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP K 669 HIS 0.011 0.001 HIS H 467 PHE 0.024 0.002 PHE B 636 TYR 0.019 0.002 TYR H 474 ARG 0.011 0.000 ARG K 856 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20048 Ramachandran restraints generated. 10024 Oldfield, 0 Emsley, 10024 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20048 Ramachandran restraints generated. 10024 Oldfield, 0 Emsley, 10024 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1987 residues out of total 8884 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 44 poor density : 1943 time to evaluate : 7.138 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: A 46 MET cc_start: 0.8856 (mmm) cc_final: 0.8441 (mmm) REVERT: A 137 ASN cc_start: 0.9278 (t0) cc_final: 0.8867 (p0) REVERT: A 271 MET cc_start: 0.9553 (mmt) cc_final: 0.9009 (tpp) REVERT: A 291 ASN cc_start: 0.9387 (t0) cc_final: 0.8865 (t0) REVERT: A 322 MET cc_start: 0.8694 (ttm) cc_final: 0.8266 (ttm) REVERT: A 329 GLU cc_start: 0.8727 (mt-10) cc_final: 0.8396 (mt-10) REVERT: A 348 GLU cc_start: 0.8420 (mt-10) cc_final: 0.8044 (mt-10) REVERT: A 426 GLU cc_start: 0.7834 (mm-30) cc_final: 0.7608 (mm-30) REVERT: A 612 MET cc_start: 0.9422 (ttt) cc_final: 0.9220 (ttp) REVERT: A 651 TRP cc_start: 0.8446 (m100) cc_final: 0.8186 (m100) REVERT: A 741 LEU cc_start: 0.9346 (mt) cc_final: 0.8764 (mt) REVERT: A 749 GLU cc_start: 0.8644 (tm-30) cc_final: 0.8295 (tm-30) REVERT: A 761 TYR cc_start: 0.8786 (m-80) cc_final: 0.8552 (m-80) REVERT: A 829 MET cc_start: 0.7685 (mmm) cc_final: 0.7244 (mmm) REVERT: A 834 GLU cc_start: 0.8319 (pt0) cc_final: 0.8069 (pt0) REVERT: A 835 ARG cc_start: 0.8026 (ptp-110) cc_final: 0.7684 (ptt180) REVERT: A 853 MET cc_start: 0.8928 (mmm) cc_final: 0.7923 (mmm) REVERT: A 884 ARG cc_start: 0.6846 (pmt170) cc_final: 0.6163 (pmt170) REVERT: A 916 LEU cc_start: 0.9412 (tp) cc_final: 0.9054 (tt) REVERT: A 939 GLU cc_start: 0.9200 (pp20) cc_final: 0.8740 (pp20) REVERT: A 941 TYR cc_start: 0.9022 (t80) cc_final: 0.8797 (t80) REVERT: A 990 MET cc_start: 0.8242 (tmm) cc_final: 0.7096 (tmm) REVERT: A 1020 ARG cc_start: 0.8193 (tpp-160) cc_final: 0.7301 (tpp-160) REVERT: A 1061 MET cc_start: 0.8969 (tmm) cc_final: 0.8754 (tmm) REVERT: A 1126 ASP cc_start: 0.9151 (m-30) cc_final: 0.8891 (m-30) REVERT: A 1142 ASN cc_start: 0.8836 (m110) cc_final: 0.8512 (m110) REVERT: A 1167 MET cc_start: 0.8913 (mtm) cc_final: 0.8680 (mmt) REVERT: A 1179 GLU cc_start: 0.9138 (tm-30) cc_final: 0.8880 (tm-30) REVERT: A 1213 ASP cc_start: 0.8413 (t70) cc_final: 0.8213 (t70) REVERT: A 1264 LYS cc_start: 0.9061 (mtmt) cc_final: 0.8469 (mtmm) REVERT: B 98 ARG cc_start: 0.8508 (mtt-85) cc_final: 0.7637 (mtp85) REVERT: B 371 MET cc_start: 0.8648 (mtt) cc_final: 0.8405 (mtt) REVERT: B 471 TYR cc_start: 0.7708 (t80) cc_final: 0.7483 (t80) REVERT: B 538 LEU cc_start: 0.9293 (mt) cc_final: 0.9049 (mp) REVERT: B 546 ASP cc_start: 0.7776 (m-30) cc_final: 0.7560 (m-30) REVERT: B 701 ASP cc_start: 0.8429 (p0) cc_final: 0.8201 (p0) REVERT: B 712 GLU cc_start: 0.8531 (mt-10) cc_final: 0.8091 (mt-10) REVERT: B 856 ARG cc_start: 0.8715 (mtp180) cc_final: 0.7945 (mpt180) REVERT: C 182 MET cc_start: 0.9170 (mtm) cc_final: 0.8919 (mtp) REVERT: C 235 SER cc_start: 0.9265 (m) cc_final: 0.8813 (p) REVERT: C 267 LEU cc_start: 0.9491 (tp) cc_final: 0.9262 (tp) REVERT: C 695 GLU cc_start: 0.8584 (mm-30) cc_final: 0.8221 (mm-30) REVERT: C 701 ASP cc_start: 0.8863 (p0) cc_final: 0.8337 (t0) REVERT: C 719 GLU cc_start: 0.9152 (mm-30) cc_final: 0.8808 (mm-30) REVERT: C 766 MET cc_start: 0.9511 (mmt) cc_final: 0.9309 (mmm) REVERT: C 831 GLU cc_start: 0.8598 (mp0) cc_final: 0.8395 (mp0) REVERT: C 848 MET cc_start: 0.9254 (mmm) cc_final: 0.9050 (mmm) REVERT: D 37 GLN cc_start: 0.9059 (mm110) cc_final: 0.8285 (mm-40) REVERT: D 40 MET cc_start: 0.8686 (mtp) cc_final: 0.8478 (mtp) REVERT: D 95 MET cc_start: 0.8765 (mtm) cc_final: 0.8472 (mtm) REVERT: D 116 ASP cc_start: 0.7969 (m-30) cc_final: 0.7769 (m-30) REVERT: D 169 LYS cc_start: 0.9394 (tppt) cc_final: 0.9128 (mmmm) REVERT: D 187 LEU cc_start: 0.9553 (tp) cc_final: 0.9329 (tt) REVERT: D 499 GLU cc_start: 0.8630 (mm-30) cc_final: 0.8325 (tp30) REVERT: D 667 MET cc_start: 0.8531 (mmm) cc_final: 0.8311 (mmm) REVERT: D 698 MET cc_start: 0.9209 (mmm) cc_final: 0.8990 (mmm) REVERT: D 740 ARG cc_start: 0.8731 (mtp85) cc_final: 0.8349 (tpp80) REVERT: D 795 LEU cc_start: 0.9531 (mt) cc_final: 0.9117 (mt) REVERT: D 796 GLN cc_start: 0.8848 (pt0) cc_final: 0.8590 (pm20) REVERT: D 856 ARG cc_start: 0.8455 (ttp-170) cc_final: 0.7652 (mpt180) REVERT: D 859 GLU cc_start: 0.8286 (mt-10) cc_final: 0.7950 (mt-10) REVERT: D 875 VAL cc_start: 0.9552 (t) cc_final: 0.9324 (p) REVERT: D 886 ILE cc_start: 0.9541 (pt) cc_final: 0.9338 (pt) REVERT: E 109 GLU cc_start: 0.8665 (tm-30) cc_final: 0.8186 (tm-30) REVERT: E 175 LEU cc_start: 0.8441 (mm) cc_final: 0.8173 (mm) REVERT: E 519 MET cc_start: 0.8710 (mmm) cc_final: 0.8433 (tpp) REVERT: E 643 ASP cc_start: 0.8270 (t70) cc_final: 0.7877 (t0) REVERT: E 681 LEU cc_start: 0.9521 (tp) cc_final: 0.9246 (tt) REVERT: E 720 ARG cc_start: 0.8868 (ttp-110) cc_final: 0.8275 (ttp-110) REVERT: E 855 LYS cc_start: 0.9083 (mmtt) cc_final: 0.8729 (mmtm) REVERT: F 40 MET cc_start: 0.6896 (mmm) cc_final: 0.6684 (tpt) REVERT: F 180 ARG cc_start: 0.8411 (ttm110) cc_final: 0.8155 (ttm110) REVERT: F 184 GLN cc_start: 0.9199 (tp40) cc_final: 0.8631 (tm-30) REVERT: F 291 MET cc_start: 0.8232 (tpp) cc_final: 0.7975 (mmm) REVERT: F 365 MET cc_start: 0.7656 (ptm) cc_final: 0.7428 (ptt) REVERT: F 524 MET cc_start: 0.8297 (mmm) cc_final: 0.7947 (mmt) REVERT: F 733 GLU cc_start: 0.8770 (mp0) cc_final: 0.8098 (tm-30) REVERT: F 755 MET cc_start: 0.8703 (mmm) cc_final: 0.8440 (mmm) REVERT: F 786 TYR cc_start: 0.8743 (m-80) cc_final: 0.7485 (m-10) REVERT: F 795 LEU cc_start: 0.9393 (mt) cc_final: 0.8840 (mt) REVERT: G 95 MET cc_start: 0.8696 (mtp) cc_final: 0.8406 (ttm) REVERT: G 169 LYS cc_start: 0.9534 (mptt) cc_final: 0.9202 (mmtm) REVERT: G 458 GLU cc_start: 0.7487 (pt0) cc_final: 0.7257 (pt0) REVERT: G 461 GLU cc_start: 0.5196 (mm-30) cc_final: 0.4145 (mm-30) REVERT: G 484 ASN cc_start: 0.8892 (t0) cc_final: 0.8634 (t0) REVERT: G 499 GLU cc_start: 0.8366 (mm-30) cc_final: 0.7666 (mm-30) REVERT: G 503 MET cc_start: 0.8775 (ttp) cc_final: 0.8160 (ttp) REVERT: G 770 ASP cc_start: 0.8589 (m-30) cc_final: 0.8249 (m-30) REVERT: G 786 TYR cc_start: 0.8008 (m-80) cc_final: 0.7623 (m-10) REVERT: G 882 ARG cc_start: 0.8580 (mtm180) cc_final: 0.8051 (ptm-80) REVERT: G 884 MET cc_start: 0.8639 (mtp) cc_final: 0.8283 (mtp) REVERT: H 45 GLN cc_start: 0.8558 (tm-30) cc_final: 0.8042 (tm-30) REVERT: H 47 GLN cc_start: 0.9089 (tt0) cc_final: 0.8369 (pp30) REVERT: H 289 LEU cc_start: 0.9265 (tp) cc_final: 0.9041 (tp) REVERT: H 291 MET cc_start: 0.8822 (tpp) cc_final: 0.8516 (mmm) REVERT: H 500 MET cc_start: 0.9014 (tpp) cc_final: 0.8771 (tpp) REVERT: H 685 GLU cc_start: 0.7950 (tp30) cc_final: 0.7519 (tp30) REVERT: H 769 ASP cc_start: 0.8819 (t0) cc_final: 0.8354 (t70) REVERT: H 786 TYR cc_start: 0.8993 (m-80) cc_final: 0.8643 (m-10) REVERT: I 40 MET cc_start: 0.8786 (mmt) cc_final: 0.8546 (mmm) REVERT: I 187 LEU cc_start: 0.9676 (tp) cc_final: 0.9471 (tt) REVERT: I 193 GLU cc_start: 0.5864 (tt0) cc_final: 0.5366 (tt0) REVERT: I 371 MET cc_start: 0.8567 (mtt) cc_final: 0.8365 (mtp) REVERT: I 478 ASP cc_start: 0.7968 (t70) cc_final: 0.7349 (t70) REVERT: I 547 ASP cc_start: 0.8064 (p0) cc_final: 0.7809 (p0) REVERT: I 681 LEU cc_start: 0.9655 (tp) cc_final: 0.9425 (tt) REVERT: I 686 GLU cc_start: 0.8511 (mm-30) cc_final: 0.8223 (mp0) REVERT: I 697 LEU cc_start: 0.9529 (mt) cc_final: 0.9140 (mp) REVERT: I 774 PHE cc_start: 0.9389 (m-80) cc_final: 0.9136 (m-80) REVERT: J 56 GLU cc_start: 0.8504 (mm-30) cc_final: 0.8290 (mp0) REVERT: J 67 ILE cc_start: 0.9643 (tp) cc_final: 0.9435 (tp) REVERT: J 70 ASP cc_start: 0.8273 (t70) cc_final: 0.7565 (t0) REVERT: J 156 MET cc_start: 0.9432 (ptt) cc_final: 0.9187 (ptp) REVERT: J 291 MET cc_start: 0.8630 (tpp) cc_final: 0.8313 (mmm) REVERT: J 498 ASN cc_start: 0.8918 (t0) cc_final: 0.8658 (t0) REVERT: J 698 MET cc_start: 0.9108 (mmm) cc_final: 0.8902 (mmm) REVERT: J 701 ASP cc_start: 0.8504 (p0) cc_final: 0.8302 (p0) REVERT: J 733 GLU cc_start: 0.8650 (mm-30) cc_final: 0.8369 (tm-30) REVERT: J 805 ASN cc_start: 0.8589 (m110) cc_final: 0.8286 (m-40) REVERT: J 820 GLU cc_start: 0.8186 (mt-10) cc_final: 0.7968 (mt-10) REVERT: K 8 ARG cc_start: 0.7531 (mtp85) cc_final: 0.7188 (tpp-160) REVERT: K 116 ASP cc_start: 0.8504 (t70) cc_final: 0.8168 (t0) REVERT: K 121 ASP cc_start: 0.8492 (m-30) cc_final: 0.8267 (m-30) REVERT: K 216 ILE cc_start: 0.9423 (OUTLIER) cc_final: 0.9217 (mp) REVERT: K 259 ARG cc_start: 0.8334 (ttt-90) cc_final: 0.8130 (ttp80) REVERT: K 536 GLU cc_start: 0.7963 (mt-10) cc_final: 0.7678 (mt-10) REVERT: K 643 ASP cc_start: 0.8188 (t70) cc_final: 0.7790 (t70) REVERT: K 764 ARG cc_start: 0.8915 (ttt-90) cc_final: 0.8666 (tpt-90) REVERT: K 786 TYR cc_start: 0.8650 (m-80) cc_final: 0.8279 (m-80) outliers start: 44 outliers final: 23 residues processed: 1979 average time/residue: 0.8419 time to fit residues: 2784.5486 Evaluate side-chains 1454 residues out of total 8884 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 1430 time to evaluate : 7.171 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 33 VAL Chi-restraints excluded: chain B residue 94 VAL Chi-restraints excluded: chain B residue 777 VAL Chi-restraints excluded: chain B residue 875 VAL Chi-restraints excluded: chain C residue 271 LEU Chi-restraints excluded: chain D residue 204 VAL Chi-restraints excluded: chain E residue 475 CYS Chi-restraints excluded: chain F residue 271 LEU Chi-restraints excluded: chain F residue 475 CYS Chi-restraints excluded: chain G residue 313 THR Chi-restraints excluded: chain G residue 742 VAL Chi-restraints excluded: chain H residue 391 THR Chi-restraints excluded: chain H residue 475 CYS Chi-restraints excluded: chain I residue 271 LEU Chi-restraints excluded: chain I residue 457 VAL Chi-restraints excluded: chain I residue 881 MET Chi-restraints excluded: chain J residue 271 LEU Chi-restraints excluded: chain J residue 412 THR Chi-restraints excluded: chain J residue 475 CYS Chi-restraints excluded: chain J residue 617 LEU Chi-restraints excluded: chain J residue 777 VAL Chi-restraints excluded: chain K residue 216 ILE Chi-restraints excluded: chain K residue 271 LEU Chi-restraints excluded: chain K residue 715 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1001 random chunks: chunk 845 optimal weight: 9.9990 chunk 758 optimal weight: 20.0000 chunk 420 optimal weight: 10.0000 chunk 259 optimal weight: 0.2980 chunk 511 optimal weight: 0.0980 chunk 405 optimal weight: 20.0000 chunk 784 optimal weight: 9.9990 chunk 303 optimal weight: 5.9990 chunk 477 optimal weight: 9.9990 chunk 583 optimal weight: 10.0000 chunk 909 optimal weight: 7.9990 overall best weight: 4.8786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 7 GLN A 117 ASN A 140 GLN A 184 GLN A 253 HIS A 258 ASN A 335 GLN A 377 GLN A 447 ASN A 614 GLN A 734 HIS A 760 GLN A 796 HIS A 814 GLN A 909 GLN A1027 HIS ** A1053 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1097 ASN A1105 GLN A1154 ASN A1212 GLN A1271 GLN A1300 GLN ** B 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 276 GLN B 292 ASN B 389 ASN B 433 GLN B 450 ASN B 467 HIS B 535 ASN B 659 ASN B 702 GLN B 743 GLN B 829 ASN C 92 HIS C 288 ASN ** C 352 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 635 HIS C 642 ASN C 653 ASN C 692 ASN D 92 HIS D 96 GLN D 228 GLN D 276 GLN D 389 ASN D 535 ASN D 635 HIS D 656 HIS D 659 ASN E 7 GLN E 41 GLN E 65 GLN E 92 HIS E 218 ASN E 288 ASN E 389 ASN E 433 GLN ** E 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 532 GLN E 588 HIS E 653 ASN E 834 ASN F 78 GLN F 96 GLN F 389 ASN F 450 ASN F 535 ASN F 550 ASN F 635 HIS F 676 GLN F 702 GLN F 743 GLN G 45 GLN G 184 GLN G 194 ASN G 218 ASN G 228 GLN G 276 GLN G 588 HIS G 635 HIS G 653 ASN G 834 ASN H 47 GLN H 65 GLN H 96 GLN H 228 GLN H 276 GLN H 378 HIS H 495 HIS H 535 ASN H 539 HIS H 550 ASN H 635 HIS ** H 656 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 659 ASN H 676 GLN H 702 GLN H 743 GLN H 829 ASN I 194 ASN I 218 ASN I 228 GLN I 230 GLN ** I 352 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 389 ASN I 531 ASN I 535 ASN I 588 HIS I 635 HIS I 653 ASN I 829 ASN I 834 ASN J 47 GLN J 276 GLN J 389 ASN ** J 417 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 433 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 437 ASN J 495 HIS J 535 ASN J 539 HIS J 550 ASN J 562 GLN J 635 HIS J 702 GLN J 743 GLN J 805 ASN J 829 ASN K 37 GLN K 92 HIS K 218 ASN K 288 ASN K 378 HIS K 389 ASN K 539 HIS K 635 HIS K 653 ASN K 659 ASN K 723 GLN K 834 ASN K 888 GLN Total number of N/Q/H flips: 135 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8841 moved from start: 0.1890 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 83092 Z= 0.252 Angle : 0.620 13.632 112767 Z= 0.319 Chirality : 0.044 0.224 12608 Planarity : 0.005 0.064 14610 Dihedral : 5.149 58.926 11291 Min Nonbonded Distance : 2.134 Molprobity Statistics. All-atom Clashscore : 8.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.07 % Favored : 94.93 % Rotamer: Outliers : 2.49 % Allowed : 15.57 % Favored : 81.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.87 (0.07), residues: 10024 helix: -2.76 (0.06), residues: 4161 sheet: -2.23 (0.14), residues: 1167 loop : -2.37 (0.08), residues: 4696 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP I 265 HIS 0.004 0.001 HIS K 523 PHE 0.020 0.001 PHE B 59 TYR 0.026 0.001 TYR J 408 ARG 0.008 0.001 ARG K 862 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20048 Ramachandran restraints generated. 10024 Oldfield, 0 Emsley, 10024 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20048 Ramachandran restraints generated. 10024 Oldfield, 0 Emsley, 10024 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1744 residues out of total 8884 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 221 poor density : 1523 time to evaluate : 7.269 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: A 137 ASN cc_start: 0.9197 (t0) cc_final: 0.8763 (p0) REVERT: A 207 MET cc_start: 0.9009 (ttm) cc_final: 0.8498 (tmm) REVERT: A 271 MET cc_start: 0.9498 (mmt) cc_final: 0.9271 (tpp) REVERT: A 277 ASP cc_start: 0.8573 (m-30) cc_final: 0.7783 (m-30) REVERT: A 322 MET cc_start: 0.8674 (ttm) cc_final: 0.8308 (ttm) REVERT: A 360 TYR cc_start: 0.7743 (OUTLIER) cc_final: 0.6002 (p90) REVERT: A 426 GLU cc_start: 0.7830 (mm-30) cc_final: 0.7502 (mm-30) REVERT: A 427 ARG cc_start: 0.9167 (mmm160) cc_final: 0.8447 (tpp-160) REVERT: A 429 GLU cc_start: 0.9067 (mm-30) cc_final: 0.8539 (mm-30) REVERT: A 741 LEU cc_start: 0.9220 (mt) cc_final: 0.8792 (mt) REVERT: A 745 GLU cc_start: 0.8214 (mm-30) cc_final: 0.7877 (mm-30) REVERT: A 749 GLU cc_start: 0.8651 (tm-30) cc_final: 0.8352 (tp30) REVERT: A 834 GLU cc_start: 0.8301 (pt0) cc_final: 0.7928 (pt0) REVERT: A 853 MET cc_start: 0.8922 (mmm) cc_final: 0.8177 (mmm) REVERT: A 882 MET cc_start: 0.8332 (mmp) cc_final: 0.7543 (mmp) REVERT: A 884 ARG cc_start: 0.7108 (pmt170) cc_final: 0.6897 (pmt170) REVERT: A 916 LEU cc_start: 0.9459 (tp) cc_final: 0.9243 (tp) REVERT: A 990 MET cc_start: 0.8648 (tmm) cc_final: 0.7529 (tmm) REVERT: A 1020 ARG cc_start: 0.7501 (tpp-160) cc_final: 0.6819 (tpp-160) REVERT: A 1061 MET cc_start: 0.8924 (tmm) cc_final: 0.8695 (tmm) REVERT: A 1095 ASP cc_start: 0.9140 (OUTLIER) cc_final: 0.8563 (p0) REVERT: A 1179 GLU cc_start: 0.9271 (tm-30) cc_final: 0.9046 (tm-30) REVERT: A 1213 ASP cc_start: 0.8544 (t70) cc_final: 0.8299 (t70) REVERT: A 1264 LYS cc_start: 0.9142 (mtmt) cc_final: 0.8886 (tptt) REVERT: B 70 ASP cc_start: 0.7968 (t0) cc_final: 0.7681 (t0) REVERT: B 98 ARG cc_start: 0.8485 (mtt-85) cc_final: 0.7868 (mtp-110) REVERT: B 152 ASP cc_start: 0.7394 (p0) cc_final: 0.6983 (p0) REVERT: B 335 GLN cc_start: 0.7347 (tm-30) cc_final: 0.7109 (tm-30) REVERT: B 371 MET cc_start: 0.8782 (mtt) cc_final: 0.8538 (mtt) REVERT: B 701 ASP cc_start: 0.8501 (p0) cc_final: 0.8251 (p0) REVERT: B 712 GLU cc_start: 0.8550 (mt-10) cc_final: 0.8165 (mt-10) REVERT: B 835 THR cc_start: 0.9296 (OUTLIER) cc_final: 0.8943 (p) REVERT: B 837 ASP cc_start: 0.6260 (OUTLIER) cc_final: 0.5383 (t0) REVERT: B 856 ARG cc_start: 0.8680 (mtp180) cc_final: 0.7851 (mpt180) REVERT: C 51 MET cc_start: 0.7160 (tmm) cc_final: 0.6875 (tmm) REVERT: C 182 MET cc_start: 0.9120 (mtm) cc_final: 0.8687 (mtm) REVERT: C 267 LEU cc_start: 0.9354 (tp) cc_final: 0.9126 (tp) REVERT: C 280 ASP cc_start: 0.8443 (m-30) cc_final: 0.8214 (m-30) REVERT: C 371 MET cc_start: 0.8778 (mtm) cc_final: 0.8488 (mtm) REVERT: C 600 GLU cc_start: 0.8490 (mt-10) cc_final: 0.7736 (pt0) REVERT: C 695 GLU cc_start: 0.8627 (mm-30) cc_final: 0.8244 (mm-30) REVERT: C 701 ASP cc_start: 0.8852 (p0) cc_final: 0.8636 (p0) REVERT: C 766 MET cc_start: 0.9505 (mmt) cc_final: 0.9275 (mmm) REVERT: C 831 GLU cc_start: 0.8641 (mp0) cc_final: 0.8401 (mp0) REVERT: C 848 MET cc_start: 0.9264 (mmm) cc_final: 0.8971 (mmm) REVERT: D 37 GLN cc_start: 0.9225 (mm110) cc_final: 0.8777 (mm-40) REVERT: D 187 LEU cc_start: 0.9601 (tp) cc_final: 0.9382 (tt) REVERT: D 211 GLU cc_start: 0.8213 (tp30) cc_final: 0.7822 (tp30) REVERT: D 500 MET cc_start: 0.9206 (tpp) cc_final: 0.8861 (tpp) REVERT: D 503 MET cc_start: 0.9053 (ttp) cc_final: 0.8804 (tmm) REVERT: D 594 GLU cc_start: 0.8148 (pm20) cc_final: 0.7932 (pm20) REVERT: D 666 MET cc_start: 0.7826 (tmm) cc_final: 0.7559 (tmm) REVERT: D 696 ASP cc_start: 0.8635 (m-30) cc_final: 0.8421 (m-30) REVERT: D 698 MET cc_start: 0.9282 (mmm) cc_final: 0.9070 (tmm) REVERT: D 740 ARG cc_start: 0.8693 (mtp85) cc_final: 0.8284 (tpp80) REVERT: D 856 ARG cc_start: 0.8488 (ttp-170) cc_final: 0.7551 (mpt180) REVERT: D 859 GLU cc_start: 0.8297 (mt-10) cc_final: 0.7822 (mt-10) REVERT: E 109 GLU cc_start: 0.8758 (tm-30) cc_final: 0.8350 (tm-30) REVERT: E 111 MET cc_start: 0.9112 (tpp) cc_final: 0.8783 (tpp) REVERT: E 175 LEU cc_start: 0.8679 (mm) cc_final: 0.8327 (mm) REVERT: E 229 LEU cc_start: 0.9479 (OUTLIER) cc_final: 0.9141 (tp) REVERT: E 449 TYR cc_start: 0.8710 (m-80) cc_final: 0.8480 (m-80) REVERT: E 519 MET cc_start: 0.8915 (mmm) cc_final: 0.8519 (tpp) REVERT: E 643 ASP cc_start: 0.8374 (t70) cc_final: 0.7876 (t0) REVERT: E 720 ARG cc_start: 0.8825 (ttp-110) cc_final: 0.8088 (ttp-110) REVERT: E 731 MET cc_start: 0.9428 (OUTLIER) cc_final: 0.8405 (tpt) REVERT: F 184 GLN cc_start: 0.9285 (tp40) cc_final: 0.8740 (tm-30) REVERT: F 231 GLU cc_start: 0.8450 (tp30) cc_final: 0.8213 (tp30) REVERT: F 291 MET cc_start: 0.8554 (tpp) cc_final: 0.8183 (mmm) REVERT: F 365 MET cc_start: 0.7850 (ptm) cc_final: 0.7619 (ptt) REVERT: F 481 GLU cc_start: 0.7884 (mp0) cc_final: 0.7671 (mp0) REVERT: F 585 GLU cc_start: 0.7998 (mm-30) cc_final: 0.7785 (mm-30) REVERT: F 638 LYS cc_start: 0.8979 (tppt) cc_final: 0.8774 (tppt) REVERT: F 732 LEU cc_start: 0.9547 (mt) cc_final: 0.8938 (mp) REVERT: F 733 GLU cc_start: 0.8705 (mp0) cc_final: 0.8087 (tm-30) REVERT: F 755 MET cc_start: 0.8844 (mmm) cc_final: 0.8513 (mmp) REVERT: F 786 TYR cc_start: 0.8660 (m-80) cc_final: 0.7423 (m-10) REVERT: G 95 MET cc_start: 0.8676 (mtp) cc_final: 0.8360 (ttm) REVERT: G 111 MET cc_start: 0.9435 (tpp) cc_final: 0.9074 (tpp) REVERT: G 169 LYS cc_start: 0.9523 (mptt) cc_final: 0.9171 (mmtm) REVERT: G 458 GLU cc_start: 0.7714 (pt0) cc_final: 0.7380 (pt0) REVERT: G 461 GLU cc_start: 0.5754 (mm-30) cc_final: 0.4598 (mm-30) REVERT: G 484 ASN cc_start: 0.8827 (t0) cc_final: 0.8601 (t0) REVERT: G 499 GLU cc_start: 0.8616 (mm-30) cc_final: 0.7893 (mm-30) REVERT: G 503 MET cc_start: 0.8609 (ttp) cc_final: 0.8308 (ttt) REVERT: G 524 MET cc_start: 0.8876 (mtp) cc_final: 0.8672 (mtm) REVERT: G 643 ASP cc_start: 0.7465 (t70) cc_final: 0.7162 (t70) REVERT: G 770 ASP cc_start: 0.8632 (m-30) cc_final: 0.8203 (m-30) REVERT: G 786 TYR cc_start: 0.7989 (m-80) cc_final: 0.7620 (m-10) REVERT: G 882 ARG cc_start: 0.8624 (mtm180) cc_final: 0.8052 (ptm-80) REVERT: G 884 MET cc_start: 0.8613 (mtp) cc_final: 0.8266 (mtp) REVERT: H 45 GLN cc_start: 0.8507 (tm-30) cc_final: 0.7909 (tm-30) REVERT: H 99 ASP cc_start: 0.7973 (t0) cc_final: 0.6658 (t70) REVERT: H 100 ARG cc_start: 0.8562 (OUTLIER) cc_final: 0.8084 (mtp85) REVERT: H 685 GLU cc_start: 0.7851 (tp30) cc_final: 0.7363 (tp30) REVERT: H 723 GLN cc_start: 0.8850 (tp40) cc_final: 0.8485 (tp40) REVERT: H 764 ARG cc_start: 0.8662 (ttp80) cc_final: 0.8088 (tmm-80) REVERT: H 769 ASP cc_start: 0.8844 (t0) cc_final: 0.8505 (t70) REVERT: H 786 TYR cc_start: 0.9047 (m-80) cc_final: 0.8226 (m-10) REVERT: I 51 MET cc_start: 0.8463 (tmm) cc_final: 0.8231 (tmm) REVERT: I 193 GLU cc_start: 0.6189 (tt0) cc_final: 0.5793 (tt0) REVERT: I 259 ARG cc_start: 0.8731 (tpp80) cc_final: 0.8136 (tpp80) REVERT: I 478 ASP cc_start: 0.7554 (t70) cc_final: 0.7255 (t70) REVERT: I 519 MET cc_start: 0.8848 (mmm) cc_final: 0.8565 (tpp) REVERT: I 547 ASP cc_start: 0.8004 (p0) cc_final: 0.7794 (p0) REVERT: I 592 MET cc_start: 0.7436 (ptp) cc_final: 0.7234 (ptm) REVERT: I 628 LEU cc_start: 0.9393 (mm) cc_final: 0.9138 (mt) REVERT: I 686 GLU cc_start: 0.8576 (mm-30) cc_final: 0.8239 (mp0) REVERT: I 697 LEU cc_start: 0.9487 (mt) cc_final: 0.9177 (mp) REVERT: I 699 LEU cc_start: 0.9715 (OUTLIER) cc_final: 0.9469 (pp) REVERT: I 720 ARG cc_start: 0.8611 (ttp80) cc_final: 0.8404 (ttp80) REVERT: I 774 PHE cc_start: 0.9395 (m-80) cc_final: 0.9055 (m-80) REVERT: J 55 ARG cc_start: 0.7982 (ttm110) cc_final: 0.7770 (ttm110) REVERT: J 67 ILE cc_start: 0.9550 (tp) cc_final: 0.9243 (tp) REVERT: J 70 ASP cc_start: 0.8601 (t70) cc_final: 0.7946 (t0) REVERT: J 291 MET cc_start: 0.8420 (tpp) cc_final: 0.8129 (mmm) REVERT: J 698 MET cc_start: 0.9153 (mmm) cc_final: 0.8484 (mmm) REVERT: J 733 GLU cc_start: 0.8615 (mm-30) cc_final: 0.8385 (tm-30) REVERT: J 784 LYS cc_start: 0.8766 (mttm) cc_final: 0.8532 (mtpp) REVERT: J 848 MET cc_start: 0.8713 (mmm) cc_final: 0.8342 (mmt) REVERT: K 116 ASP cc_start: 0.8459 (t70) cc_final: 0.8224 (t0) REVERT: K 259 ARG cc_start: 0.8335 (ttt-90) cc_final: 0.7976 (ttp80) REVERT: K 265 TRP cc_start: 0.9182 (m-10) cc_final: 0.8751 (m-10) REVERT: K 447 THR cc_start: 0.9134 (OUTLIER) cc_final: 0.8931 (m) REVERT: K 500 MET cc_start: 0.9132 (tpp) cc_final: 0.8905 (tpp) REVERT: K 536 GLU cc_start: 0.7823 (mt-10) cc_final: 0.7448 (mt-10) REVERT: K 643 ASP cc_start: 0.8419 (t70) cc_final: 0.7993 (t70) REVERT: K 786 TYR cc_start: 0.8808 (m-80) cc_final: 0.8242 (m-80) REVERT: K 793 ASP cc_start: 0.9048 (p0) cc_final: 0.8812 (p0) REVERT: K 881 MET cc_start: 0.9302 (mmm) cc_final: 0.8950 (mmm) REVERT: K 892 MET cc_start: 0.8205 (ttp) cc_final: 0.7930 (ttp) outliers start: 221 outliers final: 123 residues processed: 1653 average time/residue: 0.7966 time to fit residues: 2267.1226 Evaluate side-chains 1451 residues out of total 8884 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 132 poor density : 1319 time to evaluate : 7.121 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 149 VAL Chi-restraints excluded: chain A residue 213 ILE Chi-restraints excluded: chain A residue 360 TYR Chi-restraints excluded: chain A residue 386 TRP Chi-restraints excluded: chain A residue 387 VAL Chi-restraints excluded: chain A residue 501 ASN Chi-restraints excluded: chain A residue 534 LEU Chi-restraints excluded: chain A residue 540 LEU Chi-restraints excluded: chain A residue 550 ILE Chi-restraints excluded: chain A residue 558 ILE Chi-restraints excluded: chain A residue 728 LEU Chi-restraints excluded: chain A residue 738 ILE Chi-restraints excluded: chain A residue 762 VAL Chi-restraints excluded: chain A residue 810 VAL Chi-restraints excluded: chain A residue 871 MET Chi-restraints excluded: chain A residue 918 VAL Chi-restraints excluded: chain A residue 1034 SER Chi-restraints excluded: chain A residue 1095 ASP Chi-restraints excluded: chain A residue 1209 VAL Chi-restraints excluded: chain A residue 1258 VAL Chi-restraints excluded: chain B residue 33 VAL Chi-restraints excluded: chain B residue 40 MET Chi-restraints excluded: chain B residue 61 VAL Chi-restraints excluded: chain B residue 187 LEU Chi-restraints excluded: chain B residue 224 ILE Chi-restraints excluded: chain B residue 271 LEU Chi-restraints excluded: chain B residue 318 ILE Chi-restraints excluded: chain B residue 355 LEU Chi-restraints excluded: chain B residue 359 ILE Chi-restraints excluded: chain B residue 407 LEU Chi-restraints excluded: chain B residue 455 ILE Chi-restraints excluded: chain B residue 709 MET Chi-restraints excluded: chain B residue 777 VAL Chi-restraints excluded: chain B residue 792 ASP Chi-restraints excluded: chain B residue 835 THR Chi-restraints excluded: chain B residue 837 ASP Chi-restraints excluded: chain B residue 875 VAL Chi-restraints excluded: chain C residue 95 MET Chi-restraints excluded: chain C residue 117 VAL Chi-restraints excluded: chain C residue 121 ASP Chi-restraints excluded: chain C residue 166 VAL Chi-restraints excluded: chain C residue 171 VAL Chi-restraints excluded: chain C residue 271 LEU Chi-restraints excluded: chain C residue 326 ILE Chi-restraints excluded: chain C residue 379 LEU Chi-restraints excluded: chain C residue 388 THR Chi-restraints excluded: chain C residue 390 LEU Chi-restraints excluded: chain C residue 406 LEU Chi-restraints excluded: chain C residue 466 VAL Chi-restraints excluded: chain C residue 477 ILE Chi-restraints excluded: chain C residue 492 MET Chi-restraints excluded: chain C residue 510 ASP Chi-restraints excluded: chain C residue 661 ILE Chi-restraints excluded: chain C residue 890 LEU Chi-restraints excluded: chain D residue 119 THR Chi-restraints excluded: chain D residue 121 ASP Chi-restraints excluded: chain D residue 156 MET Chi-restraints excluded: chain D residue 204 VAL Chi-restraints excluded: chain D residue 271 LEU Chi-restraints excluded: chain D residue 355 LEU Chi-restraints excluded: chain D residue 455 ILE Chi-restraints excluded: chain D residue 672 LEU Chi-restraints excluded: chain E residue 21 ASP Chi-restraints excluded: chain E residue 229 LEU Chi-restraints excluded: chain E residue 271 LEU Chi-restraints excluded: chain E residue 315 THR Chi-restraints excluded: chain E residue 320 THR Chi-restraints excluded: chain E residue 359 ILE Chi-restraints excluded: chain E residue 415 GLN Chi-restraints excluded: chain E residue 731 MET Chi-restraints excluded: chain E residue 755 MET Chi-restraints excluded: chain E residue 892 MET Chi-restraints excluded: chain F residue 94 VAL Chi-restraints excluded: chain F residue 271 LEU Chi-restraints excluded: chain F residue 331 THR Chi-restraints excluded: chain F residue 391 THR Chi-restraints excluded: chain F residue 407 LEU Chi-restraints excluded: chain F residue 408 TYR Chi-restraints excluded: chain F residue 412 THR Chi-restraints excluded: chain F residue 487 THR Chi-restraints excluded: chain F residue 567 VAL Chi-restraints excluded: chain G residue 21 ASP Chi-restraints excluded: chain G residue 116 ASP Chi-restraints excluded: chain G residue 271 LEU Chi-restraints excluded: chain G residue 273 VAL Chi-restraints excluded: chain G residue 278 VAL Chi-restraints excluded: chain G residue 313 THR Chi-restraints excluded: chain G residue 321 THR Chi-restraints excluded: chain G residue 501 LEU Chi-restraints excluded: chain G residue 546 ASP Chi-restraints excluded: chain G residue 619 LEU Chi-restraints excluded: chain G residue 742 VAL Chi-restraints excluded: chain H residue 61 VAL Chi-restraints excluded: chain H residue 72 LYS Chi-restraints excluded: chain H residue 100 ARG Chi-restraints excluded: chain H residue 271 LEU Chi-restraints excluded: chain H residue 391 THR Chi-restraints excluded: chain H residue 483 ILE Chi-restraints excluded: chain H residue 555 ASP Chi-restraints excluded: chain H residue 557 ILE Chi-restraints excluded: chain H residue 592 MET Chi-restraints excluded: chain H residue 710 LEU Chi-restraints excluded: chain I residue 21 ASP Chi-restraints excluded: chain I residue 94 VAL Chi-restraints excluded: chain I residue 150 THR Chi-restraints excluded: chain I residue 242 LEU Chi-restraints excluded: chain I residue 271 LEU Chi-restraints excluded: chain I residue 313 THR Chi-restraints excluded: chain I residue 321 THR Chi-restraints excluded: chain I residue 416 VAL Chi-restraints excluded: chain I residue 563 ASN Chi-restraints excluded: chain I residue 699 LEU Chi-restraints excluded: chain J residue 116 ASP Chi-restraints excluded: chain J residue 204 VAL Chi-restraints excluded: chain J residue 271 LEU Chi-restraints excluded: chain J residue 375 VAL Chi-restraints excluded: chain J residue 412 THR Chi-restraints excluded: chain J residue 414 VAL Chi-restraints excluded: chain J residue 487 THR Chi-restraints excluded: chain J residue 595 VAL Chi-restraints excluded: chain J residue 617 LEU Chi-restraints excluded: chain J residue 777 VAL Chi-restraints excluded: chain K residue 137 ILE Chi-restraints excluded: chain K residue 248 ILE Chi-restraints excluded: chain K residue 271 LEU Chi-restraints excluded: chain K residue 280 ASP Chi-restraints excluded: chain K residue 328 THR Chi-restraints excluded: chain K residue 447 THR Chi-restraints excluded: chain K residue 553 LEU Chi-restraints excluded: chain K residue 563 ASN Chi-restraints excluded: chain K residue 666 MET Chi-restraints excluded: chain K residue 768 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1001 random chunks: chunk 505 optimal weight: 9.9990 chunk 282 optimal weight: 6.9990 chunk 756 optimal weight: 40.0000 chunk 618 optimal weight: 10.0000 chunk 250 optimal weight: 3.9990 chunk 910 optimal weight: 7.9990 chunk 983 optimal weight: 20.0000 chunk 811 optimal weight: 0.5980 chunk 903 optimal weight: 20.0000 chunk 310 optimal weight: 9.9990 chunk 730 optimal weight: 7.9990 overall best weight: 5.5188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 602 HIS A1097 ASN ** A1146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1168 ASN ** B 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 834 ASN D 659 ASN D 723 GLN ** D 796 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 417 ASN E 433 GLN E 532 GLN ** E 535 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 179 HIS I 288 ASN ** I 352 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 539 HIS I 659 ASN J 96 GLN ** J 417 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 433 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 656 HIS K 230 GLN K 692 ASN Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8860 moved from start: 0.2241 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.064 83092 Z= 0.269 Angle : 0.589 13.589 112767 Z= 0.298 Chirality : 0.044 0.243 12608 Planarity : 0.004 0.053 14610 Dihedral : 4.769 58.377 11278 Min Nonbonded Distance : 2.129 Molprobity Statistics. All-atom Clashscore : 8.