Starting phenix.real_space_refine on Thu Mar 21 06:53:34 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yf0_33780/03_2024/7yf0_33780.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yf0_33780/03_2024/7yf0_33780.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.4 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yf0_33780/03_2024/7yf0_33780.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yf0_33780/03_2024/7yf0_33780.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yf0_33780/03_2024/7yf0_33780.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yf0_33780/03_2024/7yf0_33780.pdb" } resolution = 3.4 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= 0.021 sd= 0.128 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: 5 Type Number sf(0) Gaussians Zn 7 6.06 5 S 756 5.16 5 C 91398 2.51 5 N 24425 2.21 5 O 26855 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "1 ARG 99": "NH1" <-> "NH2" Residue "2 ARG 99": "NH1" <-> "NH2" Residue "3 ARG 99": "NH1" <-> "NH2" Residue "5 ARG 99": "NH1" <-> "NH2" Residue "A ARG 242": "NH1" <-> "NH2" Residue "A ARG 347": "NH1" <-> "NH2" Residue "A ARG 392": "NH1" <-> "NH2" Residue "A ARG 436": "NH1" <-> "NH2" Residue "A ARG 545": "NH1" <-> "NH2" Residue "A ARG 582": "NH1" <-> "NH2" Residue "A ARG 592": "NH1" <-> "NH2" Residue "A ARG 767": "NH1" <-> "NH2" Residue "A ARG 880": "NH1" <-> "NH2" Residue "A ARG 947": "NH1" <-> "NH2" Residue "A ARG 956": "NH1" <-> "NH2" Residue "A ARG 1007": "NH1" <-> "NH2" Residue "A ARG 1082": "NH1" <-> "NH2" Residue "A ARG 1120": "NH1" <-> "NH2" Residue "A ARG 1207": "NH1" <-> "NH2" Residue "B ARG 242": "NH1" <-> "NH2" Residue "B ARG 347": "NH1" <-> "NH2" Residue "B ARG 392": "NH1" <-> "NH2" Residue "B ARG 436": "NH1" <-> "NH2" Residue "B ARG 582": "NH1" <-> "NH2" Residue "B ARG 592": "NH1" <-> "NH2" Residue "B ARG 767": "NH1" <-> "NH2" Residue "B ARG 880": "NH1" <-> "NH2" Residue "B ARG 947": "NH1" <-> "NH2" Residue "B ARG 956": "NH1" <-> "NH2" Residue "B ARG 1007": "NH1" <-> "NH2" Residue "B TYR 1035": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 1042": "NH1" <-> "NH2" Residue "B ARG 1082": "NH1" <-> "NH2" Residue "B ARG 1120": "NH1" <-> "NH2" Residue "B ARG 1136": "NH1" <-> "NH2" Residue "B ARG 1207": "NH1" <-> "NH2" Residue "C ARG 347": "NH1" <-> "NH2" Residue "C ARG 392": "NH1" <-> "NH2" Residue "C ARG 436": "NH1" <-> "NH2" Residue "C ARG 592": "NH1" <-> "NH2" Residue "C ARG 711": "NH1" <-> "NH2" Residue "C ARG 767": "NH1" <-> "NH2" Residue "C ARG 880": "NH1" <-> "NH2" Residue "C ARG 947": "NH1" <-> "NH2" Residue "C ARG 956": "NH1" <-> "NH2" Residue "C ARG 1007": "NH1" <-> "NH2" Residue "C ARG 1042": "NH1" <-> "NH2" Residue "C ARG 1082": "NH1" <-> "NH2" Residue "C ARG 1120": "NH1" <-> "NH2" Residue "C ARG 1207": "NH1" <-> "NH2" Residue "D ARG 254": "NH1" <-> "NH2" Residue "D ARG 347": "NH1" <-> "NH2" Residue "D ARG 392": "NH1" <-> "NH2" Residue "D ARG 436": "NH1" <-> "NH2" Residue "D ARG 582": "NH1" <-> "NH2" Residue "D ARG 592": "NH1" <-> "NH2" Residue "D ARG 767": "NH1" <-> "NH2" Residue "D ARG 947": "NH1" <-> "NH2" Residue "D ARG 1007": "NH1" <-> "NH2" Residue "D ARG 1079": "NH1" <-> "NH2" Residue "D ARG 1082": "NH1" <-> "NH2" Residue "D ARG 1120": "NH1" <-> "NH2" Residue "D ARG 1207": "NH1" <-> "NH2" Residue "D TYR 1254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 242": "NH1" <-> "NH2" Residue "E ARG 347": "NH1" <-> "NH2" Residue "E ARG 392": "NH1" <-> "NH2" Residue "E ARG 436": "NH1" <-> "NH2" Residue "E ARG 582": "NH1" <-> "NH2" Residue "E ARG 592": "NH1" <-> "NH2" Residue "E ARG 780": "NH1" <-> "NH2" Residue "E ARG 880": "NH1" <-> "NH2" Residue "E ARG 947": "NH1" <-> "NH2" Residue "E ARG 1082": "NH1" <-> "NH2" Residue "E ARG 1120": "NH1" <-> "NH2" Residue "E ARG 1207": "NH1" <-> "NH2" Residue "H ARG 21": "NH1" <-> "NH2" Residue "H ARG 91": "NH1" <-> "NH2" Residue "H ARG 110": "NH1" <-> "NH2" Residue "H PHE 157": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 170": "NH1" <-> "NH2" Residue "H ARG 209": "NH1" <-> "NH2" Residue "H ARG 269": "NH1" <-> "NH2" Residue "H ARG 300": "NH1" <-> "NH2" Residue "H TYR 350": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 371": "NH1" <-> "NH2" Residue "H ARG 423": "NH1" <-> "NH2" Residue "H ARG 481": "NH1" <-> "NH2" Residue "H ARG 507": "NH1" <-> "NH2" Residue "H ARG 548": "NH1" <-> "NH2" Residue "H ARG 680": "NH1" <-> "NH2" Residue "H ARG 738": "NH1" <-> "NH2" Residue "H ARG 757": "NH1" <-> "NH2" Residue "H ARG 770": "NH1" <-> "NH2" Residue "H TYR 872": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 882": "NH1" <-> "NH2" Residue "H ARG 912": "NH1" <-> "NH2" Residue "H TYR 960": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 21": "NH1" <-> "NH2" Residue "I ARG 91": "NH1" <-> "NH2" Residue "I ARG 110": "NH1" <-> "NH2" Residue "I PHE 157": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 170": "NH1" <-> "NH2" Residue "I TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 209": "NH1" <-> "NH2" Residue "I ARG 269": "NH1" <-> "NH2" Residue "I ARG 300": "NH1" <-> "NH2" Residue "I TYR 350": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 371": "NH1" <-> "NH2" Residue "I ARG 423": "NH1" <-> "NH2" Residue "I ARG 481": "NH1" <-> "NH2" Residue "I ARG 507": "NH1" <-> "NH2" Residue "I ARG 548": "NH1" <-> "NH2" Residue "I ARG 680": "NH1" <-> "NH2" Residue "I ARG 738": "NH1" <-> "NH2" Residue "I ARG 757": "NH1" <-> "NH2" Residue "I ARG 770": "NH1" <-> "NH2" Residue "I TYR 872": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 882": "NH1" <-> "NH2" Residue "I ARG 912": "NH1" <-> "NH2" Residue "I TYR 960": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 21": "NH1" <-> "NH2" Residue "J ARG 91": "NH1" <-> "NH2" Residue "J ARG 110": "NH1" <-> "NH2" Residue "J PHE 157": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 170": "NH1" <-> "NH2" Residue "J TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 209": "NH1" <-> "NH2" Residue "J ARG 269": "NH1" <-> "NH2" Residue "J ARG 300": "NH1" <-> "NH2" Residue "J TYR 350": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 371": "NH1" <-> "NH2" Residue "J ARG 423": "NH1" <-> "NH2" Residue "J ARG 481": "NH1" <-> "NH2" Residue "J ARG 507": "NH1" <-> "NH2" Residue "J ARG 548": "NH1" <-> "NH2" Residue "J ARG 680": "NH1" <-> "NH2" Residue "J ARG 738": "NH1" <-> "NH2" Residue "J ARG 757": "NH1" <-> "NH2" Residue "J ARG 770": "NH1" <-> "NH2" Residue "J TYR 872": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 882": "NH1" <-> "NH2" Residue "J ARG 912": "NH1" <-> "NH2" Residue "J TYR 960": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 21": "NH1" <-> "NH2" Residue "K ARG 91": "NH1" <-> "NH2" Residue "K ARG 110": "NH1" <-> "NH2" Residue "K PHE 157": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 170": "NH1" <-> "NH2" Residue "K ARG 209": "NH1" <-> "NH2" Residue "K ARG 269": "NH1" <-> "NH2" Residue "K ARG 300": "NH1" <-> "NH2" Residue "K TYR 350": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 371": "NH1" <-> "NH2" Residue "K ARG 423": "NH1" <-> "NH2" Residue "K ARG 481": "NH1" <-> "NH2" Residue "K ARG 507": "NH1" <-> "NH2" Residue "K ARG 548": "NH1" <-> "NH2" Residue "K ARG 680": "NH1" <-> "NH2" Residue "K ARG 738": "NH1" <-> "NH2" Residue "K ARG 757": "NH1" <-> "NH2" Residue "K ARG 770": "NH1" <-> "NH2" Residue "K TYR 872": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 882": "NH1" <-> "NH2" Residue "K ARG 912": "NH1" <-> "NH2" Residue "K TYR 960": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 21": "NH1" <-> "NH2" Residue "L ARG 91": "NH1" <-> "NH2" Residue "L ARG 110": "NH1" <-> "NH2" Residue "L PHE 157": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 170": "NH1" <-> "NH2" Residue "L ARG 209": "NH1" <-> "NH2" Residue "L ARG 269": "NH1" <-> "NH2" Residue "L ARG 300": "NH1" <-> "NH2" Residue "L TYR 350": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 371": "NH1" <-> "NH2" Residue "L ARG 423": "NH1" <-> "NH2" Residue "L ARG 481": "NH1" <-> "NH2" Residue "L ARG 507": "NH1" <-> "NH2" Residue "L ARG 548": "NH1" <-> "NH2" Residue "L ARG 680": "NH1" <-> "NH2" Residue "L ARG 738": "NH1" <-> "NH2" Residue "L ARG 757": "NH1" <-> "NH2" Residue "L ARG 770": "NH1" <-> "NH2" Residue "L TYR 872": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 882": "NH1" <-> "NH2" Residue "L ARG 912": "NH1" <-> "NH2" Residue "L TYR 960": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 80": "NH1" <-> "NH2" Residue "R ARG 83": "NH1" <-> "NH2" Residue "R ARG 122": "NH1" <-> "NH2" Residue "R ARG 191": "NH1" <-> "NH2" Residue "R ARG 195": "NH1" <-> "NH2" Residue "R ARG 251": "NH1" <-> "NH2" Residue "R ARG 350": "NH1" <-> "NH2" Residue "R ARG 366": "NH1" <-> "NH2" Residue "R ARG 427": "NH1" <-> "NH2" Residue "R ARG 441": "NH1" <-> "NH2" Residue "R ARG 452": "NH1" <-> "NH2" Residue "R ARG 636": "NH1" <-> "NH2" Residue "R ARG 657": "NH1" <-> "NH2" Residue "R ARG 718": "NH1" <-> "NH2" Residue "R ARG 727": "NH1" <-> "NH2" Residue "R ARG 791": "NH1" <-> "NH2" Residue "R ARG 797": "NH1" <-> "NH2" Residue "R ARG 840": "NH1" <-> "NH2" Residue "R ARG 934": "NH1" <-> "NH2" Residue "R ARG 953": "NH1" <-> "NH2" Residue "R ARG 1028": "NH1" <-> "NH2" Residue "R ARG 1042": "NH1" <-> "NH2" Residue "R ARG 1130": "NH1" <-> "NH2" Residue "R ARG 1132": "NH1" <-> "NH2" Residue "R ARG 1174": "NH1" <-> "NH2" Residue "R ARG 1205": "NH1" <-> "NH2" Residue "R ARG 1214": "NH1" <-> "NH2" Residue "R ARG 1250": "NH1" <-> "NH2" Residue "R ARG 1261": "NH1" <-> "NH2" Residue "U ARG 105": "NH1" <-> "NH2" Residue "U ARG 172": "NH1" <-> "NH2" Residue "U ARG 294": "NH1" <-> "NH2" Residue "U ARG 341": "NH1" <-> "NH2" Residue "U ARG 364": "NH1" <-> "NH2" Residue "U ARG 365": "NH1" <-> "NH2" Residue "U ARG 439": "NH1" <-> "NH2" Residue "U ARG 562": "NH1" <-> "NH2" Residue "U ARG 646": "NH1" <-> "NH2" Residue "U ARG 649": "NH1" <-> "NH2" Residue "U ARG 732": "NH1" <-> "NH2" Residue "a ARG 218": "NH1" <-> "NH2" Residue "a ARG 347": "NH1" <-> "NH2" Residue "a ARG 374": "NH1" <-> "NH2" Residue "a ARG 471": "NH1" <-> "NH2" Residue "a ARG 508": "NH1" <-> "NH2" Residue "a ARG 794": "NH1" <-> "NH2" Residue "a ARG 851": "NH1" <-> "NH2" Residue "a ARG 920": "NH1" <-> "NH2" Residue "a ARG 947": "NH1" <-> "NH2" Residue "a TYR 1001": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 1042": "NH1" <-> "NH2" Residue "a ARG 1079": "NH1" <-> "NH2" Residue "a ARG 1120": "NH1" <-> "NH2" Residue "a ARG 1138": "NH1" <-> "NH2" Residue "a ARG 1259": "NH1" <-> "NH2" Residue "a TYR 1260": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 347": "NH1" <-> "NH2" Residue "b ARG 374": "NH1" <-> "NH2" Residue "b ARG 471": "NH1" <-> "NH2" Residue "b ARG 767": "NH1" <-> "NH2" Residue "b ARG 794": "NH1" <-> "NH2" Residue "b ARG 851": "NH1" <-> "NH2" Residue "b ARG 920": "NH1" <-> "NH2" Residue "b ARG 947": "NH1" <-> "NH2" Residue "b ARG 1007": "NH1" <-> "NH2" Residue "b ARG 1049": "NH1" <-> "NH2" Residue "b ARG 1079": "NH1" <-> "NH2" Residue "b ARG 1120": "NH1" <-> "NH2" Residue "b ARG 1138": "NH1" <-> "NH2" Residue "c ARG 347": "NH1" <-> "NH2" Residue "c ARG 374": "NH1" <-> "NH2" Residue "c ARG 428": "NH1" <-> "NH2" Residue "c ARG 471": "NH1" <-> "NH2" Residue "c ARG 508": "NH1" <-> "NH2" Residue "c ARG 674": "NH1" <-> "NH2" Residue "c ARG 686": "NH1" <-> "NH2" Residue "c ARG 767": "NH1" <-> "NH2" Residue "c ARG 794": "NH1" <-> "NH2" Residue "c ARG 851": "NH1" <-> "NH2" Residue "c ARG 920": "NH1" <-> "NH2" Residue "c ARG 947": "NH1" <-> "NH2" Residue "c TYR 1001": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 1007": "NH1" <-> "NH2" Residue "c ARG 1042": "NH1" <-> "NH2" Residue "c ASP 1044": "OD1" <-> "OD2" Residue "c ARG 1079": "NH1" <-> "NH2" Residue "c ARG 1138": "NH1" <-> "NH2" Residue "d ARG 218": "NH1" <-> "NH2" Residue "d ARG 347": "NH1" <-> "NH2" Residue "d ARG 374": "NH1" <-> "NH2" Residue "d ARG 471": "NH1" <-> "NH2" Residue "d ARG 508": "NH1" <-> "NH2" Residue "d ARG 794": "NH1" <-> "NH2" Residue "d ARG 851": "NH1" <-> "NH2" Residue "d ARG 920": "NH1" <-> "NH2" Residue "d TYR 1001": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 1007": "NH1" <-> "NH2" Residue "d ARG 1079": "NH1" <-> "NH2" Residue "d ARG 1120": "NH1" <-> "NH2" Residue "d ARG 1138": "NH1" <-> "NH2" Residue "d ARG 1259": "NH1" <-> "NH2" Residue "e ARG 218": "NH1" <-> "NH2" Residue "e ARG 347": "NH1" <-> "NH2" Residue "e ARG 374": "NH1" <-> "NH2" Residue "e ARG 471": "NH1" <-> "NH2" Residue "e ARG 508": "NH1" <-> "NH2" Residue "e ARG 794": "NH1" <-> "NH2" Residue "e ARG 851": "NH1" <-> "NH2" Residue "e ARG 920": "NH1" <-> "NH2" Residue "e ARG 947": "NH1" <-> "NH2" Residue "e TYR 1001": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ARG 1007": "NH1" <-> "NH2" Residue "e ARG 1079": "NH1" <-> "NH2" Residue "e ARG 1120": "NH1" <-> "NH2" Residue "e ARG 1138": "NH1" <-> "NH2" Residue "e TYR 1254": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.31s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 143441 Number of models: 1 Model: "" Number of chains: 29 Chain: "1" Number of atoms: 945 Number of conformers: 1 Conformer: "" Number of residues, atoms: 128, 945 Classifications: {'peptide': 128} Link IDs: {'PTRANS': 6, 'TRANS': 121} Chain: "2" Number of atoms: 945 Number of conformers: 1 Conformer: "" Number of residues, atoms: 128, 945 Classifications: {'peptide': 128} Link IDs: {'PTRANS': 6, 'TRANS': 121} Chain: "3" Number of atoms: 940 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 940 Classifications: {'peptide': 127} Link IDs: {'PTRANS': 6, 'TRANS': 120} Chain: "4" Number of atoms: 879 Number of conformers: 1 Conformer: "" Number of residues, atoms: 120, 879 Classifications: {'peptide': 120} Link IDs: {'PTRANS': 6, 'TRANS': 113} Chain breaks: 1 Chain: "5" Number of atoms: 945 Number of conformers: 1 Conformer: "" Number of residues, atoms: 128, 945 Classifications: {'peptide': 128} Link IDs: {'PTRANS': 6, 'TRANS': 121} Chain: "A" Number of atoms: 8628 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1096, 8628 Classifications: {'peptide': 1096} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 89, 'TRANS': 1006} Chain breaks: 2 Chain: "B" Number of atoms: 8360 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1061, 8360 Classifications: {'peptide': 1061} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 86, 'TRANS': 974} Chain breaks: 1 Chain: "C" Number of atoms: 8409 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1066, 8409 Classifications: {'peptide': 1066} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 85, 'TRANS': 980} Chain breaks: 3 Chain: "D" Number of atoms: 8327 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1054, 8327 Classifications: {'peptide': 1054} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 86, 'TRANS': 967} Chain breaks: 1 Chain: "E" Number of atoms: 8385 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1061, 8385 Classifications: {'peptide': 1061} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 86, 'TRANS': 974} Chain: "H" Number of atoms: 8069 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1023, 8069 Classifications: {'peptide': 1023} Link IDs: {'PTRANS': 56, 'TRANS': 966} Unresolved chain link dihedrals: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "I" Number of atoms: 8069 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1023, 8069 Classifications: {'peptide': 1023} Link IDs: {'PTRANS': 56, 'TRANS': 966} Unresolved chain link dihedrals: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "J" Number of atoms: 8069 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1023, 8069 Classifications: {'peptide': 1023} Link IDs: {'PTRANS': 56, 'TRANS': 966} Unresolved chain link dihedrals: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "K" Number of atoms: 8069 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1023, 8069 Classifications: {'peptide': 1023} Link IDs: {'PTRANS': 56, 'TRANS': 966} Unresolved chain link dihedrals: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "L" Number of atoms: 8069 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1023, 8069 Classifications: {'peptide': 1023} Link IDs: {'PTRANS': 56, 'TRANS': 966} Unresolved chain link dihedrals: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "R" Number of atoms: 8455 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1065, 8455 Classifications: {'peptide': 1065} Link IDs: {'PTRANS': 65, 'TRANS': 999} Chain breaks: 7 Chain: "U" Number of atoms: 5312 Number of conformers: 1 Conformer: "" Number of residues, atoms: 665, 5312 Classifications: {'peptide': 665} Link IDs: {'PCIS': 1, 