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.39 % Favored : 94.61 % Rotamer: Outliers : 3.26 % Allowed : 17.26 % Favored : 79.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.85 (0.08), residues: 10024 helix: -1.58 (0.07), residues: 4202 sheet: -1.92 (0.14), residues: 1224 loop : -2.07 (0.09), residues: 4598 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP A 651 HIS 0.006 0.001 HIS D 146 PHE 0.028 0.001 PHE B 59 TYR 0.022 0.001 TYR H 825 ARG 0.009 0.000 ARG I 664 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20048 Ramachandran restraints generated. 10024 Oldfield, 0 Emsley, 10024 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20048 Ramachandran restraints generated. 10024 Oldfield, 0 Emsley, 10024 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1693 residues out of total 8884 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 290 poor density : 1403 time to evaluate : 7.209 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: A 137 ASN cc_start: 0.9184 (t0) cc_final: 0.8775 (p0) REVERT: A 171 MET cc_start: 0.8894 (mtp) cc_final: 0.8567 (mtp) REVERT: A 322 MET cc_start: 0.8660 (ttm) cc_final: 0.8269 (ttm) REVERT: A 360 TYR cc_start: 0.7826 (OUTLIER) cc_final: 0.5915 (p90) REVERT: A 741 LEU cc_start: 0.9287 (mt) cc_final: 0.8899 (mt) REVERT: A 745 GLU cc_start: 0.8350 (mm-30) cc_final: 0.8120 (mm-30) REVERT: A 749 GLU cc_start: 0.8731 (tm-30) cc_final: 0.8386 (tp30) REVERT: A 761 TYR cc_start: 0.8152 (m-80) cc_final: 0.7422 (m-80) REVERT: A 778 LYS cc_start: 0.9105 (mmmt) cc_final: 0.8903 (tppt) REVERT: A 804 MET cc_start: 0.8404 (mtp) cc_final: 0.8116 (mtt) REVERT: A 834 GLU cc_start: 0.8306 (pt0) cc_final: 0.7967 (pt0) REVERT: A 853 MET cc_start: 0.8921 (mmm) cc_final: 0.7991 (mmm) REVERT: A 882 MET cc_start: 0.8280 (mmp) cc_final: 0.7523 (mmp) REVERT: A 884 ARG cc_start: 0.7140 (pmt170) cc_final: 0.6606 (pmt170) REVERT: A 916 LEU cc_start: 0.9446 (tp) cc_final: 0.9027 (tt) REVERT: A 943 ASP cc_start: 0.8779 (m-30) cc_final: 0.7194 (m-30) REVERT: A 990 MET cc_start: 0.8707 (tmm) cc_final: 0.7693 (tmm) REVERT: A 1020 ARG cc_start: 0.7627 (tpp-160) cc_final: 0.7013 (tpp-160) REVERT: A 1061 MET cc_start: 0.8889 (tmm) cc_final: 0.8677 (tmm) REVERT: A 1095 ASP cc_start: 0.9171 (OUTLIER) cc_final: 0.8565 (p0) REVERT: A 1167 MET cc_start: 0.9075 (mmt) cc_final: 0.8789 (mmm) REVERT: A 1213 ASP cc_start: 0.8623 (t70) cc_final: 0.8369 (t70) REVERT: A 1236 TYR cc_start: 0.9216 (t80) cc_final: 0.8117 (t80) REVERT: A 1254 MET cc_start: 0.9036 (ptt) cc_final: 0.8741 (ptt) REVERT: A 1264 LYS cc_start: 0.9110 (mtmt) cc_final: 0.8906 (tptt) REVERT: B 70 ASP cc_start: 0.8129 (t0) cc_final: 0.7902 (t0) REVERT: B 98 ARG cc_start: 0.8505 (mtt-85) cc_final: 0.7906 (mtp-110) REVERT: B 152 ASP cc_start: 0.7641 (p0) cc_final: 0.7401 (p0) REVERT: B 335 GLN cc_start: 0.7234 (tm-30) cc_final: 0.6917 (tm-30) REVERT: B 701 ASP cc_start: 0.8476 (p0) cc_final: 0.8235 (p0) REVERT: B 712 GLU cc_start: 0.8558 (mt-10) cc_final: 0.8190 (mt-10) REVERT: B 764 ARG cc_start: 0.8376 (tpm170) cc_final: 0.7897 (tpm170) REVERT: B 835 THR cc_start: 0.9303 (OUTLIER) cc_final: 0.8908 (p) REVERT: B 856 ARG cc_start: 0.8621 (mtp180) cc_final: 0.7865 (mpt180) REVERT: C 51 MET cc_start: 0.7522 (tmm) cc_final: 0.7208 (tmm) REVERT: C 371 MET cc_start: 0.8898 (mtm) cc_final: 0.8662 (mtm) REVERT: C 481 GLU cc_start: 0.7319 (mt-10) cc_final: 0.6909 (mt-10) REVERT: C 600 GLU cc_start: 0.8584 (mt-10) cc_final: 0.7864 (pt0) REVERT: C 701 ASP cc_start: 0.8865 (p0) cc_final: 0.8635 (p0) REVERT: C 831 GLU cc_start: 0.8684 (mp0) cc_final: 0.8398 (mp0) REVERT: C 848 MET cc_start: 0.9247 (mmm) cc_final: 0.8928 (mmm) REVERT: D 36 LEU cc_start: 0.9538 (OUTLIER) cc_final: 0.8676 (mm) REVERT: D 37 GLN cc_start: 0.9274 (mm110) cc_final: 0.8772 (mm-40) REVERT: D 160 GLU cc_start: 0.8559 (tp30) cc_final: 0.8123 (tp30) REVERT: D 180 ARG cc_start: 0.8849 (ttp-110) cc_final: 0.8563 (ttp-110) REVERT: D 211 GLU cc_start: 0.8169 (tp30) cc_final: 0.7728 (tp30) REVERT: D 500 MET cc_start: 0.9268 (tpp) cc_final: 0.8850 (tpp) REVERT: D 527 PHE cc_start: 0.8804 (OUTLIER) cc_final: 0.8458 (m-10) REVERT: D 594 GLU cc_start: 0.8217 (pm20) cc_final: 0.7923 (pm20) REVERT: D 666 MET cc_start: 0.7942 (tmm) cc_final: 0.7624 (tmm) REVERT: D 740 ARG cc_start: 0.8675 (mtp85) cc_final: 0.8276 (tpp80) REVERT: D 856 ARG cc_start: 0.7784 (ttp-170) cc_final: 0.7087 (mpt180) REVERT: D 859 GLU cc_start: 0.8394 (mt-10) cc_final: 0.7814 (mt-10) REVERT: E 26 ASP cc_start: 0.7780 (m-30) cc_final: 0.7570 (m-30) REVERT: E 109 GLU cc_start: 0.8790 (tm-30) cc_final: 0.8389 (tm-30) REVERT: E 111 MET cc_start: 0.9149 (tpp) cc_final: 0.8935 (tpp) REVERT: E 229 LEU cc_start: 0.9466 (OUTLIER) cc_final: 0.9151 (tp) REVERT: E 519 MET cc_start: 0.9082 (mmm) cc_final: 0.8664 (tpp) REVERT: E 603 TYR cc_start: 0.9364 (t80) cc_final: 0.9068 (t80) REVERT: E 643 ASP cc_start: 0.8372 (t70) cc_final: 0.7890 (t0) REVERT: E 720 ARG cc_start: 0.8782 (ttp-110) cc_final: 0.8072 (ttp-110) REVERT: E 731 MET cc_start: 0.9427 (OUTLIER) cc_final: 0.8561 (tpt) REVERT: E 881 MET cc_start: 0.8907 (mmm) cc_final: 0.8654 (mmm) REVERT: F 180 ARG cc_start: 0.8188 (ttm110) cc_final: 0.7915 (ttm110) REVERT: F 184 GLN cc_start: 0.9287 (tp40) cc_final: 0.8712 (tm-30) REVERT: F 291 MET cc_start: 0.8682 (tpp) cc_final: 0.8305 (mmm) REVERT: F 365 MET cc_start: 0.7945 (ptm) cc_final: 0.7684 (ptt) REVERT: F 481 GLU cc_start: 0.7919 (mp0) cc_final: 0.7710 (mp0) REVERT: F 638 LYS cc_start: 0.8973 (tppt) cc_final: 0.8745 (tptt) REVERT: F 732 LEU cc_start: 0.9496 (mt) cc_final: 0.9010 (mp) REVERT: F 733 GLU cc_start: 0.8660 (mp0) cc_final: 0.8089 (tm-30) REVERT: F 755 MET cc_start: 0.8854 (mmm) cc_final: 0.8628 (mmm) REVERT: F 786 TYR cc_start: 0.8591 (m-80) cc_final: 0.7431 (m-10) REVERT: G 36 LEU cc_start: 0.9509 (mt) cc_final: 0.9306 (tp) REVERT: G 95 MET cc_start: 0.8661 (mtp) cc_final: 0.8196 (ttm) REVERT: G 169 LYS cc_start: 0.9519 (mptt) cc_final: 0.9171 (mmtm) REVERT: G 204 VAL cc_start: 0.9616 (t) cc_final: 0.9410 (t) REVERT: G 461 GLU cc_start: 0.5338 (mm-30) cc_final: 0.4417 (mm-30) REVERT: G 484 ASN cc_start: 0.8764 (t0) cc_final: 0.8511 (t0) REVERT: G 764 ARG cc_start: 0.8788 (tpt-90) cc_final: 0.8471 (tpt-90) REVERT: G 769 ASP cc_start: 0.8566 (t0) cc_final: 0.8336 (t0) REVERT: G 770 ASP cc_start: 0.8676 (m-30) cc_final: 0.8220 (m-30) REVERT: G 786 TYR cc_start: 0.8023 (m-80) cc_final: 0.7750 (m-10) REVERT: G 882 ARG cc_start: 0.8655 (mtm180) cc_final: 0.8030 (ptm-80) REVERT: G 884 MET cc_start: 0.8581 (mtp) cc_final: 0.8315 (mtm) REVERT: H 45 GLN cc_start: 0.8490 (tm-30) cc_final: 0.7901 (tm-30) REVERT: H 100 ARG cc_start: 0.8608 (OUTLIER) cc_final: 0.8192 (mtp85) REVERT: H 121 ASP cc_start: 0.9057 (OUTLIER) cc_final: 0.8477 (p0) REVERT: H 337 LEU cc_start: 0.9426 (OUTLIER) cc_final: 0.9102 (tt) REVERT: H 371 MET cc_start: 0.8968 (mtt) cc_final: 0.8672 (mtm) REVERT: H 685 GLU cc_start: 0.7871 (tp30) cc_final: 0.7371 (tp30) REVERT: H 699 LEU cc_start: 0.9378 (OUTLIER) cc_final: 0.8878 (pp) REVERT: H 723 GLN cc_start: 0.8910 (tp40) cc_final: 0.8670 (tp40) REVERT: H 731 MET cc_start: 0.9158 (tpp) cc_final: 0.8946 (ttt) REVERT: H 764 ARG cc_start: 0.8738 (ttp80) cc_final: 0.8360 (ttp80) REVERT: H 769 ASP cc_start: 0.8905 (t0) cc_final: 0.8571 (t70) REVERT: H 786 TYR cc_start: 0.9025 (m-80) cc_final: 0.8169 (m-10) REVERT: I 51 MET cc_start: 0.8483 (tmm) cc_final: 0.8278 (tmm) REVERT: I 193 GLU cc_start: 0.6393 (tt0) cc_final: 0.6010 (tt0) REVERT: I 259 ARG cc_start: 0.8657 (tpp80) cc_final: 0.8358 (tpp80) REVERT: I 478 ASP cc_start: 0.7826 (t70) cc_final: 0.7257 (t70) REVERT: I 519 MET cc_start: 0.8838 (mmm) cc_final: 0.8574 (tpp) REVERT: I 547 ASP cc_start: 0.8037 (p0) cc_final: 0.7779 (p0) REVERT: I 628 LEU cc_start: 0.9419 (mm) cc_final: 0.9116 (mt) REVERT: I 686 GLU cc_start: 0.8643 (mm-30) cc_final: 0.8258 (mp0) REVERT: I 697 LEU cc_start: 0.9419 (mt) cc_final: 0.9204 (mp) REVERT: I 774 PHE cc_start: 0.9402 (m-80) cc_final: 0.9019 (m-80) REVERT: I 892 MET cc_start: 0.8546 (tpp) cc_final: 0.8286 (ttt) REVERT: J 40 MET cc_start: 0.8887 (mpp) cc_final: 0.8637 (mpp) REVERT: J 67 ILE cc_start: 0.9591 (tp) cc_final: 0.9325 (tp) REVERT: J 70 ASP cc_start: 0.8717 (t70) cc_final: 0.8079 (t0) REVERT: J 182 MET cc_start: 0.8879 (ttm) cc_final: 0.8580 (ttt) REVERT: J 291 MET cc_start: 0.8554 (tpp) cc_final: 0.8291 (mmm) REVERT: J 698 MET cc_start: 0.9162 (mmm) cc_final: 0.8506 (mmm) REVERT: J 733 GLU cc_start: 0.8614 (mm-30) cc_final: 0.8397 (tm-30) REVERT: J 769 ASP cc_start: 0.8520 (t0) cc_final: 0.8248 (t0) REVERT: J 784 LYS cc_start: 0.8624 (mttm) cc_final: 0.8408 (mtpp) REVERT: J 848 MET cc_start: 0.8670 (mmm) cc_final: 0.8298 (mmt) REVERT: K 116 ASP cc_start: 0.8468 (t70) cc_final: 0.8243 (t0) REVERT: K 259 ARG cc_start: 0.8329 (ttt-90) cc_final: 0.7986 (ttp80) REVERT: K 265 TRP cc_start: 0.9215 (m-10) cc_final: 0.8777 (m-10) REVERT: K 379 LEU cc_start: 0.9317 (OUTLIER) cc_final: 0.8931 (pp) REVERT: K 461 GLU cc_start: 0.5596 (mm-30) cc_final: 0.5385 (mm-30) REVERT: K 500 MET cc_start: 0.9186 (tpp) cc_final: 0.8798 (tpp) REVERT: K 547 ASP cc_start: 0.8575 (p0) cc_final: 0.8317 (p0) REVERT: K 786 TYR cc_start: 0.8794 (m-80) cc_final: 0.8279 (m-80) REVERT: K 793 ASP cc_start: 0.8894 (p0) cc_final: 0.8643 (p0) REVERT: K 881 MET cc_start: 0.9304 (mmm) cc_final: 0.8908 (mmp) outliers start: 290 outliers final: 179 residues processed: 1584 average time/residue: 0.7380 time to fit residues: 2009.0260 Evaluate side-chains 1505 residues out of total 8884 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 191 poor density : 1314 time to evaluate : 7.024 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 108 LEU Chi-restraints excluded: chain A residue 149 VAL Chi-restraints excluded: chain A residue 201 THR Chi-restraints excluded: chain A residue 243 LEU Chi-restraints excluded: chain A residue 360 TYR Chi-restraints excluded: chain A residue 373 LEU Chi-restraints excluded: chain A residue 386 TRP Chi-restraints excluded: chain A residue 387 VAL Chi-restraints excluded: chain A residue 436 ASP Chi-restraints excluded: chain A residue 481 LEU Chi-restraints excluded: chain A residue 496 LEU Chi-restraints excluded: chain A residue 501 ASN Chi-restraints excluded: chain A residue 534 LEU Chi-restraints excluded: chain A residue 540 LEU Chi-restraints excluded: chain A residue 550 ILE Chi-restraints excluded: chain A residue 558 ILE Chi-restraints excluded: chain A residue 562 VAL Chi-restraints excluded: chain A residue 591 THR Chi-restraints excluded: chain A residue 728 LEU Chi-restraints excluded: chain A residue 738 ILE Chi-restraints excluded: chain A residue 762 VAL Chi-restraints excluded: chain A residue 871 MET Chi-restraints excluded: chain A residue 885 THR Chi-restraints excluded: chain A residue 886 ILE Chi-restraints excluded: chain A residue 903 ASP Chi-restraints excluded: chain A residue 918 VAL Chi-restraints excluded: chain A residue 1034 SER Chi-restraints excluded: chain A residue 1052 LEU Chi-restraints excluded: chain A residue 1095 ASP Chi-restraints excluded: chain A residue 1145 LEU Chi-restraints excluded: chain A residue 1157 VAL Chi-restraints excluded: chain A residue 1194 LEU Chi-restraints excluded: chain A residue 1209 VAL Chi-restraints excluded: chain A residue 1238 THR Chi-restraints excluded: chain A residue 1258 VAL Chi-restraints excluded: chain B residue 33 VAL Chi-restraints excluded: chain B residue 40 MET Chi-restraints excluded: chain B residue 61 VAL Chi-restraints excluded: chain B residue 94 VAL Chi-restraints excluded: chain B residue 187 LEU Chi-restraints excluded: chain B residue 224 ILE Chi-restraints excluded: chain B residue 271 LEU Chi-restraints excluded: chain B residue 293 ILE Chi-restraints excluded: chain B residue 328 THR Chi-restraints excluded: chain B residue 355 LEU Chi-restraints excluded: chain B residue 359 ILE Chi-restraints excluded: chain B residue 407 LEU Chi-restraints excluded: chain B residue 445 THR Chi-restraints excluded: chain B residue 655 SER Chi-restraints excluded: chain B residue 656 HIS Chi-restraints excluded: chain B residue 709 MET Chi-restraints excluded: chain B residue 777 VAL Chi-restraints excluded: chain B residue 792 ASP Chi-restraints excluded: chain B residue 835 THR Chi-restraints excluded: chain B residue 853 ILE Chi-restraints excluded: chain B residue 875 VAL Chi-restraints excluded: chain C residue 117 VAL Chi-restraints excluded: chain C residue 121 ASP Chi-restraints excluded: chain C residue 171 VAL Chi-restraints excluded: chain C residue 204 VAL Chi-restraints excluded: chain C residue 249 THR Chi-restraints excluded: chain C residue 326 ILE Chi-restraints excluded: chain C residue 378 HIS Chi-restraints excluded: chain C residue 388 THR Chi-restraints excluded: chain C residue 390 LEU Chi-restraints excluded: chain C residue 406 LEU Chi-restraints excluded: chain C residue 466 VAL Chi-restraints excluded: chain C residue 477 ILE Chi-restraints excluded: chain C residue 661 ILE Chi-restraints excluded: chain C residue 693 ASP Chi-restraints excluded: chain C residue 696 ASP Chi-restraints excluded: chain C residue 890 LEU Chi-restraints excluded: chain D residue 36 LEU Chi-restraints excluded: chain D residue 121 ASP Chi-restraints excluded: chain D residue 156 MET Chi-restraints excluded: chain D residue 204 VAL Chi-restraints excluded: chain D residue 271 LEU Chi-restraints excluded: chain D residue 355 LEU Chi-restraints excluded: chain D residue 375 VAL Chi-restraints excluded: chain D residue 391 THR Chi-restraints excluded: chain D residue 455 ILE Chi-restraints excluded: chain D residue 527 PHE Chi-restraints excluded: chain D residue 884 MET Chi-restraints excluded: chain E residue 21 ASP Chi-restraints excluded: chain E residue 56 GLU Chi-restraints excluded: chain E residue 95 MET Chi-restraints excluded: chain E residue 117 VAL Chi-restraints excluded: chain E residue 229 LEU Chi-restraints excluded: chain E residue 271 LEU Chi-restraints excluded: chain E residue 315 THR Chi-restraints excluded: chain E residue 354 ILE Chi-restraints excluded: chain E residue 359 ILE Chi-restraints excluded: chain E residue 406 LEU Chi-restraints excluded: chain E residue 415 GLN Chi-restraints excluded: chain E residue 492 MET Chi-restraints excluded: chain E residue 731 MET Chi-restraints excluded: chain E residue 892 MET Chi-restraints excluded: chain F residue 78 GLN Chi-restraints excluded: chain F residue 94 VAL Chi-restraints excluded: chain F residue 163 VAL Chi-restraints excluded: chain F residue 229 LEU Chi-restraints excluded: chain F residue 271 LEU Chi-restraints excluded: chain F residue 327 LEU Chi-restraints excluded: chain F residue 331 THR Chi-restraints excluded: chain F residue 407 LEU Chi-restraints excluded: chain F residue 408 TYR Chi-restraints excluded: chain F residue 412 THR Chi-restraints excluded: chain F residue 487 THR Chi-restraints excluded: chain F residue 699 LEU Chi-restraints excluded: chain F residue 814 THR Chi-restraints excluded: chain G residue 21 ASP Chi-restraints excluded: chain G residue 61 VAL Chi-restraints excluded: chain G residue 116 ASP Chi-restraints excluded: chain G residue 156 MET Chi-restraints excluded: chain G residue 240 GLU Chi-restraints excluded: chain G residue 264 ILE Chi-restraints excluded: chain G residue 271 LEU Chi-restraints excluded: chain G residue 273 VAL Chi-restraints excluded: chain G residue 278 VAL Chi-restraints excluded: chain G residue 313 THR Chi-restraints excluded: chain G residue 321 THR Chi-restraints excluded: chain G residue 390 LEU Chi-restraints excluded: chain G residue 501 LEU Chi-restraints excluded: chain G residue 546 ASP Chi-restraints excluded: chain G residue 619 LEU Chi-restraints excluded: chain G residue 742 VAL Chi-restraints excluded: chain H residue 61 VAL Chi-restraints excluded: chain H residue 70 ASP Chi-restraints excluded: chain H residue 72 LYS Chi-restraints excluded: chain H residue 100 ARG Chi-restraints excluded: chain H residue 121 ASP Chi-restraints excluded: chain H residue 271 LEU Chi-restraints excluded: chain H residue 328 THR Chi-restraints excluded: chain H residue 337 LEU Chi-restraints excluded: chain H residue 376 VAL Chi-restraints excluded: chain H residue 445 THR Chi-restraints excluded: chain H residue 483 ILE Chi-restraints excluded: chain H residue 493 THR Chi-restraints excluded: chain H residue 525 VAL Chi-restraints excluded: chain H residue 557 ILE Chi-restraints excluded: chain H residue 592 MET Chi-restraints excluded: chain H residue 629 ILE Chi-restraints excluded: chain H residue 699 LEU Chi-restraints excluded: chain I residue 15 THR Chi-restraints excluded: chain I residue 21 ASP Chi-restraints excluded: chain I residue 150 THR Chi-restraints excluded: chain I residue 236 ILE Chi-restraints excluded: chain I residue 249 THR Chi-restraints excluded: chain I residue 285 SER Chi-restraints excluded: chain I residue 313 THR Chi-restraints excluded: chain I residue 321 THR Chi-restraints excluded: chain I residue 343 ILE Chi-restraints excluded: chain I residue 388 THR Chi-restraints excluded: chain I residue 416 VAL Chi-restraints excluded: chain I residue 563 ASN Chi-restraints excluded: chain I residue 570 ASP Chi-restraints excluded: chain I residue 715 LEU Chi-restraints excluded: chain J residue 116 ASP Chi-restraints excluded: chain J residue 120 GLU Chi-restraints excluded: chain J residue 204 VAL Chi-restraints excluded: chain J residue 227 VAL Chi-restraints excluded: chain J residue 254 VAL Chi-restraints excluded: chain J residue 271 LEU Chi-restraints excluded: chain J residue 331 THR Chi-restraints excluded: chain J residue 355 LEU Chi-restraints excluded: chain J residue 411 ASN Chi-restraints excluded: chain J residue 412 THR Chi-restraints excluded: chain J residue 414 VAL Chi-restraints excluded: chain J residue 487 THR Chi-restraints excluded: chain J residue 537 ASP Chi-restraints excluded: chain J residue 617 LEU Chi-restraints excluded: chain J residue 656 HIS Chi-restraints excluded: chain J residue 662 ASN Chi-restraints excluded: chain J residue 777 VAL Chi-restraints excluded: chain K residue 14 THR Chi-restraints excluded: chain K residue 94 VAL Chi-restraints excluded: chain K residue 137 ILE Chi-restraints excluded: chain K residue 247 ARG Chi-restraints excluded: chain K residue 271 LEU Chi-restraints excluded: chain K residue 312 ILE Chi-restraints excluded: chain K residue 313 THR Chi-restraints excluded: chain K residue 321 THR Chi-restraints excluded: chain K residue 326 ILE Chi-restraints excluded: chain K residue 328 THR Chi-restraints excluded: chain K residue 379 LEU Chi-restraints excluded: chain K residue 388 THR Chi-restraints excluded: chain K residue 553 LEU Chi-restraints excluded: chain K residue 563 ASN Chi-restraints excluded: chain K residue 627 VAL Chi-restraints excluded: chain K residue 768 ASP Chi-restraints excluded: chain K residue 772 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1001 random chunks: chunk 899 optimal weight: 20.0000 chunk 684 optimal weight: 5.9990 chunk 472 optimal weight: 2.9990 chunk 100 optimal weight: 10.0000 chunk 434 optimal weight: 20.0000 chunk 611 optimal weight: 5.9990 chunk 913 optimal weight: 7.9990 chunk 967 optimal weight: 5.9990 chunk 477 optimal weight: 9.9990 chunk 866 optimal weight: 0.6980 chunk 260 optimal weight: 0.0470 overall best weight: 3.1484 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 900 ASN A1096 GLN A1097 ASN ** A1146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 270 GLN C 179 HIS C 467 HIS ** D 433 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 796 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 829 ASN E 532 GLN ** E 535 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 635 HIS F 179 HIS I 244 HIS ** I 352 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 417 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 433 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 743 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 796 GLN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8840 moved from start: 0.2470 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 83092 Z= 0.183 Angle : 0.547 12.350 112767 Z= 0.274 Chirality : 0.043 0.241 12608 Planarity : 0.004 0.051 14610 Dihedral : 4.504 57.673 11273 Min Nonbonded Distance : 2.142 Molprobity Statistics. All-atom Clashscore : 8.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.81 % Favored : 95.19 % Rotamer: Outliers : 3.31 % Allowed : 18.61 % Favored : 78.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.30 (0.08), residues: 10024 helix: -0.98 (0.08), residues: 4158 sheet: -1.71 (0.14), residues: 1226 loop : -1.92 (0.09), residues: 4640 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP A 651 HIS 0.012 0.001 HIS J 656 PHE 0.024 0.001 PHE B 59 TYR 0.023 0.001 TYR A1266 ARG 0.011 0.000 ARG I 720 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20048 Ramachandran restraints generated. 10024 Oldfield, 0 Emsley, 10024 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20048 Ramachandran restraints generated. 10024 Oldfield, 0 Emsley, 10024 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1727 residues out of total 8884 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 294 poor density : 1433 time to evaluate : 8.521 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 137 ASN cc_start: 0.9128 (t0) cc_final: 0.8744 (p0) REVERT: A 144 ASP cc_start: 0.7206 (OUTLIER) cc_final: 0.6720 (m-30) REVERT: A 183 HIS cc_start: 0.7610 (t-90) cc_final: 0.7388 (t-90) REVERT: A 360 TYR cc_start: 0.7682 (OUTLIER) cc_final: 0.4884 (p90) REVERT: A 415 GLU cc_start: 0.9231 (tp30) cc_final: 0.9015 (tp30) REVERT: A 427 ARG cc_start: 0.9198 (mmm160) cc_final: 0.8835 (tpp-160) REVERT: A 431 ILE cc_start: 0.9128 (pt) cc_final: 0.8718 (tt) REVERT: A 741 LEU cc_start: 0.9288 (mt) cc_final: 0.8908 (mt) REVERT: A 745 GLU cc_start: 0.8329 (mm-30) cc_final: 0.7971 (mm-30) REVERT: A 749 GLU cc_start: 0.8753 (tm-30) cc_final: 0.8430 (tp30) REVERT: A 761 TYR cc_start: 0.8077 (m-80) cc_final: 0.7415 (m-80) REVERT: A 778 LYS cc_start: 0.9096 (mmmt) cc_final: 0.8895 (tppt) REVERT: A 804 MET cc_start: 0.8348 (mtp) cc_final: 0.8137 (mtt) REVERT: A 834 GLU cc_start: 0.8276 (pt0) cc_final: 0.7873 (pt0) REVERT: A 853 MET cc_start: 0.8814 (mmm) cc_final: 0.7976 (mmm) REVERT: A 882 MET cc_start: 0.8471 (mmp) cc_final: 0.7756 (mmp) REVERT: A 884 ARG cc_start: 0.7122 (pmt170) cc_final: 0.6519 (pmt170) REVERT: A 943 ASP cc_start: 0.8723 (m-30) cc_final: 0.6974 (m-30) REVERT: A 990 MET cc_start: 0.8728 (tmm) cc_final: 0.7746 (tmm) REVERT: A 1020 ARG cc_start: 0.7603 (tpp-160) cc_final: 0.6993 (tpp-160) REVERT: A 1061 MET cc_start: 0.8901 (tmm) cc_final: 0.8667 (tmm) REVERT: A 1095 ASP cc_start: 0.9196 (OUTLIER) cc_final: 0.8522 (p0) REVERT: A 1136 ARG cc_start: 0.7874 (ptt90) cc_final: 0.7637 (ptt180) REVERT: A 1167 MET cc_start: 0.9049 (mmt) cc_final: 0.8802 (mmm) REVERT: A 1213 ASP cc_start: 0.8629 (t70) cc_final: 0.8389 (t70) REVERT: A 1236 TYR cc_start: 0.9189 (t80) cc_final: 0.8050 (t80) REVERT: A 1254 MET cc_start: 0.9177 (ptt) cc_final: 0.8919 (ptt) REVERT: A 1264 LYS cc_start: 0.9086 (mtmt) cc_final: 0.8881 (tptt) REVERT: B 39 ILE cc_start: 0.9369 (OUTLIER) cc_final: 0.8999 (mt) REVERT: B 70 ASP cc_start: 0.8098 (t0) cc_final: 0.7855 (t0) REVERT: B 98 ARG cc_start: 0.8488 (mtt-85) cc_final: 0.7916 (mtp-110) REVERT: B 152 ASP cc_start: 0.7680 (p0) cc_final: 0.7431 (p0) REVERT: B 174 VAL cc_start: 0.9467 (OUTLIER) cc_final: 0.8364 (t) REVERT: B 335 GLN cc_start: 0.7160 (tm-30) cc_final: 0.6883 (tm-30) REVERT: B 712 GLU cc_start: 0.8607 (mt-10) cc_final: 0.8203 (mt-10) REVERT: B 764 ARG cc_start: 0.8388 (tpm170) cc_final: 0.7923 (tpm170) REVERT: B 835 THR cc_start: 0.9265 (OUTLIER) cc_final: 0.8875 (p) REVERT: B 856 ARG cc_start: 0.8560 (mtp180) cc_final: 0.7823 (mpt180) REVERT: C 51 MET cc_start: 0.7521 (tmm) cc_final: 0.7208 (tmm) REVERT: C 371 MET cc_start: 0.8874 (mtm) cc_final: 0.8674 (mtm) REVERT: C 456 ASP cc_start: 0.9163 (OUTLIER) cc_final: 0.8868 (p0) REVERT: C 481 GLU cc_start: 0.7302 (mt-10) cc_final: 0.6894 (mt-10) REVERT: C 600 GLU cc_start: 0.8549 (mt-10) cc_final: 0.7911 (pt0) REVERT: C 701 ASP cc_start: 0.8840 (p0) cc_final: 0.8595 (p0) REVERT: C 831 GLU cc_start: 0.8713 (mp0) cc_final: 0.8437 (mp0) REVERT: C 848 MET cc_start: 0.9210 (mmm) cc_final: 0.8911 (mmm) REVERT: D 37 GLN cc_start: 0.9215 (mm110) cc_final: 0.8867 (mm-40) REVERT: D 38 GLU cc_start: 0.8392 (OUTLIER) cc_final: 0.8187 (pp20) REVERT: D 316 GLN cc_start: 0.9110 (pp30) cc_final: 0.8423 (pp30) REVERT: D 500 MET cc_start: 0.9290 (tpp) cc_final: 0.9013 (tpp) REVERT: D 527 PHE cc_start: 0.8762 (OUTLIER) cc_final: 0.8404 (m-10) REVERT: D 594 GLU cc_start: 0.8129 (pm20) cc_final: 0.7890 (pm20) REVERT: D 666 MET cc_start: 0.7933 (tmm) cc_final: 0.7669 (tmm) REVERT: D 740 ARG cc_start: 0.8658 (mtp85) cc_final: 0.8273 (tpp80) REVERT: D 835 THR cc_start: 0.9506 (OUTLIER) cc_final: 0.9140 (p) REVERT: D 856 ARG cc_start: 0.7825 (ttp-170) cc_final: 0.7110 (mpt180) REVERT: E 26 ASP cc_start: 0.7720 (m-30) cc_final: 0.7496 (m-30) REVERT: E 109 GLU cc_start: 0.8768 (tm-30) cc_final: 0.8355 (tm-30) REVERT: E 111 MET cc_start: 0.9206 (tpp) cc_final: 0.8975 (tpp) REVERT: E 229 LEU cc_start: 0.9436 (OUTLIER) cc_final: 0.9076 (tp) REVERT: E 519 MET cc_start: 0.9092 (mmm) cc_final: 0.8660 (tpp) REVERT: E 643 ASP cc_start: 0.8408 (t70) cc_final: 0.7910 (t0) REVERT: E 720 ARG cc_start: 0.8718 (ttp-110) cc_final: 0.8027 (ttp-110) REVERT: E 731 MET cc_start: 0.9378 (OUTLIER) cc_final: 0.8641 (tpt) REVERT: E 881 MET cc_start: 0.8832 (mmm) cc_final: 0.8509 (mmm) REVERT: F 180 ARG cc_start: 0.8221 (ttm110) cc_final: 0.7949 (ttm110) REVERT: F 184 GLN cc_start: 0.9292 (tp40) cc_final: 0.8728 (tm-30) REVERT: F 291 MET cc_start: 0.8643 (tpp) cc_final: 0.8331 (mmm) REVERT: F 365 MET cc_start: 0.7888 (ptm) cc_final: 0.7631 (ptt) REVERT: F 638 LYS cc_start: 0.8932 (tppt) cc_final: 0.8692 (tptt) REVERT: F 732 LEU cc_start: 0.9495 (mt) cc_final: 0.9127 (mp) REVERT: F 733 GLU cc_start: 0.8711 (mp0) cc_final: 0.8244 (tm-30) REVERT: F 755 MET cc_start: 0.8790 (mmm) cc_final: 0.8571 (mmm) REVERT: F 786 TYR cc_start: 0.8580 (m-80) cc_final: 0.7541 (m-10) REVERT: G 95 MET cc_start: 0.8671 (mtp) cc_final: 0.8198 (ttm) REVERT: G 169 LYS cc_start: 0.9528 (mptt) cc_final: 0.9199 (mmtm) REVERT: G 394 MET cc_start: 0.8919 (tpp) cc_final: 0.8533 (tpp) REVERT: G 461 GLU cc_start: 0.5284 (mm-30) cc_final: 0.4263 (mm-30) REVERT: G 484 ASN cc_start: 0.8722 (t0) cc_final: 0.8472 (t0) REVERT: G 499 GLU cc_start: 0.8468 (mm-30) cc_final: 0.7708 (mm-30) REVERT: G 524 MET cc_start: 0.8546 (mtm) cc_final: 0.8213 (mtm) REVERT: G 705 MET cc_start: 0.9091 (ttp) cc_final: 0.8751 (ttp) REVERT: G 740 ARG cc_start: 0.8704 (mtp85) cc_final: 0.8347 (mtp85) REVERT: G 764 ARG cc_start: 0.8800 (tpt-90) cc_final: 0.8524 (tpt-90) REVERT: G 769 ASP cc_start: 0.8690 (t0) cc_final: 0.8344 (t0) REVERT: G 770 ASP cc_start: 0.8684 (m-30) cc_final: 0.8230 (m-30) REVERT: G 786 TYR cc_start: 0.8050 (m-80) cc_final: 0.7816 (m-10) REVERT: G 882 ARG cc_start: 0.8630 (mtm180) cc_final: 0.7960 (ptm-80) REVERT: G 884 MET cc_start: 0.8591 (mtp) cc_final: 0.8301 (mtm) REVERT: H 45 GLN cc_start: 0.8649 (tm-30) cc_final: 0.8046 (tm-30) REVERT: H 121 ASP cc_start: 0.9078 (OUTLIER) cc_final: 0.8478 (p0) REVERT: H 337 LEU cc_start: 0.9390 (OUTLIER) cc_final: 0.9058 (tt) REVERT: H 355 LEU cc_start: 0.9159 (OUTLIER) cc_final: 0.8864 (pp) REVERT: H 371 MET cc_start: 0.8918 (mtt) cc_final: 0.8644 (mtt) REVERT: H 471 TYR cc_start: 0.7284 (t80) cc_final: 0.6969 (t80) REVERT: H 666 MET cc_start: 0.7593 (tmm) cc_final: 0.7316 (ppp) REVERT: H 685 GLU cc_start: 0.7820 (tp30) cc_final: 0.7306 (tp30) REVERT: H 699 LEU cc_start: 0.9343 (OUTLIER) cc_final: 0.8669 (pp) REVERT: H 723 GLN cc_start: 0.8974 (tp40) cc_final: 0.8770 (tp40) REVERT: H 731 MET cc_start: 0.9083 (tpp) cc_final: 0.8685 (ttt) REVERT: H 764 ARG cc_start: 0.8698 (ttp80) cc_final: 0.8337 (ttp80) REVERT: H 769 ASP cc_start: 0.8911 (t0) cc_final: 0.8574 (t70) REVERT: H 778 LEU cc_start: 0.8761 (mt) cc_final: 0.8136 (mt) REVERT: H 786 TYR cc_start: 0.9028 (m-80) cc_final: 0.8749 (m-10) REVERT: I 193 GLU cc_start: 0.6369 (tt0) cc_final: 0.5990 (tt0) REVERT: I 259 ARG cc_start: 0.8637 (tpp80) cc_final: 0.8350 (tpp80) REVERT: I 271 LEU cc_start: 0.9231 (OUTLIER) cc_final: 0.8999 (tm) REVERT: I 478 ASP cc_start: 0.7723 (t70) cc_final: 0.7372 (t70) REVERT: I 519 MET cc_start: 0.8791 (mmm) cc_final: 0.8532 (tpp) REVERT: I 628 LEU cc_start: 0.9419 (mm) cc_final: 0.9084 (mt) REVERT: I 839 LEU cc_start: 0.9015 (OUTLIER) cc_final: 0.8617 (pp) REVERT: I 892 MET cc_start: 0.8553 (tpp) cc_final: 0.8304 (ttt) REVERT: J 40 MET cc_start: 0.8840 (mpp) cc_final: 0.8576 (mpp) REVERT: J 55 ARG cc_start: 0.7810 (ttm110) cc_final: 0.7458 (ttp80) REVERT: J 67 ILE cc_start: 0.9572 (tp) cc_final: 0.9353 (tp) REVERT: J 70 ASP cc_start: 0.8650 (t70) cc_final: 0.8144 (t0) REVERT: J 348 MET cc_start: 0.8270 (OUTLIER) cc_final: 0.7929 (mtt) REVERT: J 699 LEU cc_start: 0.9425 (OUTLIER) cc_final: 0.9059 (pp) REVERT: J 733 GLU cc_start: 0.8609 (mm-30) cc_final: 0.8399 (tm-30) REVERT: J 769 ASP cc_start: 0.8510 (t0) cc_final: 0.8163 (t0) REVERT: J 848 MET cc_start: 0.8666 (mmm) cc_final: 0.8260 (mmt) REVERT: K 116 ASP cc_start: 0.8503 (t70) cc_final: 0.8282 (t0) REVERT: K 216 ILE cc_start: 0.9518 (OUTLIER) cc_final: 0.9307 (mp) REVERT: K 259 ARG cc_start: 0.8250 (ttt-90) cc_final: 0.7951 (ttp80) REVERT: K 265 TRP cc_start: 0.9202 (m-10) cc_final: 0.8767 (m-10) REVERT: K 447 THR cc_start: 0.9148 (OUTLIER) cc_final: 0.8910 (m) REVERT: K 461 GLU cc_start: 0.5298 (mm-30) cc_final: 0.5090 (mm-30) REVERT: K 484 ASN cc_start: 0.8932 (t0) cc_final: 0.8634 (t0) REVERT: K 500 MET cc_start: 0.9243 (tpp) cc_final: 0.8702 (tpp) REVERT: K 786 TYR cc_start: 0.8796 (m-80) cc_final: 0.8318 (m-80) REVERT: K 881 MET cc_start: 0.9283 (mmm) cc_final: 0.8839 (mmm) outliers start: 294 outliers final: 190 residues processed: 1616 average time/residue: 0.7553 time to fit residues: 2100.6701 Evaluate side-chains 1549 residues out of total 8884 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 212 poor density : 1337 time to evaluate : 7.082 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 144 ASP Chi-restraints excluded: chain A residue 149 VAL Chi-restraints excluded: chain A residue 201 THR Chi-restraints excluded: chain A residue 243 LEU Chi-restraints excluded: chain A residue 352 LYS Chi-restraints excluded: chain A residue 360 TYR Chi-restraints excluded: chain A residue 373 LEU Chi-restraints excluded: chain A residue 386 TRP Chi-restraints excluded: chain A residue 387 VAL Chi-restraints excluded: chain A residue 436 ASP Chi-restraints excluded: chain A residue 481 LEU Chi-restraints excluded: chain A residue 496 LEU Chi-restraints excluded: chain A residue 501 ASN Chi-restraints excluded: chain A residue 534 LEU Chi-restraints excluded: chain A residue 550 ILE Chi-restraints excluded: chain A residue 558 ILE Chi-restraints excluded: chain A residue 594 ILE Chi-restraints excluded: chain A residue 728 LEU Chi-restraints excluded: chain A residue 760 GLN Chi-restraints excluded: chain A residue 762 VAL Chi-restraints excluded: chain A residue 885 THR Chi-restraints excluded: chain A residue 886 ILE Chi-restraints excluded: chain A residue 903 ASP Chi-restraints excluded: chain A residue 918 VAL Chi-restraints excluded: chain A residue 1034 SER Chi-restraints excluded: chain A residue 1052 LEU Chi-restraints excluded: chain A residue 1095 ASP Chi-restraints excluded: chain A residue 1145 LEU Chi-restraints excluded: chain A residue 1157 VAL Chi-restraints excluded: chain A residue 1194 LEU Chi-restraints excluded: chain A residue 1209 VAL Chi-restraints excluded: chain A residue 1238 THR Chi-restraints excluded: chain A residue 1258 VAL Chi-restraints excluded: chain B residue 33 VAL Chi-restraints excluded: chain B residue 39 ILE Chi-restraints excluded: chain B residue 40 MET Chi-restraints excluded: chain B residue 57 VAL Chi-restraints excluded: chain B residue 61 VAL Chi-restraints excluded: chain B residue 94 VAL Chi-restraints excluded: chain B residue 174 VAL Chi-restraints excluded: chain B residue 187 LEU Chi-restraints excluded: chain B residue 224 ILE Chi-restraints excluded: chain B residue 254 VAL Chi-restraints excluded: chain B residue 271 LEU Chi-restraints excluded: chain B residue 318 ILE Chi-restraints excluded: chain B residue 355 LEU Chi-restraints excluded: chain B residue 369 VAL Chi-restraints excluded: chain B residue 407 LEU Chi-restraints excluded: chain B residue 445 THR Chi-restraints excluded: chain B residue 530 ILE Chi-restraints excluded: chain B residue 655 SER Chi-restraints excluded: chain B residue 656 HIS Chi-restraints excluded: chain B residue 724 GLU Chi-restraints excluded: chain B residue 777 VAL Chi-restraints excluded: chain B residue 780 THR Chi-restraints excluded: chain B residue 792 ASP Chi-restraints excluded: chain B residue 835 THR Chi-restraints excluded: chain B residue 848 MET Chi-restraints excluded: chain B residue 853 ILE Chi-restraints excluded: chain B residue 875 VAL Chi-restraints excluded: chain C residue 117 VAL Chi-restraints excluded: chain C residue 166 VAL Chi-restraints excluded: chain C residue 171 VAL Chi-restraints excluded: chain C residue 204 VAL Chi-restraints excluded: chain C residue 249 THR Chi-restraints excluded: chain C residue 267 LEU Chi-restraints excluded: chain C residue 326 ILE Chi-restraints excluded: chain C residue 378 HIS Chi-restraints excluded: chain C residue 379 LEU Chi-restraints excluded: chain C residue 390 LEU Chi-restraints excluded: chain C residue 406 LEU Chi-restraints excluded: chain C residue 456 ASP Chi-restraints excluded: chain C residue 466 VAL Chi-restraints excluded: chain C residue 492 MET Chi-restraints excluded: chain C residue 510 ASP Chi-restraints excluded: chain C residue 519 MET Chi-restraints excluded: chain C residue 661 ILE Chi-restraints excluded: chain C residue 696 ASP Chi-restraints excluded: chain C residue 742 VAL Chi-restraints excluded: chain C residue 870 LEU Chi-restraints excluded: chain C residue 890 LEU Chi-restraints excluded: chain D residue 38 GLU Chi-restraints excluded: chain D residue 121 ASP Chi-restraints excluded: chain D residue 156 MET Chi-restraints excluded: chain D residue 204 VAL Chi-restraints excluded: chain D residue 271 LEU Chi-restraints excluded: chain D residue 355 LEU Chi-restraints excluded: chain D residue 391 THR Chi-restraints excluded: chain D residue 455 ILE Chi-restraints excluded: chain D residue 527 PHE Chi-restraints excluded: chain D residue 755 MET Chi-restraints excluded: chain D residue 835 THR Chi-restraints excluded: chain D residue 848 MET Chi-restraints excluded: chain D residue 884 MET Chi-restraints excluded: chain E residue 12 ILE Chi-restraints excluded: chain E residue 21 ASP Chi-restraints excluded: chain E residue 56 GLU Chi-restraints excluded: chain E residue 95 MET Chi-restraints excluded: chain E residue 117 VAL Chi-restraints excluded: chain E residue 174 VAL Chi-restraints excluded: chain E residue 229 LEU Chi-restraints excluded: chain E residue 266 VAL Chi-restraints excluded: chain E residue 271 LEU Chi-restraints excluded: chain E residue 315 THR Chi-restraints excluded: chain E residue 320 THR Chi-restraints excluded: chain E residue 354 ILE Chi-restraints excluded: chain E residue 359 ILE Chi-restraints excluded: chain E residue 406 LEU Chi-restraints excluded: chain E residue 415 GLN Chi-restraints excluded: chain E residue 492 MET Chi-restraints excluded: chain E residue 731 MET Chi-restraints excluded: chain E residue 892 MET Chi-restraints excluded: chain E residue 900 THR Chi-restraints excluded: chain F residue 94 VAL Chi-restraints excluded: chain F residue 163 VAL Chi-restraints excluded: chain F residue 229 LEU Chi-restraints excluded: chain F residue 271 LEU Chi-restraints excluded: chain F residue 321 THR Chi-restraints excluded: chain F residue 331 THR Chi-restraints excluded: chain F residue 391 THR Chi-restraints excluded: chain F residue 408 TYR Chi-restraints excluded: chain F residue 412 THR Chi-restraints excluded: chain F residue 445 THR Chi-restraints excluded: chain F residue 487 THR Chi-restraints excluded: chain F residue 699 LEU Chi-restraints excluded: chain F residue 814 THR Chi-restraints excluded: chain G residue 21 ASP Chi-restraints excluded: chain G residue 57 VAL Chi-restraints excluded: chain G residue 61 VAL Chi-restraints excluded: chain G residue 156 MET Chi-restraints excluded: chain G residue 175 LEU Chi-restraints excluded: chain G residue 240 GLU Chi-restraints excluded: chain G residue 262 ASP Chi-restraints excluded: chain G residue 264 ILE Chi-restraints excluded: chain G residue 271 LEU Chi-restraints excluded: chain G residue 273 VAL Chi-restraints excluded: chain G residue 278 VAL Chi-restraints excluded: chain G residue 321 THR Chi-restraints excluded: chain G residue 375 VAL Chi-restraints excluded: chain G residue 390 LEU Chi-restraints excluded: chain G residue 492 MET Chi-restraints excluded: chain G residue 546 ASP Chi-restraints excluded: chain G residue 619 LEU Chi-restraints excluded: chain G residue 742 VAL Chi-restraints excluded: chain G residue 837 ASP Chi-restraints excluded: chain H residue 61 VAL Chi-restraints excluded: chain H residue 72 LYS Chi-restraints excluded: chain H residue 121 ASP Chi-restraints excluded: chain H residue 271 LEU Chi-restraints excluded: chain H residue 328 THR Chi-restraints excluded: chain H residue 337 LEU Chi-restraints excluded: chain H residue 355 LEU Chi-restraints excluded: chain H residue 376 VAL Chi-restraints excluded: chain H residue 438 VAL Chi-restraints excluded: chain H residue 445 THR Chi-restraints excluded: chain H residue 466 VAL Chi-restraints excluded: chain H residue 483 ILE Chi-restraints excluded: chain H residue 525 VAL Chi-restraints excluded: chain H residue 557 ILE Chi-restraints excluded: chain H residue 699 LEU Chi-restraints excluded: chain I residue 15 THR Chi-restraints excluded: chain I residue 21 ASP Chi-restraints excluded: chain I residue 94 VAL Chi-restraints excluded: chain I residue 150 THR Chi-restraints excluded: chain I residue 236 ILE Chi-restraints excluded: chain I residue 249 THR Chi-restraints excluded: chain I residue 271 LEU Chi-restraints excluded: chain I residue 285 SER Chi-restraints excluded: chain I residue 313 THR Chi-restraints excluded: chain I residue 321 THR Chi-restraints excluded: chain I residue 343 ILE Chi-restraints excluded: chain I residue 388 THR Chi-restraints excluded: chain I residue 416 VAL Chi-restraints excluded: chain I residue 563 ASN Chi-restraints excluded: chain I residue 570 ASP Chi-restraints excluded: chain I residue 715 LEU Chi-restraints excluded: chain I residue 839 LEU Chi-restraints excluded: chain J residue 116 ASP Chi-restraints excluded: chain J residue 204 VAL Chi-restraints excluded: chain J residue 227 VAL Chi-restraints excluded: chain J residue 254 VAL Chi-restraints excluded: chain J residue 271 LEU Chi-restraints excluded: chain J residue 348 MET Chi-restraints excluded: chain J residue 355 LEU Chi-restraints excluded: chain J residue 359 ILE Chi-restraints excluded: chain J residue 411 ASN Chi-restraints excluded: chain J residue 412 THR Chi-restraints excluded: chain J residue 414 VAL Chi-restraints excluded: chain J residue 417 ASN Chi-restraints excluded: chain J residue 487 THR Chi-restraints excluded: chain J residue 537 ASP Chi-restraints excluded: chain J residue 595 VAL Chi-restraints excluded: chain J residue 617 LEU Chi-restraints excluded: chain J residue 662 ASN Chi-restraints excluded: chain J residue 699 LEU Chi-restraints excluded: chain J residue 766 MET Chi-restraints excluded: chain J residue 777 VAL Chi-restraints excluded: chain J residue 780 THR Chi-restraints excluded: chain K residue 94 VAL Chi-restraints excluded: chain K residue 137 ILE Chi-restraints excluded: chain K residue 216 ILE Chi-restraints excluded: chain K residue 247 ARG Chi-restraints excluded: chain K residue 271 LEU Chi-restraints excluded: chain K residue 321 THR Chi-restraints excluded: chain K residue 447 THR Chi-restraints excluded: chain K residue 553 LEU Chi-restraints excluded: chain K residue 563 ASN Chi-restraints excluded: chain K residue 583 SER Chi-restraints excluded: chain K residue 627 VAL Chi-restraints excluded: chain K residue 768 ASP Chi-restraints excluded: chain K residue 772 VAL Chi-restraints excluded: chain K residue 884 MET Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1001 random chunks: chunk 805 optimal weight: 0.9980 chunk 549 optimal weight: 7.9990 chunk 14 optimal weight: 30.0000 chunk 720 optimal weight: 8.9990 chunk 399 optimal weight: 8.9990 chunk 825 optimal weight: 6.9990 chunk 668 optimal weight: 0.0570 chunk 1 optimal weight: 5.9990 chunk 494 optimal weight: 30.0000 chunk 868 optimal weight: 10.0000 chunk 244 optimal weight: 10.0000 overall best weight: 4.4104 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 196 GLN A 972 GLN A1097 ASN ** A1146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 37 GLN ** B 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 484 ASN ** B 829 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 590 ASN ** D 433 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 796 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 532 GLN ** E 535 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 467 HIS F 829 ASN I 78 GLN ** I 352 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 417 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 433 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 656 HIS J 743 GLN K 706 HIS Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8853 moved from start: 0.2663 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.069 83092 Z= 0.224 Angle : 0.557 12.350 112767 Z= 0.278 Chirality : 0.044 0.262 12608 Planarity : 0.004 0.054 14610 Dihedral : 4.403 56.843 11272 Min Nonbonded Distance : 2.162 Molprobity Statistics. All-atom Clashscore : 8.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.91 % Favored : 95.09 % Rotamer: Outliers : 3.76 % Allowed : 19.27 % Favored : 76.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.86 (0.08), residues: 10024 helix: -0.52 (0.08), residues: 4158 sheet: -1.57 (0.14), residues: 1262 loop : -1.74 (0.09), residues: 4604 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP I 265 HIS 0.007 0.001 HIS J 656 PHE 0.020 0.001 PHE B 59 TYR 0.026 0.001 TYR A1081 ARG 0.009 0.000 ARG I 480 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20048 Ramachandran restraints generated. 10024 Oldfield, 0 Emsley, 10024 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20048 Ramachandran restraints generated. 10024 Oldfield, 0 Emsley, 10024 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1711 residues out of total 8884 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 334 poor density : 1377 time to evaluate : 7.219 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: A 137 ASN cc_start: 0.9113 (t0) cc_final: 0.8741 (p0) REVERT: A 183 HIS cc_start: 0.7648 (t-90) cc_final: 0.7446 (t-90) REVERT: A 322 MET cc_start: 0.8626 (ttm) cc_final: 0.8319 (ttm) REVERT: A 360 TYR cc_start: 0.7700 (OUTLIER) cc_final: 0.5266 (p90) REVERT: A 363 LYS cc_start: 0.9064 (OUTLIER) cc_final: 0.7684 (mtmm) REVERT: A 415 GLU cc_start: 0.9246 (tp30) cc_final: 0.9017 (tp30) REVERT: A 427 ARG cc_start: 0.9299 (mmm160) cc_final: 0.8735 (tpp-160) REVERT: A 741 LEU cc_start: 0.9288 (mt) cc_final: 0.8887 (mt) REVERT: A 745 GLU cc_start: 0.8344 (mm-30) cc_final: 0.7962 (mm-30) REVERT: A 749 GLU cc_start: 0.8745 (tm-30) cc_final: 0.8469 (tp30) REVERT: A 761 TYR cc_start: 0.8075 (m-80) cc_final: 0.7406 (m-80) REVERT: A 778 LYS cc_start: 0.9097 (mmmt) cc_final: 0.8887 (tppt) REVERT: A 834 GLU cc_start: 0.8250 (pt0) cc_final: 0.7831 (pt0) REVERT: A 853 MET cc_start: 0.8671 (mmm) cc_final: 0.8055 (mmm) REVERT: A 882 MET cc_start: 0.8266 (mmp) cc_final: 0.7667 (mmp) REVERT: A 884 ARG cc_start: 0.7234 (pmt170) cc_final: 0.6537 (pmt170) REVERT: A 916 LEU cc_start: 0.9551 (mt) cc_final: 0.9318 (tp) REVERT: A 943 ASP cc_start: 0.8751 (m-30) cc_final: 0.6963 (m-30) REVERT: A 990 MET cc_start: 0.8684 (tmm) cc_final: 0.7847 (tmm) REVERT: A 1020 ARG cc_start: 0.7677 (tpp-160) cc_final: 0.7044 (tpp-160) REVERT: A 1061 MET cc_start: 0.8869 (tmm) cc_final: 0.8669 (tmm) REVERT: A 1095 ASP cc_start: 0.9183 (OUTLIER) cc_final: 0.8530 (p0) REVERT: A 1167 MET cc_start: 0.9078 (mmt) cc_final: 0.8801 (mmm) REVERT: A 1213 ASP cc_start: 0.8640 (t70) cc_final: 0.8403 (t70) REVERT: A 1236 TYR cc_start: 0.9217 (t80) cc_final: 0.8025 (t80) REVERT: A 1254 MET cc_start: 0.9229 (ptt) cc_final: 0.8918 (ptt) REVERT: B 39 ILE cc_start: 0.9435 (OUTLIER) cc_final: 0.9053 (mt) REVERT: B 70 ASP cc_start: 0.8158 (t0) cc_final: 0.7899 (t0) REVERT: B 98 ARG cc_start: 0.8442 (mtt-85) cc_final: 0.7870 (mtp-110) REVERT: B 152 ASP cc_start: 0.7706 (p0) cc_final: 0.7430 (p0) REVERT: B 174 VAL cc_start: 0.9462 (OUTLIER) cc_final: 0.8407 (t) REVERT: B 335 GLN cc_start: 0.7306 (tm-30) cc_final: 0.7021 (tm-30) REVERT: B 712 GLU cc_start: 0.8592 (mt-10) cc_final: 0.8203 (mt-10) REVERT: B 764 ARG cc_start: 0.8414 (tpm170) cc_final: 0.8047 (tpm170) REVERT: B 835 THR cc_start: 0.9266 (OUTLIER) cc_final: 0.8873 (p) REVERT: C 51 MET cc_start: 0.7549 (tmm) cc_final: 0.7286 (tmm) REVERT: C 225 GLU cc_start: 0.4716 (OUTLIER) cc_final: 0.3960 (tt0) REVERT: C 396 ARG cc_start: 0.8310 (tpt170) cc_final: 0.7815 (tpt170) REVERT: C 481 GLU cc_start: 0.7310 (mt-10) cc_final: 0.6906 (mt-10) REVERT: C 695 GLU cc_start: 0.8567 (mm-30) cc_final: 0.8250 (mm-30) REVERT: C 701 ASP cc_start: 0.8820 (p0) cc_final: 0.8577 (p0) REVERT: C 831 GLU cc_start: 0.8770 (mp0) cc_final: 0.8456 (mp0) REVERT: C 848 MET cc_start: 0.9172 (mmm) cc_final: 0.8840 (mmm) REVERT: D 37 GLN cc_start: 0.9178 (mm110) cc_final: 0.8944 (mm-40) REVERT: D 147 ASP cc_start: 0.7858 (t0) cc_final: 0.7647 (t0) REVERT: D 156 MET cc_start: 0.8071 (OUTLIER) cc_final: 0.7728 (ptp) REVERT: D 316 GLN cc_start: 0.9135 (pp30) cc_final: 0.8456 (pp30) REVERT: D 500 MET cc_start: 0.9323 (tpp) cc_final: 0.9043 (tpp) REVERT: D 527 PHE cc_start: 0.8800 (OUTLIER) cc_final: 0.8486 (m-10) REVERT: D 594 GLU cc_start: 0.8148 (pm20) cc_final: 0.7910 (pm20) REVERT: D 665 ASP cc_start: 0.8680 (m-30) cc_final: 0.8457 (m-30) REVERT: D 740 ARG cc_start: 0.8668 (mtp85) cc_final: 0.8275 (tpp80) REVERT: D 835 THR cc_start: 0.9457 (OUTLIER) cc_final: 0.9106 (p) REVERT: D 856 ARG cc_start: 0.7812 (ttp-170) cc_final: 0.7044 (mpt180) REVERT: E 26 ASP cc_start: 0.7711 (m-30) cc_final: 0.7458 (m-30) REVERT: E 109 GLU cc_start: 0.8765 (tm-30) cc_final: 0.8366 (tm-30) REVERT: E 111 MET cc_start: 0.9218 (tpp) cc_final: 0.8967 (tpp) REVERT: E 229 LEU cc_start: 0.9428 (OUTLIER) cc_final: 0.9071 (tp) REVERT: E 461 GLU cc_start: 0.6142 (mm-30) cc_final: 0.5518 (pt0) REVERT: E 519 MET cc_start: 0.9091 (mmm) cc_final: 0.8629 (tpp) REVERT: E 603 TYR cc_start: 0.9416 (t80) cc_final: 0.9155 (t80) REVERT: E 643 ASP cc_start: 0.8461 (t70) cc_final: 0.7964 (t0) REVERT: E 720 ARG cc_start: 0.8675 (ttp-110) cc_final: 0.7871 (ttp-110) REVERT: E 881 MET cc_start: 0.8842 (mmm) cc_final: 0.8488 (mmm) REVERT: F 180 ARG cc_start: 0.8239 (ttm110) cc_final: 0.7952 (ttm110) REVERT: F 184 GLN cc_start: 0.9294 (tp40) cc_final: 0.8704 (tm-30) REVERT: F 230 GLN cc_start: 0.8050 (pp30) cc_final: 0.7791 (pp30) REVERT: F 240 GLU cc_start: 0.7488 (tm-30) cc_final: 0.7216 (tm-30) REVERT: F 291 MET cc_start: 0.8682 (tpp) cc_final: 0.8382 (mmm) REVERT: F 638 LYS cc_start: 0.8948 (tppt) cc_final: 0.8726 (tptt) REVERT: F 666 MET cc_start: 0.8239 (ppp) cc_final: 0.7705 (tmm) REVERT: F 732 LEU cc_start: 0.9484 (mt) cc_final: 0.9015 (mp) REVERT: F 755 MET cc_start: 0.8797 (mmm) cc_final: 0.8586 (mmm) REVERT: F 786 TYR cc_start: 0.8564 (m-80) cc_final: 0.7596 (m-10) REVERT: G 95 MET cc_start: 0.8653 (mtp) cc_final: 0.8161 (ttm) REVERT: G 169 LYS cc_start: 0.9531 (mptt) cc_final: 0.9172 (mmtm) REVERT: G 394 MET cc_start: 0.8871 (tpp) cc_final: 0.8645 (tpp) REVERT: G 461 GLU cc_start: 0.4901 (mm-30) cc_final: 0.3975 (mm-30) REVERT: G 478 ASP cc_start: 0.7923 (OUTLIER) cc_final: 0.7481 (t70) REVERT: G 484 ASN cc_start: 0.8676 (t0) cc_final: 0.8475 (t0) REVERT: G 499 GLU cc_start: 0.8538 (mm-30) cc_final: 0.7817 (mm-30) REVERT: G 524 MET cc_start: 0.8582 (mtm) cc_final: 0.8322 (mtm) REVERT: G 620 MET cc_start: 0.9227 (mmp) cc_final: 0.8996 (mmp) REVERT: G 694 PHE cc_start: 0.9033 (OUTLIER) cc_final: 0.8034 (m-80) REVERT: G 705 MET cc_start: 0.9067 (OUTLIER) cc_final: 0.8791 (ttp) REVERT: G 740 ARG cc_start: 0.8694 (mtp85) cc_final: 0.8463 (mtp85) REVERT: G 769 ASP cc_start: 0.8779 (t0) cc_final: 0.8446 (t0) REVERT: G 770 ASP cc_start: 0.8703 (m-30) cc_final: 0.8199 (m-30) REVERT: G 882 ARG cc_start: 0.8644 (mtm180) cc_final: 0.7937 (ptm-80) REVERT: G 884 MET cc_start: 0.8594 (mtp) cc_final: 0.8289 (mtm) REVERT: H 45 GLN cc_start: 0.8671 (tm-30) cc_final: 0.8062 (tm-30) REVERT: H 121 ASP cc_start: 0.9122 (OUTLIER) cc_final: 0.8533 (p0) REVERT: H 337 LEU cc_start: 0.9447 (OUTLIER) cc_final: 0.9126 (tt) REVERT: H 355 LEU cc_start: 0.9193 (OUTLIER) cc_final: 0.8887 (pp) REVERT: H 371 MET cc_start: 0.8879 (mtt) cc_final: 0.8552 (mtt) REVERT: H 471 TYR cc_start: 0.7522 (t80) cc_final: 0.7176 (t80) REVERT: H 520 LEU cc_start: 0.9632 (tp) cc_final: 0.9289 (tp) REVERT: H 685 GLU cc_start: 0.7846 (tp30) cc_final: 0.7329 (tp30) REVERT: H 699 LEU cc_start: 0.9349 (OUTLIER) cc_final: 0.8656 (pp) REVERT: H 723 GLN cc_start: 0.8986 (tp40) cc_final: 0.8602 (tm-30) REVERT: H 731 MET cc_start: 0.9066 (tpp) cc_final: 0.8692 (ttt) REVERT: H 764 ARG cc_start: 0.8723 (ttp80) cc_final: 0.8228 (tmm-80) REVERT: H 769 ASP cc_start: 0.8883 (t0) cc_final: 0.8508 (t70) REVERT: H 778 LEU cc_start: 0.8785 (mt) cc_final: 0.8160 (mt) REVERT: H 786 TYR cc_start: 0.9017 (m-80) cc_final: 0.8750 (m-10) REVERT: I 193 GLU cc_start: 0.6327 (tt0) cc_final: 0.5914 (tt0) REVERT: I 478 ASP cc_start: 0.7770 (t70) cc_final: 0.7458 (t70) REVERT: I 519 MET cc_start: 0.8785 (mmm) cc_final: 0.8505 (tpp) REVERT: I 628 LEU cc_start: 0.9440 (mm) cc_final: 0.9105 (mt) REVERT: I 686 GLU cc_start: 0.8063 (tp30) cc_final: 0.7665 (tp30) REVERT: I 774 PHE cc_start: 0.9407 (m-80) cc_final: 0.9082 (m-80) REVERT: I 839 LEU cc_start: 0.9043 (OUTLIER) cc_final: 0.8631 (pp) REVERT: I 892 MET cc_start: 0.8549 (tpp) cc_final: 0.8340 (ttt) REVERT: J 40 MET cc_start: 0.8808 (mpp) cc_final: 0.8562 (mpp) REVERT: J 55 ARG cc_start: 0.7894 (ttm110) cc_final: 0.7476 (ttp80) REVERT: J 69 ASP cc_start: 0.8370 (m-30) cc_final: 0.7992 (m-30) REVERT: J 70 ASP cc_start: 0.8683 (t70) cc_final: 0.8116 (t0) REVERT: J 348 MET cc_start: 0.8260 (OUTLIER) cc_final: 0.7927 (mtt) REVERT: J 407 LEU cc_start: 0.9368 (OUTLIER) cc_final: 0.9153 (pp) REVERT: J 411 ASN cc_start: 0.8967 (OUTLIER) cc_final: 0.8487 (p0) REVERT: J 667 MET cc_start: 0.8774 (mmm) cc_final: 0.8298 (mmm) REVERT: J 699 LEU cc_start: 0.9433 (OUTLIER) cc_final: 0.9061 (pp) REVERT: J 733 GLU cc_start: 0.8606 (mm-30) cc_final: 0.8399 (tm-30) REVERT: J 769 ASP cc_start: 0.8641 (t0) cc_final: 0.8288 (t0) REVERT: J 848 MET cc_start: 0.8619 (mmm) cc_final: 0.8302 (mmt) REVERT: K 116 ASP cc_start: 0.8554 (t70) cc_final: 0.8330 (t0) REVERT: K 216 ILE cc_start: 0.9515 (OUTLIER) cc_final: 0.9296 (mp) REVERT: K 259 ARG cc_start: 0.8265 (ttt-90) cc_final: 0.8041 (ttp80) REVERT: K 265 TRP cc_start: 0.9210 (m-10) cc_final: 0.8852 (m-10) REVERT: K 379 LEU cc_start: 0.9325 (OUTLIER) cc_final: 0.8955 (pp) REVERT: K 447 THR cc_start: 0.9172 (OUTLIER) cc_final: 0.8940 (m) REVERT: K 461 GLU cc_start: 0.5429 (mm-30) cc_final: 0.5160 (mm-30) REVERT: K 484 ASN cc_start: 0.8890 (t0) cc_final: 0.8598 (t0) REVERT: K 710 LEU cc_start: 0.9072 (OUTLIER) cc_final: 0.8831 (mm) REVERT: K 786 TYR cc_start: 0.8794 (m-80) cc_final: 0.8318 (m-80) REVERT: K 881 MET cc_start: 0.9236 (mmm) cc_final: 0.8793 (mmm) outliers start: 334 outliers final: 230 residues processed: 1592 average time/residue: 0.7354 time to fit residues: 2024.5754 Evaluate side-chains 1580 residues out of total 8884 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 257 poor density : 1323 time to evaluate : 7.050 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 149 VAL Chi-restraints excluded: chain A residue 201 THR Chi-restraints excluded: chain A residue 243 LEU Chi-restraints excluded: chain A residue 285 THR Chi-restraints excluded: chain A residue 299 LYS Chi-restraints excluded: chain A residue 352 LYS Chi-restraints excluded: chain A residue 360 TYR Chi-restraints excluded: chain A residue 363 LYS Chi-restraints excluded: chain A residue 373 LEU Chi-restraints excluded: chain A residue 386 TRP Chi-restraints excluded: chain A residue 387 VAL Chi-restraints excluded: chain A residue 394 PHE Chi-restraints excluded: chain A residue 436 ASP Chi-restraints excluded: chain A residue 481 LEU Chi-restraints excluded: chain A residue 496 LEU Chi-restraints excluded: chain A residue 501 ASN Chi-restraints excluded: chain A residue 522 ILE Chi-restraints excluded: chain A residue 534 LEU Chi-restraints excluded: chain A residue 540 LEU Chi-restraints excluded: chain A residue 550 ILE Chi-restraints excluded: chain A residue 558 ILE Chi-restraints excluded: chain A residue 562 VAL Chi-restraints excluded: chain A residue 591 THR Chi-restraints excluded: chain A residue 594 ILE Chi-restraints excluded: chain A residue 657 LEU Chi-restraints excluded: chain A residue 728 LEU Chi-restraints excluded: chain A residue 760 GLN Chi-restraints excluded: chain A residue 762 VAL Chi-restraints excluded: chain A residue 885 THR Chi-restraints excluded: chain A residue 886 ILE Chi-restraints excluded: chain A residue 903 ASP Chi-restraints excluded: chain A residue 972 GLN Chi-restraints excluded: chain A residue 1034 SER Chi-restraints excluded: chain A residue 1052 LEU Chi-restraints excluded: chain A residue 1095 ASP Chi-restraints excluded: chain A residue 1145 LEU Chi-restraints excluded: chain A residue 1157 VAL Chi-restraints excluded: chain A residue 1194 LEU Chi-restraints excluded: chain A residue 1209 VAL Chi-restraints excluded: chain A residue 1238 THR Chi-restraints excluded: chain A residue 1258 VAL Chi-restraints excluded: chain B residue 33 VAL Chi-restraints excluded: chain B residue 39 ILE Chi-restraints excluded: chain B residue 40 MET Chi-restraints excluded: chain B residue 57 VAL Chi-restraints excluded: chain B residue 61 VAL Chi-restraints excluded: chain B residue 94 VAL Chi-restraints excluded: chain B residue 174 VAL Chi-restraints excluded: chain B residue 187 LEU Chi-restraints excluded: chain B residue 224 ILE Chi-restraints excluded: chain B residue 227 VAL Chi-restraints excluded: chain B residue 254 VAL Chi-restraints excluded: chain B residue 271 LEU Chi-restraints excluded: chain B residue 293 ILE Chi-restraints excluded: chain B residue 328 THR Chi-restraints excluded: chain B residue 355 LEU Chi-restraints excluded: chain B residue 407 LEU Chi-restraints excluded: chain B residue 445 THR Chi-restraints excluded: chain B residue 493 THR Chi-restraints excluded: chain B residue 530 ILE Chi-restraints excluded: chain B residue 571 VAL Chi-restraints excluded: chain B residue 655 SER Chi-restraints excluded: chain B residue 656 HIS Chi-restraints excluded: chain B residue 718 ILE Chi-restraints excluded: chain B residue 724 GLU Chi-restraints excluded: chain B residue 777 VAL Chi-restraints excluded: chain B residue 780 THR Chi-restraints excluded: chain B residue 792 ASP Chi-restraints excluded: chain B residue 835 THR Chi-restraints excluded: chain B residue 853 ILE Chi-restraints excluded: chain B residue 875 VAL Chi-restraints excluded: chain C residue 117 VAL Chi-restraints excluded: chain C residue 166 VAL Chi-restraints excluded: chain C residue 171 VAL Chi-restraints excluded: chain C residue 204 VAL Chi-restraints excluded: chain C residue 225 GLU Chi-restraints excluded: chain C residue 249 THR Chi-restraints excluded: chain C residue 267 LEU Chi-restraints excluded: chain C residue 326 ILE Chi-restraints excluded: chain C residue 388 THR Chi-restraints excluded: chain C residue 390 LEU Chi-restraints excluded: chain C residue 406 LEU Chi-restraints excluded: chain C residue 466 VAL Chi-restraints excluded: chain C residue 492 MET Chi-restraints excluded: chain C residue 510 ASP Chi-restraints excluded: chain C residue 519 MET Chi-restraints excluded: chain C residue 563 ASN Chi-restraints excluded: chain C residue 661 ILE Chi-restraints excluded: chain C residue 696 ASP Chi-restraints excluded: chain C residue 742 VAL Chi-restraints excluded: chain C residue 778 LEU Chi-restraints excluded: chain C residue 870 LEU Chi-restraints excluded: chain C residue 890 LEU Chi-restraints excluded: chain D residue 63 ASP Chi-restraints excluded: chain D residue 156 MET Chi-restraints excluded: chain D residue 204 VAL Chi-restraints excluded: chain D residue 271 LEU Chi-restraints excluded: chain D residue 326 ILE Chi-restraints excluded: chain D residue 355 LEU Chi-restraints excluded: chain D residue 391 THR Chi-restraints excluded: chain D residue 407 LEU Chi-restraints excluded: chain D residue 455 ILE Chi-restraints excluded: chain D residue 527 PHE Chi-restraints excluded: chain D residue 565 ASP Chi-restraints excluded: chain D residue 755 MET Chi-restraints excluded: chain D residue 835 THR Chi-restraints excluded: chain D residue 847 THR Chi-restraints excluded: chain D residue 848 MET Chi-restraints excluded: chain D residue 884 MET Chi-restraints excluded: chain E residue 12 ILE Chi-restraints excluded: chain E residue 21 ASP Chi-restraints excluded: chain E residue 56 GLU Chi-restraints excluded: chain E residue 95 MET Chi-restraints excluded: chain E residue 117 VAL Chi-restraints excluded: chain E residue 229 LEU Chi-restraints excluded: chain E residue 266 VAL Chi-restraints excluded: chain E residue 271 LEU Chi-restraints excluded: chain E residue 315 THR Chi-restraints excluded: chain E residue 320 THR Chi-restraints excluded: chain E residue 354 ILE Chi-restraints excluded: chain E residue 359 ILE Chi-restraints excluded: chain E residue 406 LEU Chi-restraints excluded: chain E residue 415 GLN Chi-restraints excluded: chain E residue 492 MET Chi-restraints excluded: chain E residue 510 ASP Chi-restraints excluded: chain E residue 892 MET Chi-restraints excluded: chain F residue 94 VAL Chi-restraints excluded: chain F residue 163 VAL Chi-restraints excluded: chain F residue 182 MET Chi-restraints excluded: chain F residue 229 LEU Chi-restraints excluded: chain F residue 271 LEU Chi-restraints excluded: chain F residue 321 THR Chi-restraints excluded: chain F residue 327 LEU Chi-restraints excluded: chain F residue 331 THR Chi-restraints excluded: chain F residue 391 THR Chi-restraints excluded: chain F residue 407 LEU Chi-restraints excluded: chain F residue 408 TYR Chi-restraints excluded: chain F residue 412 THR Chi-restraints excluded: chain F residue 445 THR Chi-restraints excluded: chain F residue 487 THR Chi-restraints excluded: chain F residue 662 ASN Chi-restraints excluded: chain F residue 699 LEU Chi-restraints excluded: chain F residue 780 THR Chi-restraints excluded: chain F residue 814 THR Chi-restraints excluded: chain G residue 21 ASP Chi-restraints excluded: chain G residue 57 VAL Chi-restraints excluded: chain G residue 61 VAL Chi-restraints excluded: chain G residue 116 ASP Chi-restraints excluded: chain G residue 156 MET Chi-restraints excluded: chain G residue 175 LEU Chi-restraints excluded: chain G residue 240 GLU Chi-restraints excluded: chain G residue 262 ASP Chi-restraints excluded: chain G residue 264 ILE Chi-restraints excluded: chain G residue 271 LEU Chi-restraints excluded: chain G residue 273 VAL Chi-restraints excluded: chain G residue 278 VAL Chi-restraints excluded: chain G residue 321 THR Chi-restraints excluded: chain G residue 354 ILE Chi-restraints excluded: chain G residue 390 LEU Chi-restraints excluded: chain G residue 416 VAL Chi-restraints excluded: chain G residue 478 ASP Chi-restraints excluded: chain G residue 492 MET Chi-restraints excluded: chain G residue 501 LEU Chi-restraints excluded: chain G residue 546 ASP Chi-restraints excluded: chain G residue 619 LEU Chi-restraints excluded: chain G residue 694 PHE Chi-restraints excluded: chain G residue 705 MET Chi-restraints excluded: chain G residue 742 VAL Chi-restraints excluded: chain H residue 61 VAL Chi-restraints excluded: chain H residue 72 LYS Chi-restraints excluded: chain H residue 121 ASP Chi-restraints excluded: chain H residue 150 THR Chi-restraints excluded: chain H residue 271 LEU Chi-restraints excluded: chain H residue 327 LEU Chi-restraints excluded: chain H residue 328 THR Chi-restraints excluded: chain H residue 337 LEU Chi-restraints excluded: chain H residue 355 LEU Chi-restraints excluded: chain H residue 376 VAL Chi-restraints excluded: chain H residue 438 VAL Chi-restraints excluded: chain H residue 445 THR Chi-restraints excluded: chain H residue 466 VAL Chi-restraints excluded: chain H residue 483 ILE Chi-restraints excluded: chain H residue 493 THR Chi-restraints excluded: chain H residue 525 VAL Chi-restraints excluded: chain H residue 557 ILE Chi-restraints excluded: chain H residue 592 MET Chi-restraints excluded: chain H residue 699 LEU Chi-restraints excluded: chain H residue 710 LEU Chi-restraints excluded: chain H residue 794 VAL Chi-restraints excluded: chain I residue 15 THR Chi-restraints excluded: chain I residue 21 ASP Chi-restraints excluded: chain I residue 94 VAL Chi-restraints excluded: chain I residue 121 ASP Chi-restraints excluded: chain I residue 150 THR Chi-restraints excluded: chain I residue 236 ILE Chi-restraints excluded: chain I residue 249 THR Chi-restraints excluded: chain I residue 285 SER Chi-restraints excluded: chain I residue 313 THR Chi-restraints excluded: chain I residue 321 THR Chi-restraints excluded: chain I residue 343 ILE Chi-restraints excluded: chain I residue 378 HIS Chi-restraints excluded: chain I residue 388 THR Chi-restraints excluded: chain I residue 416 VAL Chi-restraints excluded: chain I residue 457 VAL Chi-restraints excluded: chain I residue 493 THR Chi-restraints excluded: chain I residue 563 ASN Chi-restraints excluded: chain I residue 570 ASP Chi-restraints excluded: chain I residue 627 VAL Chi-restraints excluded: chain I residue 715 LEU Chi-restraints excluded: chain I residue 778 LEU Chi-restraints excluded: chain I residue 839 LEU Chi-restraints excluded: chain I residue 881 MET Chi-restraints excluded: chain J residue 74 LEU Chi-restraints excluded: chain J residue 116 ASP Chi-restraints excluded: chain J residue 120 GLU Chi-restraints excluded: chain J residue 204 VAL Chi-restraints excluded: chain J residue 227 VAL Chi-restraints excluded: chain J residue 254 VAL Chi-restraints excluded: chain J residue 327 LEU Chi-restraints excluded: chain J residue 348 MET Chi-restraints excluded: chain J residue 355 LEU Chi-restraints excluded: chain J residue 407 LEU Chi-restraints excluded: chain J residue 411 ASN Chi-restraints excluded: chain J residue 412 THR Chi-restraints excluded: chain J residue 414 VAL Chi-restraints excluded: chain J residue 417 ASN Chi-restraints excluded: chain J residue 487 THR Chi-restraints excluded: chain J residue 537 ASP Chi-restraints excluded: chain J residue 595 VAL Chi-restraints excluded: chain J residue 617 LEU Chi-restraints excluded: chain J residue 699 LEU Chi-restraints excluded: chain J residue 729 THR Chi-restraints excluded: chain J residue 777 VAL Chi-restraints excluded: chain J residue 780 THR Chi-restraints excluded: chain K residue 14 THR Chi-restraints excluded: chain K residue 94 VAL Chi-restraints excluded: chain K residue 137 ILE Chi-restraints excluded: chain K residue 216 ILE Chi-restraints excluded: chain K residue 271 LEU Chi-restraints excluded: chain K residue 312 ILE Chi-restraints excluded: chain K residue 313 THR Chi-restraints excluded: chain K residue 321 THR Chi-restraints excluded: chain K residue 326 ILE Chi-restraints excluded: chain K residue 328 THR Chi-restraints excluded: chain K residue 347 LEU Chi-restraints excluded: chain K residue 379 LEU Chi-restraints excluded: chain K residue 388 THR Chi-restraints excluded: chain K residue 415 GLN Chi-restraints excluded: chain K residue 447 THR Chi-restraints excluded: chain K residue 563 ASN Chi-restraints excluded: chain K residue 627 VAL Chi-restraints excluded: chain K residue 641 LEU Chi-restraints excluded: chain K residue 710 LEU Chi-restraints excluded: chain K residue 768 ASP Chi-restraints excluded: chain K residue 772 VAL Chi-restraints excluded: chain K residue 835 THR Chi-restraints excluded: chain K residue 884 MET Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1001 random chunks: chunk 325 optimal weight: 4.9990 chunk 871 optimal weight: 20.0000 chunk 191 optimal weight: 2.9990 chunk 568 optimal weight: 4.9990 chunk 238 optimal weight: 20.0000 chunk 968 optimal weight: 6.9990 chunk 803 optimal weight: 8.9990 chunk 448 optimal weight: 8.9990 chunk 80 optimal weight: 20.0000 chunk 320 optimal weight: 8.9990 chunk 508 optimal weight: 9.9990 overall best weight: 5.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 335 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 694 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 972 GLN ** A1146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 378 HIS ** B 829 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 433 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 754 ASN D 796 GLN E 532 GLN ** E 535 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 230 GLN H 588 HIS ** I 352 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 417 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 433 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8869 moved from start: 0.2768 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.060 83092 Z= 0.275 Angle : 0.579 12.758 112767 Z= 0.288 Chirality : 0.044 0.288 12608 Planarity : 0.004 0.054 14610 Dihedral : 4.379 56.714 11270 Min Nonbonded Distance : 2.095 Molprobity Statistics. All-atom Clashscore : 9.01 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.25 % Favored : 94.75 % Rotamer: Outliers : 4.02 % Allowed : 19.84 % Favored : 76.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.61 (0.08), residues: 10024 helix: -0.27 (0.08), residues: 4194 sheet: -1.47 (0.14), residues: 1271 loop : -1.65 (0.09), residues: 4559 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP I 265 HIS 0.005 0.001 HIS E 523 PHE 0.026 0.001 PHE F 34 TYR 0.023 0.001 TYR A1266 ARG 0.011 0.000 ARG B 233 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20048 Ramachandran restraints generated. 10024 Oldfield, 0 Emsley, 10024 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20048 Ramachandran restraints generated. 10024 Oldfield, 0 Emsley, 10024 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1704 residues out of total 8884 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 357 poor density : 1347 time to evaluate : 7.163 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: A 137 ASN cc_start: 0.9107 (t0) cc_final: 0.8743 (p0) REVERT: A 322 MET cc_start: 0.8573 (ttm) cc_final: 0.8270 (ttm) REVERT: A 360 TYR cc_start: 0.7610 (OUTLIER) cc_final: 0.5295 (p90) REVERT: A 363 LYS cc_start: 0.8932 (OUTLIER) cc_final: 0.7265 (mtmm) REVERT: A 415 GLU cc_start: 0.9255 (tp30) cc_final: 0.8984 (tp30) REVERT: A 427 ARG cc_start: 0.9276 (mmm160) cc_final: 0.8801 (tpp-160) REVERT: A 612 MET cc_start: 0.9069 (ttp) cc_final: 0.8763 (ttp) REVERT: A 741 LEU cc_start: 0.9307 (mt) cc_final: 0.8884 (mt) REVERT: A 745 GLU cc_start: 0.8310 (mm-30) cc_final: 0.7999 (mm-30) REVERT: A 749 GLU cc_start: 0.8757 (tm-30) cc_final: 0.8475 (tp30) REVERT: A 761 TYR cc_start: 0.8234 (m-80) cc_final: 0.7430 (m-80) REVERT: A 778 LYS cc_start: 0.9102 (mmmt) cc_final: 0.8886 (tppt) REVERT: A 834 GLU cc_start: 0.8298 (pt0) cc_final: 0.7844 (pt0) REVERT: A 853 MET cc_start: 0.8666 (mmm) cc_final: 0.8222 (mmm) REVERT: A 916 LEU cc_start: 0.9548 (mt) cc_final: 0.9345 (tp) REVERT: A 936 MET cc_start: 0.8713 (ttm) cc_final: 0.8330 (mtp) REVERT: A 940 MET cc_start: 0.9510 (tpp) cc_final: 0.9284 (tpp) REVERT: A 943 ASP cc_start: 0.8740 (m-30) cc_final: 0.8485 (m-30) REVERT: A 990 MET cc_start: 0.8665 (tmm) cc_final: 0.7843 (tmm) REVERT: A 1020 ARG cc_start: 0.7616 (tpp-160) cc_final: 0.7044 (tpp-160) REVERT: A 1047 GLU cc_start: 0.8219 (mt-10) cc_final: 0.7826 (mt-10) REVERT: A 1095 ASP cc_start: 0.9200 (OUTLIER) cc_final: 0.8561 (p0) REVERT: A 1136 ARG cc_start: 0.7883 (ptt90) cc_final: 0.7606 (ptt180) REVERT: A 1167 MET cc_start: 0.9071 (mmt) cc_final: 0.8825 (mmm) REVERT: A 1213 ASP cc_start: 0.8641 (t70) cc_final: 0.8421 (t70) REVERT: A 1254 MET cc_start: 0.9247 (ptt) cc_final: 0.8943 (ptt) REVERT: B 39 ILE cc_start: 0.9435 (OUTLIER) cc_final: 0.9062 (mt) REVERT: B 70 ASP cc_start: 0.8228 (t0) cc_final: 0.7979 (t0) REVERT: B 98 ARG cc_start: 0.8447 (mtt-85) cc_final: 0.7872 (mtp-110) REVERT: B 152 ASP cc_start: 0.7703 (p0) cc_final: 0.7427 (p0) REVERT: B 174 VAL cc_start: 0.9364 (OUTLIER) cc_final: 0.8121 (t) REVERT: B 335 GLN cc_start: 0.7399 (tm-30) cc_final: 0.7104 (tm-30) REVERT: B 712 GLU cc_start: 0.8586 (mt-10) cc_final: 0.8202 (mt-10) REVERT: B 764 ARG cc_start: 0.8345 (tpm170) cc_final: 0.8045 (tpm170) REVERT: B 807 ARG cc_start: 0.8115 (mtt180) cc_final: 0.7915 (mtt180) REVERT: B 835 THR cc_start: 0.9281 (OUTLIER) cc_final: 0.8885 (p) REVERT: C 225 GLU cc_start: 0.4394 (OUTLIER) cc_final: 0.3456 (tt0) REVERT: C 394 MET cc_start: 0.8822 (tpp) cc_final: 0.8512 (ttm) REVERT: C 481 GLU cc_start: 0.7325 (mt-10) cc_final: 0.6937 (mt-10) REVERT: C 701 ASP cc_start: 0.8753 (p0) cc_final: 0.8472 (p0) REVERT: C 848 MET cc_start: 0.9125 (mmm) cc_final: 0.8824 (mmm) REVERT: D 37 GLN cc_start: 0.9194 (mm110) cc_final: 0.8879 (mm-40) REVERT: D 316 GLN cc_start: 0.9156 (pp30) cc_final: 0.8467 (pp30) REVERT: D 500 MET cc_start: 0.9284 (tpp) cc_final: 0.8970 (tpp) REVERT: D 527 PHE cc_start: 0.8854 (OUTLIER) cc_final: 0.8530 (m-10) REVERT: D 594 GLU cc_start: 0.8149 (pm20) cc_final: 0.7884 (pm20) REVERT: D 666 MET cc_start: 0.8198 (tmm) cc_final: 0.7853 (tmm) REVERT: D 667 MET cc_start: 0.8912 (mmm) cc_final: 0.8710 (mmm) REVERT: D 807 ARG cc_start: 0.7579 (mtm-85) cc_final: 0.7372 (mtm-85) REVERT: D 835 THR cc_start: 0.9498 (OUTLIER) cc_final: 0.9153 (p) REVERT: D 856 ARG cc_start: 0.7818 (ttp-170) cc_final: 0.7025 (mpt180) REVERT: E 26 ASP cc_start: 0.7699 (m-30) cc_final: 0.7434 (m-30) REVERT: E 109 GLU cc_start: 0.8789 (tm-30) cc_final: 0.8388 (tm-30) REVERT: E 111 MET cc_start: 0.9246 (tpp) cc_final: 0.9003 (tpp) REVERT: E 229 LEU cc_start: 0.9415 (OUTLIER) cc_final: 0.9061 (tp) REVERT: E 461 GLU cc_start: 0.6136 (mm-30) cc_final: 0.5434 (pt0) REVERT: E 519 MET cc_start: 0.9113 (mmm) cc_final: 0.8648 (tpp) REVERT: E 603 TYR cc_start: 0.9421 (t80) cc_final: 0.9113 (t80) REVERT: E 643 ASP cc_start: 0.8509 (t70) cc_final: 0.8013 (t0) REVERT: E 720 ARG cc_start: 0.8678 (ttp-110) cc_final: 0.7869 (ttp-110) REVERT: E 881 MET cc_start: 0.8864 (mmm) cc_final: 0.8490 (mmm) REVERT: F 180 ARG cc_start: 0.8264 (ttm110) cc_final: 0.8001 (ttm110) REVERT: F 184 GLN cc_start: 0.9275 (tp40) cc_final: 0.8673 (tm-30) REVERT: F 240 GLU cc_start: 0.7666 (tm-30) cc_final: 0.7350 (tm-30) REVERT: F 291 MET cc_start: 0.8723 (tpp) cc_final: 0.8423 (mmm) REVERT: F 394 MET cc_start: 0.7863 (ttp) cc_final: 0.7572 (ttp) REVERT: F 638 LYS cc_start: 0.8986 (tppt) cc_final: 0.8762 (tptt) REVERT: F 666 MET cc_start: 0.8235 (ppp) cc_final: 0.7683 (tmm) REVERT: F 732 LEU cc_start: 0.9450 (mt) cc_final: 0.9096 (mp) REVERT: F 733 GLU cc_start: 0.5832 (tm-30) cc_final: 0.5624 (tm-30) REVERT: F 755 MET cc_start: 0.8814 (mmm) cc_final: 0.8600 (mmm) REVERT: F 786 TYR cc_start: 0.8555 (m-80) cc_final: 0.7613 (m-10) REVERT: G 77 GLU cc_start: 0.8452 (tp30) cc_final: 0.8176 (tp30) REVERT: G 95 MET cc_start: 0.8653 (mtp) cc_final: 0.8158 (ttm) REVERT: G 169 LYS cc_start: 0.9537 (mptt) cc_final: 0.9201 (mmtm) REVERT: G 359 ILE cc_start: 0.9026 (mm) cc_final: 0.8785 (mm) REVERT: G 379 LEU cc_start: 0.9456 (OUTLIER) cc_final: 0.9230 (pp) REVERT: G 394 MET cc_start: 0.8899 (tpp) cc_final: 0.8584 (tpp) REVERT: G 461 GLU cc_start: 0.5027 (mm-30) cc_final: 0.4024 (mm-30) REVERT: G 484 ASN cc_start: 0.8680 (t0) cc_final: 0.8471 (t0) REVERT: G 499 GLU cc_start: 0.8565 (mm-30) cc_final: 0.7871 (mm-30) REVERT: G 524 MET cc_start: 0.8565 (mtm) cc_final: 0.8099 (mtm) REVERT: G 694 PHE cc_start: 0.9081 (OUTLIER) cc_final: 0.8208 (m-80) REVERT: G 705 MET cc_start: 0.9044 (OUTLIER) cc_final: 0.8734 (ttp) REVERT: G 769 ASP cc_start: 0.8862 (t0) cc_final: 0.8578 (t0) REVERT: G 770 ASP cc_start: 0.8686 (m-30) cc_final: 0.8167 (m-30) REVERT: G 882 ARG cc_start: 0.8647 (mtm180) cc_final: 0.8173 (ptm160) REVERT: H 51 MET cc_start: 0.9028 (mmp) cc_final: 0.8820 (mmm) REVERT: H 121 ASP cc_start: 0.9138 (OUTLIER) cc_final: 0.8567 (p0) REVERT: H 337 LEU cc_start: 0.9461 (OUTLIER) cc_final: 0.9131 (tt) REVERT: H 355 LEU cc_start: 0.9237 (OUTLIER) cc_final: 0.8937 (pp) REVERT: H 371 MET cc_start: 0.8893 (mtt) cc_final: 0.8526 (mtt) REVERT: H 471 TYR cc_start: 0.7708 (t80) cc_final: 0.7226 (t80) REVERT: H 685 GLU cc_start: 0.7927 (tp30) cc_final: 0.7415 (tp30) REVERT: H 699 LEU cc_start: 0.9366 (OUTLIER) cc_final: 0.8651 (pp) REVERT: H 723 GLN cc_start: 0.9047 (tp40) cc_final: 0.8732 (tm-30) REVERT: H 731 MET cc_start: 0.9046 (tpp) cc_final: 0.8735 (ttt) REVERT: H 764 ARG cc_start: 0.8777 (ttp80) cc_final: 0.8259 (tmm-80) REVERT: H 769 ASP cc_start: 0.8919 (t0) cc_final: 0.8547 (t70) REVERT: H 778 LEU cc_start: 0.8837 (mt) cc_final: 0.8142 (mt) REVERT: H 786 TYR cc_start: 0.9024 (m-80) cc_final: 0.8801 (m-80) REVERT: H 881 MET cc_start: 0.8694 (mmm) cc_final: 0.8451 (mmm) REVERT: I 51 MET cc_start: 0.8569 (tmm) cc_final: 0.8300 (tmm) REVERT: I 193 GLU cc_start: 0.6443 (tt0) cc_final: 0.6052 (tt0) REVERT: I 478 ASP cc_start: 0.7879 (t70) cc_final: 0.7598 (t70) REVERT: I 519 MET cc_start: 0.8822 (mmm) cc_final: 0.8535 (tpp) REVERT: I 628 LEU cc_start: 0.9457 (mm) cc_final: 0.9136 (mt) REVERT: I 686 GLU cc_start: 0.8207 (tp30) cc_final: 0.7774 (tp30) REVERT: I 702 GLN cc_start: 0.8845 (mt0) cc_final: 0.8569 (mp10) REVERT: I 774 PHE cc_start: 0.9419 (m-80) cc_final: 0.9091 (m-80) REVERT: I 839 LEU cc_start: 0.9037 (OUTLIER) cc_final: 0.8627 (pp) REVERT: I 892 MET cc_start: 0.8602 (tpp) cc_final: 0.8392 (ttt) REVERT: J 70 ASP cc_start: 0.8763 (t70) cc_final: 0.8197 (t0) REVERT: J 407 LEU cc_start: 0.9426 (OUTLIER) cc_final: 0.9218 (pp) REVERT: J 411 ASN cc_start: 0.8969 (OUTLIER) cc_final: 0.8531 (p0) REVERT: J 699 LEU cc_start: 0.9423 (OUTLIER) cc_final: 0.9163 (pp) REVERT: J 733 GLU cc_start: 0.8635 (mm-30) cc_final: 0.8397 (tm-30) REVERT: J 769 ASP cc_start: 0.8688 (t0) cc_final: 0.8369 (t0) REVERT: J 848 MET cc_start: 0.8633 (mmm) cc_final: 0.8301 (mmt) REVERT: K 51 MET cc_start: 0.8277 (tmm) cc_final: 0.8068 (tmm) REVERT: K 116 ASP cc_start: 0.8563 (t70) cc_final: 0.8340 (t0) REVERT: K 216 ILE cc_start: 0.9513 (OUTLIER) cc_final: 0.9295 (mp) REVERT: K 259 ARG cc_start: 0.8296 (ttt-90) cc_final: 0.8052 (ttp80) REVERT: K 265 TRP cc_start: 0.9220 (m-10) cc_final: 0.8858 (m-10) REVERT: K 379 LEU cc_start: 0.9315 (OUTLIER) cc_final: 0.8934 (pp) REVERT: K 447 THR cc_start: 0.9195 (OUTLIER) cc_final: 0.8965 (m) REVERT: K 461 GLU cc_start: 0.5494 (mm-30) cc_final: 0.5237 (mm-30) REVERT: K 484 ASN cc_start: 0.8901 (t0) cc_final: 0.8634 (t0) REVERT: K 710 LEU cc_start: 0.9070 (OUTLIER) cc_final: 0.8829 (mm) REVERT: K 786 TYR cc_start: 0.8794 (m-80) cc_final: 0.8315 (m-80) REVERT: K 881 MET cc_start: 0.9211 (mmm) cc_final: 0.8744 (mmm) REVERT: K 892 MET cc_start: 0.8451 (ttp) cc_final: 0.8239 (ttp) outliers start: 357 outliers final: 271 residues processed: 1582 average time/residue: 0.7249 time to fit residues: 1986.8191 Evaluate side-chains 1602 residues out of total 8884 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 296 poor density : 1306 time to evaluate : 7.169 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 108 LEU Chi-restraints excluded: chain A residue 144 ASP Chi-restraints excluded: chain A residue 149 VAL Chi-restraints excluded: chain A residue 201 THR Chi-restraints excluded: chain A residue 299 LYS Chi-restraints excluded: chain A residue 352 LYS Chi-restraints excluded: chain A residue 360 TYR Chi-restraints excluded: chain A residue 363 LYS Chi-restraints excluded: chain A residue 373 LEU Chi-restraints excluded: chain A residue 386 TRP Chi-restraints excluded: chain A residue 387 VAL Chi-restraints excluded: chain A residue 436 ASP Chi-restraints excluded: chain A residue 481 LEU Chi-restraints excluded: chain A residue 496 LEU Chi-restraints excluded: chain A residue 501 ASN Chi-restraints excluded: chain A residue 522 ILE Chi-restraints excluded: chain A residue 534 LEU Chi-restraints excluded: chain A residue 540 LEU Chi-restraints excluded: chain A residue 550 ILE Chi-restraints excluded: chain A residue 558 ILE Chi-restraints excluded: chain A residue 562 VAL Chi-restraints excluded: chain A residue 594 ILE Chi-restraints excluded: chain A residue 657 LEU Chi-restraints excluded: chain A residue 728 LEU Chi-restraints excluded: chain A residue 760 GLN Chi-restraints excluded: chain A residue 762 VAL Chi-restraints excluded: chain A residue 885 THR Chi-restraints excluded: chain A residue 886 ILE Chi-restraints excluded: chain A residue 903 ASP Chi-restraints excluded: chain A residue 972 GLN Chi-restraints excluded: chain A residue 1034 SER Chi-restraints excluded: chain A residue 1052 LEU Chi-restraints excluded: chain A residue 1095 ASP Chi-restraints excluded: chain A residue 1145 LEU Chi-restraints excluded: chain A residue 1157 VAL Chi-restraints excluded: chain A residue 1194 LEU Chi-restraints excluded: chain A residue 1209 VAL Chi-restraints excluded: chain A residue 1238 THR Chi-restraints excluded: chain A residue 1258 VAL Chi-restraints excluded: chain B residue 33 VAL Chi-restraints excluded: chain B residue 39 ILE Chi-restraints excluded: chain B residue 40 MET Chi-restraints excluded: chain B residue 57 VAL Chi-restraints excluded: chain B residue 61 VAL Chi-restraints excluded: chain B residue 94 VAL Chi-restraints excluded: chain B residue 174 VAL Chi-restraints excluded: chain B residue 187 LEU Chi-restraints excluded: chain B residue 224 ILE Chi-restraints excluded: chain B residue 227 VAL Chi-restraints excluded: chain B residue 254 VAL Chi-restraints excluded: chain B residue 271 LEU Chi-restraints excluded: chain B residue 293 ILE Chi-restraints excluded: chain B residue 328 THR Chi-restraints excluded: chain B residue 355 LEU Chi-restraints excluded: chain B residue 407 LEU Chi-restraints excluded: chain B residue 409 MET Chi-restraints excluded: chain B residue 421 THR Chi-restraints excluded: chain B residue 445 THR Chi-restraints excluded: chain B residue 493 THR Chi-restraints excluded: chain B residue 571 VAL Chi-restraints excluded: chain B residue 655 SER Chi-restraints excluded: chain B residue 656 HIS Chi-restraints excluded: chain B residue 672 LEU Chi-restraints excluded: chain B residue 718 ILE Chi-restraints excluded: chain B residue 724 GLU Chi-restraints excluded: chain B residue 777 VAL Chi-restraints excluded: chain B residue 780 THR Chi-restraints excluded: chain B residue 781 VAL Chi-restraints excluded: chain B residue 792 ASP Chi-restraints excluded: chain B residue 835 THR Chi-restraints excluded: chain B residue 848 MET Chi-restraints excluded: chain B residue 853 ILE Chi-restraints excluded: chain B residue 875 VAL Chi-restraints excluded: chain C residue 117 VAL Chi-restraints excluded: chain C residue 166 VAL Chi-restraints excluded: chain C residue 171 VAL Chi-restraints excluded: chain C residue 204 VAL Chi-restraints excluded: chain C residue 225 GLU Chi-restraints excluded: chain C residue 249 THR Chi-restraints excluded: chain C residue 326 ILE Chi-restraints excluded: chain C residue 378 HIS Chi-restraints excluded: chain C residue 379 LEU Chi-restraints excluded: chain C residue 388 THR Chi-restraints excluded: chain C residue 390 LEU Chi-restraints excluded: chain C residue 406 LEU Chi-restraints excluded: chain C residue 456 ASP Chi-restraints excluded: chain C residue 466 VAL Chi-restraints excluded: chain C residue 477 ILE Chi-restraints excluded: chain C residue 487 THR Chi-restraints excluded: chain C residue 492 MET Chi-restraints excluded: chain C residue 510 ASP Chi-restraints excluded: chain C residue 519 MET Chi-restraints excluded: chain C residue 563 ASN Chi-restraints excluded: chain C residue 661 ILE Chi-restraints excluded: chain C residue 696 ASP Chi-restraints excluded: chain C residue 703 VAL Chi-restraints excluded: chain C residue 742 VAL Chi-restraints excluded: chain C residue 778 LEU Chi-restraints excluded: chain C residue 870 LEU Chi-restraints excluded: chain C residue 890 LEU Chi-restraints excluded: chain C residue 900 THR Chi-restraints excluded: chain D residue 121 ASP Chi-restraints excluded: chain D residue 171 VAL Chi-restraints excluded: chain D residue 204 VAL Chi-restraints excluded: chain D residue 271 LEU Chi-restraints excluded: chain D residue 326 ILE Chi-restraints excluded: chain D residue 355 LEU Chi-restraints excluded: chain D residue 357 LEU Chi-restraints excluded: chain D residue 375 VAL Chi-restraints excluded: chain D residue 391 THR Chi-restraints excluded: chain D residue 407 LEU Chi-restraints excluded: chain D residue 455 ILE Chi-restraints excluded: chain D residue 527 PHE Chi-restraints excluded: chain D residue 565 ASP Chi-restraints excluded: chain D residue 755 MET Chi-restraints excluded: chain D residue 835 THR Chi-restraints excluded: chain D residue 840 VAL Chi-restraints