'PTRANS': 33, 'TRANS': 630} Chain breaks: 5 Chain: "a" Number of atoms: 8496 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1077, 8496 Classifications: {'peptide': 1077} Link IDs: {'PTRANS': 87, 'TRANS': 989} Chain breaks: 2 Chain: "b" Number of atoms: 8470 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1074, 8470 Classifications: {'peptide': 1074} Link IDs: {'PTRANS': 87, 'TRANS': 986} Chain breaks: 2 Chain: "c" Number of atoms: 8499 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1077, 8499 Classifications: {'peptide': 1077} Link IDs: {'PTRANS': 87, 'TRANS': 989} Chain breaks: 2 Chain: "d" Number of atoms: 8547 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1084, 8547 Classifications: {'peptide': 1084} Link IDs: {'PTRANS': 87, 'TRANS': 996} Chain breaks: 1 Chain: "e" Number of atoms: 8547 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1084, 8547 Classifications: {'peptide': 1084} Link IDs: {'PTRANS': 87, 'TRANS': 996} Chain breaks: 1 Chain: "B" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "C" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "a" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "b" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "c" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "d" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "e" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 13336 SG CYS B 186 130.006 150.426 175.963 1.00123.06 S ATOM 21673 SG CYS C 183 153.311 168.922 166.921 1.00161.60 S ATOM 21696 SG CYS C 186 156.956 165.457 168.296 1.00151.89 S ATOM A00OQ SG CYS a 183 41.977 157.853 164.988 1.00 99.52 S ATOM A00PD SG CYS a 186 45.577 159.289 164.457 1.00 94.87 S ATOM A078Q SG CYS b 183 138.931 249.478 221.779 1.00 92.06 S ATOM A079D SG CYS b 186 140.608 247.378 219.074 1.00 87.64 S ATOM A0DS0 SG CYS c 183 271.238 199.319 190.644 1.00 97.07 S ATOM A0DSN SG CYS c 186 268.564 197.794 188.318 1.00 91.40 S ATOM A0KC3 SG CYS d 183 255.962 77.218 115.162 1.00 91.66 S ATOM A0KCQ SG CYS d 186 252.638 78.863 114.558 1.00 84.74 S ATOM A0QXI SG CYS e 183 114.380 51.477 99.202 1.00 93.90 S ATOM A0QY5 SG CYS e 186 114.864 55.175 100.147 1.00 87.93 S Time building chain proxies: 55.37, per 1000 atoms: 0.39 Number of scatterers: 143441 At special positions: 0 Unit cell: (337.28, 296.48, 276.08, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) Zn 7 29.99 S 756 16.00 O 26855 8.00 N 24425 7.00 C 91398 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=5, symmetry=0 Simple disulfide: pdb=" SG CYS H 970 " - pdb=" SG CYS H 977 " distance=2.04 Simple disulfide: pdb=" SG CYS I 970 " - pdb=" SG CYS I 977 " distance=2.04 Simple disulfide: pdb=" SG CYS J 970 " - pdb=" SG CYS J 977 " distance=2.04 Simple disulfide: pdb=" SG CYS K 970 " - pdb=" SG CYS K 977 " distance=2.04 Simple disulfide: pdb=" SG CYS L 970 " - pdb=" SG CYS L 977 " distance=2.04 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: 39.17 Conformation dependent library (CDL) restraints added in 19.1 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN B2001 " pdb="ZN ZN B2001 " - pdb=" NE2 HIS B 203 " pdb="ZN ZN B2001 " - pdb=" SG CYS B 186 " pdb=" ZN C2001 " pdb="ZN ZN C2001 " - pdb=" NE2 HIS C 199 " pdb="ZN ZN C2001 " - pdb=" SG CYS C 183 " pdb="ZN ZN C2001 " - pdb=" SG CYS C 186 " pdb=" ZN a2001 " pdb="ZN ZN a2001 " - pdb=" NE2 HIS a 199 " pdb="ZN ZN a2001 " - pdb=" NE2 HIS a 203 " pdb="ZN ZN a2001 " - pdb=" SG CYS a 186 " pdb="ZN ZN a2001 " - pdb=" SG CYS a 183 " pdb=" ZN b2001 " pdb="ZN ZN b2001 " - pdb=" NE2 HIS b 199 " pdb="ZN ZN b2001 " - pdb=" NE2 HIS b 203 " pdb="ZN ZN b2001 " - pdb=" SG CYS b 186 " pdb="ZN ZN b2001 " - pdb=" SG CYS b 183 " pdb=" ZN c2001 " pdb="ZN ZN c2001 " - pdb=" NE2 HIS c 203 " pdb="ZN ZN c2001 " - pdb=" NE2 HIS c 199 " pdb="ZN ZN c2001 " - pdb=" SG CYS c 186 " pdb="ZN ZN c2001 " - pdb=" SG CYS c 183 " pdb=" ZN d2001 " pdb="ZN ZN d2001 " - pdb=" NE2 HIS d 203 " pdb="ZN ZN d2001 " - pdb=" NE2 HIS d 199 " pdb="ZN ZN d2001 " - pdb=" SG CYS d 183 " pdb="ZN ZN d2001 " - pdb=" SG CYS d 186 " pdb=" ZN e2001 " pdb="ZN ZN e2001 " - pdb=" NE2 HIS e 203 " pdb="ZN ZN e2001 " - pdb=" NE2 HIS e 199 " pdb="ZN ZN e2001 " - pdb=" SG CYS e 183 " pdb="ZN ZN e2001 " - pdb=" SG CYS e 186 " Number of angles added : 10 36220 Ramachandran restraints generated. 18110 Oldfield, 0 Emsley, 18110 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 34644 Finding SS restraints... Secondary structure from input PDB file: 662 helices and 182 sheets defined 38.2% alpha, 11.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 13.00 Creating SS restraints... Processing helix chain '1' and resid 60 through 65 Processing helix chain '1' and resid 93 through 114 removed outlier: 3.713A pdb=" N ALA 1 98 " --> pdb=" O GLU 1 94 " (cutoff:3.500A) Processing helix chain '1' and resid 149 through 159 Processing helix chain '2' and resid 58 through 70 removed outlier: 3.979A pdb=" N LYS 2 64 " --> pdb=" O ALA 2 60 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N ALA 2 65 " --> pdb=" O SER 2 61 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N SER 2 68 " --> pdb=" O LYS 2 64 " (cutoff:3.500A) Processing helix chain '2' and resid 93 through 113 removed outlier: 3.646A pdb=" N ALA 2 102 " --> pdb=" O ALA 2 98 " (cutoff:3.500A) Processing helix chain '2' and resid 149 through 160 removed outlier: 3.848A pdb=" N ALA 2 155 " --> pdb=" O SER 2 151 " (cutoff:3.500A) Processing helix chain '3' and resid 58 through 70 removed outlier: 3.765A pdb=" N GLN 3 63 " --> pdb=" O ILE 3 59 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N LYS 3 64 " --> pdb=" O ALA 3 60 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N SER 3 68 " --> pdb=" O LYS 3 64 " (cutoff:3.500A) Processing helix chain '3' and resid 93 through 114 removed outlier: 3.847A pdb=" N ALA 3 102 " --> pdb=" O ALA 3 98 " (cutoff:3.500A) Processing helix chain '3' and resid 149 through 160 removed outlier: 3.526A pdb=" N ALA 3 157 " --> pdb=" O ARG 3 153 " (cutoff:3.500A) Processing helix chain '4' and resid 59 through 70 removed outlier: 3.831A pdb=" N ALA 4 65 " --> pdb=" O SER 4 61 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N SER 4 68 " --> pdb=" O LYS 4 64 " (cutoff:3.500A) Processing helix chain '4' and resid 101 through 114 removed outlier: 3.821A pdb=" N ALA 4 105 " --> pdb=" O GLU 4 101 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N THR 4 113 " --> pdb=" O GLN 4 109 " (cutoff:3.500A) Processing helix chain '4' and resid 149 through 160 Processing helix chain '5' and resid 58 through 71 removed outlier: 3.973A pdb=" N VAL 5 62 " --> pdb=" O GLY 5 58 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N GLU 5 67 " --> pdb=" O GLN 5 63 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N SER 5 68 " --> pdb=" O LYS 5 64 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ALA 5 69 " --> pdb=" O ALA 5 65 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N LEU 5 71 " --> pdb=" O GLU 5 67 " (cutoff:3.500A) Processing helix chain '5' and resid 93 through 114 Processing helix chain '5' and resid 149 through 160 Processing helix chain 'A' and resid 149 through 162 removed outlier: 3.726A pdb=" N ALA A 155 " --> pdb=" O SER A 151 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ALA A 157 " --> pdb=" O ARG A 153 " (cutoff:3.500A) Processing helix chain 'A' and resid 212 through 229 removed outlier: 3.565A pdb=" N GLU A 222 " --> pdb=" O ARG A 218 " (cutoff:3.500A) Processing helix chain 'A' and resid 230 through 236 removed outlier: 3.649A pdb=" N VAL A 235 " --> pdb=" O PRO A 231 " (cutoff:3.500A) Processing helix chain 'A' and resid 241 through 249 removed outlier: 3.738A pdb=" N GLN A 246 " --> pdb=" O ARG A 242 " (cutoff:3.500A) Processing helix chain 'A' and resid 286 through 291 removed outlier: 3.561A pdb=" N ALA A 291 " --> pdb=" O SER A 288 " (cutoff:3.500A) Processing helix chain 'A' and resid 331 through 335 Processing helix chain 'A' and resid 350 through 352 No H-bonds generated for 'chain 'A' and resid 350 through 352' Processing helix chain 'A' and resid 353 through 369 removed outlier: 3.856A pdb=" N ASN A 369 " --> pdb=" O PHE A 365 " (cutoff:3.500A) Processing helix chain 'A' and resid 401 through 407 removed outlier: 3.991A pdb=" N ILE A 405 " --> pdb=" O LYS A 401 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N TYR A 407 " --> pdb=" O TYR A 403 " (cutoff:3.500A) Processing helix chain 'A' and resid 408 through 411 removed outlier: 3.728A pdb=" N MET A 411 " --> pdb=" O PRO A 408 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 408 through 411' Processing helix chain 'A' and resid 417 through 424 Processing helix chain 'A' and resid 455 through 472 removed outlier: 3.576A pdb=" N ARG A 464 " --> pdb=" O SER A 460 " (cutoff:3.500A) Processing helix chain 'A' and resid 475 through 488 Processing helix chain 'A' and resid 510 through 525 removed outlier: 3.655A pdb=" N ARG A 514 " --> pdb=" O SER A 510 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ASN A 524 " --> pdb=" O ILE A 520 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N ILE A 525 " --> pdb=" O ARG A 521 " (cutoff:3.500A) Processing helix chain 'A' and resid 531 through 547 removed outlier: 4.279A pdb=" N VAL A 535 " --> pdb=" O VAL A 531 " (cutoff:3.500A) Processing helix chain 'A' and resid 553 through 560 Processing helix chain 'A' and resid 572 through 581 removed outlier: 4.061A pdb=" N LEU A 578 " --> pdb=" O ALA A 574 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N GLY A 579 " --> pdb=" O SER A 575 " (cutoff:3.500A) Processing helix chain 'A' and resid 583 through 587 removed outlier: 4.209A pdb=" N ASP A 587 " --> pdb=" O SER A 584 " (cutoff:3.500A) Processing helix chain 'A' and resid 589 through 597 Processing helix chain 'A' and resid 598 through 600 No H-bonds generated for 'chain 'A' and resid 598 through 600' Processing helix chain 'A' and resid 610 through 613 Processing helix chain 'A' and resid 622 through 636 Processing helix chain 'A' and resid 643 through 656 removed outlier: 3.825A pdb=" N LYS A 647 " --> pdb=" O CYS A 643 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N LEU A 652 " --> pdb=" O ALA A 648 " (cutoff:3.500A) Processing helix chain 'A' and resid 674 through 678 removed outlier: 3.699A pdb=" N PHE A 678 " --> pdb=" O ALA A 675 " (cutoff:3.500A) Processing helix chain 'A' and resid 680 through 684 removed outlier: 3.670A pdb=" N TRP A 684 " --> pdb=" O PRO A 681 " (cutoff:3.500A) Processing helix chain 'A' and resid 685 through 690 Processing helix chain 'A' and resid 701 through 713 removed outlier: 3.652A pdb=" N ALA A 706 " --> pdb=" O LEU A 702 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N TRP A 713 " --> pdb=" O ILE A 709 " (cutoff:3.500A) Processing helix chain 'A' and resid 760 through 777 Processing helix chain 'A' and resid 781 through 785 Processing helix chain 'A' and resid 787 through 802 removed outlier: 3.562A pdb=" N GLY A 795 " --> pdb=" O SER A 791 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N LYS A 799 " --> pdb=" O GLY A 795 " (cutoff:3.500A) Processing helix chain 'A' and resid 806 through 814 Processing helix chain 'A' and resid 814 through 823 Processing helix chain 'A' and resid 839 through 843 removed outlier: 3.585A pdb=" N ARG A 842 " --> pdb=" O ASP A 839 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N VAL A 843 " --> pdb=" O ARG A 840 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 839 through 843' Processing helix chain 'A' and resid 878 through 888 removed outlier: 3.721A pdb=" N VAL A 884 " --> pdb=" O ARG A 880 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N ALA A 885 " --> pdb=" O ALA A 881 " (cutoff:3.500A) Processing helix chain 'A' and resid 896 through 905 Processing helix chain 'A' and resid 905 through 911 removed outlier: 3.619A pdb=" N TYR A 909 " --> pdb=" O ILE A 905 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ALA A 910 " --> pdb=" O TYR A 906 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N ASP A 911 " --> pdb=" O PRO A 907 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 905 through 911' Processing helix chain 'A' and resid 914 through 935 removed outlier: 3.616A pdb=" N LEU A 918 " --> pdb=" O VAL A 914 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N VAL A 922 " --> pdb=" O LEU A 918 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N ILE A 923 " --> pdb=" O GLN A 919 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N CYS A 925 " --> pdb=" O ASP A 921 " (cutoff:3.500A) Processing helix chain 'A' and resid 936 through 938 No H-bonds generated for 'chain 'A' and resid 936 through 938' Processing helix chain 'A' and resid 958 through 976 Processing helix chain 'A' and resid 984 through 989 Processing helix chain 'A' and resid 1018 through 1034 removed outlier: 3.663A pdb=" N GLN A1025 " --> pdb=" O ALA A1021 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N HIS A1033 " --> pdb=" O GLU A1029 " (cutoff:3.500A) Processing helix chain 'A' and resid 1035 through 1038 Processing helix chain 'A' and resid 1112 through 1117 Processing helix chain 'A' and resid 1122 through 1132 removed outlier: 4.160A pdb=" N ASP A1127 " --> pdb=" O ASN A1123 " (cutoff:3.500A) removed outlier: 6.436A pdb=" N ALA A1128 " --> pdb=" O GLN A1124 " (cutoff:3.500A) removed outlier: 5.197A pdb=" N TRP A1129 " --> pdb=" O GLN A1125 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N THR A1132 " --> pdb=" O ALA A1128 " (cutoff:3.500A) Processing helix chain 'A' and resid 1159 through 1169 removed outlier: 3.985A pdb=" N ALA A1165 " --> pdb=" O ASN A1161 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU A1169 " --> pdb=" O ALA A1165 " (cutoff:3.500A) Processing helix chain 'A' and resid 1232 through 1237 removed outlier: 3.725A pdb=" N THR A1236 " --> pdb=" O TYR A1232 " (cutoff:3.500A) Processing helix chain 'B' and resid 192 through 205 removed outlier: 3.681A pdb=" N LEU B 196 " --> pdb=" O SER B 192 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N ALA B 198 " --> pdb=" O LEU B 194 " (cutoff:3.500A) Processing helix chain 'B' and resid 242 through 249 removed outlier: 3.750A pdb=" N LEU B 248 " --> pdb=" O THR B 244 " (cutoff:3.500A) Processing helix chain 'B' and resid 282 through 291 removed outlier: 5.730A pdb=" N THR B 287 " --> pdb=" O THR B 284 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N SER B 288 " --> pdb=" O PHE B 285 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N TYR B 290 " --> pdb=" O THR B 287 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ALA B 291 " --> pdb=" O SER B 288 " (cutoff:3.500A) Processing helix chain 'B' and resid 331 through 335 Processing helix chain 'B' and resid 353 through 370 Processing helix chain 'B' and resid 401 through 407 removed outlier: 4.209A pdb=" N ILE B 405 " --> pdb=" O LYS B 401 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N TYR B 407 " --> pdb=" O TYR B 403 " (cutoff:3.500A) Processing helix chain 'B' and resid 417 through 426 Processing helix chain 'B' and resid 455 through 472 removed outlier: 3.965A pdb=" N MET B 472 " --> pdb=" O ARG B 468 " (cutoff:3.500A) Processing helix chain 'B' and resid 475 through 488 removed outlier: 3.592A pdb=" N ILE B 479 " --> pdb=" O ASN B 475 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLU B 480 " --> pdb=" O PRO B 476 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N GLU B 485 " --> pdb=" O TRP B 481 " (cutoff:3.500A) Processing helix chain 'B' and resid 510 through 525 removed outlier: 3.667A pdb=" N ARG B 514 " --> pdb=" O SER B 510 " (cutoff:3.500A) Processing helix chain 'B' and resid 532 through 545 removed outlier: 3.596A pdb=" N ARG B 545 " --> pdb=" O VAL B 541 " (cutoff:3.500A) Processing helix chain 'B' and resid 553 through 560 removed outlier: 3.742A pdb=" N SER B 557 " --> pdb=" O PRO B 553 " (cutoff:3.500A) Processing helix chain 'B' and resid 572 through 582 removed outlier: 3.831A pdb=" N ILE B 577 " --> pdb=" O PRO B 573 " (cutoff:3.500A) removed outlier: 4.454A pdb=" N LEU B 578 " --> pdb=" O ALA B 574 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLY B 579 " --> pdb=" O SER B 575 " (cutoff:3.500A) Processing helix chain 'B' and resid 587 through 597 removed outlier: 4.613A pdb=" N VAL B 593 " --> pdb=" O SER B 589 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N ALA B 594 " --> pdb=" O SER B 590 " (cutoff:3.500A) Processing helix chain 'B' and resid 598 through 600 No H-bonds generated for 'chain 'B' and resid 598 through 600' Processing helix chain 'B' and resid 622 through 636 removed outlier: 