excluded: chain D residue 847 THR Chi-restraints excluded: chain D residue 848 MET Chi-restraints excluded: chain D residue 857 ILE Chi-restraints excluded: chain D residue 884 MET Chi-restraints excluded: chain E residue 12 ILE Chi-restraints excluded: chain E residue 15 THR Chi-restraints excluded: chain E residue 21 ASP Chi-restraints excluded: chain E residue 56 GLU Chi-restraints excluded: chain E residue 95 MET Chi-restraints excluded: chain E residue 117 VAL Chi-restraints excluded: chain E residue 174 VAL Chi-restraints excluded: chain E residue 229 LEU Chi-restraints excluded: chain E residue 266 VAL Chi-restraints excluded: chain E residue 271 LEU Chi-restraints excluded: chain E residue 315 THR Chi-restraints excluded: chain E residue 320 THR Chi-restraints excluded: chain E residue 354 ILE Chi-restraints excluded: chain E residue 359 ILE Chi-restraints excluded: chain E residue 388 THR Chi-restraints excluded: chain E residue 406 LEU Chi-restraints excluded: chain E residue 415 GLN Chi-restraints excluded: chain E residue 492 MET Chi-restraints excluded: chain E residue 504 LEU Chi-restraints excluded: chain E residue 510 ASP Chi-restraints excluded: chain E residue 627 VAL Chi-restraints excluded: chain E residue 715 LEU Chi-restraints excluded: chain E residue 900 THR Chi-restraints excluded: chain F residue 94 VAL Chi-restraints excluded: chain F residue 163 VAL Chi-restraints excluded: chain F residue 182 MET Chi-restraints excluded: chain F residue 229 LEU Chi-restraints excluded: chain F residue 271 LEU Chi-restraints excluded: chain F residue 321 THR Chi-restraints excluded: chain F residue 327 LEU Chi-restraints excluded: chain F residue 331 THR Chi-restraints excluded: chain F residue 391 THR Chi-restraints excluded: chain F residue 407 LEU Chi-restraints excluded: chain F residue 408 TYR Chi-restraints excluded: chain F residue 412 THR Chi-restraints excluded: chain F residue 445 THR Chi-restraints excluded: chain F residue 487 THR Chi-restraints excluded: chain F residue 662 ASN Chi-restraints excluded: chain F residue 699 LEU Chi-restraints excluded: chain F residue 780 THR Chi-restraints excluded: chain F residue 814 THR Chi-restraints excluded: chain G residue 21 ASP Chi-restraints excluded: chain G residue 57 VAL Chi-restraints excluded: chain G residue 61 VAL Chi-restraints excluded: chain G residue 116 ASP Chi-restraints excluded: chain G residue 156 MET Chi-restraints excluded: chain G residue 175 LEU Chi-restraints excluded: chain G residue 240 GLU Chi-restraints excluded: chain G residue 262 ASP Chi-restraints excluded: chain G residue 264 ILE Chi-restraints excluded: chain G residue 271 LEU Chi-restraints excluded: chain G residue 273 VAL Chi-restraints excluded: chain G residue 278 VAL Chi-restraints excluded: chain G residue 321 THR Chi-restraints excluded: chain G residue 354 ILE Chi-restraints excluded: chain G residue 379 LEU Chi-restraints excluded: chain G residue 390 LEU Chi-restraints excluded: chain G residue 416 VAL Chi-restraints excluded: chain G residue 492 MET Chi-restraints excluded: chain G residue 493 THR Chi-restraints excluded: chain G residue 501 LEU Chi-restraints excluded: chain G residue 546 ASP Chi-restraints excluded: chain G residue 619 LEU Chi-restraints excluded: chain G residue 694 PHE Chi-restraints excluded: chain G residue 705 MET Chi-restraints excluded: chain G residue 742 VAL Chi-restraints excluded: chain G residue 777 VAL Chi-restraints excluded: chain G residue 837 ASP Chi-restraints excluded: chain G residue 847 THR Chi-restraints excluded: chain H residue 61 VAL Chi-restraints excluded: chain H residue 72 LYS Chi-restraints excluded: chain H residue 121 ASP Chi-restraints excluded: chain H residue 150 THR Chi-restraints excluded: chain H residue 174 VAL Chi-restraints excluded: chain H residue 271 LEU Chi-restraints excluded: chain H residue 327 LEU Chi-restraints excluded: chain H residue 328 THR Chi-restraints excluded: chain H residue 337 LEU Chi-restraints excluded: chain H residue 355 LEU Chi-restraints excluded: chain H residue 376 VAL Chi-restraints excluded: chain H residue 438 VAL Chi-restraints excluded: chain H residue 445 THR Chi-restraints excluded: chain H residue 466 VAL Chi-restraints excluded: chain H residue 483 ILE Chi-restraints excluded: chain H residue 493 THR Chi-restraints excluded: chain H residue 525 VAL Chi-restraints excluded: chain H residue 557 ILE Chi-restraints excluded: chain H residue 592 MET Chi-restraints excluded: chain H residue 699 LEU Chi-restraints excluded: chain H residue 705 MET Chi-restraints excluded: chain H residue 794 VAL Chi-restraints excluded: chain I residue 15 THR Chi-restraints excluded: chain I residue 21 ASP Chi-restraints excluded: chain I residue 94 VAL Chi-restraints excluded: chain I residue 121 ASP Chi-restraints excluded: chain I residue 150 THR Chi-restraints excluded: chain I residue 236 ILE Chi-restraints excluded: chain I residue 249 THR Chi-restraints excluded: chain I residue 285 SER Chi-restraints excluded: chain I residue 313 THR Chi-restraints excluded: chain I residue 314 LEU Chi-restraints excluded: chain I residue 321 THR Chi-restraints excluded: chain I residue 331 THR Chi-restraints excluded: chain I residue 343 ILE Chi-restraints excluded: chain I residue 378 HIS Chi-restraints excluded: chain I residue 388 THR Chi-restraints excluded: chain I residue 416 VAL Chi-restraints excluded: chain I residue 457 VAL Chi-restraints excluded: chain I residue 563 ASN Chi-restraints excluded: chain I residue 570 ASP Chi-restraints excluded: chain I residue 583 SER Chi-restraints excluded: chain I residue 627 VAL Chi-restraints excluded: chain I residue 715 LEU Chi-restraints excluded: chain I residue 778 LEU Chi-restraints excluded: chain I residue 819 THR Chi-restraints excluded: chain I residue 839 LEU Chi-restraints excluded: chain I residue 881 MET Chi-restraints excluded: chain J residue 74 LEU Chi-restraints excluded: chain J residue 116 ASP Chi-restraints excluded: chain J residue 120 GLU Chi-restraints excluded: chain J residue 204 VAL Chi-restraints excluded: chain J residue 227 VAL Chi-restraints excluded: chain J residue 254 VAL Chi-restraints excluded: chain J residue 271 LEU Chi-restraints excluded: chain J residue 313 THR Chi-restraints excluded: chain J residue 327 LEU Chi-restraints excluded: chain J residue 331 THR Chi-restraints excluded: chain J residue 355 LEU Chi-restraints excluded: chain J residue 371 MET Chi-restraints excluded: chain J residue 404 ASP Chi-restraints excluded: chain J residue 407 LEU Chi-restraints excluded: chain J residue 411 ASN Chi-restraints excluded: chain J residue 412 THR Chi-restraints excluded: chain J residue 414 VAL Chi-restraints excluded: chain J residue 417 ASN Chi-restraints excluded: chain J residue 487 THR Chi-restraints excluded: chain J residue 493 THR Chi-restraints excluded: chain J residue 537 ASP Chi-restraints excluded: chain J residue 595 VAL Chi-restraints excluded: chain J residue 617 LEU Chi-restraints excluded: chain J residue 662 ASN Chi-restraints excluded: chain J residue 699 LEU Chi-restraints excluded: chain J residue 729 THR Chi-restraints excluded: chain J residue 766 MET Chi-restraints excluded: chain J residue 777 VAL Chi-restraints excluded: chain J residue 780 THR Chi-restraints excluded: chain J residue 819 THR Chi-restraints excluded: chain K residue 14 THR Chi-restraints excluded: chain K residue 94 VAL Chi-restraints excluded: chain K residue 121 ASP Chi-restraints excluded: chain K residue 137 ILE Chi-restraints excluded: chain K residue 174 VAL Chi-restraints excluded: chain K residue 216 ILE Chi-restraints excluded: chain K residue 271 LEU Chi-restraints excluded: chain K residue 312 ILE Chi-restraints excluded: chain K residue 313 THR Chi-restraints excluded: chain K residue 321 THR Chi-restraints excluded: chain K residue 326 ILE Chi-restraints excluded: chain K residue 328 THR Chi-restraints excluded: chain K residue 343 ILE Chi-restraints excluded: chain K residue 347 LEU Chi-restraints excluded: chain K residue 379 LEU Chi-restraints excluded: chain K residue 388 THR Chi-restraints excluded: chain K residue 415 GLN Chi-restraints excluded: chain K residue 447 THR Chi-restraints excluded: chain K residue 563 ASN Chi-restraints excluded: chain K residue 583 SER Chi-restraints excluded: chain K residue 627 VAL Chi-restraints excluded: chain K residue 641 LEU Chi-restraints excluded: chain K residue 672 LEU Chi-restraints excluded: chain K residue 710 LEU Chi-restraints excluded: chain K residue 768 ASP Chi-restraints excluded: chain K residue 772 VAL Chi-restraints excluded: chain K residue 835 THR Chi-restraints excluded: chain K residue 890 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1001 random chunks: chunk 933 optimal weight: 10.0000 chunk 109 optimal weight: 10.0000 chunk 551 optimal weight: 10.0000 chunk 707 optimal weight: 0.0970 chunk 547 optimal weight: 0.2980 chunk 815 optimal weight: 30.0000 chunk 540 optimal weight: 10.0000 chunk 964 optimal weight: 6.9990 chunk 603 optimal weight: 0.9990 chunk 588 optimal weight: 9.9990 chunk 445 optimal weight: 20.0000 overall best weight: 3.6784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 335 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 694 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 863 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1299 ASN ** B 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 829 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 411 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 433 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 796 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 535 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 378 HIS F 829 ASN ** G 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 244 HIS ** I 352 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 270 GLN ** J 417 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 433 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 562 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8851 moved from start: 0.2876 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 83092 Z= 0.201 Angle : 0.558 12.188 112767 Z= 0.276 Chirality : 0.043 0.285 12608 Planarity : 0.004 0.051 14610 Dihedral : 4.293 56.537 11270 Min Nonbonded Distance : 2.083 Molprobity Statistics. All-atom Clashscore : 8.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.77 % Favored : 95.23 % Rotamer: Outliers : 3.74 % Allowed : 20.51 % Favored : 75.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.39 (0.08), residues: 10024 helix: -0.01 (0.08), residues: 4159 sheet: -1.40 (0.14), residues: 1283 loop : -1.59 (0.09), residues: 4582 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP I 265 HIS 0.006 0.001 HIS K 523 PHE 0.019 0.001 PHE B 439 TYR 0.024 0.001 TYR A1266 ARG 0.011 0.000 ARG B 233 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20048 Ramachandran restraints generated. 10024 Oldfield, 0 Emsley, 10024 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20048 Ramachandran restraints generated. 10024 Oldfield, 0 Emsley, 10024 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1738 residues out of total 8884 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 332 poor density : 1406 time to evaluate : 7.203 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: A 137 ASN cc_start: 0.9064 (t0) cc_final: 0.8725 (p0) REVERT: A 322 MET cc_start: 0.8556 (ttm) cc_final: 0.8268 (ttm) REVERT: A 360 TYR cc_start: 0.7583 (OUTLIER) cc_final: 0.5321 (p90) REVERT: A 363 LYS cc_start: 0.9021 (OUTLIER) cc_final: 0.7569 (mtmm) REVERT: A 427 ARG cc_start: 0.9213 (mmm160) cc_final: 0.8741 (tpp-160) REVERT: A 612 MET cc_start: 0.9067 (ttp) cc_final: 0.8809 (ttp) REVERT: A 741 LEU cc_start: 0.9305 (mt) cc_final: 0.8830 (mt) REVERT: A 745 GLU cc_start: 0.8291 (mm-30) cc_final: 0.7947 (mm-30) REVERT: A 749 GLU cc_start: 0.8769 (tm-30) cc_final: 0.8482 (tp30) REVERT: A 761 TYR cc_start: 0.8160 (m-80) cc_final: 0.7387 (m-80) REVERT: A 778 LYS cc_start: 0.9111 (mmmt) cc_final: 0.8891 (tppt) REVERT: A 834 GLU cc_start: 0.8310 (pt0) cc_final: 0.7807 (pt0) REVERT: A 853 MET cc_start: 0.8587 (mmm) cc_final: 0.8166 (mmm) REVERT: A 943 ASP cc_start: 0.8757 (m-30) cc_final: 0.6984 (m-30) REVERT: A 990 MET cc_start: 0.8626 (tmm) cc_final: 0.7806 (tmm) REVERT: A 1020 ARG cc_start: 0.7591 (tpp-160) cc_final: 0.7017 (tpp-160) REVERT: A 1047 GLU cc_start: 0.8290 (mt-10) cc_final: 0.7902 (mt-10) REVERT: A 1095 ASP cc_start: 0.9180 (OUTLIER) cc_final: 0.8526 (p0) REVERT: A 1167 MET cc_start: 0.9043 (mmt) cc_final: 0.8803 (mmm) REVERT: A 1236 TYR cc_start: 0.9220 (t80) cc_final: 0.7960 (t80) REVERT: A 1254 MET cc_start: 0.9161 (ptt) cc_final: 0.8912 (ptp) REVERT: B 39 ILE cc_start: 0.9440 (OUTLIER) cc_final: 0.9088 (mt) REVERT: B 98 ARG cc_start: 0.8435 (mtt-85) cc_final: 0.7887 (mtp-110) REVERT: B 152 ASP cc_start: 0.7669 (p0) cc_final: 0.7392 (p0) REVERT: B 174 VAL cc_start: 0.9368 (OUTLIER) cc_final: 0.8151 (t) REVERT: B 335 GLN cc_start: 0.7310 (tm-30) cc_final: 0.7030 (tm-30) REVERT: B 712 GLU cc_start: 0.8647 (mt-10) cc_final: 0.8261 (mt-10) REVERT: B 764 ARG cc_start: 0.8351 (tpm170) cc_final: 0.8056 (tpm170) REVERT: B 835 THR cc_start: 0.9273 (OUTLIER) cc_final: 0.8884 (p) REVERT: C 225 GLU cc_start: 0.4707 (OUTLIER) cc_final: 0.3740 (tt0) REVERT: C 481 GLU cc_start: 0.7271 (mt-10) cc_final: 0.6872 (mt-10) REVERT: C 701 ASP cc_start: 0.8725 (p0) cc_final: 0.8447 (p0) REVERT: C 848 MET cc_start: 0.9167 (mmm) cc_final: 0.8879 (mmm) REVERT: C 859 GLU cc_start: 0.8683 (mm-30) cc_final: 0.8385 (mm-30) REVERT: D 37 GLN cc_start: 0.9206 (mm110) cc_final: 0.8941 (mm-40) REVERT: D 316 GLN cc_start: 0.9143 (pp30) cc_final: 0.8455 (pp30) REVERT: D 500 MET cc_start: 0.9303 (tpp) cc_final: 0.8992 (tpp) REVERT: D 527 PHE cc_start: 0.8795 (OUTLIER) cc_final: 0.8459 (m-10) REVERT: D 666 MET cc_start: 0.8215 (tmm) cc_final: 0.7856 (tmm) REVERT: D 667 MET cc_start: 0.8900 (mmm) cc_final: 0.8695 (mmm) REVERT: D 807 ARG cc_start: 0.7818 (mtm-85) cc_final: 0.7608 (mtt180) REVERT: D 835 THR cc_start: 0.9493 (OUTLIER) cc_final: 0.9146 (p) REVERT: D 856 ARG cc_start: 0.7860 (ttp-170) cc_final: 0.7069 (mpt180) REVERT: E 26 ASP cc_start: 0.7695 (m-30) cc_final: 0.7447 (m-30) REVERT: E 109 GLU cc_start: 0.8752 (tm-30) cc_final: 0.8342 (tm-30) REVERT: E 111 MET cc_start: 0.9233 (tpp) cc_final: 0.8995 (tpp) REVERT: E 229 LEU cc_start: 0.9382 (OUTLIER) cc_final: 0.9025 (tp) REVERT: E 461 GLU cc_start: 0.6103 (mm-30) cc_final: 0.5415 (pt0) REVERT: E 519 MET cc_start: 0.9087 (mmm) cc_final: 0.8595 (tpp) REVERT: E 603 TYR cc_start: 0.9406 (t80) cc_final: 0.9079 (t80) REVERT: E 643 ASP cc_start: 0.8514 (t70) cc_final: 0.8019 (t0) REVERT: E 681 LEU cc_start: 0.9648 (tp) cc_final: 0.9382 (tt) REVERT: E 881 MET cc_start: 0.8827 (mmm) cc_final: 0.8439 (mmm) REVERT: F 180 ARG cc_start: 0.8276 (ttm110) cc_final: 0.8000 (ttm110) REVERT: F 184 GLN cc_start: 0.9262 (tp40) cc_final: 0.8644 (tm-30) REVERT: F 240 GLU cc_start: 0.7701 (tm-30) cc_final: 0.7359 (tm-30) REVERT: F 291 MET cc_start: 0.8693 (tpp) cc_final: 0.8399 (mmm) REVERT: F 638 LYS cc_start: 0.8971 (tppt) cc_final: 0.8733 (tptt) REVERT: F 666 MET cc_start: 0.8353 (ppp) cc_final: 0.7811 (tmm) REVERT: F 732 LEU cc_start: 0.9452 (mt) cc_final: 0.9129 (mp) REVERT: F 755 MET cc_start: 0.8790 (mmm) cc_final: 0.8586 (mmm) REVERT: F 786 TYR cc_start: 0.8493 (m-80) cc_final: 0.7601 (m-10) REVERT: G 77 GLU cc_start: 0.8446 (tp30) cc_final: 0.8151 (tp30) REVERT: G 95 MET cc_start: 0.8648 (mtp) cc_final: 0.8143 (ttm) REVERT: G 166 VAL cc_start: 0.9492 (t) cc_final: 0.9272 (m) REVERT: G 169 LYS cc_start: 0.9520 (mptt) cc_final: 0.9197 (mmtm) REVERT: G 379 LEU cc_start: 0.9447 (OUTLIER) cc_final: 0.9210 (pp) REVERT: G 394 MET cc_start: 0.8862 (tpp) cc_final: 0.8551 (tpp) REVERT: G 461 GLU cc_start: 0.4970 (mm-30) cc_final: 0.3986 (mm-30) REVERT: G 484 ASN cc_start: 0.8681 (t0) cc_final: 0.8478 (t0) REVERT: G 499 GLU cc_start: 0.8521 (mm-30) cc_final: 0.7843 (mm-30) REVERT: G 524 MET cc_start: 0.8537 (mtm) cc_final: 0.8212 (mtm) REVERT: G 694 PHE cc_start: 0.9051 (OUTLIER) cc_final: 0.8185 (m-80) REVERT: G 705 MET cc_start: 0.9018 (OUTLIER) cc_final: 0.8694 (ttp) REVERT: G 731 MET cc_start: 0.9299 (tpt) cc_final: 0.9008 (tpp) REVERT: G 769 ASP cc_start: 0.8893 (t0) cc_final: 0.8568 (t0) REVERT: G 770 ASP cc_start: 0.8684 (m-30) cc_final: 0.8192 (m-30) REVERT: G 882 ARG cc_start: 0.8627 (mtm180) cc_final: 0.8174 (ptm160) REVERT: H 121 ASP cc_start: 0.9133 (OUTLIER) cc_final: 0.8540 (p0) REVERT: H 355 LEU cc_start: 0.9186 (OUTLIER) cc_final: 0.8890 (pp) REVERT: H 371 MET cc_start: 0.8865 (mtt) cc_final: 0.8491 (mtt) REVERT: H 685 GLU cc_start: 0.7886 (tp30) cc_final: 0.7377 (tp30) REVERT: H 699 LEU cc_start: 0.9343 (OUTLIER) cc_final: 0.8603 (pp) REVERT: H 723 GLN cc_start: 0.8958 (tp40) cc_final: 0.8706 (tm-30) REVERT: H 731 MET cc_start: 0.8991 (tpp) cc_final: 0.8719 (ttt) REVERT: H 764 ARG cc_start: 0.8731 (ttp80) cc_final: 0.8264 (tmm-80) REVERT: H 769 ASP cc_start: 0.8918 (t0) cc_final: 0.8543 (t70) REVERT: H 778 LEU cc_start: 0.8717 (mt) cc_final: 0.8041 (mt) REVERT: H 786 TYR cc_start: 0.9004 (m-80) cc_final: 0.8785 (m-10) REVERT: I 51 MET cc_start: 0.8563 (tmm) cc_final: 0.8306 (tmm) REVERT: I 156 MET cc_start: 0.8408 (mtm) cc_final: 0.8120 (ptp) REVERT: I 193 GLU cc_start: 0.6223 (tt0) cc_final: 0.5820 (tt0) REVERT: I 335 GLN cc_start: 0.8084 (tp40) cc_final: 0.7826 (tp40) REVERT: I 478 ASP cc_start: 0.7869 (t70) cc_final: 0.7588 (t70) REVERT: I 519 MET cc_start: 0.8778 (mmm) cc_final: 0.8485 (tpp) REVERT: I 628 LEU cc_start: 0.9441 (mm) cc_final: 0.9118 (mt) REVERT: I 702 GLN cc_start: 0.8809 (mt0) cc_final: 0.8541 (mp10) REVERT: I 755 MET cc_start: 0.9115 (mmm) cc_final: 0.8685 (mmp) REVERT: I 774 PHE cc_start: 0.9412 (m-80) cc_final: 0.9087 (m-80) REVERT: I 839 LEU cc_start: 0.9050 (OUTLIER) cc_final: 0.8642 (pp) REVERT: I 892 MET cc_start: 0.8582 (tpp) cc_final: 0.8361 (ttt) REVERT: J 70 ASP cc_start: 0.8734 (t70) cc_final: 0.8210 (t0) REVERT: J 407 LEU cc_start: 0.9414 (OUTLIER) cc_final: 0.9185 (pp) REVERT: J 411 ASN cc_start: 0.8926 (OUTLIER) cc_final: 0.8548 (p0) REVERT: J 699 LEU cc_start: 0.9398 (OUTLIER) cc_final: 0.9035 (pp) REVERT: J 733 GLU cc_start: 0.8631 (mm-30) cc_final: 0.8396 (tm-30) REVERT: J 769 ASP cc_start: 0.8684 (t0) cc_final: 0.8439 (t0) REVERT: J 848 MET cc_start: 0.8623 (mmm) cc_final: 0.8291 (mmt) REVERT: K 51 MET cc_start: 0.8296 (tmm) cc_final: 0.8066 (tmm) REVERT: K 116 ASP cc_start: 0.8569 (t70) cc_final: 0.8345 (t0) REVERT: K 216 ILE cc_start: 0.9514 (OUTLIER) cc_final: 0.9292 (mp) REVERT: K 259 ARG cc_start: 0.8281 (ttt-90) cc_final: 0.8046 (ttp80) REVERT: K 265 TRP cc_start: 0.9211 (m-10) cc_final: 0.8854 (m-10) REVERT: K 379 LEU cc_start: 0.9312 (OUTLIER) cc_final: 0.8922 (pp) REVERT: K 447 THR cc_start: 0.9187 (OUTLIER) cc_final: 0.8940 (m) REVERT: K 461 GLU cc_start: 0.5385 (mm-30) cc_final: 0.5141 (mm-30) REVERT: K 484 ASN cc_start: 0.8883 (t0) cc_final: 0.8600 (t0) REVERT: K 665 ASP cc_start: 0.8624 (t0) cc_final: 0.8362 (t0) REVERT: K 710 LEU cc_start: 0.9057 (OUTLIER) cc_final: 0.8838 (mm) REVERT: K 786 TYR cc_start: 0.8714 (m-80) cc_final: 0.8227 (m-80) REVERT: K 881 MET cc_start: 0.9198 (mmm) cc_final: 0.8729 (mmm) REVERT: K 892 MET cc_start: 0.8561 (ttp) cc_final: 0.8303 (ttp) outliers start: 332 outliers final: 253 residues processed: 1624 average time/residue: 0.7384 time to fit residues: 2098.2127 Evaluate side-chains 1618 residues out of total 8884 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 277 poor density : 1341 time to evaluate : 7.187 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 144 ASP Chi-restraints excluded: chain A residue 149 VAL Chi-restraints excluded: chain A residue 201 THR Chi-restraints excluded: chain A residue 220 MET Chi-restraints excluded: chain A residue 243 LEU Chi-restraints excluded: chain A residue 285 THR Chi-restraints excluded: chain A residue 352 LYS Chi-restraints excluded: chain A residue 360 TYR Chi-restraints excluded: chain A residue 363 LYS Chi-restraints excluded: chain A residue 373 LEU Chi-restraints excluded: chain A residue 386 TRP Chi-restraints excluded: chain A residue 387 VAL Chi-restraints excluded: chain A residue 436 ASP Chi-restraints excluded: chain A residue 481 LEU Chi-restraints excluded: chain A residue 496 LEU Chi-restraints excluded: chain A residue 501 ASN Chi-restraints excluded: chain A residue 522 ILE Chi-restraints excluded: chain A residue 534 LEU Chi-restraints excluded: chain A residue 540 LEU Chi-restraints excluded: chain A residue 550 ILE Chi-restraints excluded: chain A residue 558 ILE Chi-restraints excluded: chain A residue 562 VAL Chi-restraints excluded: chain A residue 594 ILE Chi-restraints excluded: chain A residue 613 LEU Chi-restraints excluded: chain A residue 657 LEU Chi-restraints excluded: chain A residue 728 LEU Chi-restraints excluded: chain A residue 757 LEU Chi-restraints excluded: chain A residue 760 GLN Chi-restraints excluded: chain A residue 762 VAL Chi-restraints excluded: chain A residue 885 THR Chi-restraints excluded: chain A residue 886 ILE Chi-restraints excluded: chain A residue 903 ASP Chi-restraints excluded: chain A residue 1016 PHE Chi-restraints excluded: chain A residue 1034 SER Chi-restraints excluded: chain A residue 1052 LEU Chi-restraints excluded: chain A residue 1081 TYR Chi-restraints excluded: chain A residue 1095 ASP Chi-restraints excluded: chain A residue 1145 LEU Chi-restraints excluded: chain A residue 1157 VAL Chi-restraints excluded: chain A residue 1194 LEU Chi-restraints excluded: chain A residue 1209 VAL Chi-restraints excluded: chain A residue 1238 THR Chi-restraints excluded: chain A residue 1258 VAL Chi-restraints excluded: chain B residue 33 VAL Chi-restraints excluded: chain B residue 39 ILE Chi-restraints excluded: chain B residue 57 VAL Chi-restraints excluded: chain B residue 61 VAL Chi-restraints excluded: chain B residue 94 VAL Chi-restraints excluded: chain B residue 95 MET Chi-restraints excluded: chain B residue 174 VAL Chi-restraints excluded: chain B residue 187 LEU Chi-restraints excluded: chain B residue 224 ILE Chi-restraints excluded: chain B residue 227 VAL Chi-restraints excluded: chain B residue 254 VAL Chi-restraints excluded: chain B residue 271 LEU Chi-restraints excluded: chain B residue 355 LEU Chi-restraints excluded: chain B residue 369 VAL Chi-restraints excluded: chain B residue 407 LEU Chi-restraints excluded: chain B residue 408 TYR Chi-restraints excluded: chain B residue 445 THR Chi-restraints excluded: chain B residue 493 THR Chi-restraints excluded: chain B residue 571 VAL Chi-restraints excluded: chain B residue 655 SER Chi-restraints excluded: chain B residue 656 HIS Chi-restraints excluded: chain B residue 672 LEU Chi-restraints excluded: chain B residue 718 ILE Chi-restraints excluded: chain B residue 724 GLU Chi-restraints excluded: chain B residue 777 VAL Chi-restraints excluded: chain B residue 780 THR Chi-restraints excluded: chain B residue 792 ASP Chi-restraints excluded: chain B residue 835 THR Chi-restraints excluded: chain B residue 845 THR Chi-restraints excluded: chain B residue 853 ILE Chi-restraints excluded: chain B residue 875 VAL Chi-restraints excluded: chain C residue 117 VAL Chi-restraints excluded: chain C residue 166 VAL Chi-restraints excluded: chain C residue 171 VAL Chi-restraints excluded: chain C residue 204 VAL Chi-restraints excluded: chain C residue 225 GLU Chi-restraints excluded: chain C residue 249 THR Chi-restraints excluded: chain C residue 326 ILE Chi-restraints excluded: chain C residue 378 HIS Chi-restraints excluded: chain C residue 379 LEU Chi-restraints excluded: chain C residue 388 THR Chi-restraints excluded: chain C residue 456 ASP Chi-restraints excluded: chain C residue 466 VAL Chi-restraints excluded: chain C residue 487 THR Chi-restraints excluded: chain C residue 492 MET Chi-restraints excluded: chain C residue 510 ASP Chi-restraints excluded: chain C residue 519 MET Chi-restraints excluded: chain C residue 563 ASN Chi-restraints excluded: chain C residue 583 SER Chi-restraints excluded: chain C residue 661 ILE Chi-restraints excluded: chain C residue 696 ASP Chi-restraints excluded: chain C residue 703 VAL Chi-restraints excluded: chain C residue 742 VAL Chi-restraints excluded: chain C residue 778 LEU Chi-restraints excluded: chain C residue 870 LEU Chi-restraints excluded: chain C residue 890 LEU Chi-restraints excluded: chain C residue 900 THR Chi-restraints excluded: chain D residue 204 VAL Chi-restraints excluded: chain D residue 271 LEU Chi-restraints excluded: chain D residue 326 ILE Chi-restraints excluded: chain D residue 355 LEU Chi-restraints excluded: chain D residue 391 THR Chi-restraints excluded: chain D residue 407 LEU Chi-restraints excluded: chain D residue 455 ILE Chi-restraints excluded: chain D residue 527 PHE Chi-restraints excluded: chain D residue 565 ASP Chi-restraints excluded: chain D residue 575 SER Chi-restraints excluded: chain D residue 835 THR Chi-restraints excluded: chain D residue 840 VAL Chi-restraints excluded: chain D residue 847 THR Chi-restraints excluded: chain D residue 857 ILE Chi-restraints excluded: chain D residue 884 MET Chi-restraints excluded: chain E residue 12 ILE Chi-restraints excluded: chain E residue 15 THR Chi-restraints excluded: chain E residue 21 ASP Chi-restraints excluded: chain E residue 56 GLU Chi-restraints excluded: chain E residue 95 MET Chi-restraints excluded: chain E residue 117 VAL Chi-restraints excluded: chain E residue 229 LEU Chi-restraints excluded: chain E residue 266 VAL Chi-restraints excluded: chain E residue 271 LEU Chi-restraints excluded: chain E residue 320 THR Chi-restraints excluded: chain E residue 354 ILE Chi-restraints excluded: chain E residue 359 ILE Chi-restraints excluded: chain E residue 406 LEU Chi-restraints excluded: chain E residue 415 GLN Chi-restraints excluded: chain E residue 492 MET Chi-restraints excluded: chain E residue 504 LEU Chi-restraints excluded: chain E residue 510 ASP Chi-restraints excluded: chain E residue 627 VAL Chi-restraints excluded: chain E residue 900 THR Chi-restraints excluded: chain F residue 94 VAL Chi-restraints excluded: chain F residue 163 VAL Chi-restraints excluded: chain F residue 182 MET Chi-restraints excluded: chain F residue 191 ILE Chi-restraints excluded: chain F residue 229 LEU Chi-restraints excluded: chain F residue 271 LEU Chi-restraints excluded: chain F residue 321 THR Chi-restraints excluded: chain F residue 327 LEU Chi-restraints excluded: chain F residue 331 THR Chi-restraints excluded: chain F residue 391 THR Chi-restraints excluded: chain F residue 408 TYR Chi-restraints excluded: chain F residue 445 THR Chi-restraints excluded: chain F residue 487 THR Chi-restraints excluded: chain F residue 662 ASN Chi-restraints excluded: chain F residue 780 THR Chi-restraints excluded: chain F residue 814 THR Chi-restraints excluded: chain G residue 21 ASP Chi-restraints excluded: chain G residue 57 VAL Chi-restraints excluded: chain G residue 61 VAL Chi-restraints excluded: chain G residue 116 ASP Chi-restraints excluded: chain G residue 156 MET Chi-restraints excluded: chain G residue 175 LEU Chi-restraints excluded: chain G residue 240 GLU Chi-restraints excluded: chain G residue 262 ASP Chi-restraints excluded: chain G residue 264 ILE Chi-restraints excluded: chain G residue 271 LEU Chi-restraints excluded: chain G residue 273 VAL Chi-restraints excluded: chain G residue 278 VAL Chi-restraints excluded: chain G residue 321 THR Chi-restraints excluded: chain G residue 354 ILE Chi-restraints excluded: chain G residue 379 LEU Chi-restraints excluded: chain G residue 390 LEU Chi-restraints excluded: chain G residue 416 VAL Chi-restraints excluded: chain G residue 492 MET Chi-restraints excluded: chain G residue 501 LEU Chi-restraints excluded: chain G residue 546 ASP Chi-restraints excluded: chain G residue 619 LEU Chi-restraints excluded: chain G residue 694 PHE Chi-restraints excluded: chain G residue 705 MET Chi-restraints excluded: chain G residue 742 VAL Chi-restraints excluded: chain G residue 777 VAL Chi-restraints excluded: chain G residue 837 ASP Chi-restraints excluded: chain G residue 847 THR Chi-restraints excluded: chain H residue 61 VAL Chi-restraints excluded: chain H residue 72 LYS Chi-restraints excluded: chain H residue 121 ASP Chi-restraints excluded: chain H residue 150 THR Chi-restraints excluded: chain H residue 174 VAL Chi-restraints excluded: chain H residue 193 GLU Chi-restraints excluded: chain H residue 271 LEU Chi-restraints excluded: chain H residue 281 VAL Chi-restraints excluded: chain H residue 327 LEU Chi-restraints excluded: chain H residue 355 LEU Chi-restraints excluded: chain H residue 376 VAL Chi-restraints excluded: chain H residue 445 THR Chi-restraints excluded: chain H residue 466 VAL Chi-restraints excluded: chain H residue 483 ILE Chi-restraints excluded: chain H residue 525 VAL Chi-restraints excluded: chain H residue 557 ILE Chi-restraints excluded: chain H residue 592 MET Chi-restraints excluded: chain H residue 699 LEU Chi-restraints excluded: chain H residue 705 MET Chi-restraints excluded: chain H residue 794 VAL Chi-restraints excluded: chain I residue 15 THR Chi-restraints excluded: chain I residue 21 ASP Chi-restraints excluded: chain I residue 74 LEU Chi-restraints excluded: chain I residue 94 VAL Chi-restraints excluded: chain I residue 121 ASP Chi-restraints excluded: chain I residue 236 ILE Chi-restraints excluded: chain I residue 285 SER Chi-restraints excluded: chain I residue 313 THR Chi-restraints excluded: chain I residue 321 THR Chi-restraints excluded: chain I residue 331 THR Chi-restraints excluded: chain I residue 378 HIS Chi-restraints excluded: chain I residue 388 THR Chi-restraints excluded: chain I residue 416 VAL Chi-restraints excluded: chain I residue 457 VAL Chi-restraints excluded: chain I residue 493 THR Chi-restraints excluded: chain I residue 546 ASP Chi-restraints excluded: chain I residue 563 ASN Chi-restraints excluded: chain I residue 570 ASP Chi-restraints excluded: chain I residue 627 VAL Chi-restraints excluded: chain I residue 662 ASN Chi-restraints excluded: chain I residue 715 LEU Chi-restraints excluded: chain I residue 745 THR Chi-restraints excluded: chain I residue 778 LEU Chi-restraints excluded: chain I residue 819 THR Chi-restraints excluded: chain I residue 839 LEU Chi-restraints excluded: chain I residue 881 MET Chi-restraints excluded: chain J residue 116 ASP Chi-restraints excluded: chain J residue 120 GLU Chi-restraints excluded: chain J residue 204 VAL Chi-restraints excluded: chain J residue 227 VAL Chi-restraints excluded: chain J residue 254 VAL Chi-restraints excluded: chain J residue 271 LEU Chi-restraints excluded: chain J residue 295 THR Chi-restraints excluded: chain J residue 313 THR Chi-restraints excluded: chain J residue 327 LEU Chi-restraints excluded: chain J residue 331 THR Chi-restraints excluded: chain J residue 355 LEU Chi-restraints excluded: chain J residue 371 MET Chi-restraints excluded: chain J residue 404 ASP Chi-restraints excluded: chain J residue 407 LEU Chi-restraints excluded: chain J residue 411 ASN Chi-restraints excluded: chain J residue 412 THR Chi-restraints excluded: chain J residue 414 VAL Chi-restraints excluded: chain J residue 417 ASN Chi-restraints excluded: chain J residue 487 THR Chi-restraints excluded: chain J residue 493 THR Chi-restraints excluded: chain J residue 537 ASP Chi-restraints excluded: chain J residue 595 VAL Chi-restraints excluded: chain J residue 617 LEU Chi-restraints excluded: chain J residue 652 MET Chi-restraints excluded: chain J residue 662 ASN Chi-restraints excluded: chain J residue 699 LEU Chi-restraints excluded: chain J residue 729 THR Chi-restraints excluded: chain J residue 766 MET Chi-restraints excluded: chain J residue 777 VAL Chi-restraints excluded: chain J residue 780 THR Chi-restraints excluded: chain K residue 14 THR Chi-restraints excluded: chain K residue 94 VAL Chi-restraints excluded: chain K residue 137 ILE Chi-restraints excluded: chain K residue 174 VAL Chi-restraints excluded: chain K residue 216 ILE Chi-restraints excluded: chain K residue 271 LEU Chi-restraints excluded: chain K residue 313 THR Chi-restraints excluded: chain K residue 321 THR Chi-restraints excluded: chain K residue 326 ILE Chi-restraints excluded: chain K residue 328 THR Chi-restraints excluded: chain K residue 343 ILE Chi-restraints excluded: chain K residue 347 LEU Chi-restraints excluded: chain K residue 379 LEU Chi-restraints excluded: chain K residue 447 THR Chi-restraints excluded: chain K residue 563 ASN Chi-restraints excluded: chain K residue 583 SER Chi-restraints excluded: chain K residue 627 VAL Chi-restraints excluded: chain K residue 641 LEU Chi-restraints excluded: chain K residue 710 LEU Chi-restraints excluded: chain K residue 768 ASP Chi-restraints excluded: chain K residue 772 VAL Chi-restraints excluded: chain K residue 835 THR Chi-restraints excluded: chain K residue 884 MET Chi-restraints excluded: chain K residue 890 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1001 random chunks: chunk 596 optimal weight: 0.8980 chunk 385 optimal weight: 10.0000 chunk 576 optimal weight: 5.9990 chunk 290 optimal weight: 10.0000 chunk 189 optimal weight: 6.9990 chunk 186 optimal weight: 3.9990 chunk 613 optimal weight: 7.9990 chunk 657 optimal weight: 5.9990 chunk 477 optimal weight: 20.0000 chunk 89 optimal weight: 50.0000 chunk 758 optimal weight: 6.9990 overall best weight: 4.7788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 335 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 694 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 863 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 196 ASN B 288 ASN ** B 829 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 433 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 588 HIS ** D 796 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 535 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 829 ASN G 288 ASN ** I 352 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 417 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 433 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8862 moved from start: 0.2975 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.043 83092 Z= 0.240 Angle : 0.582 12.240 112767 Z= 0.287 Chirality : 0.044 0.302 12608 Planarity : 0.004 0.052 14610 Dihedral : 4.285 56.778 11270 Min Nonbonded Distance : 2.087 Molprobity Statistics. All-atom Clashscore : 8.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.09 % Favored : 94.91 % Rotamer: Outliers : 3.84 % Allowed : 20.75 % Favored : 75.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.23 (0.09), residues: 10024 helix: 0.16 (0.08), residues: 4164 sheet: -1.37 (0.14), residues: 1283 loop : -1.53 (0.09), residues: 4577 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP I 265 HIS 0.006 0.001 HIS K 523 PHE 0.019 0.001 PHE B 439 TYR 0.014 0.001 TYR B 471 ARG 0.013 0.000 ARG C 720 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20048 Ramachandran restraints generated. 10024 Oldfield, 0 Emsley, 10024 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20048 Ramachandran restraints generated. 10024 Oldfield, 0 Emsley, 10024 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1702 residues out of total 8884 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 341 poor density : 1361 time to evaluate : 7.318 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: A 137 ASN cc_start: 0.8969 (t0) cc_final: 0.8711 (p0) REVERT: A 171 MET cc_start: 0.8277 (mtp) cc_final: 0.7930 (mmt) REVERT: A 322 MET cc_start: 0.8625 (ttm) cc_final: 0.8302 (ttm) REVERT: A 360 TYR cc_start: 0.7616 (OUTLIER) cc_final: 0.5355 (p90) REVERT: A 363 LYS cc_start: 0.9024 (OUTLIER) cc_final: 0.7586 (mtmm) REVERT: A 427 ARG cc_start: 0.9182 (mmm160) cc_final: 0.8723 (tpp-160) REVERT: A 741 LEU cc_start: 0.9301 (mt) cc_final: 0.8806 (mt) REVERT: A 745 GLU cc_start: 0.8301 (mm-30) cc_final: 0.7983 (mm-30) REVERT: A 749 GLU cc_start: 0.8781 (tm-30) cc_final: 0.8488 (tp30) REVERT: A 761 TYR cc_start: 0.8221 (m-80) cc_final: 0.7473 (m-80) REVERT: A 778 LYS cc_start: 0.9135 (mmmt) cc_final: 0.8888 (tppt) REVERT: A 834 GLU cc_start: 0.8311 (pt0) cc_final: 0.7804 (pt0) REVERT: A 853 MET cc_start: 0.8642 (mmm) cc_final: 0.8132 (mmm) REVERT: A 884 ARG cc_start: 0.6600 (pmt170) cc_final: 0.5494 (pmt170) REVERT: A 916 LEU cc_start: 0.9423 (tp) cc_final: 0.9069 (tt) REVERT: A 940 MET cc_start: 0.9260 (tpp) cc_final: 0.9038 (tpp) REVERT: A 943 ASP cc_start: 0.8746 (m-30) cc_final: 0.8445 (m-30) REVERT: A 990 MET cc_start: 0.8628 (tmm) cc_final: 0.7849 (tmm) REVERT: A 1020 ARG cc_start: 0.7611 (tpp-160) cc_final: 0.7088 (tpp-160) REVERT: A 1047 GLU cc_start: 0.8287 (mt-10) cc_final: 0.7897 (mt-10) REVERT: A 1095 ASP cc_start: 0.9182 (OUTLIER) cc_final: 0.8544 (p0) REVERT: A 1167 MET cc_start: 0.9067 (mmt) cc_final: 0.8796 (mmm) REVERT: B 39 ILE cc_start: 0.9452 (OUTLIER) cc_final: 0.9106 (mt) REVERT: B 98 ARG cc_start: 0.8449 (mtt-85) cc_final: 0.7904 (mtp-110) REVERT: B 152 ASP cc_start: 0.7648 (p0) cc_final: 0.7354 (p0) REVERT: B 174 VAL cc_start: 0.9371 (OUTLIER) cc_final: 0.8162 (t) REVERT: B 335 GLN cc_start: 0.7382 (tm-30) cc_final: 0.7073 (tm-30) REVERT: B 712 GLU cc_start: 0.8644 (mt-10) cc_final: 0.8263 (mt-10) REVERT: B 764 ARG cc_start: 0.8338 (tpm170) cc_final: 0.7836 (tpm170) REVERT: B 835 THR cc_start: 0.9277 (OUTLIER) cc_final: 0.8887 (p) REVERT: C 225 GLU cc_start: 0.4727 (OUTLIER) cc_final: 0.3752 (tt0) REVERT: C 394 MET cc_start: 0.8784 (tpp) cc_final: 0.8443 (ttp) REVERT: C 456 ASP cc_start: 0.9051 (OUTLIER) cc_final: 0.8822 (p0) REVERT: C 481 GLU cc_start: 0.7266 (mt-10) cc_final: 0.6866 (mt-10) REVERT: C 695 GLU cc_start: 0.8487 (mm-30) cc_final: 0.8112 (mm-30) REVERT: C 701 ASP cc_start: 0.8767 (p0) cc_final: 0.8498 (p0) REVERT: C 848 MET cc_start: 0.9109 (mmm) cc_final: 0.8844 (mmm) REVERT: C 859 GLU cc_start: 0.8706 (mm-30) cc_final: 0.8368 (mm-30) REVERT: D 37 GLN cc_start: 0.9211 (mm110) cc_final: 0.8976 (mm-40) REVERT: D 316 GLN cc_start: 0.9155 (pp30) cc_final: 0.8457 (pp30) REVERT: D 500 MET cc_start: 0.9313 (tpp) cc_final: 0.9009 (tpp) REVERT: D 519 MET cc_start: 0.8510 (tpp) cc_final: 0.7889 (tpp) REVERT: D 527 PHE cc_start: 0.8811 (OUTLIER) cc_final: 0.8485 (m-10) REVERT: D 835 THR cc_start: 0.9504 (OUTLIER) cc_final: 0.9153 (p) REVERT: D 856 ARG cc_start: 0.7840 (ttp-170) cc_final: 0.7096 (mpt180) REVERT: E 26 ASP cc_start: 0.7686 (m-30) cc_final: 0.7437 (m-30) REVERT: E 109 GLU cc_start: 0.8760 (tm-30) cc_final: 0.8358 (tm-30) REVERT: E 111 MET cc_start: 0.9278 (tpp) cc_final: 0.9074 (tpp) REVERT: E 229 LEU cc_start: 0.9372 (OUTLIER) cc_final: 0.9013 (tp) REVERT: E 461 GLU cc_start: 0.6172 (mm-30) cc_final: 0.5387 (pt0) REVERT: E 519 MET cc_start: 0.9103 (mmm) cc_final: 0.8617 (tpp) REVERT: E 603 TYR cc_start: 0.9422 (t80) cc_final: 0.9086 (t80) REVERT: E 621 GLN cc_start: 0.9098 (tt0) cc_final: 0.8749 (tp-100) REVERT: E 643 ASP cc_start: 0.8593 (t70) cc_final: 0.8116 (t0) REVERT: E 681 LEU cc_start: 0.9651 (tp) cc_final: 0.9387 (tt) REVERT: E 720 ARG cc_start: 0.8771 (tmm-80) cc_final: 0.8326 (ttp-110) REVERT: E 881 MET cc_start: 0.8858 (mmm) cc_final: 0.8441 (mmm) REVERT: F 180 ARG cc_start: 0.8252 (ttm110) cc_final: 0.7991 (ttm110) REVERT: F 184 GLN cc_start: 0.9257 (tp40) cc_final: 0.8629 (tm-30) REVERT: F 240 GLU cc_start: 0.7800 (tm-30) cc_final: 0.7449 (tm-30) REVERT: F 291 MET cc_start: 0.8724 (tpp) cc_final: 0.8425 (mmm) REVERT: F 638 LYS cc_start: 0.9024 (tppt) cc_final: 0.8722 (tppt) REVERT: F 666 MET cc_start: 0.8364 (ppp) cc_final: 0.8125 (tmm) REVERT: F 732 LEU cc_start: 0.9467 (mt) cc_final: 0.9177 (mp) REVERT: F 755 MET cc_start: 0.8806 (mmm) cc_final: 0.8601 (mmm) REVERT: F 786 TYR cc_start: 0.8496 (m-80) cc_final: 0.7610 (m-10) REVERT: G 77 GLU cc_start: 0.8512 (tp30) cc_final: 0.8159 (tp30) REVERT: G 95 MET cc_start: 0.8655 (mtp) cc_final: 0.8135 (ttm) REVERT: G 166 VAL cc_start: 0.9490 (t) cc_final: 0.9262 (m) REVERT: G 169 LYS cc_start: 0.9523 (mptt) cc_final: 0.9198 (mmtm) REVERT: G 379 LEU cc_start: 0.9468 (OUTLIER) cc_final: 0.9193 (pp) REVERT: G 394 MET cc_start: 0.8885 (tpp) cc_final: 0.8468 (tpp) REVERT: G 461 GLU cc_start: 0.4580 (mm-30) cc_final: 0.3709 (mm-30) REVERT: G 484 ASN cc_start: 0.8681 (t0) cc_final: 0.8472 (t0) REVERT: G 499 GLU cc_start: 0.8550 (mm-30) cc_final: 0.7872 (mm-30) REVERT: G 524 MET cc_start: 0.8541 (mtm) cc_final: 0.8320 (mtm) REVERT: G 694 PHE cc_start: 0.9050 (OUTLIER) cc_final: 0.8174 (m-80) REVERT: G 705 MET cc_start: 0.9028 (OUTLIER) cc_final: 0.8678 (ttp) REVERT: G 731 MET cc_start: 0.9348 (tpt) cc_final: 0.8851 (tpp) REVERT: G 769 ASP cc_start: 0.8937 (t0) cc_final: 0.8605 (t0) REVERT: G 770 ASP cc_start: 0.8717 (m-30) cc_final: 0.8215 (m-30) REVERT: G 882 ARG cc_start: 0.8628 (mtm180) cc_final: 0.7889 (ptm-80) REVERT: H 121 ASP cc_start: 0.9090 (OUTLIER) cc_final: 0.8502 (p0) REVERT: H 355 LEU cc_start: 0.9104 (OUTLIER) cc_final: 0.8827 (pp) REVERT: H 685 GLU cc_start: 0.7903 (tp30) cc_final: 0.7393 (tp30) REVERT: H 699 LEU cc_start: 0.9352 (OUTLIER) cc_final: 0.8636 (pp) REVERT: H 723 GLN cc_start: 0.9027 (tp40) cc_final: 0.8787 (tm-30) REVERT: H 731 MET cc_start: 0.8975 (tpp) cc_final: 0.8665 (ttt) REVERT: H 764 ARG cc_start: 0.8729 (ttp80) cc_final: 0.8285 (tmm-80) REVERT: H 769 ASP cc_start: 0.8943 (t0) cc_final: 0.8593 (t70) REVERT: H 778 LEU cc_start: 0.8753 (mt) cc_final: 0.8120 (mt) REVERT: H 786 TYR cc_start: 0.9037 (m-80) cc_final: 0.8825 (m-10) REVERT: H 881 MET cc_start: 0.8676 (mmm) cc_final: 0.8414 (mmm) REVERT: I 51 MET cc_start: 0.8584 (tmm) cc_final: 0.8334 (tmm) REVERT: I 156 MET cc_start: 0.8342 (mtm) cc_final: 0.8136 (ptp) REVERT: I 335 GLN cc_start: 0.8138 (tp40) cc_final: 0.7869 (tp40) REVERT: I 519 MET cc_start: 0.8800 (mmm) cc_final: 0.8494 (tpp) REVERT: I 628 LEU cc_start: 0.9454 (mm) cc_final: 0.9140 (mt) REVERT: I 702 GLN cc_start: 0.8738 (mt0) cc_final: 0.8451 (mp10) REVERT: I 774 PHE cc_start: 0.9415 (m-80) cc_final: 0.9078 (m-80) REVERT: I 839 LEU cc_start: 0.9054 (OUTLIER) cc_final: 0.8638 (pp) REVERT: I 892 MET cc_start: 0.8621 (tpp) cc_final: 0.8307 (ttt) REVERT: J 70 ASP cc_start: 0.8743 (t70) cc_final: 0.8234 (t0) REVERT: J 407 LEU cc_start: 0.9437 (OUTLIER) cc_final: 0.9211 (pp) REVERT: J 411 ASN cc_start: 0.8979 (OUTLIER) cc_final: 0.8601 (p0) REVERT: J 519 MET cc_start: 0.9398 (mmm) cc_final: 0.8358 (tpp) REVERT: J 699 LEU cc_start: 0.9389 (OUTLIER) cc_final: 0.9026 (pp) REVERT: J 733 GLU cc_start: 0.8627 (mm-30) cc_final: 0.8397 (tm-30) REVERT: J 769 ASP cc_start: 0.8781 (t0) cc_final: 0.8551 (t0) REVERT: J 848 MET cc_start: 0.8642 (mmm) cc_final: 0.8295 (mmt) REVERT: K 51 MET cc_start: 0.8349 (tmm) cc_final: 0.8133 (tmm) REVERT: K 116 ASP cc_start: 0.8568 (t70) cc_final: 0.8342 (t0) REVERT: K 216 ILE cc_start: 0.9522 (OUTLIER) cc_final: 0.9290 (mp) REVERT: K 259 ARG cc_start: 0.8291 (ttt-90) cc_final: 0.8048 (ttp80) REVERT: K 265 TRP cc_start: 0.9216 (m-10) cc_final: 0.8857 (m-10) REVERT: K 379 LEU cc_start: 0.9326 (OUTLIER) cc_final: 0.8950 (pp) REVERT: K 447 THR cc_start: 0.9209 (OUTLIER) cc_final: 0.8967 (m) REVERT: K 461 GLU cc_start: 0.5503 (mm-30) cc_final: 0.4934 (mm-30) REVERT: K 484 ASN cc_start: 0.8887 (t0) cc_final: 0.8604 (t0) REVERT: K 664 ARG cc_start: 0.8395 (mtm110) cc_final: 0.8135 (ptm-80) REVERT: K 665 ASP cc_start: 0.8518 (t0) cc_final: 0.8298 (t0) REVERT: K 710 LEU cc_start: 0.9016 (OUTLIER) cc_final: 0.8814 (mm) REVERT: K 764 ARG cc_start: 0.9121 (tpt-90) cc_final: 0.8839 (tpt90) REVERT: K 786 TYR cc_start: 0.8749 (m-80) cc_final: 0.8255 (m-80) REVERT: K 881 MET cc_start: 0.9157 (mmm) cc_final: 0.8671 (mmm) REVERT: K 892 MET cc_start: 0.8575 (ttp) cc_final: 0.8322 (ttp) outliers start: 341 outliers final: 273 residues processed: 1574 average time/residue: 0.7330 time to fit residues: 1996.6997 Evaluate side-chains 1622 residues out of total 8884 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 298 poor density : 1324 time to evaluate : 7.060 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 108 LEU Chi-restraints excluded: chain A residue 144 ASP Chi-restraints excluded: chain A residue 149 VAL Chi-restraints excluded: chain A residue 201 THR Chi-restraints excluded: chain A residue 220 MET Chi-restraints excluded: chain A residue 243 LEU Chi-restraints excluded: chain A residue 285 THR Chi-restraints excluded: chain A residue 299 LYS Chi-restraints excluded: chain A residue 352 LYS Chi-restraints excluded: chain A residue 360 TYR Chi-restraints excluded: chain A residue 363 LYS Chi-restraints excluded: chain A residue 386 TRP Chi-restraints excluded: chain A residue 387 VAL Chi-restraints excluded: chain A residue 394 PHE Chi-restraints excluded: chain A residue 436 ASP Chi-restraints excluded: chain A residue 481 LEU Chi-restraints excluded: chain A residue 496 LEU Chi-restraints excluded: chain A residue 501 ASN Chi-restraints excluded: chain A residue 522 ILE Chi-restraints excluded: chain A residue 534 LEU Chi-restraints excluded: chain A residue 540 LEU Chi-restraints excluded: chain A residue 550 ILE Chi-restraints excluded: chain A residue 558 ILE Chi-restraints excluded: chain A residue 562 VAL Chi-restraints excluded: chain A residue 594 ILE Chi-restraints excluded: chain A residue 613 LEU Chi-restraints excluded: chain A residue 657 LEU Chi-restraints excluded: chain A residue 680 VAL Chi-restraints excluded: chain A residue 728 LEU Chi-restraints excluded: chain A residue 757 LEU Chi-restraints excluded: chain A residue 760 GLN Chi-restraints excluded: chain A residue 762 VAL Chi-restraints excluded: chain A residue 885 THR Chi-restraints excluded: chain A residue 886 ILE Chi-restraints excluded: chain A residue 903 ASP Chi-restraints excluded: chain A residue 1016 PHE Chi-restraints excluded: chain A residue 1034 SER Chi-restraints excluded: chain A residue 1052 LEU Chi-restraints excluded: chain A residue 1081 TYR Chi-restraints excluded: chain A residue 1095 ASP Chi-restraints excluded: chain A residue 1145 LEU Chi-restraints excluded: chain A residue 1157 VAL Chi-restraints excluded: chain A residue 1209 VAL Chi-restraints excluded: chain A residue 1238 THR Chi-restraints excluded: chain A residue 1258 VAL Chi-restraints excluded: chain B residue 33 VAL Chi-restraints excluded: chain B residue 39 ILE Chi-restraints excluded: chain B residue 57 VAL Chi-restraints excluded: chain B residue 61 VAL Chi-restraints excluded: chain B residue 94 VAL Chi-restraints excluded: chain B residue 174 VAL Chi-restraints excluded: chain B residue 187 LEU Chi-restraints excluded: chain B residue 224 ILE Chi-restraints excluded: chain B residue 227 VAL Chi-restraints excluded: chain B residue 254 VAL Chi-restraints excluded: chain B residue 271 LEU Chi-restraints excluded: chain B residue 328 THR Chi-restraints excluded: chain B residue 355 LEU Chi-restraints excluded: chain B residue 407 LEU Chi-restraints excluded: chain B residue 408 TYR Chi-restraints excluded: chain B residue 421 THR Chi-restraints excluded: chain B residue 493 THR Chi-restraints excluded: chain B residue 571 VAL Chi-restraints excluded: chain B residue 655 SER Chi-restraints excluded: chain B residue 656 HIS Chi-restraints excluded: chain B residue 672 LEU Chi-restraints excluded: chain B residue 698 MET Chi-restraints excluded: chain B residue 718 ILE Chi-restraints excluded: chain B residue 724 GLU Chi-restraints excluded: chain B residue 777 VAL Chi-restraints excluded: chain B residue 780 THR Chi-restraints excluded: chain B residue 792 ASP Chi-restraints excluded: chain B residue 835 THR Chi-restraints excluded: chain B residue 845 THR Chi-restraints excluded: chain B residue 853 ILE Chi-restraints excluded: chain B residue 875 VAL Chi-restraints excluded: chain C residue 117 VAL Chi-restraints excluded: chain C residue 166 VAL Chi-restraints excluded: chain C residue 171 VAL Chi-restraints excluded: chain C residue 204 VAL Chi-restraints excluded: chain C residue 225 GLU Chi-restraints excluded: chain C residue 249 THR Chi-restraints excluded: chain C residue 326 ILE Chi-restraints excluded: chain C residue 364 ARG Chi-restraints excluded: chain C residue 378 HIS Chi-restraints excluded: chain C residue 379 LEU Chi-restraints excluded: chain C residue 388 THR Chi-restraints excluded: chain C residue 390 LEU Chi-restraints excluded: chain C residue 416 VAL Chi-restraints excluded: chain C residue 456 ASP Chi-restraints excluded: chain C residue 466 VAL Chi-restraints excluded: chain C residue 477 ILE Chi-restraints excluded: chain C residue 487 THR Chi-restraints excluded: chain C residue 510 ASP Chi-restraints excluded: chain C residue 519 MET Chi-restraints excluded: chain C residue 563 ASN Chi-restraints excluded: chain C residue 583 SER Chi-restraints excluded: chain C residue 661 ILE Chi-restraints excluded: chain C residue 683 LEU Chi-restraints excluded: chain C residue 696 ASP Chi-restraints excluded: chain C residue 703 VAL Chi-restraints excluded: chain C residue 742 VAL Chi-restraints excluded: chain C residue 778 LEU Chi-restraints excluded: chain C residue 870 LEU Chi-restraints excluded: chain C residue 890 LEU Chi-restraints excluded: chain C residue 900 THR Chi-restraints excluded: chain D residue 204 VAL Chi-restraints excluded: chain D residue 271 LEU Chi-restraints excluded: chain D residue 326 ILE Chi-restraints excluded: chain D residue 355 LEU Chi-restraints excluded: chain D residue 357 LEU Chi-restraints excluded: chain D residue 391 THR Chi-restraints excluded: chain D residue 407 LEU Chi-restraints excluded: chain D residue 455 ILE Chi-restraints excluded: chain D residue 527 PHE Chi-restraints excluded: chain D residue 565 ASP Chi-restraints excluded: chain D residue 575 SER Chi-restraints excluded: chain D residue 685 GLU Chi-restraints excluded: chain D residue 780 THR Chi-restraints excluded: chain D residue 835 THR Chi-restraints excluded: chain D residue 840 VAL Chi-restraints excluded: chain D residue 847 THR Chi-restraints excluded: chain D residue 857 ILE Chi-restraints excluded: chain D residue 884 MET Chi-restraints excluded: chain E residue 12 ILE Chi-restraints excluded: chain E residue 15 THR Chi-restraints excluded: chain E residue 21 ASP Chi-restraints excluded: chain E residue 56 GLU Chi-restraints excluded: chain E residue 95 MET Chi-restraints excluded: chain E residue 117 VAL Chi-restraints excluded: chain E residue 229 LEU Chi-restraints excluded: chain E residue 266 VAL Chi-restraints excluded: chain E residue 271 LEU Chi-restraints excluded: chain E residue 314 LEU Chi-restraints excluded: chain E residue 320 THR Chi-restraints excluded: chain E residue 354 ILE Chi-restraints excluded: chain E residue 359 ILE Chi-restraints excluded: chain E residue 406 LEU Chi-restraints excluded: chain E residue 415 GLN Chi-restraints excluded: chain E residue 492 MET Chi-restraints excluded: chain E residue 504 LEU Chi-restraints excluded: chain E residue 510 ASP Chi-restraints excluded: chain E residue 627 VAL Chi-restraints excluded: chain E residue 900 THR Chi-restraints excluded: chain F residue 94 VAL Chi-restraints excluded: chain F residue 95 MET Chi-restraints excluded: chain F residue 163 VAL Chi-restraints excluded: chain F residue 182 MET Chi-restraints excluded: chain F residue 191 ILE Chi-restraints excluded: chain F residue 229 LEU Chi-restraints excluded: chain F residue 271 LEU Chi-restraints excluded: chain F residue 321 THR Chi-restraints excluded: chain F residue 327 LEU Chi-restraints excluded: chain F residue 331 THR Chi-restraints excluded: chain F residue 391 THR Chi-restraints excluded: chain F residue 407 LEU Chi-restraints excluded: chain F residue 408 TYR Chi-restraints excluded: chain F residue 412 THR Chi-restraints excluded: chain F residue 445 THR Chi-restraints excluded: chain F residue 487 THR Chi-restraints excluded: chain F residue 662 ASN Chi-restraints excluded: chain F residue 705 MET Chi-restraints excluded: chain F residue 780 THR Chi-restraints excluded: chain F residue 795 LEU Chi-restraints excluded: chain F residue 814 THR Chi-restraints excluded: chain G residue 14 THR Chi-restraints excluded: chain G residue 21 ASP Chi-restraints excluded: chain G residue 57 VAL Chi-restraints excluded: chain G residue 61 VAL Chi-restraints excluded: chain G residue 116 ASP Chi-restraints excluded: chain G residue 156 MET Chi-restraints excluded: chain G residue 240 GLU Chi-restraints excluded: chain G residue 262 ASP Chi-restraints excluded: chain G residue 264 ILE Chi-restraints excluded: chain G residue 271 LEU Chi-restraints excluded: chain G residue 273 VAL Chi-restraints excluded: chain G residue 278 VAL Chi-restraints excluded: chain G residue 321 THR Chi-restraints excluded: chain G residue 379 LEU Chi-restraints excluded: chain G residue 390 LEU Chi-restraints excluded: chain G residue 416 VAL Chi-restraints excluded: chain G residue 492 MET Chi-restraints excluded: chain G residue 501 LEU Chi-restraints excluded: chain G residue 546 ASP Chi-restraints excluded: chain G residue 619 LEU Chi-restraints excluded: chain G residue 694 PHE Chi-restraints excluded: chain G residue 705 MET Chi-restraints excluded: chain G residue 742 VAL Chi-restraints excluded: chain G residue 777 VAL Chi-restraints excluded: chain G residue 837 ASP Chi-restraints excluded: chain G residue 847 THR Chi-restraints excluded: chain H residue 61 VAL Chi-restraints excluded: chain H residue 72 LYS Chi-restraints excluded: chain H residue 121 ASP Chi-restraints excluded: chain H residue 150 THR Chi-restraints excluded: chain H residue 174 VAL Chi-restraints excluded: chain H residue 193 GLU Chi-restraints excluded: chain H residue 256 THR Chi-restraints excluded: chain H residue 271 LEU Chi-restraints excluded: chain H residue 281 VAL Chi-restraints excluded: chain H residue 327 LEU Chi-restraints excluded: chain H residue 355 LEU Chi-restraints excluded: chain H residue 376 VAL Chi-restraints excluded: chain H residue 438 VAL Chi-restraints excluded: chain H residue 445 THR Chi-restraints excluded: chain H residue 466 VAL Chi-restraints excluded: chain H residue 483 ILE Chi-restraints excluded: chain H residue 493 THR Chi-restraints excluded: chain H residue 525 VAL Chi-restraints excluded: chain H residue 557 ILE Chi-restraints excluded: chain H residue 592 MET Chi-restraints excluded: chain H residue 699 LEU Chi-restraints excluded: chain H residue 705 MET Chi-restraints excluded: chain H residue 794 VAL Chi-restraints excluded: chain I residue 15 THR Chi-restraints excluded: chain I residue 21 ASP Chi-restraints excluded: chain I residue 94 VAL Chi-restraints excluded: chain I residue 121 ASP Chi-restraints excluded: chain I residue 236 ILE Chi-restraints excluded: chain I residue 249 THR Chi-restraints excluded: chain I residue 285 SER Chi-restraints excluded: chain I residue 313 THR Chi-restraints excluded: chain I residue 321 THR Chi-restraints excluded: chain I residue 331 THR Chi-restraints excluded: chain I residue 388 THR Chi-restraints excluded: chain I residue 416 VAL Chi-restraints excluded: chain I residue 457 VAL Chi-restraints excluded: chain I residue 546 ASP Chi-restraints excluded: chain I residue 563 ASN Chi-restraints excluded: chain I residue 570 ASP Chi-restraints excluded: chain I residue 627 VAL Chi-restraints excluded: chain I residue 662 ASN Chi-restraints excluded: chain I residue 715 LEU Chi-restraints excluded: chain I residue 745 THR Chi-restraints excluded: chain I residue 778 LEU Chi-restraints excluded: chain I residue 819 THR Chi-restraints excluded: chain I residue 839 LEU Chi-restraints excluded: chain I residue 881 MET Chi-restraints excluded: chain J residue 74 LEU Chi-restraints excluded: chain J residue 116 ASP Chi-restraints excluded: chain J residue 120 GLU Chi-restraints excluded: chain J residue 204 VAL Chi-restraints excluded: chain J residue 227 VAL Chi-restraints excluded: chain J residue 254 VAL Chi-restraints excluded: chain J residue 271 LEU Chi-restraints excluded: chain J residue 327 LEU Chi-restraints excluded: chain J residue 331 THR Chi-restraints excluded: chain J residue 355 LEU Chi-restraints excluded: chain J residue 371 MET Chi-restraints excluded: chain J residue 404 ASP Chi-restraints excluded: chain J residue 407 LEU Chi-restraints excluded: chain J residue 411 ASN Chi-restraints excluded: chain J residue 412 THR Chi-restraints excluded: chain J residue 414 VAL Chi-restraints excluded: chain J residue 417 ASN Chi-restraints excluded: chain J residue 487 THR Chi-restraints excluded: chain J residue 493 THR Chi-restraints excluded: chain J residue 537 ASP Chi-restraints excluded: chain J residue 548 MET Chi-restraints excluded: chain J residue 595 VAL Chi-restraints excluded: chain J residue 617 LEU Chi-restraints excluded: chain J residue 652 MET Chi-restraints excluded: chain J residue 662 ASN Chi-restraints excluded: chain J residue 699 LEU Chi-restraints excluded: chain J residue 729 THR Chi-restraints excluded: chain J residue 766 MET Chi-restraints excluded: chain J residue 777 VAL Chi-restraints excluded: chain J residue 780 THR Chi-restraints excluded: chain J residue 819 THR Chi-restraints excluded: chain K residue 14 THR Chi-restraints excluded: chain K residue 15 THR Chi-restraints excluded: chain K residue 94 VAL Chi-restraints excluded: chain K residue 137 ILE Chi-restraints excluded: chain K residue 174 VAL Chi-restraints excluded: chain K residue 216 ILE Chi-restraints excluded: chain K residue 271 LEU Chi-restraints excluded: chain K residue 313 THR Chi-restraints excluded: chain K residue 321 THR Chi-restraints excluded: chain K residue 326 ILE Chi-restraints excluded: chain K residue 328 THR Chi-restraints excluded: chain K residue 337 LEU Chi-restraints excluded: chain K residue 343 ILE Chi-restraints excluded: chain K residue 347 LEU Chi-restraints excluded: chain K residue 379 LEU Chi-restraints excluded: chain K residue 388 THR Chi-restraints excluded: chain K residue 415 GLN Chi-restraints excluded: chain K residue 447 THR Chi-restraints excluded: chain K residue 563 ASN Chi-restraints excluded: chain K residue 583 SER Chi-restraints excluded: chain K residue 627 VAL Chi-restraints excluded: chain K residue 641 LEU Chi-restraints excluded: chain K residue 672 LEU Chi-restraints excluded: chain K residue 710 LEU Chi-restraints excluded: chain K residue 768 ASP Chi-restraints excluded: chain K residue 772 VAL Chi-restraints excluded: chain K residue 835 THR Chi-restraints excluded: chain K residue 884 MET Chi-restraints excluded: chain K residue 890 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1001 random chunks: chunk 877 optimal weight: 9.9990 chunk 924 optimal weight: 4.9990 chunk 843 optimal weight: 6.9990 chunk 899 optimal weight: 20.0000 chunk 541 optimal weight: 8.9990 chunk 391 optimal weight: 1.9990 chunk 705 optimal weight: 0.0970 chunk 275 optimal weight: 5.9990 chunk 812 optimal weight: 20.0000 chunk 850 optimal weight: 20.0000 chunk 895 optimal weight: 7.9990 overall best weight: 4.0186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 335 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 694 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 863 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 972 GLN ** A1146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 288 ASN ** B 829 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 433 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 588 HIS D 659 ASN ** D 796 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 535 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 829 ASN G 288 ASN ** H 437 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 352 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 417 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 433 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 562 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8854 moved from start: 0.3047 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 83092 Z= 0.216 Angle : 0.582 11.931 112767 Z= 0.285 Chirality : 0.044 0.304 12608 Planarity : 0.004 0.056 14610 Dihedral : 4.254 56.702 11270 Min Nonbonded Distance : 2.088 Molprobity Statistics. All-atom Clashscore : 8.