3.583A pdb=" N PHE B 630 " --> pdb=" O LEU B 626 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N LEU B 632 " --> pdb=" O ASP B 628 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N LEU B 634 " --> pdb=" O PHE B 630 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA B 635 " --> pdb=" O ILE B 631 " (cutoff:3.500A) Processing helix chain 'B' and resid 637 through 639 No H-bonds generated for 'chain 'B' and resid 637 through 639' Processing helix chain 'B' and resid 643 through 656 removed outlier: 3.601A pdb=" N LYS B 647 " --> pdb=" O CYS B 643 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N LEU B 652 " --> pdb=" O ALA B 648 " (cutoff:3.500A) Processing helix chain 'B' and resid 674 through 678 removed outlier: 3.728A pdb=" N PHE B 678 " --> pdb=" O ALA B 675 " (cutoff:3.500A) Processing helix chain 'B' and resid 680 through 684 Processing helix chain 'B' and resid 685 through 690 Processing helix chain 'B' and resid 691 through 694 Processing helix chain 'B' and resid 699 through 713 removed outlier: 3.639A pdb=" N TRP B 713 " --> pdb=" O ILE B 709 " (cutoff:3.500A) Processing helix chain 'B' and resid 759 through 777 removed outlier: 3.619A pdb=" N VAL B 768 " --> pdb=" O TRP B 764 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N CYS B 769 " --> pdb=" O ARG B 765 " (cutoff:3.500A) Processing helix chain 'B' and resid 781 through 785 removed outlier: 3.536A pdb=" N GLY B 784 " --> pdb=" O TYR B 781 " (cutoff:3.500A) Processing helix chain 'B' and resid 786 through 802 removed outlier: 4.263A pdb=" N LEU B 802 " --> pdb=" O GLY B 798 " (cutoff:3.500A) Processing helix chain 'B' and resid 806 through 814 Processing helix chain 'B' and resid 814 through 823 removed outlier: 3.873A pdb=" N GLU B 818 " --> pdb=" O LEU B 814 " (cutoff:3.500A) Processing helix chain 'B' and resid 839 through 843 removed outlier: 3.606A pdb=" N ARG B 842 " --> pdb=" O ASP B 839 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N VAL B 843 " --> pdb=" O ARG B 840 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 839 through 843' Processing helix chain 'B' and resid 878 through 888 Processing helix chain 'B' and resid 898 through 905 Processing helix chain 'B' and resid 912 through 939 removed outlier: 4.277A pdb=" N LEU B 918 " --> pdb=" O VAL B 914 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N VAL B 922 " --> pdb=" O LEU B 918 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N ILE B 923 " --> pdb=" O GLN B 919 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N VAL B 928 " --> pdb=" O THR B 924 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N GLN B 929 " --> pdb=" O CYS B 925 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N ALA B 936 " --> pdb=" O VAL B 932 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N GLN B 937 " --> pdb=" O THR B 933 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N ILE B 938 " --> pdb=" O LEU B 934 " (cutoff:3.500A) Processing helix chain 'B' and resid 958 through 977 removed outlier: 3.696A pdb=" N ALA B 962 " --> pdb=" O SER B 958 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N GLU B 967 " --> pdb=" O ALA B 963 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ALA B 976 " --> pdb=" O SER B 972 " (cutoff:3.500A) Processing helix chain 'B' and resid 984 through 990 removed outlier: 3.851A pdb=" N GLY B 990 " --> pdb=" O PRO B 986 " (cutoff:3.500A) Processing helix chain 'B' and resid 1018 through 1032 Processing helix chain 'B' and resid 1112 through 1118 removed outlier: 3.654A pdb=" N ASN B1118 " --> pdb=" O LEU B1114 " (cutoff:3.500A) Processing helix chain 'B' and resid 1118 through 1133 removed outlier: 3.513A pdb=" N GLN B1124 " --> pdb=" O ARG B1120 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N GLN B1125 " --> pdb=" O TYR B1121 " (cutoff:3.500A) removed outlier: 5.642A pdb=" N ALA B1128 " --> pdb=" O GLN B1124 " (cutoff:3.500A) removed outlier: 5.033A pdb=" N TRP B1129 " --> pdb=" O GLN B1125 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N LYS B1131 " --> pdb=" O ASP B1127 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N THR B1132 " --> pdb=" O ALA B1128 " (cutoff:3.500A) Processing helix chain 'B' and resid 1159 through 1169 removed outlier: 3.863A pdb=" N ALA B1165 " --> pdb=" O ASN B1161 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLU B1169 " --> pdb=" O ALA B1165 " (cutoff:3.500A) Processing helix chain 'B' and resid 1232 through 1237 Processing helix chain 'B' and resid 1266 through 1270 Processing helix chain 'C' and resid 192 through 202 removed outlier: 3.767A pdb=" N ALA C 201 " --> pdb=" O ASP C 197 " (cutoff:3.500A) Processing helix chain 'C' and resid 214 through 225 removed outlier: 3.715A pdb=" N ARG C 218 " --> pdb=" O SER C 214 " (cutoff:3.500A) Processing helix chain 'C' and resid 286 through 291 removed outlier: 3.583A pdb=" N ALA C 291 " --> pdb=" O SER C 288 " (cutoff:3.500A) Processing helix chain 'C' and resid 331 through 335 removed outlier: 3.613A pdb=" N LEU C 334 " --> pdb=" O ASN C 331 " (cutoff:3.500A) Processing helix chain 'C' and resid 350 through 352 No H-bonds generated for 'chain 'C' and resid 350 through 352' Processing helix chain 'C' and resid 353 through 369 removed outlier: 3.667A pdb=" N ASN C 369 " --> pdb=" O PHE C 365 " (cutoff:3.500A) Processing helix chain 'C' and resid 398 through 401 removed outlier: 4.039A pdb=" N LYS C 401 " --> pdb=" O ASP C 398 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 398 through 401' Processing helix chain 'C' and resid 402 through 407 Processing helix chain 'C' and resid 419 through 424 removed outlier: 3.620A pdb=" N ALA C 424 " --> pdb=" O CYS C 420 " (cutoff:3.500A) Processing helix chain 'C' and resid 455 through 472 removed outlier: 3.598A pdb=" N ARG C 471 " --> pdb=" O ALA C 467 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N MET C 472 " --> pdb=" O ARG C 468 " (cutoff:3.500A) Processing helix chain 'C' and resid 475 through 487 Processing helix chain 'C' and resid 510 through 525 removed outlier: 3.554A pdb=" N ARG C 514 " --> pdb=" O SER C 510 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N SER C 517 " --> pdb=" O GLU C 513 " (cutoff:3.500A) Processing helix chain 'C' and resid 532 through 547 Processing helix chain 'C' and resid 553 through 561 removed outlier: 3.736A pdb=" N SER C 557 " --> pdb=" O PRO C 553 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N SER C 561 " --> pdb=" O SER C 557 " (cutoff:3.500A) Processing helix chain 'C' and resid 572 through 581 removed outlier: 3.605A pdb=" N LEU C 578 " --> pdb=" O ALA C 574 " (cutoff:3.500A) Processing helix chain 'C' and resid 591 through 597 Processing helix chain 'C' and resid 598 through 600 No H-bonds generated for 'chain 'C' and resid 598 through 600' Processing helix chain 'C' and resid 622 through 636 removed outlier: 3.915A pdb=" N ASP C 628 " --> pdb=" O GLU C 624 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N PHE C 629 " --> pdb=" O ASN C 625 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N PHE C 630 " --> pdb=" O LEU C 626 " (cutoff:3.500A) Processing helix chain 'C' and resid 637 through 639 No H-bonds generated for 'chain 'C' and resid 637 through 639' Processing helix chain 'C' and resid 643 through 656 removed outlier: 3.757A pdb=" N LYS C 647 " --> pdb=" O CYS C 643 " (cutoff:3.500A) removed outlier: 4.609A pdb=" N LEU C 652 " --> pdb=" O ALA C 648 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ALA C 653 " --> pdb=" O PHE C 649 " (cutoff:3.500A) Processing helix chain 'C' and resid 674 through 678 removed outlier: 3.750A pdb=" N PHE C 678 " --> pdb=" O ALA C 675 " (cutoff:3.500A) Processing helix chain 'C' and resid 680 through 684 Processing helix chain 'C' and resid 685 through 690 Processing helix chain 'C' and resid 691 through 694 Processing helix chain 'C' and resid 699 through 713 removed outlier: 3.814A pdb=" N TRP C 713 " --> pdb=" O ILE C 709 " (cutoff:3.500A) Processing helix chain 'C' and resid 759 through 776 Processing helix chain 'C' and resid 781 through 785 Processing helix chain 'C' and resid 787 through 802 removed outlier: 3.685A pdb=" N LEU C 802 " --> pdb=" O GLY C 798 " (cutoff:3.500A) Processing helix chain 'C' and resid 806 through 814 Processing helix chain 'C' and resid 814 through 823 Processing helix chain 'C' and resid 839 through 843 removed outlier: 4.026A pdb=" N ARG C 842 " --> pdb=" O ASP C 839 " (cutoff:3.500A) Processing helix chain 'C' and resid 859 through 864 removed outlier: 3.588A pdb=" N SER C 863 " --> pdb=" O GLN C 859 " (cutoff:3.500A) Processing helix chain 'C' and resid 879 through 888 Processing helix chain 'C' and resid 896 through 905 Processing helix chain 'C' and resid 906 through 911 removed outlier: 4.132A pdb=" N ALA C 910 " --> pdb=" O PRO C 907 " (cutoff:3.500A) Processing helix chain 'C' and resid 912 through 936 removed outlier: 3.659A pdb=" N ASN C 917 " --> pdb=" O GLU C 913 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N LEU C 918 " --> pdb=" O VAL C 914 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N GLN C 919 " --> pdb=" O PHE C 915 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ARG C 920 " --> pdb=" O SER C 916 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N VAL C 922 " --> pdb=" O LEU C 918 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ILE C 923 " --> pdb=" O GLN C 919 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N VAL C 928 " --> pdb=" O THR C 924 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N GLN C 929 " --> pdb=" O CYS C 925 " (cutoff:3.500A) Processing helix chain 'C' and resid 958 through 976 removed outlier: 3.607A pdb=" N ALA C 962 " --> pdb=" O SER C 958 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ALA C 976 " --> pdb=" O SER C 972 " (cutoff:3.500A) Processing helix chain 'C' and resid 977 through 979 No H-bonds generated for 'chain 'C' and resid 977 through 979' Processing helix chain 'C' and resid 984 through 988 removed outlier: 3.512A pdb=" N LEU C 988 " --> pdb=" O GLU C 985 " (cutoff:3.500A) Processing helix chain 'C' and resid 1019 through 1032 removed outlier: 3.563A pdb=" N ASN C1032 " --> pdb=" O ALA C1028 " (cutoff:3.500A) Processing helix chain 'C' and resid 1034 through 1039 removed outlier: 3.607A pdb=" N GLY C1039 " --> pdb=" O ASN C1036 " (cutoff:3.500A) Processing helix chain 'C' and resid 1062 through 1066 removed outlier: 3.738A pdb=" N LEU C1065 " --> pdb=" O PRO C1062 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N VAL C1066 " --> pdb=" O PRO C1063 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 1062 through 1066' Processing helix chain 'C' and resid 1112 through 1118 removed outlier: 3.562A pdb=" N ASN C1118 " --> pdb=" O LEU C1114 " (cutoff:3.500A) Processing helix chain 'C' and resid 1122 through 1133 removed outlier: 3.774A pdb=" N ASP C1127 " --> pdb=" O ASN C1123 " (cutoff:3.500A) removed outlier: 6.059A pdb=" N ALA C1128 " --> pdb=" O GLN C1124 " (cutoff:3.500A) removed outlier: 4.957A pdb=" N TRP C1129 " --> pdb=" O GLN C1125 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N THR C1132 " --> pdb=" O ALA C1128 " (cutoff:3.500A) Processing helix chain 'C' and resid 1159 through 1168 removed outlier: 3.980A pdb=" N ALA C1165 " --> pdb=" O ASN C1161 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N TRP C1166 " --> pdb=" O LEU C1162 " (cutoff:3.500A) Processing helix chain 'C' and resid 1232 through 1237 Processing helix chain 'D' and resid 214 through 228 removed outlier: 3.867A pdb=" N ARG D 218 " --> pdb=" O SER D 214 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N SER D 226 " --> pdb=" O GLU D 222 " (cutoff:3.500A) Processing helix chain 'D' and resid 332 through 336 removed outlier: 3.976A pdb=" N LYS D 336 " --> pdb=" O HIS D 333 " (cutoff:3.500A) Processing helix chain 'D' and resid 350 through 352 No H-bonds generated for 'chain 'D' and resid 350 through 352' Processing helix chain 'D' and resid 353 through 368 removed outlier: 3.630A pdb=" N HIS D 360 " --> pdb=" O ALA D 356 " (cutoff:3.500A) Processing helix chain 'D' and resid 401 through 407 removed outlier: 3.973A pdb=" N ILE D 405 " --> pdb=" O LYS D 401 " (cutoff:3.500A) Processing helix chain 'D' and resid 417 through 424 removed outlier: 3.524A pdb=" N PHE D 422 " --> pdb=" O LYS D 418 " (cutoff:3.500A) Processing helix chain 'D' and resid 455 through 473 removed outlier: 3.561A pdb=" N SER D 460 " --> pdb=" O ALA D 456 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N ARG D 471 " --> pdb=" O ALA D 467 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N MET D 472 " --> pdb=" O ARG D 468 " (cutoff:3.500A) Processing helix chain 'D' and resid 475 through 485 Processing helix chain 'D' and resid 486 through 488 No H-bonds generated for 'chain 'D' and resid 486 through 488' Processing helix chain 'D' and resid 510 through 526 removed outlier: 3.671A pdb=" N ARG D 514 " --> pdb=" O SER D 510 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N ASN D 524 " --> pdb=" O ILE D 520 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ILE D 525 " --> pdb=" O ARG D 521 " (cutoff:3.500A) Processing helix chain 'D' and resid 531 through 547 removed outlier: 3.501A pdb=" N VAL D 535 " --> pdb=" O VAL D 531 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ILE D 546 " --> pdb=" O LEU D 542 " (cutoff:3.500A) Processing helix chain 'D' and resid 553 through 561 removed outlier: 3.795A pdb=" N SER D 557 " --> pdb=" O PRO D 553 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N SER D 561 " --> pdb=" O SER D 557 " (cutoff:3.500A) Processing helix chain 'D' and resid 572 through 581 removed outlier: 4.018A pdb=" N ILE D 577 " --> pdb=" O PRO D 573 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N LEU D 578 " --> pdb=" O ALA D 574 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N GLY D 579 " --> pdb=" O SER D 575 " (cutoff:3.500A) Processing helix chain 'D' and resid 589 through 597 Processing helix chain 'D' and resid 598 through 600 No H-bonds generated for 'chain 'D' and resid 598 through 600' Processing helix chain 'D' and resid 610 through 613 Processing helix chain 'D' and resid 622 through 636 removed outlier: 3.945A pdb=" N ASP D 628 " --> pdb=" O GLU D 624 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N PHE D 629 " --> pdb=" O ASN D 625 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N PHE D 630 " --> pdb=" O LEU D 626 " (cutoff:3.500A) Processing helix chain 'D' and resid 637 through 639 No H-bonds generated for 'chain 'D' and resid 637 through 639' Processing helix chain 'D' and resid 643 through 654 removed outlier: 4.015A pdb=" N LYS D 647 " --> pdb=" O CYS D 643 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N LEU D 652 " --> pdb=" O ALA D 648 " (cutoff:3.500A) Processing helix chain 'D' and resid 674 through 678 removed outlier: 3.910A pdb=" N PHE D 678 " --> pdb=" O ALA D 675 " (cutoff:3.500A) Processing helix chain 'D' and resid 680 through 684 removed outlier: 3.684A pdb=" N TRP D 684 " --> pdb=" O PRO D 681 " (cutoff:3.500A) Processing helix chain 'D' and resid 685 through 690 Processing helix chain 'D' and resid 691 through 694 Processing helix chain 'D' and resid 699 through 713 removed outlier: 3.584A pdb=" N TRP D 713 " --> pdb=" O ILE D 709 " (cutoff:3.500A) Processing helix chain 'D' and resid 759 through 777 Processing helix chain 'D' and resid 781 through 785 Processing helix chain 'D' and resid 789 through 802 removed outlier: 3.718A pdb=" N LEU D 802 " --> pdb=" O GLY D 798 " (cutoff:3.500A) Processing helix chain 'D' and resid 806 through 814 removed outlier: 3.533A pdb=" N GLN D 812 " --> pdb=" O PRO D 808 " (cutoff:3.500A) Processing helix chain 'D' and resid 814 through 823 Processing helix chain 'D' and resid 824 through 826 No H-bonds generated for 'chain 'D' and resid 824 through 826' Processing helix chain 'D' and resid 839 through 843 removed outlier: 3.573A pdb=" N VAL D 843 " --> pdb=" O ARG D 840 " (cutoff:3.500A) Processing helix chain 'D' and resid 859 through 864 Processing helix chain 'D' and resid 878 through 888 removed outlier: 3.576A pdb=" N ALA D 885 " --> pdb=" O ALA D 881 " (cutoff:3.500A) Processing helix chain 'D' and resid 896 through 906 removed outlier: 3.526A pdb=" N ALA D 902 " --> pdb=" O ASN D 898 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ASP D 903 " --> pdb=" O VAL D 899 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N ILE D 905 " --> pdb=" O TYR D 901 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N TYR D 906 " --> pdb=" O ALA D 902 " (cutoff:3.500A) Processing helix chain 'D' and resid 907 through 911 removed outlier: 4.005A pdb=" N ALA D 910 " --> pdb=" O PRO D 907 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N ASP D 911 " --> pdb=" O MET D 908 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 907 through 911' Processing helix chain 'D' and resid 912 through 939 removed outlier: 3.600A pdb=" N GLN D 919 " --> pdb=" O PHE D 915 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N VAL D 922 " --> pdb=" O LEU D 918 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N ILE D 923 " --> pdb=" O GLN D 919 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N VAL D 928 " --> pdb=" O THR D 924 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLN D 929 " --> pdb=" O CYS D 925 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N ALA D 936 " --> pdb=" O VAL D 932 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N GLN D 937 " --> pdb=" O THR D 933 " (cutoff:3.500A) removed outlier: 4.144A pdb=" N ILE D 938 " --> pdb=" O LEU D 934 " (cutoff:3.500A) Processing helix chain 'D' and resid 958 through 976 removed outlier: 3.654A pdb=" N ALA D 976 " --> pdb=" O SER D 972 " (cutoff:3.500A) Processing helix chain 'D' and resid 984 through 988 Processing helix chain 'D' and resid 1019 through 1032 removed outlier: 3.570A pdb=" N GLN D1025 " --> pdb=" O ALA D1021 " (cutoff:3.500A) Processing helix chain 'D' and resid 1034 through 1038 Processing helix chain 'D' and resid 1112 through 1118 Processing helix chain 'D' and resid 1120 through 1132 removed outlier: 3.584A pdb=" N ASP D1127 " --> pdb=" O ASN D1123 " (cutoff:3.500A) removed outlier: 5.670A pdb=" N ALA D1128 " --> pdb=" O GLN D1124 " (cutoff:3.500A) removed outlier: 5.101A pdb=" N TRP D1129 " --> pdb=" O GLN D1125 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N THR D1132 " --> pdb=" O ALA D1128 " (cutoff:3.500A) Processing helix chain 'D' and resid 1159 through 1168 removed outlier: 3.824A pdb=" N ALA D1165 " --> pdb=" O ASN D1161 " (cutoff:3.500A) Processing helix chain 'D' and resid 1232 through 1237 removed outlier: 3.513A pdb=" N THR D1236 " --> pdb=" O TYR D1232 " (cutoff:3.500A) Processing helix chain 'D' and resid 1266 through 1270 Processing helix chain 'E' and resid 216 through 228 removed outlier: 3.995A pdb=" N ILE E 220 " --> pdb=" O ILE E 216 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N THR E 221 " --> pdb=" O GLN E 217 " (cutoff:3.500A) Processing helix chain 'E' and resid 241 through 249 removed outlier: 4.097A pdb=" N ALA E 245 " --> pdb=" O ASN E 241 " (cutoff:3.500A) Processing helix chain 'E' and resid 286 through 291 Processing helix chain 'E' and resid 331 through 335 removed outlier: 3.626A pdb=" N LEU E 334 " --> pdb=" O ASN E 331 " (cutoff:3.500A) Processing helix chain 'E' and resid 350 through 352 No H-bonds generated for 'chain 'E' and resid 350 through 352' Processing helix chain 'E' and resid 353 through 368 Processing helix chain 'E' and resid 401 through 407 removed outlier: 4.164A pdb=" N ILE E 405 " --> pdb=" O LYS E 401 " (cutoff:3.500A) Processing helix chain 'E' and resid 408 through 411 removed outlier: 3.724A pdb=" N MET E 411 " --> pdb=" O PRO E 408 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 408 through 411' Processing helix chain 'E' and resid 417 through 424 removed outlier: 3.570A pdb=" N ALA E 424 " --> pdb=" O CYS E 420 " (cutoff:3.500A) Processing helix chain 'E' and resid 455 through 472 Processing helix chain 'E' and resid 475 through 488 removed outlier: 3.950A pdb=" N ILE E 479 " --> pdb=" O ASN E 475 " (cutoff:3.500A) Processing helix chain 'E' and resid 511 through 525 removed outlier: 3.507A pdb=" N SER E 517 " --> pdb=" O GLU E 513 " (cutoff:3.500A) Processing helix chain 'E' and resid 532 through 547 removed outlier: 3.820A pdb=" N ILE E 546 " --> pdb=" O LEU E 542 " (cutoff:3.500A) Processing helix chain 'E' and resid 553 through 560 removed outlier: 4.586A pdb=" N SER E 557 " --> pdb=" O PRO E 553 " (cutoff:3.500A) Processing helix chain 'E' and resid 572 through 581 removed outlier: 4.097A pdb=" N ILE E 577 " --> pdb=" O PRO E 573 " (cutoff:3.500A) removed outlier: 4.309A pdb=" N LEU E 578 " --> pdb=" O ALA E 574 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N GLY E 579 " --> pdb=" O SER E 575 " (cutoff:3.500A) Processing helix chain 'E' and resid 591 through 597 Processing helix chain 'E' and resid 598 through 600 No H-bonds generated for 'chain 'E' and resid 598 through 600' Processing helix chain 'E' and resid 610 through 613 removed outlier: 3.521A pdb=" N TYR E 613 " --> pdb=" O ASP E 610 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 610 through 613' Processing helix chain 'E' and resid 622 through 636 removed outlier: 3.523A pdb=" N LEU E 626 " --> pdb=" O SER E 622 " (cutoff:3.500A) Processing helix chain 'E' and resid 637 through 639 No H-bonds generated for 'chain 'E' and resid 637 through 639' Processing helix chain 'E' and resid 643 through 656 removed outlier: 3.910A pdb=" N LEU E 652 " --> pdb=" O ALA E 648 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N MET E 655 " --> pdb=" O THR E 651 " (cutoff:3.500A) Processing helix chain 'E' and resid 674 through 678 Processing helix chain 'E' and resid 685 through 690 removed outlier: 3.652A pdb=" N MET E 689 " --> pdb=" O PRO E 685 " (cutoff:3.500A) Processing helix chain 'E' and resid 691 through 694 Processing helix chain 'E' and resid 699 through 713 removed outlier: 3.510A pdb=" N GLU E 707 " --> pdb=" O ARG E 703 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N TRP E 713 " --> pdb=" O ILE E 709 " (cutoff:3.500A) Processing helix chain 'E' and resid 759 through 777 Processing helix chain 'E' and resid 786 through 802 removed outlier: 3.740A pdb=" N SER E 792 " --> pdb=" O SER E 788 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N LEU E 802 " --> pdb=" O GLY E 798 " (cutoff:3.500A) Processing helix chain 'E' and resid 806 through 814 Processing helix chain 'E' and resid 814 through 823 removed outlier: 3.583A pdb=" N ALA E 820 " --> pdb=" O PRO E 816 " (cutoff:3.500A) Processing helix chain 'E' and resid 839 through 843 removed outlier: 3.646A pdb=" N ARG E 842 " --> pdb=" O ASP E 839 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N VAL E 843 " --> pdb=" O ARG E 840 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 839 through 843' Processing helix chain 'E' and resid 859 through 864 Processing helix chain 'E' and resid 878 through 888 removed outlier: 4.024A pdb=" N ILE E 882 " --> pdb=" O ASP E 878 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N THR E 883 " --> pdb=" O ALA E 879 " (cutoff:3.500A) Processing helix chain 'E' and resid 896 through 906 removed outlier: 3.921A pdb=" N ALA E 902 " --> pdb=" O ASN E 898 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N TYR E 906 " --> pdb=" O ALA E 902 " (cutoff:3.500A) Processing helix chain 'E' and resid 907 through 911 removed outlier: 3.829A pdb=" N ALA E 910 " --> pdb=" O PRO E 907 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N ASP E 911 " --> pdb=" O MET E 908 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 907 through 911' Processing helix chain 'E' and resid 912 through 936 removed outlier: 3.518A pdb=" N GLN E 919 " --> pdb=" O PHE E 915 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N VAL E 922 " --> pdb=" O LEU E 918 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N ILE E 923 " --> pdb=" O GLN E 919 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N VAL E 928 " --> pdb=" O THR E 924 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLN E 929 " --> pdb=" O CYS E 925 " (cutoff:3.500A) Processing helix chain 'E' and resid 958 through 976 removed outlier: 3.619A pdb=" N ALA E 976 " --> pdb=" O SER E 972 " (cutoff:3.500A) Processing helix chain 'E' and resid 984 through 989 Processing helix chain 'E' and resid 1019 through 1032 removed outlier: 3.532A pdb=" N GLN E1025 " --> pdb=" O ALA E1021 " (cutoff:3.500A) Processing helix chain 'E' and resid 1112 through 1117 Processing helix chain 'E' and resid 1120 through 1133 removed outlier: 3.766A pdb=" N GLN E1124 " --> pdb=" O ARG E1120 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N GLN E1125 " --> pdb=" O TYR E1121 " (cutoff:3.500A) removed outlier: 5.094A pdb=" N ALA E1128 " --> pdb=" O GLN E1124 " (cutoff:3.500A) removed outlier: 5.073A pdb=" N TRP E1129 " --> pdb=" O GLN E1125 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR E1132 " --> pdb=" O ALA E1128 " (cutoff:3.500A) Processing helix chain 'E' and resid 1159 through 1168 removed outlier: 3.774A pdb=" N ALA E1165 " --> pdb=" O ASN E1161 " (cutoff:3.500A) Processing helix chain 'E' and resid 1232 through 1237 Processing helix chain 'E' and resid 1266 through 1270 Processing helix chain 'H' and resid 26 through 35 removed outlier: 3.787A pdb=" N SER H 32 " --> pdb=" O HIS H 28 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N LEU H 34 " --> pdb=" O PHE H 30 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N ASP H 35 " --> pdb=" O TYR H 31 " (cutoff:3.500A) Processing helix chain 'H' and resid 69 through 74 removed outlier: 4.024A pdb=" N TYR H 73 " --> pdb=" O ASP H 69 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N GLY H 74 " --> pdb=" O THR H 70 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 69 through 74' Processing helix chain 'H' and resid 78 through 101 removed outlier: 3.671A pdb=" N GLN H 84 " --> pdb=" O SER H 80 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N ARG H 91 " --> pdb=" O LYS H 87 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N VAL H 92 " --> pdb=" O GLU H 88 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N GLU H 96 " --> pdb=" O VAL H 92 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N ILE H 100 " --> pdb=" O GLU H 96 " (cutoff:3.500A) Processing helix chain 'H' and resid 112 through 124 removed outlier: 3.660A pdb=" N VAL H 120 " --> pdb=" O ALA H 116 " (cutoff:3.500A) Processing helix chain 'H' and resid 132 through 136 Processing helix chain 'H' and resid 143 through 148 removed outlier: 4.500A pdb=" N GLY H 148 " --> pdb=" O SER H 144 " (cutoff:3.500A) Processing helix chain 'H' and resid 203 through 214 removed outlier: 3.992A pdb=" N LEU H 207 " --> pdb=" O THR H 203 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N THR H 213 " --> pdb=" O ARG H 209 " (cutoff:3.500A) Processing helix chain 'H' and resid 251 through 267 removed outlier: 4.078A pdb=" N LEU H 256 " --> pdb=" O THR H 252 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N SER H 259 " --> pdb=" O LEU H 255 " (cutoff:3.500A) Processing helix chain 'H' and resid 287 through 291 removed outlier: 4.113A pdb=" N GLN H 290 " --> pdb=" O TRP H 287 " (cutoff:3.500A) Processing helix chain 'H' and resid 296 through 311 Processing helix chain 'H' and resid 323 through 335 Processing helix chain 'H' and resid 360 through 365 Processing helix chain 'H' and resid 407 through 416 removed outlier: 4.100A pdb=" N ASP H 411 " --> pdb=" O VAL H 407 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ALA H 412 " --> pdb=" O ASP H 408 " (cutoff:3.500A) removed outlier: 4.131A pdb=" N GLN H 416 " --> pdb=" O ALA H 412 " (cutoff:3.500A) Processing helix chain 'H' and resid 449 through 453 removed outlier: 3.588A pdb=" N GLU H 452 " --> pdb=" O LEU H 449 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LEU H 453 " --> pdb=" O SER H 450 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 449 through 453' Processing helix chain 'H' and resid 462 through 476 Processing helix chain 'H' and resid 480 through 493 removed outlier: 3.663A pdb=" N HIS H 492 " --> pdb=" O ALA H 488 " (cutoff:3.500A) Processing helix chain 'H' and resid 529 through 536 Processing helix chain 'H' and resid 587 through 605 removed outlier: 4.089A pdb=" N SER H 591 " --> pdb=" O ASP H 587 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N VAL H 595 " --> pdb=" O SER H 591 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N GLU H 596 " --> pdb=" O SER H 592 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N SER H 597 " --> pdb=" O GLY H 593 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N SER H 601 " --> pdb=" O SER H 597 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N HIS H 604 " --> pdb=" O ASP H 600 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ALA H 605 " --> pdb=" O SER H 601 " (cutoff:3.500A) Processing helix chain 'H' and resid 620 through 630 Processing helix chain 'H' and resid 630 through 635 removed outlier: 4.057A pdb=" N ASN H 634 " --> pdb=" O LYS H 630 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N VAL H 635 " --> pdb=" O ILE H 631 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 630 through 635' Processing helix chain 'H' and resid 667 through 691 removed outlier: 3.578A pdb=" N TYR H 681 " --> pdb=" O HIS H 677 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N LEU H 684 " --> pdb=" O ARG H 680 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N ARG H 689 " --> pdb=" O SER H 685 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N GLN H 690 " --> pdb=" O ALA H 686 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N LEU H 691 " --> pdb=" O ILE H 687 " (cutoff:3.500A) Processing helix chain 'H' and resid 720 through 734 Processing helix chain 'H' and resid 759 through 767 removed outlier: 3.611A pdb=" N ALA H 767 " --> pdb=" O ALA H 763 " (cutoff:3.500A) Processing helix chain 'H' and resid 777 through 780 Processing helix chain 'H' and resid 802 through 819 removed outlier: 3.560A pdb=" N GLU H 814 " --> pdb=" O MET H 810 " (cutoff:3.500A) Processing helix chain 'H' and resid 834 through 839 removed outlier: 3.835A pdb=" N LEU H 837 " --> pdb=" O ALA H 834 " (cutoff:3.500A) Processing helix chain 'H' and resid 891 through 899 removed outlier: 3.569A pdb=" N LYS H 899 " --> pdb=" O ALA H 895 " (cutoff:3.500A) Processing helix chain 'H' and resid 902 through 915 Processing helix chain 'H' and resid 962 through 974 removed outlier: 3.813A pdb=" N ARG H 968 " --> pdb=" O ASP H 964 " (cutoff:3.500A) removed outlier: 4.568A pdb=" N ILE H 969 " --> pdb=" O SER H 965 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N CYS H 970 " --> pdb=" O LEU H 966 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ARG H 971 " --> pdb=" O GLU H 967 " (cutoff:3.500A) Processing helix chain 'H' and resid 988 through 990 No H-bonds generated for 'chain 'H' and resid 988 through 990' Processing helix chain 'H' and resid 991 through 996 removed outlier: 3.600A pdb=" N LEU H 996 " --> pdb=" O LYS H 992 " (cutoff:3.500A) Processing helix chain 'H' and resid 1003 through 1014 removed outlier: 4.159A pdb=" N ARG H1007 " --> pdb=" O SER H1003 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N LYS H1014 " --> pdb=" O GLU H1010 " (cutoff:3.500A) Processing helix chain 'I' and resid 26 through 35 removed outlier: 3.788A pdb=" N SER I 32 " --> pdb=" O HIS I 28 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N LEU I 34 " --> pdb=" O PHE I 30 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N ASP I 35 " --> pdb=" O TYR I 31 " (cutoff:3.500A) Processing helix chain 'I' and resid 69 through 74 removed outlier: 4.024A pdb=" N TYR I 73 " --> pdb=" O ASP I 69 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N GLY I 74 " --> pdb=" O THR I 70 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 69 through 74' Processing helix chain 'I' and resid 78 through 101 removed outlier: 3.672A pdb=" N GLN I 84 " --> pdb=" O SER I 80 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N ARG I 91 " --> pdb=" O LYS I 87 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N VAL I 92 " --> pdb=" O GLU I 88 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N GLU I 96 " --> pdb=" O VAL I 92 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N ILE I 100 " --> pdb=" O GLU I 96 " (cutoff:3.500A) Processing helix chain 'I' and resid 112 through 124 removed outlier: 3.660A pdb=" N VAL I 120 " --> pdb=" O ALA I 116 " (cutoff:3.500A) Processing helix chain 'I' and resid 132 through 136 Processing helix chain 'I' and resid 143 through 148 removed outlier: 4.500A pdb=" N GLY I 148 " --> pdb=" O SER I 144 " (cutoff:3.500A) Processing helix chain 'I' and resid 203 through 214 removed outlier: 3.991A pdb=" N LEU I 207 " --> pdb=" O THR I 203 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N THR I 213 " --> pdb=" O ARG I 209 " (cutoff:3.500A) Processing helix chain 'I' and resid 251 through 267 removed outlier: 4.078A pdb=" N LEU I 256 " --> pdb=" O THR I 252 