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.86 % Favored : 95.14 % Rotamer: Outliers : 3.57 % Allowed : 21.20 % Favored : 75.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.05 (0.09), residues: 10024 helix: 0.36 (0.09), residues: 4095 sheet: -1.28 (0.15), residues: 1271 loop : -1.45 (0.09), residues: 4658 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP I 265 HIS 0.006 0.001 HIS K 523 PHE 0.029 0.001 PHE F 34 TYR 0.023 0.001 TYR G 786 ARG 0.014 0.000 ARG B 233 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20048 Ramachandran restraints generated. 10024 Oldfield, 0 Emsley, 10024 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20048 Ramachandran restraints generated. 10024 Oldfield, 0 Emsley, 10024 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1681 residues out of total 8884 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 317 poor density : 1364 time to evaluate : 7.485 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: A 137 ASN cc_start: 0.8920 (t0) cc_final: 0.8666 (p0) REVERT: A 171 MET cc_start: 0.8366 (mtp) cc_final: 0.7889 (mmt) REVERT: A 322 MET cc_start: 0.8625 (ttm) cc_final: 0.8302 (ttm) REVERT: A 360 TYR cc_start: 0.7610 (OUTLIER) cc_final: 0.5397 (p90) REVERT: A 363 LYS cc_start: 0.9001 (OUTLIER) cc_final: 0.7646 (mtmm) REVERT: A 427 ARG cc_start: 0.9172 (mmm160) cc_final: 0.8728 (tpp-160) REVERT: A 438 TYR cc_start: 0.8789 (m-80) cc_final: 0.8501 (m-80) REVERT: A 741 LEU cc_start: 0.9316 (mt) cc_final: 0.8824 (mt) REVERT: A 745 GLU cc_start: 0.8338 (mm-30) cc_final: 0.7953 (mm-30) REVERT: A 749 GLU cc_start: 0.8734 (tm-30) cc_final: 0.8485 (tp30) REVERT: A 761 TYR cc_start: 0.8226 (m-80) cc_final: 0.7619 (m-80) REVERT: A 771 LYS cc_start: 0.9323 (mtpt) cc_final: 0.9080 (mtpp) REVERT: A 778 LYS cc_start: 0.9192 (mmmt) cc_final: 0.8925 (tppt) REVERT: A 834 GLU cc_start: 0.8300 (pt0) cc_final: 0.7787 (pt0) REVERT: A 853 MET cc_start: 0.8652 (mmm) cc_final: 0.8153 (mmm) REVERT: A 916 LEU cc_start: 0.9423 (tp) cc_final: 0.9063 (tt) REVERT: A 943 ASP cc_start: 0.8738 (m-30) cc_final: 0.6699 (m-30) REVERT: A 990 MET cc_start: 0.8627 (tmm) cc_final: 0.7832 (tmm) REVERT: A 1020 ARG cc_start: 0.7611 (tpp-160) cc_final: 0.7090 (tpp-160) REVERT: A 1047 GLU cc_start: 0.8307 (mt-10) cc_final: 0.7882 (mt-10) REVERT: A 1095 ASP cc_start: 0.9173 (OUTLIER) cc_final: 0.8521 (p0) REVERT: A 1167 MET cc_start: 0.9059 (mmt) cc_final: 0.8793 (mmm) REVERT: A 1236 TYR cc_start: 0.9169 (t80) cc_final: 0.7818 (t80) REVERT: B 39 ILE cc_start: 0.9454 (OUTLIER) cc_final: 0.9107 (mt) REVERT: B 98 ARG cc_start: 0.8439 (mtt-85) cc_final: 0.7903 (mtp-110) REVERT: B 152 ASP cc_start: 0.7621 (p0) cc_final: 0.7355 (p0) REVERT: B 174 VAL cc_start: 0.9379 (OUTLIER) cc_final: 0.8183 (t) REVERT: B 335 GLN cc_start: 0.7342 (tm-30) cc_final: 0.7135 (tm-30) REVERT: B 712 GLU cc_start: 0.8598 (mt-10) cc_final: 0.8217 (mt-10) REVERT: B 835 THR cc_start: 0.9272 (OUTLIER) cc_final: 0.8887 (p) REVERT: C 225 GLU cc_start: 0.4686 (OUTLIER) cc_final: 0.3711 (tt0) REVERT: C 394 MET cc_start: 0.8875 (tpp) cc_final: 0.8553 (ttp) REVERT: C 456 ASP cc_start: 0.9026 (OUTLIER) cc_final: 0.8795 (p0) REVERT: C 481 GLU cc_start: 0.7247 (mt-10) cc_final: 0.6854 (mt-10) REVERT: C 701 ASP cc_start: 0.8753 (p0) cc_final: 0.8454 (p0) REVERT: C 848 MET cc_start: 0.9103 (mmm) cc_final: 0.8804 (mmm) REVERT: C 859 GLU cc_start: 0.8694 (mm-30) cc_final: 0.8159 (mm-30) REVERT: D 37 GLN cc_start: 0.9188 (mm110) cc_final: 0.8969 (mm-40) REVERT: D 316 GLN cc_start: 0.9137 (pp30) cc_final: 0.8427 (pp30) REVERT: D 500 MET cc_start: 0.9286 (tpp) cc_final: 0.9034 (tpt) REVERT: D 519 MET cc_start: 0.8493 (tpp) cc_final: 0.7858 (tpp) REVERT: D 527 PHE cc_start: 0.8786 (OUTLIER) cc_final: 0.8458 (m-10) REVERT: D 666 MET cc_start: 0.8085 (tmm) cc_final: 0.7812 (tmm) REVERT: D 835 THR cc_start: 0.9500 (OUTLIER) cc_final: 0.9152 (p) REVERT: D 856 ARG cc_start: 0.7846 (ttp-170) cc_final: 0.7092 (mpt180) REVERT: E 26 ASP cc_start: 0.7691 (m-30) cc_final: 0.7443 (m-30) REVERT: E 109 GLU cc_start: 0.8741 (tm-30) cc_final: 0.8319 (tm-30) REVERT: E 229 LEU cc_start: 0.9351 (OUTLIER) cc_final: 0.8989 (tp) REVERT: E 461 GLU cc_start: 0.5785 (mm-30) cc_final: 0.5038 (pt0) REVERT: E 519 MET cc_start: 0.9094 (mmm) cc_final: 0.8589 (tpp) REVERT: E 603 TYR cc_start: 0.9400 (t80) cc_final: 0.9043 (t80) REVERT: E 621 GLN cc_start: 0.9091 (tt0) cc_final: 0.8744 (tp-100) REVERT: E 643 ASP cc_start: 0.8603 (t70) cc_final: 0.8124 (t0) REVERT: E 681 LEU cc_start: 0.9647 (tp) cc_final: 0.9391 (tt) REVERT: E 720 ARG cc_start: 0.8794 (tmm-80) cc_final: 0.8299 (ttp-110) REVERT: E 881 MET cc_start: 0.8847 (mmm) cc_final: 0.8420 (mmm) REVERT: F 180 ARG cc_start: 0.8246 (ttm110) cc_final: 0.7999 (ttm110) REVERT: F 184 GLN cc_start: 0.9262 (tp40) cc_final: 0.8640 (tm-30) REVERT: F 240 GLU cc_start: 0.7767 (tm-30) cc_final: 0.7386 (tm-30) REVERT: F 291 MET cc_start: 0.8710 (tpp) cc_final: 0.8407 (mmm) REVERT: F 732 LEU cc_start: 0.9453 (mt) cc_final: 0.9084 (mp) REVERT: F 755 MET cc_start: 0.8837 (mmm) cc_final: 0.8616 (mmm) REVERT: F 786 TYR cc_start: 0.8492 (m-80) cc_final: 0.7615 (m-10) REVERT: G 77 GLU cc_start: 0.8509 (tp30) cc_final: 0.8157 (tp30) REVERT: G 95 MET cc_start: 0.8655 (mtp) cc_final: 0.8122 (ttm) REVERT: G 166 VAL cc_start: 0.9464 (t) cc_final: 0.9191 (m) REVERT: G 169 LYS cc_start: 0.9522 (mptt) cc_final: 0.9192 (mmtm) REVERT: G 379 LEU cc_start: 0.9457 (OUTLIER) cc_final: 0.9185 (pp) REVERT: G 394 MET cc_start: 0.8867 (tpp) cc_final: 0.8465 (tpp) REVERT: G 461 GLU cc_start: 0.4674 (mm-30) cc_final: 0.3830 (mm-30) REVERT: G 484 ASN cc_start: 0.8670 (t0) cc_final: 0.8460 (t0) REVERT: G 499 GLU cc_start: 0.8541 (mm-30) cc_final: 0.7849 (mm-30) REVERT: G 694 PHE cc_start: 0.9048 (OUTLIER) cc_final: 0.8193 (m-80) REVERT: G 705 MET cc_start: 0.8995 (OUTLIER) cc_final: 0.8602 (ttp) REVERT: G 731 MET cc_start: 0.9401 (tpt) cc_final: 0.8953 (tpp) REVERT: G 769 ASP cc_start: 0.8937 (t0) cc_final: 0.8603 (t0) REVERT: G 770 ASP cc_start: 0.8714 (m-30) cc_final: 0.8200 (m-30) REVERT: G 882 ARG cc_start: 0.8625 (mtm180) cc_final: 0.7902 (ptm-80) REVERT: H 121 ASP cc_start: 0.9072 (OUTLIER) cc_final: 0.8508 (p0) REVERT: H 355 LEU cc_start: 0.9151 (OUTLIER) cc_final: 0.8849 (pp) REVERT: H 371 MET cc_start: 0.8994 (mtt) cc_final: 0.8593 (mtp) REVERT: H 685 GLU cc_start: 0.7891 (tp30) cc_final: 0.7374 (tp30) REVERT: H 699 LEU cc_start: 0.9347 (OUTLIER) cc_final: 0.8617 (pp) REVERT: H 723 GLN cc_start: 0.9039 (tp40) cc_final: 0.8827 (tm-30) REVERT: H 731 MET cc_start: 0.8943 (tpp) cc_final: 0.8705 (ttt) REVERT: H 764 ARG cc_start: 0.8726 (ttp80) cc_final: 0.8288 (tmm-80) REVERT: H 769 ASP cc_start: 0.8981 (t0) cc_final: 0.8580 (t70) REVERT: H 778 LEU cc_start: 0.8730 (mt) cc_final: 0.8059 (mt) REVERT: H 786 TYR cc_start: 0.9028 (m-80) cc_final: 0.8826 (m-10) REVERT: I 45 GLN cc_start: 0.8632 (tp40) cc_final: 0.7875 (tp-100) REVERT: I 51 MET cc_start: 0.8581 (tmm) cc_final: 0.8334 (tmm) REVERT: I 301 GLU cc_start: 0.8044 (pt0) cc_final: 0.7838 (pt0) REVERT: I 335 GLN cc_start: 0.8099 (tp40) cc_final: 0.7848 (tp40) REVERT: I 480 ARG cc_start: 0.8004 (mtm110) cc_final: 0.7627 (ptp90) REVERT: I 519 MET cc_start: 0.8789 (mmm) cc_final: 0.8467 (tpp) REVERT: I 628 LEU cc_start: 0.9447 (mm) cc_final: 0.9138 (mt) REVERT: I 702 GLN cc_start: 0.8728 (mt0) cc_final: 0.8449 (mp10) REVERT: I 819 THR cc_start: 0.9442 (OUTLIER) cc_final: 0.9233 (p) REVERT: I 839 LEU cc_start: 0.9044 (OUTLIER) cc_final: 0.8614 (pp) REVERT: I 892 MET cc_start: 0.8616 (tpp) cc_final: 0.8323 (ttt) REVERT: J 70 ASP cc_start: 0.8752 (t70) cc_final: 0.8272 (t0) REVERT: J 407 LEU cc_start: 0.9413 (OUTLIER) cc_final: 0.9184 (pp) REVERT: J 411 ASN cc_start: 0.8958 (OUTLIER) cc_final: 0.8600 (p0) REVERT: J 519 MET cc_start: 0.9403 (mmm) cc_final: 0.8924 (tpp) REVERT: J 699 LEU cc_start: 0.9349 (OUTLIER) cc_final: 0.9000 (pp) REVERT: J 733 GLU cc_start: 0.8630 (mm-30) cc_final: 0.8401 (tm-30) REVERT: J 769 ASP cc_start: 0.8771 (t0) cc_final: 0.8554 (t0) REVERT: J 848 MET cc_start: 0.8647 (mmm) cc_final: 0.8285 (mmt) REVERT: K 51 MET cc_start: 0.8252 (tmm) cc_final: 0.8039 (tmm) REVERT: K 116 ASP cc_start: 0.8581 (t70) cc_final: 0.8341 (t0) REVERT: K 216 ILE cc_start: 0.9515 (OUTLIER) cc_final: 0.9285 (mp) REVERT: K 259 ARG cc_start: 0.8282 (ttt-90) cc_final: 0.8049 (ttp80) REVERT: K 265 TRP cc_start: 0.9211 (m-10) cc_final: 0.8856 (m-10) REVERT: K 379 LEU cc_start: 0.9334 (OUTLIER) cc_final: 0.8934 (pp) REVERT: K 447 THR cc_start: 0.9222 (OUTLIER) cc_final: 0.8982 (m) REVERT: K 461 GLU cc_start: 0.5471 (mm-30) cc_final: 0.5220 (mm-30) REVERT: K 484 ASN cc_start: 0.8886 (t0) cc_final: 0.8604 (t0) REVERT: K 664 ARG cc_start: 0.8331 (mtm110) cc_final: 0.8102 (ptm-80) REVERT: K 710 LEU cc_start: 0.8988 (OUTLIER) cc_final: 0.8778 (mm) REVERT: K 731 MET cc_start: 0.9248 (tpt) cc_final: 0.8875 (mmm) REVERT: K 764 ARG cc_start: 0.9125 (tpt-90) cc_final: 0.8904 (tpt90) REVERT: K 786 TYR cc_start: 0.8743 (m-80) cc_final: 0.8264 (m-80) REVERT: K 881 MET cc_start: 0.9128 (mmm) cc_final: 0.8651 (mmm) REVERT: K 892 MET cc_start: 0.8547 (ttp) cc_final: 0.8291 (ttp) outliers start: 317 outliers final: 268 residues processed: 1566 average time/residue: 0.7473 time to fit residues: 2027.5635 Evaluate side-chains 1629 residues out of total 8884 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 294 poor density : 1335 time to evaluate : 7.158 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 108 LEU Chi-restraints excluded: chain A residue 144 ASP Chi-restraints excluded: chain A residue 149 VAL Chi-restraints excluded: chain A residue 201 THR Chi-restraints excluded: chain A residue 220 MET Chi-restraints excluded: chain A residue 243 LEU Chi-restraints excluded: chain A residue 285 THR Chi-restraints excluded: chain A residue 299 LYS Chi-restraints excluded: chain A residue 352 LYS Chi-restraints excluded: chain A residue 360 TYR Chi-restraints excluded: chain A residue 363 LYS Chi-restraints excluded: chain A residue 386 TRP Chi-restraints excluded: chain A residue 387 VAL Chi-restraints excluded: chain A residue 394 PHE Chi-restraints excluded: chain A residue 436 ASP Chi-restraints excluded: chain A residue 481 LEU Chi-restraints excluded: chain A residue 496 LEU Chi-restraints excluded: chain A residue 522 ILE Chi-restraints excluded: chain A residue 534 LEU Chi-restraints excluded: chain A residue 540 LEU Chi-restraints excluded: chain A residue 550 ILE Chi-restraints excluded: chain A residue 558 ILE Chi-restraints excluded: chain A residue 562 VAL Chi-restraints excluded: chain A residue 594 ILE Chi-restraints excluded: chain A residue 657 LEU Chi-restraints excluded: chain A residue 680 VAL Chi-restraints excluded: chain A residue 728 LEU Chi-restraints excluded: chain A residue 757 LEU Chi-restraints excluded: chain A residue 760 GLN Chi-restraints excluded: chain A residue 762 VAL Chi-restraints excluded: chain A residue 870 LEU Chi-restraints excluded: chain A residue 885 THR Chi-restraints excluded: chain A residue 886 ILE Chi-restraints excluded: chain A residue 972 GLN Chi-restraints excluded: chain A residue 1016 PHE Chi-restraints excluded: chain A residue 1034 SER Chi-restraints excluded: chain A residue 1052 LEU Chi-restraints excluded: chain A residue 1081 TYR Chi-restraints excluded: chain A residue 1095 ASP Chi-restraints excluded: chain A residue 1145 LEU Chi-restraints excluded: chain A residue 1157 VAL Chi-restraints excluded: chain A residue 1209 VAL Chi-restraints excluded: chain A residue 1238 THR Chi-restraints excluded: chain A residue 1258 VAL Chi-restraints excluded: chain B residue 33 VAL Chi-restraints excluded: chain B residue 39 ILE Chi-restraints excluded: chain B residue 40 MET Chi-restraints excluded: chain B residue 61 VAL Chi-restraints excluded: chain B residue 94 VAL Chi-restraints excluded: chain B residue 174 VAL Chi-restraints excluded: chain B residue 187 LEU Chi-restraints excluded: chain B residue 224 ILE Chi-restraints excluded: chain B residue 227 VAL Chi-restraints excluded: chain B residue 254 VAL Chi-restraints excluded: chain B residue 258 PHE Chi-restraints excluded: chain B residue 271 LEU Chi-restraints excluded: chain B residue 355 LEU Chi-restraints excluded: chain B residue 369 VAL Chi-restraints excluded: chain B residue 407 LEU Chi-restraints excluded: chain B residue 408 TYR Chi-restraints excluded: chain B residue 421 THR Chi-restraints excluded: chain B residue 493 THR Chi-restraints excluded: chain B residue 571 VAL Chi-restraints excluded: chain B residue 655 SER Chi-restraints excluded: chain B residue 656 HIS Chi-restraints excluded: chain B residue 672 LEU Chi-restraints excluded: chain B residue 698 MET Chi-restraints excluded: chain B residue 718 ILE Chi-restraints excluded: chain B residue 724 GLU Chi-restraints excluded: chain B residue 777 VAL Chi-restraints excluded: chain B residue 780 THR Chi-restraints excluded: chain B residue 781 VAL Chi-restraints excluded: chain B residue 792 ASP Chi-restraints excluded: chain B residue 835 THR Chi-restraints excluded: chain B residue 845 THR Chi-restraints excluded: chain B residue 848 MET Chi-restraints excluded: chain B residue 853 ILE Chi-restraints excluded: chain B residue 875 VAL Chi-restraints excluded: chain C residue 117 VAL Chi-restraints excluded: chain C residue 166 VAL Chi-restraints excluded: chain C residue 171 VAL Chi-restraints excluded: chain C residue 204 VAL Chi-restraints excluded: chain C residue 225 GLU Chi-restraints excluded: chain C residue 249 THR Chi-restraints excluded: chain C residue 326 ILE Chi-restraints excluded: chain C residue 378 HIS Chi-restraints excluded: chain C residue 379 LEU Chi-restraints excluded: chain C residue 388 THR Chi-restraints excluded: chain C residue 390 LEU Chi-restraints excluded: chain C residue 416 VAL Chi-restraints excluded: chain C residue 456 ASP Chi-restraints excluded: chain C residue 466 VAL Chi-restraints excluded: chain C residue 487 THR Chi-restraints excluded: chain C residue 492 MET Chi-restraints excluded: chain C residue 510 ASP Chi-restraints excluded: chain C residue 519 MET Chi-restraints excluded: chain C residue 563 ASN Chi-restraints excluded: chain C residue 583 SER Chi-restraints excluded: chain C residue 661 ILE Chi-restraints excluded: chain C residue 683 LEU Chi-restraints excluded: chain C residue 696 ASP Chi-restraints excluded: chain C residue 703 VAL Chi-restraints excluded: chain C residue 742 VAL Chi-restraints excluded: chain C residue 778 LEU Chi-restraints excluded: chain C residue 870 LEU Chi-restraints excluded: chain C residue 890 LEU Chi-restraints excluded: chain C residue 900 THR Chi-restraints excluded: chain D residue 204 VAL Chi-restraints excluded: chain D residue 271 LEU Chi-restraints excluded: chain D residue 355 LEU Chi-restraints excluded: chain D residue 357 LEU Chi-restraints excluded: chain D residue 375 VAL Chi-restraints excluded: chain D residue 391 THR Chi-restraints excluded: chain D residue 407 LEU Chi-restraints excluded: chain D residue 455 ILE Chi-restraints excluded: chain D residue 527 PHE Chi-restraints excluded: chain D residue 575 SER Chi-restraints excluded: chain D residue 576 LEU Chi-restraints excluded: chain D residue 685 GLU Chi-restraints excluded: chain D residue 780 THR Chi-restraints excluded: chain D residue 835 THR Chi-restraints excluded: chain D residue 840 VAL Chi-restraints excluded: chain D residue 847 THR Chi-restraints excluded: chain D residue 857 ILE Chi-restraints excluded: chain D residue 884 MET Chi-restraints excluded: chain E residue 12 ILE Chi-restraints excluded: chain E residue 15 THR Chi-restraints excluded: chain E residue 21 ASP Chi-restraints excluded: chain E residue 56 GLU Chi-restraints excluded: chain E residue 95 MET Chi-restraints excluded: chain E residue 117 VAL Chi-restraints excluded: chain E residue 229 LEU Chi-restraints excluded: chain E residue 266 VAL Chi-restraints excluded: chain E residue 271 LEU Chi-restraints excluded: chain E residue 315 THR Chi-restraints excluded: chain E residue 320 THR Chi-restraints excluded: chain E residue 354 ILE Chi-restraints excluded: chain E residue 359 ILE Chi-restraints excluded: chain E residue 406 LEU Chi-restraints excluded: chain E residue 415 GLN Chi-restraints excluded: chain E residue 492 MET Chi-restraints excluded: chain E residue 504 LEU Chi-restraints excluded: chain E residue 510 ASP Chi-restraints excluded: chain E residue 627 VAL Chi-restraints excluded: chain E residue 900 THR Chi-restraints excluded: chain F residue 94 VAL Chi-restraints excluded: chain F residue 95 MET Chi-restraints excluded: chain F residue 163 VAL Chi-restraints excluded: chain F residue 182 MET Chi-restraints excluded: chain F residue 191 ILE Chi-restraints excluded: chain F residue 229 LEU Chi-restraints excluded: chain F residue 271 LEU Chi-restraints excluded: chain F residue 321 THR Chi-restraints excluded: chain F residue 327 LEU Chi-restraints excluded: chain F residue 331 THR Chi-restraints excluded: chain F residue 391 THR Chi-restraints excluded: chain F residue 408 TYR Chi-restraints excluded: chain F residue 412 THR Chi-restraints excluded: chain F residue 445 THR Chi-restraints excluded: chain F residue 487 THR Chi-restraints excluded: chain F residue 662 ASN Chi-restraints excluded: chain F residue 705 MET Chi-restraints excluded: chain F residue 741 VAL Chi-restraints excluded: chain F residue 780 THR Chi-restraints excluded: chain F residue 795 LEU Chi-restraints excluded: chain F residue 814 THR Chi-restraints excluded: chain G residue 14 THR Chi-restraints excluded: chain G residue 21 ASP Chi-restraints excluded: chain G residue 57 VAL Chi-restraints excluded: chain G residue 61 VAL Chi-restraints excluded: chain G residue 116 ASP Chi-restraints excluded: chain G residue 156 MET Chi-restraints excluded: chain G residue 240 GLU Chi-restraints excluded: chain G residue 262 ASP Chi-restraints excluded: chain G residue 264 ILE Chi-restraints excluded: chain G residue 271 LEU Chi-restraints excluded: chain G residue 273 VAL Chi-restraints excluded: chain G residue 278 VAL Chi-restraints excluded: chain G residue 321 THR Chi-restraints excluded: chain G residue 379 LEU Chi-restraints excluded: chain G residue 390 LEU Chi-restraints excluded: chain G residue 416 VAL Chi-restraints excluded: chain G residue 492 MET Chi-restraints excluded: chain G residue 501 LEU Chi-restraints excluded: chain G residue 546 ASP Chi-restraints excluded: chain G residue 619 LEU Chi-restraints excluded: chain G residue 694 PHE Chi-restraints excluded: chain G residue 705 MET Chi-restraints excluded: chain G residue 742 VAL Chi-restraints excluded: chain G residue 777 VAL Chi-restraints excluded: chain G residue 837 ASP Chi-restraints excluded: chain G residue 847 THR Chi-restraints excluded: chain H residue 61 VAL Chi-restraints excluded: chain H residue 72 LYS Chi-restraints excluded: chain H residue 121 ASP Chi-restraints excluded: chain H residue 150 THR Chi-restraints excluded: chain H residue 174 VAL Chi-restraints excluded: chain H residue 193 GLU Chi-restraints excluded: chain H residue 256 THR Chi-restraints excluded: chain H residue 271 LEU Chi-restraints excluded: chain H residue 281 VAL Chi-restraints excluded: chain H residue 327 LEU Chi-restraints excluded: chain H residue 355 LEU Chi-restraints excluded: chain H residue 376 VAL Chi-restraints excluded: chain H residue 438 VAL Chi-restraints excluded: chain H residue 445 THR Chi-restraints excluded: chain H residue 466 VAL Chi-restraints excluded: chain H residue 483 ILE Chi-restraints excluded: chain H residue 525 VAL Chi-restraints excluded: chain H residue 592 MET Chi-restraints excluded: chain H residue 699 LEU Chi-restraints excluded: chain H residue 705 MET Chi-restraints excluded: chain H residue 794 VAL Chi-restraints excluded: chain I residue 15 THR Chi-restraints excluded: chain I residue 21 ASP Chi-restraints excluded: chain I residue 94 VAL Chi-restraints excluded: chain I residue 121 ASP Chi-restraints excluded: chain I residue 236 ILE Chi-restraints excluded: chain I residue 249 THR Chi-restraints excluded: chain I residue 285 SER Chi-restraints excluded: chain I residue 313 THR Chi-restraints excluded: chain I residue 321 THR Chi-restraints excluded: chain I residue 331 THR Chi-restraints excluded: chain I residue 388 THR Chi-restraints excluded: chain I residue 416 VAL Chi-restraints excluded: chain I residue 457 VAL Chi-restraints excluded: chain I residue 546 ASP Chi-restraints excluded: chain I residue 563 ASN Chi-restraints excluded: chain I residue 570 ASP Chi-restraints excluded: chain I residue 627 VAL Chi-restraints excluded: chain I residue 662 ASN Chi-restraints excluded: chain I residue 715 LEU Chi-restraints excluded: chain I residue 745 THR Chi-restraints excluded: chain I residue 778 LEU Chi-restraints excluded: chain I residue 819 THR Chi-restraints excluded: chain I residue 839 LEU Chi-restraints excluded: chain I residue 881 MET Chi-restraints excluded: chain J residue 74 LEU Chi-restraints excluded: chain J residue 116 ASP Chi-restraints excluded: chain J residue 120 GLU Chi-restraints excluded: chain J residue 204 VAL Chi-restraints excluded: chain J residue 227 VAL Chi-restraints excluded: chain J residue 254 VAL Chi-restraints excluded: chain J residue 299 THR Chi-restraints excluded: chain J residue 327 LEU Chi-restraints excluded: chain J residue 331 THR Chi-restraints excluded: chain J residue 355 LEU Chi-restraints excluded: chain J residue 365 MET Chi-restraints excluded: chain J residue 371 MET Chi-restraints excluded: chain J residue 404 ASP Chi-restraints excluded: chain J residue 407 LEU Chi-restraints excluded: chain J residue 411 ASN Chi-restraints excluded: chain J residue 412 THR Chi-restraints excluded: chain J residue 414 VAL Chi-restraints excluded: chain J residue 417 ASN Chi-restraints excluded: chain J residue 487 THR Chi-restraints excluded: chain J residue 493 THR Chi-restraints excluded: chain J residue 537 ASP Chi-restraints excluded: chain J residue 538 LEU Chi-restraints excluded: chain J residue 595 VAL Chi-restraints excluded: chain J residue 617 LEU Chi-restraints excluded: chain J residue 662 ASN Chi-restraints excluded: chain J residue 699 LEU Chi-restraints excluded: chain J residue 729 THR Chi-restraints excluded: chain J residue 766 MET Chi-restraints excluded: chain J residue 777 VAL Chi-restraints excluded: chain J residue 780 THR Chi-restraints excluded: chain J residue 819 THR Chi-restraints excluded: chain K residue 14 THR Chi-restraints excluded: chain K residue 15 THR Chi-restraints excluded: chain K residue 94 VAL Chi-restraints excluded: chain K residue 137 ILE Chi-restraints excluded: chain K residue 174 VAL Chi-restraints excluded: chain K residue 216 ILE Chi-restraints excluded: chain K residue 271 LEU Chi-restraints excluded: chain K residue 313 THR Chi-restraints excluded: chain K residue 321 THR Chi-restraints excluded: chain K residue 326 ILE Chi-restraints excluded: chain K residue 328 THR Chi-restraints excluded: chain K residue 337 LEU Chi-restraints excluded: chain K residue 343 ILE Chi-restraints excluded: chain K residue 347 LEU Chi-restraints excluded: chain K residue 379 LEU Chi-restraints excluded: chain K residue 415 GLN Chi-restraints excluded: chain K residue 447 THR Chi-restraints excluded: chain K residue 583 SER Chi-restraints excluded: chain K residue 627 VAL Chi-restraints excluded: chain K residue 641 LEU Chi-restraints excluded: chain K residue 710 LEU Chi-restraints excluded: chain K residue 768 ASP Chi-restraints excluded: chain K residue 772 VAL Chi-restraints excluded: chain K residue 835 THR Chi-restraints excluded: chain K residue 884 MET Chi-restraints excluded: chain K residue 890 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1001 random chunks: chunk 590 optimal weight: 7.9990 chunk 950 optimal weight: 0.9990 chunk 580 optimal weight: 0.9980 chunk 451 optimal weight: 20.0000 chunk 660 optimal weight: 4.9990 chunk 997 optimal weight: 1.9990 chunk 917 optimal weight: 9.9990 chunk 794 optimal weight: 6.9990 chunk 82 optimal weight: 8.9990 chunk 613 optimal weight: 8.9990 chunk 486 optimal weight: 0.6980 overall best weight: 1.9386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 335 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 501 ASN ** A 694 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 863 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 972 GLN ** A1146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 92 HIS ** B 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 829 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 411 ASN ** D 433 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 588 HIS ** D 796 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 535 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 829 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 437 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 352 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 417 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 433 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8851 moved from start: 0.3063 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.216 83092 Z= 0.232 Angle : 0.638 59.166 112767 Z= 0.325 Chirality : 0.044 0.564 12608 Planarity : 0.004 0.053 14610 Dihedral : 4.253 56.711 11270 Min Nonbonded Distance : 1.691 Molprobity Statistics. All-atom Clashscore : 10.