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N SER I 259 " --> pdb=" O LEU I 255 " (cutoff:3.500A) Processing helix chain 'I' and resid 287 through 291 removed outlier: 4.113A pdb=" N GLN I 290 " --> pdb=" O TRP I 287 " (cutoff:3.500A) Processing helix chain 'I' and resid 296 through 311 Processing helix chain 'I' and resid 323 through 335 Processing helix chain 'I' and resid 360 through 365 Processing helix chain 'I' and resid 407 through 416 removed outlier: 4.099A pdb=" N ASP I 411 " --> pdb=" O VAL I 407 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N ALA I 412 " --> pdb=" O ASP I 408 " (cutoff:3.500A) removed outlier: 4.130A pdb=" N GLN I 416 " --> pdb=" O ALA I 412 " (cutoff:3.500A) Processing helix chain 'I' and resid 449 through 453 removed outlier: 3.588A pdb=" N GLU I 452 " --> pdb=" O LEU I 449 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LEU I 453 " --> pdb=" O SER I 450 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 449 through 453' Processing helix chain 'I' and resid 462 through 476 Processing helix chain 'I' and resid 480 through 493 removed outlier: 3.664A pdb=" N HIS I 492 " --> pdb=" O ALA I 488 " (cutoff:3.500A) Processing helix chain 'I' and resid 529 through 536 Processing helix chain 'I' and resid 587 through 605 removed outlier: 4.090A pdb=" N SER I 591 " --> pdb=" O ASP I 587 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N VAL I 595 " --> pdb=" O SER I 591 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N GLU I 596 " --> pdb=" O SER I 592 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N SER I 597 " --> pdb=" O GLY I 593 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N SER I 601 " --> pdb=" O SER I 597 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N HIS I 604 " --> pdb=" O ASP I 600 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ALA I 605 " --> pdb=" O SER I 601 " (cutoff:3.500A) Processing helix chain 'I' and resid 620 through 630 Processing helix chain 'I' and resid 630 through 635 removed outlier: 4.057A pdb=" N ASN I 634 " --> pdb=" O LYS I 630 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N VAL I 635 " --> pdb=" O ILE I 631 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 630 through 635' Processing helix chain 'I' and resid 667 through 691 removed outlier: 3.578A pdb=" N TYR I 681 " --> pdb=" O HIS I 677 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N LEU I 684 " --> pdb=" O ARG I 680 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ARG I 689 " --> pdb=" O SER I 685 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N GLN I 690 " --> pdb=" O ALA I 686 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N LEU I 691 " --> pdb=" O ILE I 687 " (cutoff:3.500A) Processing helix chain 'I' and resid 720 through 734 Processing helix chain 'I' and resid 759 through 767 removed outlier: 3.611A pdb=" N ALA I 767 " --> pdb=" O ALA I 763 " (cutoff:3.500A) Processing helix chain 'I' and resid 777 through 780 Processing helix chain 'I' and resid 802 through 819 removed outlier: 3.562A pdb=" N GLU I 814 " --> pdb=" O MET I 810 " (cutoff:3.500A) Processing helix chain 'I' and resid 834 through 839 removed outlier: 3.835A pdb=" N LEU I 837 " --> pdb=" O ALA I 834 " (cutoff:3.500A) Processing helix chain 'I' and resid 891 through 899 removed outlier: 3.571A pdb=" N LYS I 899 " --> pdb=" O ALA I 895 " (cutoff:3.500A) Processing helix chain 'I' and resid 902 through 915 Processing helix chain 'I' and resid 962 through 974 removed outlier: 3.812A pdb=" N ARG I 968 " --> pdb=" O ASP I 964 " (cutoff:3.500A) removed outlier: 4.568A pdb=" N ILE I 969 " --> pdb=" O SER I 965 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N CYS I 970 " --> pdb=" O LEU I 966 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N ARG I 971 " --> pdb=" O GLU I 967 " (cutoff:3.500A) Processing helix chain 'I' and resid 988 through 990 No H-bonds generated for 'chain 'I' and resid 988 through 990' Processing helix chain 'I' and resid 991 through 996 removed outlier: 3.599A pdb=" N LEU I 996 " --> pdb=" O LYS I 992 " (cutoff:3.500A) Processing helix chain 'I' and resid 1003 through 1014 removed outlier: 4.160A pdb=" N ARG I1007 " --> pdb=" O SER I1003 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N LYS I1014 " --> pdb=" O GLU I1010 " (cutoff:3.500A) Processing helix chain 'J' and resid 26 through 35 removed outlier: 3.788A pdb=" N SER J 32 " --> pdb=" O HIS J 28 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LEU J 34 " --> pdb=" O PHE J 30 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N ASP J 35 " --> pdb=" O TYR J 31 " (cutoff:3.500A) Processing helix chain 'J' and resid 69 through 74 removed outlier: 4.024A pdb=" N TYR J 73 " --> pdb=" O ASP J 69 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N GLY J 74 " --> pdb=" O THR J 70 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 69 through 74' Processing helix chain 'J' and resid 78 through 101 removed outlier: 3.671A pdb=" N GLN J 84 " --> pdb=" O SER J 80 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N ARG J 91 " --> pdb=" O LYS J 87 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N VAL J 92 " --> pdb=" O GLU J 88 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLU J 96 " --> pdb=" O VAL J 92 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N ILE J 100 " --> pdb=" O GLU J 96 " (cutoff:3.500A) Processing helix chain 'J' and resid 112 through 124 removed outlier: 3.661A pdb=" N VAL J 120 " --> pdb=" O ALA J 116 " (cutoff:3.500A) Processing helix chain 'J' and resid 132 through 136 Processing helix chain 'J' and resid 143 through 148 removed outlier: 4.500A pdb=" N GLY J 148 " --> pdb=" O SER J 144 " (cutoff:3.500A) Processing helix chain 'J' and resid 203 through 214 removed outlier: 3.992A pdb=" N LEU J 207 " --> pdb=" O THR J 203 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N THR J 213 " --> pdb=" O ARG J 209 " (cutoff:3.500A) Processing helix chain 'J' and resid 251 through 267 removed outlier: 4.077A pdb=" N LEU J 256 " --> pdb=" O THR J 252 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N SER J 259 " --> pdb=" O LEU J 255 " (cutoff:3.500A) Processing helix chain 'J' and resid 287 through 291 removed outlier: 4.112A pdb=" N GLN J 290 " --> pdb=" O TRP J 287 " (cutoff:3.500A) Processing helix chain 'J' and resid 296 through 311 Processing helix chain 'J' and resid 323 through 335 Processing helix chain 'J' and resid 360 through 365 Processing helix chain 'J' and resid 407 through 416 removed outlier: 4.100A pdb=" N ASP J 411 " --> pdb=" O VAL J 407 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ALA J 412 " --> pdb=" O ASP J 408 " (cutoff:3.500A) removed outlier: 4.131A pdb=" N GLN J 416 " --> pdb=" O ALA J 412 " (cutoff:3.500A) Processing helix chain 'J' and resid 449 through 453 removed outlier: 3.589A pdb=" N GLU J 452 " --> pdb=" O LEU J 449 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LEU J 453 " --> pdb=" O SER J 450 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 449 through 453' Processing helix chain 'J' and resid 462 through 476 Processing helix chain 'J' and resid 480 through 493 removed outlier: 3.664A pdb=" N HIS J 492 " --> pdb=" O ALA J 488 " (cutoff:3.500A) Processing helix chain 'J' and resid 529 through 536 Processing helix chain 'J' and resid 587 through 605 removed outlier: 4.090A pdb=" N SER J 591 " --> pdb=" O ASP J 587 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N VAL J 595 " --> pdb=" O SER J 591 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N GLU J 596 " --> pdb=" O SER J 592 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N SER J 597 " --> pdb=" O GLY J 593 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N SER J 601 " --> pdb=" O SER J 597 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N HIS J 604 " --> pdb=" O ASP J 600 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ALA J 605 " --> pdb=" O SER J 601 " (cutoff:3.500A) Processing helix chain 'J' and resid 620 through 630 Processing helix chain 'J' and resid 630 through 635 removed outlier: 4.057A pdb=" N ASN J 634 " --> pdb=" O LYS J 630 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N VAL J 635 " --> pdb=" O ILE J 631 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 630 through 635' Processing helix chain 'J' and resid 667 through 691 removed outlier: 3.579A pdb=" N TYR J 681 " --> pdb=" O HIS J 677 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N LEU J 684 " --> pdb=" O ARG J 680 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N ARG J 689 " --> pdb=" O SER J 685 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N GLN J 690 " --> pdb=" O ALA J 686 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N LEU J 691 " --> pdb=" O ILE J 687 " (cutoff:3.500A) Processing helix chain 'J' and resid 720 through 734 Processing helix chain 'J' and resid 759 through 767 removed outlier: 3.612A pdb=" N ALA J 767 " --> pdb=" O ALA J 763 " (cutoff:3.500A) Processing helix chain 'J' and resid 777 through 780 Processing helix chain 'J' and resid 802 through 819 removed outlier: 3.561A pdb=" N GLU J 814 " --> pdb=" O MET J 810 " (cutoff:3.500A) Processing helix chain 'J' and resid 834 through 839 removed outlier: 3.835A pdb=" N LEU J 837 " --> pdb=" O ALA J 834 " (cutoff:3.500A) Processing helix chain 'J' and resid 891 through 899 removed outlier: 3.569A pdb=" N LYS J 899 " --> pdb=" O ALA J 895 " (cutoff:3.500A) Processing helix chain 'J' and resid 902 through 915 Processing helix chain 'J' and resid 962 through 974 removed outlier: 3.812A pdb=" N ARG J 968 " --> pdb=" O ASP J 964 " (cutoff:3.500A) removed outlier: 4.569A pdb=" N ILE J 969 " --> pdb=" O SER J 965 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N CYS J 970 " --> pdb=" O LEU J 966 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ARG J 971 " --> pdb=" O GLU J 967 " (cutoff:3.500A) Processing helix chain 'J' and resid 988 through 990 No H-bonds generated for 'chain 'J' and resid 988 through 990' Processing helix chain 'J' and resid 991 through 996 removed outlier: 3.598A pdb=" N LEU J 996 " --> pdb=" O LYS J 992 " (cutoff:3.500A) Processing helix chain 'J' and resid 1003 through 1014 removed outlier: 4.159A pdb=" N ARG J1007 " --> pdb=" O SER J1003 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N LYS J1014 " --> pdb=" O GLU J1010 " (cutoff:3.500A) Processing helix chain 'K' and resid 26 through 35 removed outlier: 3.787A pdb=" N SER K 32 " --> pdb=" O HIS K 28 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N LEU K 34 " --> pdb=" O PHE K 30 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N ASP K 35 " --> pdb=" O TYR K 31 " (cutoff:3.500A) Processing helix chain 'K' and resid 69 through 74 removed outlier: 4.024A pdb=" N TYR K 73 " --> pdb=" O ASP K 69 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N GLY K 74 " --> pdb=" O THR K 70 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 69 through 74' Processing helix chain 'K' and resid 78 through 101 removed outlier: 3.673A pdb=" N GLN K 84 " --> pdb=" O SER K 80 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N ARG K 91 " --> pdb=" O LYS K 87 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N VAL K 92 " --> pdb=" O GLU K 88 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLU K 96 " --> pdb=" O VAL K 92 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N ILE K 100 " --> pdb=" O GLU K 96 " (cutoff:3.500A) Processing helix chain 'K' and resid 112 through 124 removed outlier: 3.660A pdb=" N VAL K 120 " --> pdb=" O ALA K 116 " (cutoff:3.500A) Processing helix chain 'K' and resid 132 through 136 Processing helix chain 'K' and resid 143 through 148 removed outlier: 4.501A pdb=" N GLY K 148 " --> pdb=" O SER K 144 " (cutoff:3.500A) Processing helix chain 'K' and resid 203 through 214 removed outlier: 3.991A pdb=" N LEU K 207 " --> pdb=" O THR K 203 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N THR K 213 " --> pdb=" O ARG K 209 " (cutoff:3.500A) Processing helix chain 'K' and resid 251 through 267 removed outlier: 4.076A pdb=" N LEU K 256 " --> pdb=" O THR K 252 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N SER K 259 " --> pdb=" O LEU K 255 " (cutoff:3.500A) Processing helix chain 'K' and resid 287 through 291 removed outlier: 4.113A pdb=" N GLN K 290 " --> pdb=" O TRP K 287 " (cutoff:3.500A) Processing helix chain 'K' and resid 296 through 311 Processing helix chain 'K' and resid 323 through 335 Processing helix chain 'K' and resid 360 through 365 Processing helix chain 'K' and resid 407 through 416 removed outlier: 4.101A pdb=" N ASP K 411 " --> pdb=" O VAL K 407 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ALA K 412 " --> pdb=" O ASP K 408 " (cutoff:3.500A) removed outlier: 4.130A pdb=" N GLN K 416 " --> pdb=" O ALA K 412 " (cutoff:3.500A) Processing helix chain 'K' and resid 449 through 453 removed outlier: 3.589A pdb=" N GLU K 452 " --> pdb=" O LEU K 449 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N LEU K 453 " --> pdb=" O SER K 450 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 449 through 453' Processing helix chain 'K' and resid 462 through 476 Processing helix chain 'K' and resid 480 through 493 removed outlier: 3.665A pdb=" N HIS K 492 " --> pdb=" O ALA K 488 " (cutoff:3.500A) Processing helix chain 'K' and resid 529 through 536 Processing helix chain 'K' and resid 587 through 605 removed outlier: 4.090A pdb=" N SER K 591 " --> pdb=" O ASP K 587 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N VAL K 595 " --> pdb=" O SER K 591 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N GLU K 596 " --> pdb=" O SER K 592 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N SER K 597 " --> pdb=" O GLY K 593 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N SER K 601 " --> pdb=" O SER K 597 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N HIS K 604 " --> pdb=" O ASP K 600 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ALA K 605 " --> pdb=" O SER K 601 " (cutoff:3.500A) Processing helix chain 'K' and resid 620 through 630 Processing helix chain 'K' and resid 630 through 635 removed outlier: 4.058A pdb=" N ASN K 634 " --> pdb=" O LYS K 630 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N VAL K 635 " --> pdb=" O ILE K 631 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 630 through 635' Processing helix chain 'K' and resid 667 through 691 removed outlier: 3.577A pdb=" N TYR K 681 " --> pdb=" O HIS K 677 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N LEU K 684 " --> pdb=" O ARG K 680 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ARG K 689 " --> pdb=" O SER K 685 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N GLN K 690 " --> pdb=" O ALA K 686 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N LEU K 691 " --> pdb=" O ILE K 687 " (cutoff:3.500A) Processing helix chain 'K' and resid 720 through 734 Processing helix chain 'K' and resid 759 through 767 removed outlier: 3.611A pdb=" N ALA K 767 " --> pdb=" O ALA K 763 " (cutoff:3.500A) Processing helix chain 'K' and resid 777 through 780 Processing helix chain 'K' and resid 802 through 819 removed outlier: 3.562A pdb=" N GLU K 814 " --> pdb=" O MET K 810 " (cutoff:3.500A) Processing helix chain 'K' and resid 834 through 839 removed outlier: 3.835A pdb=" N LEU K 837 " --> pdb=" O ALA K 834 " (cutoff:3.500A) Processing helix chain 'K' and resid 891 through 899 removed outlier: 3.569A pdb=" N LYS K 899 " --> pdb=" O ALA K 895 " (cutoff:3.500A) Processing helix chain 'K' and resid 902 through 915 Processing helix chain 'K' and resid 962 through 974 removed outlier: 3.813A pdb=" N ARG K 968 " --> pdb=" O ASP K 964 " (cutoff:3.500A) removed outlier: 4.569A pdb=" N ILE K 969 " --> pdb=" O SER K 965 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N CYS K 970 " --> pdb=" O LEU K 966 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N ARG K 971 " --> pdb=" O GLU K 967 " (cutoff:3.500A) Processing helix chain 'K' and resid 988 through 990 No H-bonds generated for 'chain 'K' and resid 988 through 990' Processing helix chain 'K' and resid 991 through 996 removed outlier: 3.599A pdb=" N LEU K 996 " --> pdb=" O LYS K 992 " (cutoff:3.500A) Processing helix chain 'K' and resid 1003 through 1014 removed outlier: 4.159A pdb=" N ARG K1007 " --> pdb=" O SER K1003 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N LYS K1014 " --> pdb=" O GLU K1010 " (cutoff:3.500A) Processing helix chain 'L' and resid 26 through 35 removed outlier: 3.788A pdb=" N SER L 32 " --> pdb=" O HIS L 28 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N LEU L 34 " --> pdb=" O PHE L 30 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N ASP L 35 " --> pdb=" O TYR L 31 " (cutoff:3.500A) Processing helix chain 'L' and resid 69 through 74 removed outlier: 4.024A pdb=" N TYR L 73 " --> pdb=" O ASP L 69 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N GLY L 74 " --> pdb=" O THR L 70 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 69 through 74' Processing helix chain 'L' and resid 78 through 101 removed outlier: 3.672A pdb=" N GLN L 84 " --> pdb=" O SER L 80 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N ARG L 91 " --> pdb=" O LYS L 87 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N VAL L 92 " --> pdb=" O GLU L 88 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLU L 96 " --> pdb=" O VAL L 92 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N ILE L 100 " --> pdb=" O GLU L 96 " (cutoff:3.500A) Processing helix chain 'L' and resid 112 through 125 removed outlier: 3.660A pdb=" N VAL L 120 " --> pdb=" O ALA L 116 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N SER L 125 " --> pdb=" O GLY L 121 " (cutoff:3.500A) Processing helix chain 'L' and resid 132 through 136 Processing helix chain 'L' and resid 143 through 148 removed outlier: 4.500A pdb=" N GLY L 148 " --> pdb=" O SER L 144 " (cutoff:3.500A) Processing helix chain 'L' and resid 203 through 214 removed outlier: 3.992A pdb=" N LEU L 207 " --> pdb=" O THR L 203 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N THR L 213 " --> pdb=" O ARG L 209 " (cutoff:3.500A) Processing helix chain 'L' and resid 251 through 267 removed outlier: 4.077A pdb=" N LEU L 256 " --> pdb=" O THR L 252 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N SER L 259 " --> pdb=" O LEU L 255 " (cutoff:3.500A) Processing helix chain 'L' and resid 287 through 291 removed outlier: 4.112A pdb=" N GLN L 290 " --> pdb=" O TRP L 287 " (cutoff:3.500A) Processing helix chain 'L' and resid 296 through 311 Processing helix chain 'L' and resid 323 through 335 Processing helix chain 'L' and resid 360 through 365 Processing helix chain 'L' and resid 407 through 416 removed outlier: 4.099A pdb=" N ASP L 411 " --> pdb=" O VAL L 407 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ALA L 412 " --> pdb=" O ASP L 408 " (cutoff:3.500A) removed outlier: 4.131A pdb=" N GLN L 416 " --> pdb=" O ALA L 412 " (cutoff:3.500A) Processing helix chain 'L' and resid 449 through 453 removed outlier: 3.589A pdb=" N GLU L 452 " --> pdb=" O LEU L 449 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LEU L 453 " --> pdb=" O SER L 450 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 449 through 453' Processing helix chain 'L' and resid 462 through 476 Processing helix chain 'L' and resid 480 through 493 removed outlier: 3.664A pdb=" N HIS L 492 " --> pdb=" O ALA L 488 " (cutoff:3.500A) Processing helix chain 'L' and resid 529 through 536 Processing helix chain 'L' and resid 587 through 605 removed outlier: 4.088A pdb=" N SER L 591 " --> pdb=" O ASP L 587 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N VAL L 595 " --> pdb=" O SER L 591 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N GLU L 596 " --> pdb=" O SER L 592 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N SER L 597 " --> pdb=" O GLY L 593 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N SER L 601 " --> pdb=" O SER L 597 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N HIS L 604 " --> pdb=" O ASP L 600 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ALA L 605 " --> pdb=" O SER L 601 " (cutoff:3.500A) Processing helix chain 'L' and resid 620 through 630 Processing helix chain 'L' and resid 630 through 635 removed outlier: 4.057A pdb=" N ASN L 634 " --> pdb=" O LYS L 630 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N VAL L 635 " --> pdb=" O ILE L 631 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 630 through 635' Processing helix chain 'L' and resid 667 through 691 removed outlier: 3.577A pdb=" N TYR L 681 " --> pdb=" O HIS L 677 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N LEU L 684 " --> pdb=" O ARG L 680 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ARG L 689 " --> pdb=" O SER L 685 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N GLN L 690 " --> pdb=" O ALA L 686 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N LEU L 691 " --> pdb=" O ILE L 687 " (cutoff:3.500A) Processing helix chain 'L' and resid 720 through 734 Processing helix chain 'L' and resid 759 through 767 removed outlier: 3.610A pdb=" N ALA L 767 " --> pdb=" O ALA L 763 " (cutoff:3.500A) Processing helix chain 'L' and resid 777 through 780 Processing helix chain 'L' and resid 802 through 819 removed outlier: 3.561A pdb=" N GLU L 814 " --> pdb=" O MET L 810 " (cutoff:3.500A) Processing helix chain 'L' and resid 834 through 839 removed outlier: 3.836A pdb=" N LEU L 837 " --> pdb=" O ALA L 834 " (cutoff:3.500A) Processing helix chain 'L' and resid 891 through 899 removed outlier: 3.570A pdb=" N LYS L 899 " --> pdb=" O ALA L 895 " (cutoff:3.500A) Processing helix chain 'L' and resid 902 through 915 Processing helix chain 'L' and resid 962 through 974 removed outlier: 3.812A pdb=" N ARG L 968 " --> pdb=" O ASP L 964 " (cutoff:3.500A) removed outlier: 4.569A pdb=" N ILE L 969 " --> pdb=" O SER L 965 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N CYS L 970 " --> pdb=" O LEU L 966 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N ARG L 971 " --> pdb=" O GLU L 967 " (cutoff:3.500A) Processing helix chain 'L' and resid 988 through 990 No H-bonds generated for 'chain 'L' and resid 988 through 990' Processing helix chain 'L' and resid 991 through 996 removed outlier: 3.599A pdb=" N LEU L 996 " --> pdb=" O LYS L 992 " (cutoff:3.500A) Processing helix chain 'L' and resid 1003 through 1014 removed outlier: 4.159A pdb=" N ARG L1007 " --> pdb=" O SER L1003 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N LYS L1014 " --> pdb=" O GLU L1010 " (cutoff:3.500A) Processing helix chain 'R' and resid 4 through 9 Processing helix chain 'R' and resid 9 through 14 removed outlier: 3.629A pdb=" N ILE R 13 " --> pdb=" O PHE R 9 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N GLU R 14 " --> pdb=" O GLY R 10 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 9 through 14' Processing helix chain 'R' and resid 23 through 36 removed outlier: 3.685A pdb=" N ALA R 33 " --> pdb=" O ASN R 29 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N SER R 35 " --> pdb=" O ALA R 31 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N MET R 36 " --> pdb=" O LYS R 32 " (cutoff:3.500A) Processing helix chain 'R' and resid 38 through 47 removed outlier: 3.893A pdb=" N VAL R 42 " --> pdb=" O THR R 38 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N TYR R 43 " --> pdb=" O ARG R 39 " (cutoff:3.500A) Processing helix chain 'R' and resid 60 through 64 removed outlier: 4.200A pdb=" N ILE R 63 " --> pdb=" O PRO R 60 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N TYR R 64 " --> pdb=" O PRO R 61 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 60 through 64' Processing helix chain 'R' and resid 68 through 71 removed outlier: 4.444A pdb=" N SER R 71 " --> pdb=" O SER R 68 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 68 through 71' Processing helix chain 'R' and resid 99 through 101 No H-bonds generated for 'chain 'R' and resid 99 through 101' Processing helix chain 'R' and resid 116 through 126 removed outlier: 3.649A pdb=" N GLU R 120 " --> pdb=" O SER R 116 " (cutoff:3.500A) Processing helix chain 'R' and resid 127 through 145 removed outlier: 3.672A pdb=" N ARG R 131 " --> pdb=" O ASP R 127 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ILE R 132 " --> pdb=" O SER R 128 " (cutoff:3.500A) Processing helix chain 'R' and resid 150 through 162 removed outlier: 3.786A pdb=" N PHE R 154 " --> pdb=" O PRO R 150 " (cutoff:3.500A) Processing helix chain 'R' and resid 180 through 183 Processing helix chain 'R' and resid 184 through 199 removed outlier: 3.570A pdb=" N CYS R 194 " --> pdb=" O PHE R 190 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N SER R 198 " --> pdb=" O CYS R 194 " (cutoff:3.500A) Processing helix chain 'R' and resid 225 through 243 removed outlier: 3.555A pdb=" N SER R 231 " --> pdb=" O PRO R 227 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N ASN R 235 " --> pdb=" O SER R 231 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N LEU R 236 " --> pdb=" O ASP R 232 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N GLN R 241 " --> pdb=" O ALA R 237 " (cutoff:3.500A) Processing helix chain 'R' and resid 246 through 262 removed outlier: 4.195A pdb=" N LEU R 252 " --> pdb=" O SER R 248 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N CYS R 257 " --> pdb=" O GLY R 253 " (cutoff:3.500A) Processing helix chain 'R' and resid 265 through 273 removed outlier: 3.658A pdb=" N PHE R 269 " --> pdb=" O SER R 265 " (cutoff:3.500A) Processing helix chain 'R' and resid 276 through 281 Processing helix chain 'R' and resid 282 through 285 removed outlier: 3.853A pdb=" N MET R 285 " --> pdb=" O LEU R 282 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 282 through 285' Processing helix chain 'R' and resid 327 through 339 removed outlier: 3.776A pdb=" N GLU R 333 " --> pdb=" O LYS R 329 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N GLY R 335 " --> pdb=" O ALA R 331 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N TYR R 338 " --> pdb=" O LEU R 334 " (cutoff:3.500A) Processing helix chain 'R' and resid 340 through 352 removed outlier: 4.053A pdb=" N GLU R 346 " --> pdb=" O SER R 342 " (cutoff:3.500A) Processing helix chain 'R' and resid 358 through 370 Processing helix chain 'R' and resid 380 through 389 removed outlier: 4.079A pdb=" N LEU R 386 " --> pdb=" O THR R 382 " (cutoff:3.500A) Processing helix chain 'R' and resid 421 through 438 removed outlier: 3.847A pdb=" N LEU R 425 " --> pdb=" O ILE R 421 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N THR R 428 " --> pdb=" O TYR R 424 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N TRP R 429 " --> pdb=" O LEU R 425 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N ALA R 438 " --> pdb=" O ALA R 434 " (cutoff:3.500A) Processing helix chain 'R' and resid 439 through 443 removed outlier: 3.821A pdb=" N THR R 442 " --> pdb=" O GLN R 439 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N TRP R 443 " --> pdb=" O PRO R 440 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 439 through 443' Processing helix chain 'R' and resid 444 through 453 removed outlier: 3.620A pdb=" N GLN R 448 " --> pdb=" O ASP R 444 " (cutoff:3.500A) Processing helix chain 'R' and resid 534 through 538 removed outlier: 4.005A pdb=" N GLN R 537 " --> pdb=" O PRO R 534 " (cutoff:3.500A) Processing helix chain 'R' and resid 539 through 552 removed outlier: 4.031A pdb=" N THR R 543 " --> pdb=" O SER R 539 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N TYR R 548 " --> pdb=" O LEU R 544 " (cutoff:3.500A) Processing helix chain 'R' and resid 566 through 575 removed outlier: 3.884A pdb=" N LEU R 570 " --> pdb=" O LYS R 566 " (cutoff:3.500A) Processing helix chain 'R' and resid 597 through 610 removed outlier: 4.192A pdb=" N VAL R 601 " --> pdb=" O PHE R 597 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N HIS R 607 " --> pdb=" O MET R 603 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N GLU R 608 " --> pdb=" O ALA R 604 " (cutoff:3.500A) Processing helix chain 'R' and resid 644 through 658 removed outlier: 4.052A pdb=" N ILE R 648 " --> pdb=" O MET R 644 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N LYS R 653 " --> pdb=" O GLN R 649 " (cutoff:3.500A) removed outlier: 4.197A pdb=" N LEU R 654 " --> pdb=" O HIS R 650 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N ARG R 657 " --> pdb=" O LYS R 653 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N GLY R 658 " --> pdb=" O LEU R 654 " (cutoff:3.500A) Processing helix chain 'R' and resid 685 through 705 removed outlier: 4.078A pdb=" N THR R 689 " --> pdb=" O THR R 685 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N GLU R 690 " --> pdb=" O ALA R 686 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N HIS R 691 " --> pdb=" O THR R 687 " (cutoff:3.500A) Processing helix chain 'R' and resid 707 through 711 removed outlier: 4.273A pdb=" N THR R 711 " --> pdb=" O PRO R 708 " (cutoff:3.500A) Processing helix chain 'R' and resid 713 through 721 Processing helix chain 'R' and resid 751 through 766 removed outlier: 3.555A pdb=" N LEU R 759 " --> pdb=" O LYS R 755 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N GLU R 765 " --> pdb=" O SER R 761 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLU R 766 " --> pdb=" O LYS R 762 " (cutoff:3.500A) Processing helix chain 'R' and resid 794 through 798 removed outlier: 4.007A pdb=" N HIS R 798 " --> pdb=" O LEU R 795 " (cutoff:3.500A) Processing helix chain 'R' and resid 813 through 815 No H-bonds generated for 'chain 'R' and resid 813 through 815' Processing helix chain 'R' and resid 816 through 830 removed outlier: 4.216A pdb=" N GLN R 820 " --> pdb=" O ALA R 816 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N HIS R 830 " --> pdb=" O PHE R 826 " (cutoff:3.500A) Processing helix chain 'R' and resid 834 through 849 Processing helix chain 'R' and resid 866 through 872 removed outlier: 4.100A pdb=" N PHE R 870 " --> pdb=" O PRO R 866 " (cutoff:3.500A) Processing helix chain 'R' and resid 895 through 916 removed outlier: 3.783A pdb=" N SER R 901 " --> pdb=" O LEU R 897 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N TRP R 902 " --> pdb=" O GLY R 898 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N ILE R 903 " --> pdb=" O MET R 899 " (cutoff:3.500A) Proline residue: R 908 - end of helix removed outlier: 3.729A pdb=" N ARG R 912 " --> pdb=" O PRO R 908 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N VAL R 915 " --> pdb=" O THR R 911 " (cutoff:3.500A) Processing helix chain 'R' and resid 932 through 940 Processing helix chain 'R' and resid 941 through 949 Processing helix chain 'R' and resid 1028 through 1044 removed outlier: 3.545A pdb=" N ALA R1041 " --> pdb=" O THR R1037 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N ARG R1042 " --> pdb=" O LEU R1038 " (cutoff:3.500A) Processing helix chain 'R' and resid 1050 through 1057 Processing helix chain 'R' and resid 1085 through 1096 removed outlier: 3.587A pdb=" N VAL R1093 " --> pdb=" O PHE R1089 " (cutoff:3.500A) Processing helix chain 'R' and resid 1123 through 1134 removed outlier: 3.807A pdb=" N LEU R1129 " --> pdb=" O ASP R1125 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LEU R1134 " --> pdb=" O ARG R1130 " (cutoff:3.500A) Processing helix chain 'R' and resid 1168 through 1173 Processing helix chain 'R' and resid 1174 through 1177 Processing helix chain 'R' and resid 1182 through 1187 removed outlier: 3.562A pdb=" N MET R1185 " --> pdb=" O ASP R1182 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N SER R1186 " --> pdb=" O THR R1183 " (cutoff:3.500A) Processing helix chain 'R' and resid 1188 through 1195 removed outlier: 3.957A pdb=" N MET R1192 " --> pdb=" O ASP R1188 " (cutoff:3.500A) Processing helix chain 'R' and resid 1217 through 1233 removed outlier: 3.976A pdb=" N ILE R1221 " --> pdb=" O TRP R1217 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N PHE R1224 " --> pdb=" O ALA R1220 " (cutoff:3.500A) removed outlier: 4.469A pdb=" N MET R1229 " --> pdb=" O LEU R1225 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ALA R1230 " --> pdb=" O GLY R1226 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N MET R1231 " --> pdb=" O ALA R1227 " (cutoff:3.500A) Processing helix chain 'R' and resid 1248 through 1263 removed outlier: 3.876A pdb=" N GLY R1253 " --> pdb=" O GLY R1249 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLN R1254 " --> pdb=" O ARG R1250 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N ARG R1255 " --> pdb=" O SER R1251 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N PHE R1256 " --> pdb=" O LEU R1252 " (cutoff:3.500A) Processing helix chain 'U' and resid 14 through 19 Processing helix chain 'U' and resid 41 through 52 removed outlier: 3.980A pdb=" N ASP U 45 " --> pdb=" O ASP U 41 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N ASP U 52 " --> pdb=" O GLN U 48 " (cutoff:3.500A) Processing helix chain 'U' and resid 56 through 65 removed outlier: 4.250A pdb=" N TYR U 65 " --> pdb=" O ASP U 61 " (cutoff:3.500A) Processing helix chain 'U' and resid 80 through 