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.86 % Favored : 95.14 % Rotamer: Outliers : 3.49 % Allowed : 21.43 % Favored : 75.08 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.02 (0.09), residues: 10024 helix: 0.38 (0.09), residues: 4095 sheet: -1.27 (0.15), residues: 1271 loop : -1.44 (0.09), residues: 4658 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP J 238 HIS 0.009 0.001 HIS A1027 PHE 0.020 0.001 PHE B 439 TYR 0.033 0.001 TYR G 515 ARG 0.033 0.000 ARG D 386 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20048 Ramachandran restraints generated. 10024 Oldfield, 0 Emsley, 10024 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20048 Ramachandran restraints generated. 10024 Oldfield, 0 Emsley, 10024 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1651 residues out of total 8884 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 310 poor density : 1341 time to evaluate : 7.172 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: A 137 ASN cc_start: 0.8918 (t0) cc_final: 0.8665 (p0) REVERT: A 171 MET cc_start: 0.8362 (mtp) cc_final: 0.7902 (mmt) REVERT: A 322 MET cc_start: 0.8624 (ttm) cc_final: 0.8298 (ttm) REVERT: A 360 TYR cc_start: 0.7611 (OUTLIER) cc_final: 0.5385 (p90) REVERT: A 363 LYS cc_start: 0.9029 (OUTLIER) cc_final: 0.7619 (mtmm) REVERT: A 427 ARG cc_start: 0.9175 (mmm160) cc_final: 0.8232 (tpp-160) REVERT: A 438 TYR cc_start: 0.8789 (m-80) cc_final: 0.8502 (m-80) REVERT: A 741 LEU cc_start: 0.9310 (mt) cc_final: 0.8817 (mt) REVERT: A 745 GLU cc_start: 0.8331 (mm-30) cc_final: 0.7948 (mm-30) REVERT: A 749 GLU cc_start: 0.8735 (tm-30) cc_final: 0.8483 (tp30) REVERT: A 761 TYR cc_start: 0.8186 (m-80) cc_final: 0.7623 (m-80) REVERT: A 771 LYS cc_start: 0.9326 (mtpt) cc_final: 0.9086 (mtpp) REVERT: A 778 LYS cc_start: 0.9192 (mmmt) cc_final: 0.8924 (tppt) REVERT: A 834 GLU cc_start: 0.8286 (pt0) cc_final: 0.7785 (pt0) REVERT: A 853 MET cc_start: 0.8644 (mmm) cc_final: 0.8151 (mmm) REVERT: A 916 LEU cc_start: 0.9435 (tp) cc_final: 0.9071 (tt) REVERT: A 943 ASP cc_start: 0.8718 (m-30) cc_final: 0.6703 (m-30) REVERT: A 990 MET cc_start: 0.8621 (tmm) cc_final: 0.7829 (tmm) REVERT: A 1020 ARG cc_start: 0.7602 (tpp-160) cc_final: 0.7088 (tpp-160) REVERT: A 1047 GLU cc_start: 0.8315 (mt-10) cc_final: 0.7873 (mt-10) REVERT: A 1095 ASP cc_start: 0.9176 (OUTLIER) cc_final: 0.8515 (p0) REVERT: A 1167 MET cc_start: 0.9044 (mmt) cc_final: 0.8775 (mmm) REVERT: A 1236 TYR cc_start: 0.9171 (t80) cc_final: 0.7814 (t80) REVERT: B 39 ILE cc_start: 0.9455 (OUTLIER) cc_final: 0.9106 (mt) REVERT: B 98 ARG cc_start: 0.8439 (mtt-85) cc_final: 0.7901 (mtp-110) REVERT: B 152 ASP cc_start: 0.7632 (p0) cc_final: 0.7355 (p0) REVERT: B 174 VAL cc_start: 0.9376 (OUTLIER) cc_final: 0.8184 (t) REVERT: B 335 GLN cc_start: 0.7430 (tm-30) cc_final: 0.7130 (tm-30) REVERT: B 712 GLU cc_start: 0.8577 (mt-10) cc_final: 0.8216 (mt-10) REVERT: B 835 THR cc_start: 0.9272 (OUTLIER) cc_final: 0.8887 (p) REVERT: C 225 GLU cc_start: 0.4674 (OUTLIER) cc_final: 0.3938 (tt0) REVERT: C 394 MET cc_start: 0.8854 (tpp) cc_final: 0.8536 (ttp) REVERT: C 456 ASP cc_start: 0.9024 (OUTLIER) cc_final: 0.8790 (p0) REVERT: C 461 GLU cc_start: 0.5948 (mm-30) cc_final: 0.5625 (mm-30) REVERT: C 481 GLU cc_start: 0.7240 (mt-10) cc_final: 0.6848 (mt-10) REVERT: C 701 ASP cc_start: 0.8747 (p0) cc_final: 0.8450 (p0) REVERT: C 848 MET cc_start: 0.9102 (mmm) cc_final: 0.8802 (mmm) REVERT: C 859 GLU cc_start: 0.8691 (mm-30) cc_final: 0.8157 (mm-30) REVERT: D 37 GLN cc_start: 0.9188 (mm110) cc_final: 0.8966 (mm-40) REVERT: D 316 GLN cc_start: 0.9148 (pp30) cc_final: 0.8451 (pp30) REVERT: D 500 MET cc_start: 0.9289 (tpp) cc_final: 0.9032 (tpt) REVERT: D 519 MET cc_start: 0.8492 (tpp) cc_final: 0.7851 (tpp) REVERT: D 527 PHE cc_start: 0.8771 (OUTLIER) cc_final: 0.8454 (m-10) REVERT: D 666 MET cc_start: 0.8082 (tmm) cc_final: 0.7809 (tmm) REVERT: D 835 THR cc_start: 0.9500 (OUTLIER) cc_final: 0.9150 (p) REVERT: D 856 ARG cc_start: 0.7841 (ttp-170) cc_final: 0.7089 (mpt180) REVERT: E 26 ASP cc_start: 0.7691 (m-30) cc_final: 0.7436 (m-30) REVERT: E 109 GLU cc_start: 0.8749 (tm-30) cc_final: 0.8324 (tm-30) REVERT: E 229 LEU cc_start: 0.9349 (OUTLIER) cc_final: 0.8986 (tp) REVERT: E 461 GLU cc_start: 0.5774 (mm-30) cc_final: 0.5032 (pt0) REVERT: E 519 MET cc_start: 0.9092 (mmm) cc_final: 0.8585 (tpp) REVERT: E 603 TYR cc_start: 0.9398 (t80) cc_final: 0.9037 (t80) REVERT: E 621 GLN cc_start: 0.9089 (tt0) cc_final: 0.8743 (tp-100) REVERT: E 643 ASP cc_start: 0.8598 (t70) cc_final: 0.8122 (t0) REVERT: E 681 LEU cc_start: 0.9645 (tp) cc_final: 0.9389 (tt) REVERT: E 720 ARG cc_start: 0.8792 (tmm-80) cc_final: 0.8298 (ttp-110) REVERT: E 881 MET cc_start: 0.8843 (mmm) cc_final: 0.8417 (mmm) REVERT: F 180 ARG cc_start: 0.8246 (ttm110) cc_final: 0.7998 (ttm110) REVERT: F 184 GLN cc_start: 0.9259 (tp40) cc_final: 0.8638 (tm-30) REVERT: F 240 GLU cc_start: 0.7762 (tm-30) cc_final: 0.7377 (tm-30) REVERT: F 291 MET cc_start: 0.8706 (tpp) cc_final: 0.8405 (mmm) REVERT: F 732 LEU cc_start: 0.9445 (mt) cc_final: 0.9084 (mp) REVERT: F 755 MET cc_start: 0.8797 (mmm) cc_final: 0.8594 (mmm) REVERT: F 786 TYR cc_start: 0.8489 (m-80) cc_final: 0.7613 (m-10) REVERT: G 77 GLU cc_start: 0.8513 (tp30) cc_final: 0.8153 (tp30) REVERT: G 95 MET cc_start: 0.8655 (mtp) cc_final: 0.8120 (ttm) REVERT: G 166 VAL cc_start: 0.9460 (t) cc_final: 0.9190 (m) REVERT: G 169 LYS cc_start: 0.9521 (mptt) cc_final: 0.9192 (mmtm) REVERT: G 379 LEU cc_start: 0.9442 (OUTLIER) cc_final: 0.9180 (pp) REVERT: G 394 MET cc_start: 0.8873 (tpp) cc_final: 0.8455 (tpp) REVERT: G 461 GLU cc_start: 0.4661 (mm-30) cc_final: 0.3819 (mm-30) REVERT: G 484 ASN cc_start: 0.8669 (t0) cc_final: 0.8455 (t0) REVERT: G 499 GLU cc_start: 0.8516 (mm-30) cc_final: 0.7845 (mm-30) REVERT: G 694 PHE cc_start: 0.9039 (OUTLIER) cc_final: 0.8192 (m-80) REVERT: G 705 MET cc_start: 0.8992 (OUTLIER) cc_final: 0.8602 (ttp) REVERT: G 731 MET cc_start: 0.9399 (tpt) cc_final: 0.8960 (tpp) REVERT: G 764 ARG cc_start: 0.8960 (tpt-90) cc_final: 0.8674 (tpt-90) REVERT: G 769 ASP cc_start: 0.8936 (t0) cc_final: 0.8600 (t0) REVERT: G 770 ASP cc_start: 0.8712 (m-30) cc_final: 0.8207 (m-30) REVERT: G 882 ARG cc_start: 0.8624 (mtm180) cc_final: 0.7902 (ptm-80) REVERT: H 121 ASP cc_start: 0.9078 (OUTLIER) cc_final: 0.8505 (p0) REVERT: H 355 LEU cc_start: 0.9144 (OUTLIER) cc_final: 0.8871 (pp) REVERT: H 371 MET cc_start: 0.8985 (mtt) cc_final: 0.8603 (mtp) REVERT: H 685 GLU cc_start: 0.7884 (tp30) cc_final: 0.7365 (tp30) REVERT: H 686 GLU cc_start: 0.8545 (tp30) cc_final: 0.8167 (tp30) REVERT: H 699 LEU cc_start: 0.9339 (OUTLIER) cc_final: 0.8606 (pp) REVERT: H 723 GLN cc_start: 0.9041 (tp40) cc_final: 0.8825 (tm-30) REVERT: H 731 MET cc_start: 0.8931 (tpp) cc_final: 0.8702 (ttt) REVERT: H 764 ARG cc_start: 0.8725 (ttp80) cc_final: 0.8286 (tmm-80) REVERT: H 769 ASP cc_start: 0.8977 (t0) cc_final: 0.8577 (t70) REVERT: H 778 LEU cc_start: 0.8724 (mt) cc_final: 0.8059 (mt) REVERT: H 786 TYR cc_start: 0.9029 (m-80) cc_final: 0.8826 (m-10) REVERT: I 45 GLN cc_start: 0.8631 (tp40) cc_final: 0.7867 (tp-100) REVERT: I 51 MET cc_start: 0.8576 (tmm) cc_final: 0.8324 (tmm) REVERT: I 301 GLU cc_start: 0.8039 (pt0) cc_final: 0.7833 (pt0) REVERT: I 335 GLN cc_start: 0.8094 (tp40) cc_final: 0.7843 (tp40) REVERT: I 480 ARG cc_start: 0.8004 (mtm110) cc_final: 0.7635 (ptp90) REVERT: I 519 MET cc_start: 0.8788 (mmm) cc_final: 0.8461 (tpp) REVERT: I 628 LEU cc_start: 0.9446 (mm) cc_final: 0.9134 (mt) REVERT: I 702 GLN cc_start: 0.8731 (mt0) cc_final: 0.8448 (mp10) REVERT: I 819 THR cc_start: 0.9440 (OUTLIER) cc_final: 0.9233 (p) REVERT: I 839 LEU cc_start: 0.9043 (OUTLIER) cc_final: 0.8612 (pp) REVERT: I 892 MET cc_start: 0.8616 (tpp) cc_final: 0.8317 (ttt) REVERT: J 70 ASP cc_start: 0.8749 (t70) cc_final: 0.8272 (t0) REVERT: J 407 LEU cc_start: 0.9415 (OUTLIER) cc_final: 0.9181 (pp) REVERT: J 411 ASN cc_start: 0.8955 (OUTLIER) cc_final: 0.8595 (p0) REVERT: J 519 MET cc_start: 0.9391 (mmm) cc_final: 0.8343 (tpp) REVERT: J 699 LEU cc_start: 0.9341 (OUTLIER) cc_final: 0.8992 (pp) REVERT: J 733 GLU cc_start: 0.8630 (mm-30) cc_final: 0.8398 (tm-30) REVERT: J 769 ASP cc_start: 0.8769 (t0) cc_final: 0.8552 (t0) REVERT: J 848 MET cc_start: 0.8644 (mmm) cc_final: 0.8283 (mmt) REVERT: K 51 MET cc_start: 0.8253 (tmm) cc_final: 0.8042 (tmm) REVERT: K 116 ASP cc_start: 0.8564 (t70) cc_final: 0.8340 (t0) REVERT: K 216 ILE cc_start: 0.9516 (OUTLIER) cc_final: 0.9284 (mp) REVERT: K 259 ARG cc_start: 0.8282 (ttt-90) cc_final: 0.8049 (ttp80) REVERT: K 265 TRP cc_start: 0.9211 (m-10) cc_final: 0.8854 (m-10) REVERT: K 379 LEU cc_start: 0.9313 (OUTLIER) cc_final: 0.8938 (pp) REVERT: K 447 THR cc_start: 0.9216 (OUTLIER) cc_final: 0.8978 (m) REVERT: K 461 GLU cc_start: 0.5453 (mm-30) cc_final: 0.5209 (mm-30) REVERT: K 484 ASN cc_start: 0.8883 (t0) cc_final: 0.8603 (t0) REVERT: K 500 MET cc_start: 0.9251 (tpp) cc_final: 0.9045 (tpp) REVERT: K 710 LEU cc_start: 0.8988 (OUTLIER) cc_final: 0.8779 (mm) REVERT: K 731 MET cc_start: 0.9242 (tpt) cc_final: 0.8875 (mmm) REVERT: K 764 ARG cc_start: 0.9128 (tpt-90) cc_final: 0.8896 (tpt90) REVERT: K 786 TYR cc_start: 0.8743 (m-80) cc_final: 0.8260 (m-80) REVERT: K 881 MET cc_start: 0.9126 (mmm) cc_final: 0.8645 (mmm) REVERT: K 892 MET cc_start: 0.8545 (ttp) cc_final: 0.8288 (ttp) outliers start: 310 outliers final: 275 residues processed: 1540 average time/residue: 0.7433 time to fit residues: 1991.5310 Evaluate side-chains 1631 residues out of total 8884 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 301 poor density : 1330 time to evaluate : 7.184 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 108 LEU Chi-restraints excluded: chain A residue 144 ASP Chi-restraints excluded: chain A residue 149 VAL Chi-restraints excluded: chain A residue 201 THR Chi-restraints excluded: chain A residue 220 MET Chi-restraints excluded: chain A residue 243 LEU Chi-restraints excluded: chain A residue 285 THR Chi-restraints excluded: chain A residue 299 LYS Chi-restraints excluded: chain A residue 352 LYS Chi-restraints excluded: chain A residue 360 TYR Chi-restraints excluded: chain A residue 363 LYS Chi-restraints excluded: chain A residue 386 TRP Chi-restraints excluded: chain A residue 387 VAL Chi-restraints excluded: chain A residue 394 PHE Chi-restraints excluded: chain A residue 436 ASP Chi-restraints excluded: chain A residue 481 LEU Chi-restraints excluded: chain A residue 496 LEU Chi-restraints excluded: chain A residue 501 ASN Chi-restraints excluded: chain A residue 522 ILE Chi-restraints excluded: chain A residue 534 LEU Chi-restraints excluded: chain A residue 540 LEU Chi-restraints excluded: chain A residue 550 ILE Chi-restraints excluded: chain A residue 558 ILE Chi-restraints excluded: chain A residue 562 VAL Chi-restraints excluded: chain A residue 594 ILE Chi-restraints excluded: chain A residue 657 LEU Chi-restraints excluded: chain A residue 680 VAL Chi-restraints excluded: chain A residue 728 LEU Chi-restraints excluded: chain A residue 757 LEU Chi-restraints excluded: chain A residue 760 GLN Chi-restraints excluded: chain A residue 762 VAL Chi-restraints excluded: chain A residue 870 LEU Chi-restraints excluded: chain A residue 885 THR Chi-restraints excluded: chain A residue 886 ILE Chi-restraints excluded: chain A residue 1016 PHE Chi-restraints excluded: chain A residue 1034 SER Chi-restraints excluded: chain A residue 1052 LEU Chi-restraints excluded: chain A residue 1081 TYR Chi-restraints excluded: chain A residue 1095 ASP Chi-restraints excluded: chain A residue 1145 LEU Chi-restraints excluded: chain A residue 1157 VAL Chi-restraints excluded: chain A residue 1209 VAL Chi-restraints excluded: chain A residue 1238 THR Chi-restraints excluded: chain A residue 1258 VAL Chi-restraints excluded: chain B residue 33 VAL Chi-restraints excluded: chain B residue 39 ILE Chi-restraints excluded: chain B residue 40 MET Chi-restraints excluded: chain B residue 57 VAL Chi-restraints excluded: chain B residue 61 VAL Chi-restraints excluded: chain B residue 94 VAL Chi-restraints excluded: chain B residue 174 VAL Chi-restraints excluded: chain B residue 187 LEU Chi-restraints excluded: chain B residue 224 ILE Chi-restraints excluded: chain B residue 227 VAL Chi-restraints excluded: chain B residue 254 VAL Chi-restraints excluded: chain B residue 258 PHE Chi-restraints excluded: chain B residue 271 LEU Chi-restraints excluded: chain B residue 355 LEU Chi-restraints excluded: chain B residue 369 VAL Chi-restraints excluded: chain B residue 407 LEU Chi-restraints excluded: chain B residue 408 TYR Chi-restraints excluded: chain B residue 421 THR Chi-restraints excluded: chain B residue 493 THR Chi-restraints excluded: chain B residue 571 VAL Chi-restraints excluded: chain B residue 655 SER Chi-restraints excluded: chain B residue 656 HIS Chi-restraints excluded: chain B residue 672 LEU Chi-restraints excluded: chain B residue 698 MET Chi-restraints excluded: chain B residue 718 ILE Chi-restraints excluded: chain B residue 724 GLU Chi-restraints excluded: chain B residue 777 VAL Chi-restraints excluded: chain B residue 780 THR Chi-restraints excluded: chain B residue 781 VAL Chi-restraints excluded: chain B residue 792 ASP Chi-restraints excluded: chain B residue 835 THR Chi-restraints excluded: chain B residue 845 THR Chi-restraints excluded: chain B residue 848 MET Chi-restraints excluded: chain B residue 853 ILE Chi-restraints excluded: chain B residue 875 VAL Chi-restraints excluded: chain C residue 117 VAL Chi-restraints excluded: chain C residue 166 VAL Chi-restraints excluded: chain C residue 171 VAL Chi-restraints excluded: chain C residue 204 VAL Chi-restraints excluded: chain C residue 225 GLU Chi-restraints excluded: chain C residue 326 ILE Chi-restraints excluded: chain C residue 378 HIS Chi-restraints excluded: chain C residue 379 LEU Chi-restraints excluded: chain C residue 388 THR Chi-restraints excluded: chain C residue 390 LEU Chi-restraints excluded: chain C residue 416 VAL Chi-restraints excluded: chain C residue 456 ASP Chi-restraints excluded: chain C residue 466 VAL Chi-restraints excluded: chain C residue 487 THR Chi-restraints excluded: chain C residue 492 MET Chi-restraints excluded: chain C residue 503 MET Chi-restraints excluded: chain C residue 510 ASP Chi-restraints excluded: chain C residue 519 MET Chi-restraints excluded: chain C residue 563 ASN Chi-restraints excluded: chain C residue 583 SER Chi-restraints excluded: chain C residue 592 MET Chi-restraints excluded: chain C residue 661 ILE Chi-restraints excluded: chain C residue 683 LEU Chi-restraints excluded: chain C residue 696 ASP Chi-restraints excluded: chain C residue 703 VAL Chi-restraints excluded: chain C residue 742 VAL Chi-restraints excluded: chain C residue 778 LEU Chi-restraints excluded: chain C residue 870 LEU Chi-restraints excluded: chain C residue 890 LEU Chi-restraints excluded: chain C residue 900 THR Chi-restraints excluded: chain D residue 204 VAL Chi-restraints excluded: chain D residue 271 LEU Chi-restraints excluded: chain D residue 355 LEU Chi-restraints excluded: chain D residue 357 LEU Chi-restraints excluded: chain D residue 375 VAL Chi-restraints excluded: chain D residue 386 ARG Chi-restraints excluded: chain D residue 391 THR Chi-restraints excluded: chain D residue 407 LEU Chi-restraints excluded: chain D residue 455 ILE Chi-restraints excluded: chain D residue 527 PHE Chi-restraints excluded: chain D residue 576 LEU Chi-restraints excluded: chain D residue 685 GLU Chi-restraints excluded: chain D residue 780 THR Chi-restraints excluded: chain D residue 835 THR Chi-restraints excluded: chain D residue 840 VAL Chi-restraints excluded: chain D residue 847 THR Chi-restraints excluded: chain D residue 857 ILE Chi-restraints excluded: chain D residue 884 MET Chi-restraints excluded: chain E residue 12 ILE Chi-restraints excluded: chain E residue 15 THR Chi-restraints excluded: chain E residue 21 ASP Chi-restraints excluded: chain E residue 56 GLU Chi-restraints excluded: chain E residue 95 MET Chi-restraints excluded: chain E residue 117 VAL Chi-restraints excluded: chain E residue 229 LEU Chi-restraints excluded: chain E residue 266 VAL Chi-restraints excluded: chain E residue 271 LEU Chi-restraints excluded: chain E residue 314 LEU Chi-restraints excluded: chain E residue 315 THR Chi-restraints excluded: chain E residue 320 THR Chi-restraints excluded: chain E residue 354 ILE Chi-restraints excluded: chain E residue 359 ILE Chi-restraints excluded: chain E residue 388 THR Chi-restraints excluded: chain E residue 406 LEU Chi-restraints excluded: chain E residue 415 GLN Chi-restraints excluded: chain E residue 492 MET Chi-restraints excluded: chain E residue 504 LEU Chi-restraints excluded: chain E residue 510 ASP Chi-restraints excluded: chain E residue 627 VAL Chi-restraints excluded: chain E residue 900 THR Chi-restraints excluded: chain F residue 94 VAL Chi-restraints excluded: chain F residue 95 MET Chi-restraints excluded: chain F residue 163 VAL Chi-restraints excluded: chain F residue 182 MET Chi-restraints excluded: chain F residue 191 ILE Chi-restraints excluded: chain F residue 229 LEU Chi-restraints excluded: chain F residue 271 LEU Chi-restraints excluded: chain F residue 321 THR Chi-restraints excluded: chain F residue 327 LEU Chi-restraints excluded: chain F residue 331 THR Chi-restraints excluded: chain F residue 391 THR Chi-restraints excluded: chain F residue 408 TYR Chi-restraints excluded: chain F residue 412 THR Chi-restraints excluded: chain F residue 445 THR Chi-restraints excluded: chain F residue 487 THR Chi-restraints excluded: chain F residue 662 ASN Chi-restraints excluded: chain F residue 705 MET Chi-restraints excluded: chain F residue 741 VAL Chi-restraints excluded: chain F residue 780 THR Chi-restraints excluded: chain F residue 795 LEU Chi-restraints excluded: chain F residue 814 THR Chi-restraints excluded: chain G residue 14 THR Chi-restraints excluded: chain G residue 21 ASP Chi-restraints excluded: chain G residue 57 VAL Chi-restraints excluded: chain G residue 61 VAL Chi-restraints excluded: chain G residue 116 ASP Chi-restraints excluded: chain G residue 156 MET Chi-restraints excluded: chain G residue 240 GLU Chi-restraints excluded: chain G residue 262 ASP Chi-restraints excluded: chain G residue 264 ILE Chi-restraints excluded: chain G residue 271 LEU Chi-restraints excluded: chain G residue 273 VAL Chi-restraints excluded: chain G residue 278 VAL Chi-restraints excluded: chain G residue 321 THR Chi-restraints excluded: chain G residue 354 ILE Chi-restraints excluded: chain G residue 379 LEU Chi-restraints excluded: chain G residue 390 LEU Chi-restraints excluded: chain G residue 416 VAL Chi-restraints excluded: chain G residue 492 MET Chi-restraints excluded: chain G residue 501 LEU Chi-restraints excluded: chain G residue 546 ASP Chi-restraints excluded: chain G residue 619 LEU Chi-restraints excluded: chain G residue 694 PHE Chi-restraints excluded: chain G residue 705 MET Chi-restraints excluded: chain G residue 742 VAL Chi-restraints excluded: chain G residue 777 VAL Chi-restraints excluded: chain G residue 837 ASP Chi-restraints excluded: chain G residue 847 THR Chi-restraints excluded: chain H residue 61 VAL Chi-restraints excluded: chain H residue 72 LYS Chi-restraints excluded: chain H residue 121 ASP Chi-restraints excluded: chain H residue 150 THR Chi-restraints excluded: chain H residue 174 VAL Chi-restraints excluded: chain H residue 193 GLU Chi-restraints excluded: chain H residue 256 THR Chi-restraints excluded: chain H residue 271 LEU Chi-restraints excluded: chain H residue 281 VAL Chi-restraints excluded: chain H residue 327 LEU Chi-restraints excluded: chain H residue 355 LEU Chi-restraints excluded: chain H residue 376 VAL Chi-restraints excluded: chain H residue 438 VAL Chi-restraints excluded: chain H residue 445 THR Chi-restraints excluded: chain H residue 466 VAL Chi-restraints excluded: chain H residue 483 ILE Chi-restraints excluded: chain H residue 525 VAL Chi-restraints excluded: chain H residue 592 MET Chi-restraints excluded: chain H residue 699 LEU Chi-restraints excluded: chain H residue 705 MET Chi-restraints excluded: chain H residue 794 VAL Chi-restraints excluded: chain I residue 15 THR Chi-restraints excluded: chain I residue 21 ASP Chi-restraints excluded: chain I residue 94 VAL Chi-restraints excluded: chain I residue 121 ASP Chi-restraints excluded: chain I residue 150 THR Chi-restraints excluded: chain I residue 236 ILE Chi-restraints excluded: chain I residue 249 THR Chi-restraints excluded: chain I residue 285 SER Chi-restraints excluded: chain I residue 313 THR Chi-restraints excluded: chain I residue 321 THR Chi-restraints excluded: chain I residue 331 THR Chi-restraints excluded: chain I residue 388 THR Chi-restraints excluded: chain I residue 416 VAL Chi-restraints excluded: chain I residue 457 VAL Chi-restraints excluded: chain I residue 493 THR Chi-restraints excluded: chain I residue 546 ASP Chi-restraints excluded: chain I residue 563 ASN Chi-restraints excluded: chain I residue 570 ASP Chi-restraints excluded: chain I residue 627 VAL Chi-restraints excluded: chain I residue 662 ASN Chi-restraints excluded: chain I residue 715 LEU Chi-restraints excluded: chain I residue 745 THR Chi-restraints excluded: chain I residue 778 LEU Chi-restraints excluded: chain I residue 819 THR Chi-restraints excluded: chain I residue 839 LEU Chi-restraints excluded: chain I residue 881 MET Chi-restraints excluded: chain J residue 74 LEU Chi-restraints excluded: chain J residue 116 ASP Chi-restraints excluded: chain J residue 120 GLU Chi-restraints excluded: chain J residue 174 VAL Chi-restraints excluded: chain J residue 204 VAL Chi-restraints excluded: chain J residue 227 VAL Chi-restraints excluded: chain J residue 254 VAL Chi-restraints excluded: chain J residue 271 LEU Chi-restraints excluded: chain J residue 299 THR Chi-restraints excluded: chain J residue 327 LEU Chi-restraints excluded: chain J residue 331 THR Chi-restraints excluded: chain J residue 355 LEU Chi-restraints excluded: chain J residue 371 MET Chi-restraints excluded: chain J residue 404 ASP Chi-restraints excluded: chain J residue 407 LEU Chi-restraints excluded: chain J residue 411 ASN Chi-restraints excluded: chain J residue 412 THR Chi-restraints excluded: chain J residue 414 VAL Chi-restraints excluded: chain J residue 417 ASN Chi-restraints excluded: chain J residue 487 THR Chi-restraints excluded: chain J residue 493 THR Chi-restraints excluded: chain J residue 537 ASP Chi-restraints excluded: chain J residue 538 LEU Chi-restraints excluded: chain J residue 595 VAL Chi-restraints excluded: chain J residue 617 LEU Chi-restraints excluded: chain J residue 662 ASN Chi-restraints excluded: chain J residue 699 LEU Chi-restraints excluded: chain J residue 729 THR Chi-restraints excluded: chain J residue 766 MET Chi-restraints excluded: chain J residue 777 VAL Chi-restraints excluded: chain J residue 780 THR Chi-restraints excluded: chain J residue 819 THR Chi-restraints excluded: chain K residue 14 THR Chi-restraints excluded: chain K residue 94 VAL Chi-restraints excluded: chain K residue 137 ILE Chi-restraints excluded: chain K residue 174 VAL Chi-restraints excluded: chain K residue 216 ILE Chi-restraints excluded: chain K residue 271 LEU Chi-restraints excluded: chain K residue 313 THR Chi-restraints excluded: chain K residue 321 THR Chi-restraints excluded: chain K residue 326 ILE Chi-restraints excluded: chain K residue 328 THR Chi-restraints excluded: chain K residue 337 LEU Chi-restraints excluded: chain K residue 343 ILE Chi-restraints excluded: chain K residue 347 LEU Chi-restraints excluded: chain K residue 379 LEU Chi-restraints excluded: chain K residue 415 GLN Chi-restraints excluded: chain K residue 447 THR Chi-restraints excluded: chain K residue 583 SER Chi-restraints excluded: chain K residue 627 VAL Chi-restraints excluded: chain K residue 641 LEU Chi-restraints excluded: chain K residue 710 LEU Chi-restraints excluded: chain K residue 768 ASP Chi-restraints excluded: chain K residue 772 VAL Chi-restraints excluded: chain K residue 835 THR Chi-restraints excluded: chain K residue 884 MET Chi-restraints excluded: chain K residue 890 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1001 random chunks: chunk 630 optimal weight: 1.9990 chunk 845 optimal weight: 10.0000 chunk 243 optimal weight: 0.0030 chunk 732 optimal weight: 9.9990 chunk 117 optimal weight: 20.0000 chunk 220 optimal weight: 7.9990 chunk 795 optimal weight: 8.9990 chunk 332 optimal weight: 6.9990 chunk 816 optimal weight: 30.0000 chunk 100 optimal weight: 2.9990 chunk 146 optimal weight: 10.0000 overall best weight: 3.9998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 335 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 501 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 694 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 863 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 829 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 433 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 588 HIS ** D 796 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 532 GLN ** E 535 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 829 ASN ** H 437 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 352 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 417 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 433 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3269 r_free = 0.3269 target = 0.096233 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.2850 r_free = 0.2850 target = 0.072466 restraints weight = 184277.262| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.2895 r_free = 0.2895 target = 0.074827 restraints weight = 77737.616| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.2922 r_free = 0.2922 target = 0.076301 restraints weight = 44469.671| |-----------------------------------------------------------------------------| r_work (final): 0.2883 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8843 moved from start: 0.3107 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 83092 Z= 0.215 Angle : 0.590 12.338 112767 Z= 0.288 Chirality : 0.044 0.303 12608 Planarity : 0.004 0.058 14610 Dihedral : 4.231 56.975 11270 Min Nonbonded Distance : 2.093 Molprobity Statistics. All-atom Clashscore : 9.19 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.85 % Favored : 95.15 % Rotamer: Outliers : 3.50 % Allowed : 21.43 % Favored : 75.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.96 (0.09), residues: 10024 helix: 0.44 (0.09), residues: 4101 sheet: -1.24 (0.15), residues: 1273 loop : -1.41 (0.09), residues: 4650 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP G 637 HIS 0.006 0.001 HIS K 523 PHE 0.034 0.001 PHE B 439 TYR 0.022 0.001 TYR H 217 ARG 0.014 0.000 ARG B 233 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 27007.49 seconds wall clock time: 469 minutes 59.30 seconds (28199.30 seconds total)