89 Processing helix chain 'U' and resid 99 through 107 removed outlier: 3.511A pdb=" N LYS U 104 " --> pdb=" O ARG U 100 " (cutoff:3.500A) Processing helix chain 'U' and resid 115 through 123 removed outlier: 4.097A pdb=" N LEU U 121 " --> pdb=" O GLU U 117 " (cutoff:3.500A) Processing helix chain 'U' and resid 126 through 131 removed outlier: 4.121A pdb=" N VAL U 130 " --> pdb=" O LYS U 126 " (cutoff:3.500A) Processing helix chain 'U' and resid 140 through 152 removed outlier: 3.528A pdb=" N MET U 144 " --> pdb=" O SER U 140 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ILE U 145 " --> pdb=" O PRO U 141 " (cutoff:3.500A) removed outlier: 4.335A pdb=" N GLN U 150 " --> pdb=" O GLN U 146 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N GLY U 151 " --> pdb=" O ASN U 147 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N GLU U 152 " --> pdb=" O LEU U 148 " (cutoff:3.500A) Processing helix chain 'U' and resid 230 through 242 removed outlier: 3.551A pdb=" N ARG U 237 " --> pdb=" O LEU U 233 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ILE U 241 " --> pdb=" O ARG U 237 " (cutoff:3.500A) Processing helix chain 'U' and resid 250 through 260 removed outlier: 3.653A pdb=" N ASN U 259 " --> pdb=" O SER U 255 " (cutoff:3.500A) Processing helix chain 'U' and resid 325 through 332 Processing helix chain 'U' and resid 350 through 358 removed outlier: 3.514A pdb=" N SER U 358 " --> pdb=" O LEU U 354 " (cutoff:3.500A) Processing helix chain 'U' and resid 421 through 426 Processing helix chain 'U' and resid 427 through 429 No H-bonds generated for 'chain 'U' and resid 427 through 429' Processing helix chain 'U' and resid 438 through 440 No H-bonds generated for 'chain 'U' and resid 438 through 440' Processing helix chain 'U' and resid 446 through 450 removed outlier: 3.582A pdb=" N GLU U 450 " --> pdb=" O GLU U 447 " (cutoff:3.500A) Processing helix chain 'U' and resid 455 through 460 Processing helix chain 'U' and resid 473 through 481 Processing helix chain 'U' and resid 488 through 505 removed outlier: 3.763A pdb=" N LEU U 492 " --> pdb=" O HIS U 488 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N GLY U 493 " --> pdb=" O ASP U 489 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N ALA U 498 " --> pdb=" O GLN U 494 " (cutoff:3.500A) Proline residue: U 501 - end of helix Processing helix chain 'U' and resid 507 through 521 Processing helix chain 'U' and resid 532 through 537 removed outlier: 3.973A pdb=" N ALA U 537 " --> pdb=" O GLU U 533 " (cutoff:3.500A) Processing helix chain 'U' and resid 554 through 559 removed outlier: 3.604A pdb=" N ILE U 558 " --> pdb=" O VAL U 554 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ARG U 559 " --> pdb=" O ASN U 555 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 554 through 559' Processing helix chain 'U' and resid 567 through 580 Processing helix chain 'U' and resid 588 through 607 removed outlier: 4.287A pdb=" N LEU U 594 " --> pdb=" O SER U 590 " (cutoff:3.500A) Proline residue: U 598 - end of helix removed outlier: 3.562A pdb=" N GLU U 603 " --> pdb=" O TRP U 599 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N LYS U 604 " --> pdb=" O LEU U 600 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N LEU U 605 " --> pdb=" O HIS U 601 " (cutoff:3.500A) Processing helix chain 'U' and resid 610 through 614 Processing helix chain 'U' and resid 648 through 656 Processing helix chain 'a' and resid 195 through 201 Processing helix chain 'a' and resid 353 through 368 removed outlier: 3.554A pdb=" N ASP a 368 " --> pdb=" O GLU a 364 " (cutoff:3.500A) Processing helix chain 'a' and resid 417 through 426 Processing helix chain 'a' and resid 455 through 471 removed outlier: 3.632A pdb=" N ARG a 471 " --> pdb=" O ALA a 467 " (cutoff:3.500A) Processing helix chain 'a' and resid 475 through 487 removed outlier: 3.616A pdb=" N THR a 484 " --> pdb=" O GLU a 480 " (cutoff:3.500A) Processing helix chain 'a' and resid 510 through 526 removed outlier: 3.927A pdb=" N SER a 517 " --> pdb=" O GLU a 513 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N GLN a 518 " --> pdb=" O ARG a 514 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N ILE a 525 " --> pdb=" O ARG a 521 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N GLY a 526 " --> pdb=" O VAL a 522 " (cutoff:3.500A) Processing helix chain 'a' and resid 528 through 547 removed outlier: 4.006A pdb=" N ILE a 532 " --> pdb=" O ASN a 528 " (cutoff:3.500A) Proline residue: a 534 - end of helix Processing helix chain 'a' and resid 553 through 560 removed outlier: 3.910A pdb=" N SER a 557 " --> pdb=" O PRO a 553 " (cutoff:3.500A) Processing helix chain 'a' and resid 572 through 582 removed outlier: 3.765A pdb=" N ARG a 582 " --> pdb=" O LEU a 578 " (cutoff:3.500A) Processing helix chain 'a' and resid 588 through 597 removed outlier: 3.826A pdb=" N ARG a 592 " --> pdb=" O PHE a 588 " (cutoff:3.500A) Processing helix chain 'a' and resid 610 through 613 Processing helix chain 'a' and resid 623 through 636 removed outlier: 3.574A pdb=" N TRP a 627 " --> pdb=" O LEU a 623 " (cutoff:3.500A) Processing helix chain 'a' and resid 637 through 639 No H-bonds generated for 'chain 'a' and resid 637 through 639' Processing helix chain 'a' and resid 644 through 656 removed outlier: 4.159A pdb=" N LEU a 652 " --> pdb=" O ALA a 648 " (cutoff:3.500A) Processing helix chain 'a' and resid 680 through 684 removed outlier: 3.897A pdb=" N TRP a 684 " --> pdb=" O PRO a 681 " (cutoff:3.500A) Processing helix chain 'a' and resid 685 through 690 Processing helix chain 'a' and resid 699 through 713 removed outlier: 3.773A pdb=" N GLN a 704 " --> pdb=" O PRO a 700 " (cutoff:3.500A) Processing helix chain 'a' and resid 759 through 776 Processing helix chain 'a' and resid 789 through 802 removed outlier: 3.930A pdb=" N THR a 796 " --> pdb=" O SER a 792 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N LEU a 800 " --> pdb=" O THR a 796 " (cutoff:3.500A) Processing helix chain 'a' and resid 806 through 823 removed outlier: 5.061A pdb=" N ALA a 815 " --> pdb=" O LEU a 811 " (cutoff:3.500A) Proline residue: a 816 - end of helix Processing helix chain 'a' and resid 824 through 826 No H-bonds generated for 'chain 'a' and resid 824 through 826' Processing helix chain 'a' and resid 863 through 867 removed outlier: 3.669A pdb=" N THR a 867 " --> pdb=" O LEU a 864 " (cutoff:3.500A) Processing helix chain 'a' and resid 878 through 888 Processing helix chain 'a' and resid 896 through 911 removed outlier: 4.174A pdb=" N ALA a 902 " --> pdb=" O ASN a 898 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N TYR a 906 " --> pdb=" O ALA a 902 " (cutoff:3.500A) Proline residue: a 907 - end of helix removed outlier: 3.528A pdb=" N ASP a 911 " --> pdb=" O PRO a 907 " (cutoff:3.500A) Processing helix chain 'a' and resid 913 through 939 removed outlier: 4.104A pdb=" N GLN a 919 " --> pdb=" O PHE a 915 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N VAL a 922 " --> pdb=" O LEU a 918 " (cutoff:3.500A) removed outlier: 4.271A pdb=" N ILE a 923 " --> pdb=" O GLN a 919 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N THR a 924 " --> pdb=" O ARG a 920 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N CYS a 925 " --> pdb=" O ASP a 921 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N GLN a 929 " --> pdb=" O CYS a 925 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N ALA a 936 " --> pdb=" O VAL a 932 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N GLN a 937 " --> pdb=" O THR a 933 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N ILE a 938 " --> pdb=" O LEU a 934 " (cutoff:3.500A) Processing helix chain 'a' and resid 958 through 978 removed outlier: 4.188A pdb=" N TRP a 968 " --> pdb=" O THR a 964 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N MET a 973 " --> pdb=" O VAL a 969 " (cutoff:3.500A) Processing helix chain 'a' and resid 984 through 989 removed outlier: 3.768A pdb=" N SER a 989 " --> pdb=" O PRO a 986 " (cutoff:3.500A) Processing helix chain 'a' and resid 1018 through 1032 removed outlier: 3.775A pdb=" N GLU a1029 " --> pdb=" O GLN a1025 " (cutoff:3.500A) Processing helix chain 'a' and resid 1035 through 1038 removed outlier: 3.621A pdb=" N PHE a1038 " --> pdb=" O TYR a1035 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 1035 through 1038' Processing helix chain 'a' and resid 1112 through 1118 removed outlier: 4.176A pdb=" N ASN a1118 " --> pdb=" O LEU a1114 " (cutoff:3.500A) Processing helix chain 'a' and resid 1118 through 1133 removed outlier: 3.527A pdb=" N PHE a1122 " --> pdb=" O ASN a1118 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ASP a1127 " --> pdb=" O ASN a1123 " (cutoff:3.500A) removed outlier: 5.345A pdb=" N ALA a1128 " --> pdb=" O GLN a1124 " (cutoff:3.500A) removed outlier: 4.872A pdb=" N TRP a1129 " --> pdb=" O GLN a1125 " (cutoff:3.500A) Processing helix chain 'a' and resid 1159 through 1170 removed outlier: 3.759A pdb=" N ALA a1165 " --> pdb=" O ASN a1161 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N GLU a1169 " --> pdb=" O ALA a1165 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ILE a1170 " --> pdb=" O TRP a1166 " (cutoff:3.500A) Processing helix chain 'a' and resid 1228 through 1231 removed outlier: 3.504A pdb=" N ARG a1231 " --> pdb=" O PRO a1228 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 1228 through 1231' Processing helix chain 'a' and resid 1232 through 1237 Processing helix chain 'b' and resid 192 through 195 Processing helix chain 'b' and resid 196 through 201 Processing helix chain 'b' and resid 331 through 336 removed outlier: 3.707A pdb=" N LEU b 334 " --> pdb=" O ASN b 331 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N LYS b 336 " --> pdb=" O HIS b 333 " (cutoff:3.500A) Processing helix chain 'b' and resid 350 through 352 No H-bonds generated for 'chain 'b' and resid 350 through 352' Processing helix chain 'b' and resid 353 through 368 removed outlier: 3.790A pdb=" N HIS b 360 " --> pdb=" O ALA b 356 " (cutoff:3.500A) Processing helix chain 'b' and resid 402 through 407 Processing helix chain 'b' and resid 419 through 424 Processing helix chain 'b' and resid 455 through 472 removed outlier: 3.610A pdb=" N ARG b 464 " --> pdb=" O SER b 460 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ALA b 467 " --> pdb=" O GLY b 463 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N MET b 472 " --> pdb=" O ARG b 468 " (cutoff:3.500A) Processing helix chain 'b' and resid 475 through 487 removed outlier: 3.631A pdb=" N ILE b 479 " --> pdb=" O ASN b 475 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N THR b 484 " --> pdb=" O GLU b 480 " (cutoff:3.500A) Processing helix chain 'b' and resid 510 through 524 removed outlier: 3.794A pdb=" N ILE b 516 " --> pdb=" O ALA b 512 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N SER b 517 " --> pdb=" O GLU b 513 " (cutoff:3.500A) Processing helix chain 'b' and resid 532 through 547 removed outlier: 3.725A pdb=" N LEU b 536 " --> pdb=" O ILE b 532 " (cutoff:3.500A) Processing helix chain 'b' and resid 553 through 561 removed outlier: 4.054A pdb=" N SER b 557 " --> pdb=" O PRO b 553 " (cutoff:3.500A) Processing helix chain 'b' and resid 573 through 582 removed outlier: 3.686A pdb=" N ILE b 577 " --> pdb=" O PRO b 573 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N LEU b 578 " --> pdb=" O ALA b 574 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ARG b 582 " --> pdb=" O LEU b 578 " (cutoff:3.500A) Processing helix chain 'b' and resid 588 through 597 removed outlier: 3.750A pdb=" N ARG b 592 " --> pdb=" O PHE b 588 " (cutoff:3.500A) Processing helix chain 'b' and resid 598 through 600 No H-bonds generated for 'chain 'b' and resid 598 through 600' Processing helix chain 'b' and resid 610 through 613 Processing helix chain 'b' and resid 622 through 636 removed outlier: 3.654A pdb=" N LEU b 634 " --> pdb=" O PHE b 630 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N ALA b 635 " --> pdb=" O ILE b 631 " (cutoff:3.500A) Processing helix chain 'b' and resid 637 through 639 No H-bonds generated for 'chain 'b' and resid 637 through 639' Processing helix chain 'b' and resid 644 through 656 removed outlier: 4.132A pdb=" N LEU b 652 " --> pdb=" O ALA b 648 " (cutoff:3.500A) Processing helix chain 'b' and resid 680 through 684 removed outlier: 3.873A pdb=" N TRP b 684 " --> pdb=" O PRO b 681 " (cutoff:3.500A) Processing helix chain 'b' and resid 685 through 690 Processing helix chain 'b' and resid 691 through 694 Processing helix chain 'b' and resid 699 through 713 removed outlier: 3.635A pdb=" N TRP b 713 " --> pdb=" O ILE b 709 " (cutoff:3.500A) Processing helix chain 'b' and resid 759 through 777 Processing helix chain 'b' and resid 789 through 802 removed outlier: 3.654A pdb=" N LEU b 800 " --> pdb=" O THR b 796 " (cutoff:3.500A) Processing helix chain 'b' and resid 806 through 812 removed outlier: 3.895A pdb=" N GLN b 812 " --> pdb=" O PRO b 808 " (cutoff:3.500A) Processing helix chain 'b' and resid 814 through 823 Processing helix chain 'b' and resid 824 through 826 No H-bonds generated for 'chain 'b' and resid 824 through 826' Processing helix chain 'b' and resid 863 through 868 removed outlier: 4.111A pdb=" N ASN b 868 " --> pdb=" O SER b 865 " (cutoff:3.500A) Processing helix chain 'b' and resid 878 through 888 Processing helix chain 'b' and resid 896 through 911 removed outlier: 4.118A pdb=" N ALA b 902 " --> pdb=" O ASN b 898 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N TYR b 906 " --> pdb=" O ALA b 902 " (cutoff:3.500A) Proline residue: b 907 - end of helix removed outlier: 3.530A pdb=" N ASP b 911 " --> pdb=" O PRO b 907 " (cutoff:3.500A) Processing helix chain 'b' and resid 913 through 939 removed outlier: 3.595A pdb=" N GLN b 919 " --> pdb=" O PHE b 915 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N VAL b 922 " --> pdb=" O LEU b 918 " (cutoff:3.500A) removed outlier: 4.506A pdb=" N ILE b 923 " --> pdb=" O GLN b 919 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N VAL b 928 " --> pdb=" O THR b 924 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N GLN b 929 " --> pdb=" O CYS b 925 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N THR b 930 " --> pdb=" O GLU b 926 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N LEU b 934 " --> pdb=" O THR b 930 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ALA b 936 " --> pdb=" O VAL b 932 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N GLN b 937 " --> pdb=" O THR b 933 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N ILE b 938 " --> pdb=" O LEU b 934 " (cutoff:3.500A) Processing helix chain 'b' and resid 958 through 978 removed outlier: 3.681A pdb=" N MET b 973 " --> pdb=" O VAL b 969 " (cutoff:3.500A) Processing helix chain 'b' and resid 984 through 989 removed outlier: 3.748A pdb=" N SER b 989 " --> pdb=" O PRO b 986 " (cutoff:3.500A) Processing helix chain 'b' and resid 1018 through 1032 removed outlier: 3.808A pdb=" N ASP b1022 " --> pdb=" O SER b1018 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N GLU b1029 " --> pdb=" O GLN b1025 " (cutoff:3.500A) Processing helix chain 'b' and resid 1062 through 1066 removed outlier: 3.747A pdb=" N LEU b1065 " --> pdb=" O PRO b1062 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N VAL b1066 " --> pdb=" O PRO b1063 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 1062 through 1066' Processing helix chain 'b' and resid 1112 through 1118 Processing helix chain 'b' and resid 1120 through 1132 removed outlier: 3.653A pdb=" N GLN b1124 " --> pdb=" O ARG b1120 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ASP b1127 " --> pdb=" O ASN b1123 " (cutoff:3.500A) removed outlier: 5.526A pdb=" N ALA b1128 " --> pdb=" O GLN b1124 " (cutoff:3.500A) removed outlier: 4.913A pdb=" N TRP b1129 " --> pdb=" O GLN b1125 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N THR b1132 " --> pdb=" O ALA b1128 " (cutoff:3.500A) Processing helix chain 'b' and resid 1159 through 1170 removed outlier: 4.003A pdb=" N ALA b1165 " --> pdb=" O ASN b1161 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N GLU b1169 " --> pdb=" O ALA b1165 " (cutoff:3.500A) Processing helix chain 'b' and resid 1232 through 1237 Processing helix chain 'c' and resid 195 through 200 Processing helix chain 'c' and resid 201 through 204 Processing helix chain 'c' and resid 350 through 352 No H-bonds generated for 'chain 'c' and resid 350 through 352' Processing helix chain 'c' and resid 353 through 368 removed outlier: 3.648A pdb=" N ASN c 357 " --> pdb=" O MET c 353 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N MET c 361 " --> pdb=" O ASN c 357 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N VAL c 366 " --> pdb=" O LEU c 362 " (cutoff:3.500A) Processing helix chain 'c' and resid 398 through 401 Processing helix chain 'c' and resid 402 through 407 Processing helix chain 'c' and resid 422 through 426 removed outlier: 3.729A pdb=" N CYS c 426 " --> pdb=" O VAL c 423 " (cutoff:3.500A) Processing helix chain 'c' and resid 456 through 471 Processing helix chain 'c' and resid 475 through 488 removed outlier: 3.509A pdb=" N ALA c 487 " --> pdb=" O LEU c 483 " (cutoff:3.500A) Processing helix chain 'c' and resid 510 through 524 removed outlier: 4.010A pdb=" N ARG c 514 " --> pdb=" O SER c 510 " (cutoff:3.500A) Processing helix chain 'c' and resid 528 through 545 removed outlier: 3.727A pdb=" N ILE c 532 " --> pdb=" O ASN c 528 " (cutoff:3.500A) Proline residue: c 534 - end of helix Processing helix chain 'c' and resid 553 through 561 removed outlier: 4.205A pdb=" N SER c 557 " --> pdb=" O PRO c 553 " (cutoff:3.500A) Processing helix chain 'c' and resid 572 through 582 removed outlier: 3.560A pdb=" N ILE c 577 " --> pdb=" O PRO c 573 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N LEU c 578 " --> pdb=" O ALA c 574 " (cutoff:3.500A) Processing helix chain 'c' and resid 588 through 597 removed outlier: 3.712A pdb=" N ARG c 592 " --> pdb=" O PHE c 588 " (cutoff:3.500A) Processing helix chain 'c' and resid 598 through 601 removed outlier: 4.262A pdb=" N ASN c 601 " --> pdb=" O TRP c 598 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 598 through 601' Processing helix chain 'c' and resid 610 through 613 Processing helix chain 'c' and resid 622 through 636 Processing helix chain 'c' and resid 637 through 639 No H-bonds generated for 'chain 'c' and resid 637 through 639' Processing helix chain 'c' and resid 644 through 656 removed outlier: 4.195A pdb=" N LEU c 652 " --> pdb=" O ALA c 648 " (cutoff:3.500A) Processing helix chain 'c' and resid 674 through 678 removed outlier: 3.600A pdb=" N PHE c 678 " --> pdb=" O ALA c 675 " (cutoff:3.500A) Processing helix chain 'c' and resid 680 through 684 Processing helix chain 'c' and resid 685 through 690 Processing helix chain 'c' and resid 691 through 694 Processing helix chain 'c' and resid 699 through 713 removed outlier: 3.500A pdb=" N ILE c 709 " --> pdb=" O TRP c 705 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N TRP c 713 " --> pdb=" O ILE c 709 " (cutoff:3.500A) Processing helix chain 'c' and resid 759 through 777 Processing helix chain 'c' and resid 789 through 802 Processing helix chain 'c' and resid 806 through 812 Processing helix chain 'c' and resid 813 through 823 removed outlier: 3.978A pdb=" N VAL c 817 " --> pdb=" O GLN c 813 " (cutoff:3.500A) Processing helix chain 'c' and resid 824 through 826 No H-bonds generated for 'chain 'c' and resid 824 through 826' Processing helix chain 'c' and resid 839 through 842 removed outlier: 3.771A pdb=" N ARG c 842 " --> pdb=" O ASP c 839 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 839 through 842' Processing helix chain 'c' and resid 863 through 868 removed outlier: 3.524A pdb=" N THR c 866 " --> pdb=" O SER c 863 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N ASN c 868 " --> pdb=" O SER c 865 " (cutoff:3.500A) Processing helix chain 'c' and resid 878 through 888 removed outlier: 3.648A pdb=" N ILE c 882 " --> pdb=" O ASP c 878 " (cutoff:3.500A) Processing helix chain 'c' and resid 896 through 910 removed outlier: 4.211A pdb=" N ALA c 902 " --> pdb=" O ASN c 898 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N TYR c 906 " --> pdb=" O ALA c 902 " (cutoff:3.500A) Proline residue: c 907 - end of helix Processing helix chain 'c' and resid 913 through 939 removed outlier: 3.826A pdb=" N GLN c 919 " --> pdb=" O PHE c 915 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N ILE c 923 " --> pdb=" O GLN c 919 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N CYS c 925 " --> pdb=" O ASP c 921 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N LEU c 934 " --> pdb=" O THR c 930 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ALA c 936 " --> pdb=" O VAL c 932 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N GLN c 937 " --> pdb=" O THR c 933 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N ILE c 938 " --> pdb=" O LEU c 934 " (cutoff:3.500A) Processing helix chain 'c' and resid 960 through 978 removed outlier: 3.749A pdb=" N THR c 964 " --> pdb=" O ALA c 960 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N TRP c 968 " --> pdb=" O THR c 964 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N MET c 973 " --> pdb=" O VAL c 969 " (cutoff:3.500A) Processing helix chain 'c' and resid 1018 through 1032 Processing helix chain 'c' and resid 1062 through 1066 removed outlier: 3.891A pdb=" N VAL c1066 " --> pdb=" O PRO c1063 " (cutoff:3.500A) Processing helix chain 'c' and resid 1112 through 1118 removed outlier: 4.061A pdb=" N ASN c1118 " --> pdb=" O LEU c1114 " (cutoff:3.500A) Processing helix chain 'c' and resid 1120 through 1132 removed outlier: 3.668A pdb=" N ASP c1127 " --> pdb=" O ASN c1123 " (cutoff:3.500A) removed outlier: 5.538A pdb=" N ALA c1128 " --> pdb=" O GLN c1124 " (cutoff:3.500A) removed outlier: 5.147A pdb=" N TRP c1129 " --> pdb=" O GLN c1125 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N THR c1132 " --> pdb=" O ALA c1128 " (cutoff:3.500A) Processing helix chain 'c' and resid 1159 through 1170 removed outlier: 3.958A pdb=" N ALA c1165 " --> pdb=" O ASN c1161 " (cutoff:3.500A) Processing helix chain 'c' and resid 1228 through 1231 Processing helix chain 'c' and resid 1232 through 1237 removed outlier: 3.731A pdb=" N THR c1236 " --> pdb=" O TYR c1232 " (cutoff:3.500A) Processing helix chain 'd' and resid 195 through 201 removed outlier: 3.922A pdb=" N HIS d 199 " --> pdb=" O ASP d 195 " (cutoff:3.500A) Processing helix chain 'd' and resid 350 through 352 No H-bonds generated for 'chain 'd' and resid 350 through 352' Processing helix chain 'd' and resid 353 through 368 Processing helix chain 'd' and resid 399 through 407 removed outlier: 3.866A pdb=" N TYR d 403 " --> pdb=" O ALA d 399 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N SER d 404 " --> pdb=" O GLU d 400 " (cutoff:3.500A) removed outlier: 4.658A pdb=" N ILE d 405 " --> pdb=" O LYS d 401 " (cutoff:3.500A) Processing helix chain 'd' and resid 408 through 411 removed outlier: 3.805A pdb=" N MET d 411 " --> pdb=" O PRO d 408 " (cutoff:3.500A) No H-bonds generated for 'chain 'd' and resid 408 through 411' Processing helix chain 'd' and resid 417 through 426 removed outlier: 3.613A pdb=" N ALA d 424 " --> pdb=" O CYS d 420 " (cutoff:3.500A) Processing helix chain 'd' and resid 455 through 471 Processing helix chain 'd' and resid 475 through 486 Processing helix chain 'd' and resid 510 through 524 removed outlier: 4.308A pdb=" N ARG d 514 " --> pdb=" O SER d 510 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N GLN d 515 " --> pdb=" O ASN d 511 " (cutoff:3.500A) Processing helix chain 'd' and resid 529 through 531 No H-bonds generated for 'chain 'd' and resid 529 through 531' Processing helix chain 'd' and resid 532 through 547 removed outlier: 4.212A pdb=" N ASP d 538 " --> pdb=" O PRO d 534 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ILE d 539 " --> pdb=" O VAL d 535 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N GLN d 544 " --> pdb=" O SER d 540 " (cutoff:3.500A) Processing helix chain 'd' and resid 553 through 561 removed outlier: 3.957A pdb=" N SER d 557 " --> pdb=" O PRO d 553 " (cutoff:3.500A) Processing helix chain 'd' and resid 572 through 582 Processing helix chain 'd' and resid 588 through 597 removed outlier: 3.734A pdb=" N ARG d 592 " --> pdb=" O PHE d 588 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ALA d 594 " --> pdb=" O SER d 590 " (cutoff:3.500A) Processing helix chain 'd' and resid 598 through 600 No H-bonds generated for 'chain 'd' and resid 598 through 600' Processing helix chain 'd' and resid 623 through 636 removed outlier: 3.827A pdb=" N TRP d 627 " --> pdb=" O LEU d 623 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ALA d 635 " --> pdb=" O ILE d 631 " (cutoff:3.500A) Processing helix chain 'd' and resid 637 through 639 No H-bonds generated for 'chain 'd' and resid 637 through 639' Processing helix chain 'd' and resid 643 through 656 removed outlier: 4.026A pdb=" N LEU d 652 " --> pdb=" O ALA d 648 " (cutoff:3.500A) Processing helix chain 'd' and resid 680 through 684 removed outlier: 3.701A pdb=" N TRP d 684 " --> pdb=" O PRO d 681 " (cutoff:3.500A) Processing helix chain 'd' and resid 685 through 690 Processing helix chain 'd' and resid 691 through 694 Processing helix chain 'd' and resid 699 through 713 removed outlier: 3.539A pdb=" N TRP d 713 " --> pdb=" O ILE d 709 " (cutoff:3.500A) Processing helix chain 'd' and resid 759 through 777 removed outlier: 3.766A pdb=" N ASP d 777 " --> pdb=" O LYS d 773 " (cutoff:3.500A) Processing helix chain 'd' and resid 789 through 802 removed outlier: 3.729A pdb=" N LEU d 800 " --> pdb=" O THR d 796 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N LEU d 802 " --> pdb=" O GLY d 798 " (cutoff:3.500A) Processing helix chain 'd' and resid 806 through 814 removed outlier: 3.700A pdb=" N GLN d 812 " --> pdb=" O PRO d 808 " (cutoff:3.500A) Processing helix chain 'd' and resid 814 through 823 Processing helix chain 'd' and resid 878 through 888 removed outlier: 3.560A pdb=" N ILE d 882 " --> pdb=" O ASP d 878 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ALA d 885 " --> pdb=" O ALA d 881 " (cutoff:3.500A) Processing helix chain 'd' and resid 896 through 910 removed outlier: 4.104A pdb=" N ALA d 902 " --> pdb=" O ASN d 898 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N TYR d 906 " --> pdb=" O ALA d 902 " (cutoff:3.500A) Proline residue: d 907 - end of helix Processing helix chain 'd' and resid 913 through 939 removed outlier: 3.870A pdb=" N GLN d 919 " --> pdb=" O PHE d 915 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ASP d 921 " --> pdb=" O ASN d 917 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N VAL d 922 " --> pdb=" O LEU d 918 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N ILE d 923 " --> pdb=" O GLN d 919 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N ALA d 936 " --> pdb=" O VAL d 932 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N ILE d 938 " --> pdb=" O LEU d 934 " (cutoff:3.500A) Processing helix chain 'd' and resid 958 through 978 removed outlier: 3.547A pdb=" N THR d 964 " --> pdb=" O ALA d 960 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N SER d 972 " --> pdb=" O TRP d 968 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N THR d 975 " --> pdb=" O THR d 971 " (cutoff:3.500A) Processing helix chain 'd' and resid 984 through 988 Processing helix chain 'd' and resid 1018 through 1034 removed outlier: 3.865A pdb=" N ASP d1022 " --> pdb=" O SER d1018 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N HIS d1033 " --> pdb=" O GLU d1029 " (cutoff:3.500A) Processing helix chain 'd' and resid 1035 through 1038 Processing helix chain 'd' and resid 1112 through 1118 Processing helix chain 'd' and resid 1121 through 1132 removed outlier: 3.563A pdb=" N GLN d1125 " --> pdb=" O TYR d1121 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ASP d1127 " --> pdb=" O ASN d1123 " (cutoff:3.500A) removed outlier: 5.061A pdb=" N ALA d1128 " --> pdb=" O GLN d1124 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N TRP d1129 " --> pdb=" O GLN d1125 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N THR d1132 " --> pdb=" O ALA d1128 " (cutoff:3.500A) Processing helix chain 'd' and resid 1159 through 1168 removed outlier: 3.799A pdb=" N ALA d1165 " --> pdb=" O ASN d1161 " (cutoff:3.500A) Processing helix chain 'd' and resid 1232 through 1237 removed outlier: 3.829A pdb=" N THR d1236 " --> pdb=" O TYR d1232 " (cutoff:3.500A) Processing helix chain 'e' and resid 192 through 200 Processing helix chain 'e' and resid 350 through 352 No H-bonds generated for 'chain 'e' and resid 350 through 352' Processing helix chain 'e' and resid 353 through 368 Processing helix chain 'e' and resid 399 through 401 No H-bonds generated for 'chain 'e' and resid 399 through 401' Processing helix chain 'e' and resid 402 through 407 Processing helix chain 'e' and resid 455 through 471 removed outlier: 3.647A pdb=" N ILE e 461 " --> pdb=" O LEU e 457 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N ARG e 471 " --> pdb=" O ALA e 467 " (cutoff:3.500A) Processing helix chain 'e' and resid 475 through 487 Processing helix chain 'e' and resid 510 through 524 removed outlier: 3.824A pdb=" N SER e 517 " --> pdb=" O GLU e 513 " (cutoff:3.500A) Processing helix chain 'e' and resid 532 through 547 removed outlier: 3.595A pdb=" N SER e 547 " --> pdb=" O LEU e 543 " (cutoff:3.500A) Processing helix chain 'e' and resid 553 through 561 removed outlier: 3.879A pdb=" N SER e 557 " --> pdb=" O PRO e 553 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N THR e 559 " --> pdb=" O ILE e 555 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N SER e 561 " --> pdb=" O SER e 557 " (cutoff:3.500A) Processing helix chain 'e' and resid 572 through 582 removed outlier: 3.665A pdb=" N LEU e 578 " --> pdb=" O ALA e 574 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N GLY e 579 " --> pdb=" O SER e 575 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N LYS e 580 " --> pdb=" O SER e 576 " (cutoff:3.500A) Processing helix chain 'e' and resid 588 through 597 removed outlier: 3.848A pdb=" N ALA e 594 " --> pdb=" O SER e 590 " (cutoff:3.500A) Processing helix chain 'e' and resid 614 through 618 removed outlier: 3.834A pdb=" N GLY e 617 " --> pdb=" O PRO e 614 " (cutoff:3.500A) Processing helix chain 'e' and resid 622 through 636 removed outlier: 3.949A pdb=" N LEU e 626 " --> pdb=" O SER e 622 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N TRP e 627 " --> pdb=" O LEU e 623 " (cutoff:3.500A) Processing helix chain 'e' and resid 637 through 639 No H-bonds generated for 'chain 'e' and resid 637 through 639' Processing helix chain 'e' and resid 643 through 656 removed outlier: 4.071A pdb=" N LEU e 652 " --> pdb=" O ALA e 648 " (cutoff:3.500A) Processing helix chain 'e' and resid 674 through 678 removed outlier: 3.620A pdb=" N PHE e 678 " --> pdb=" O ALA e 675 " (cutoff:3.500A) Processing helix chain 'e' and resid 680 through 684 removed outlier: 3.583A pdb=" N TRP e 684 " --> pdb=" O PRO e 681 " (cutoff:3.500A) Processing helix chain 'e' and resid 685 through 690 Processing helix chain 'e' and resid 691 through 694 Processing helix chain 'e' and resid 701 through 713 Processing helix chain 'e' and resid 759 through 777 removed outlier: 3.566A pdb=" N VAL e 776 " --> pdb=" O MET e 772 " (cutoff:3.500A) Processing helix chain 'e' and resid 789 through 802 Processing helix chain 'e' and resid 806 through 823 removed outlier: 3.727A pdb=" N GLN e 812 " --> pdb=" O PRO e 808 " (cutoff:3.500A) removed outlier: 4.964A pdb=" N ALA e 815 " --> pdb=" O LEU e 811 " (cutoff:3.500A) Proline residue: e 816 - end of helix Processing helix chain 'e' and resid 824 through 826 No H-bonds generated for 'chain 'e' and resid 824 through 826' Processing helix chain 'e' and resid 863 through 867 removed outlier: 3.547A pdb=" N THR e 866 " --> pdb=" O SER e 863 " (cutoff:3.500A) Processing helix chain 'e' and resid 878 through 888 removed outlier: 3.606A pdb=" N ILE e 882 " --> pdb=" O ASP e 878 " (cutoff:3.500A) Processing helix chain 'e' and resid 896 through 911 removed outlier: 4.105A pdb=" N ALA e 902 " --> pdb=" O ASN e 898 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N TYR e 906 " --> pdb=" O ALA e 902 " (cutoff:3.500A) Proline residue: e 907 - end of helix Processing helix chain 'e' and resid 913 through 939 removed outlier: 3.533A pdb=" N ASN e 917 " --> pdb=" O GLU e 913 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N VAL e 922 " --> pdb=" O LEU e 918 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N ILE e 923 " --> pdb=" O GLN e 919 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLN e 929 " --> pdb=" O CYS e 925 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N ALA e 936 " --> pdb=" O VAL e 932 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N GLN e 937 " --> pdb=" O THR e 933 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N ILE e 938 " --> pdb=" O LEU e 934 " (cutoff:3.500A) Processing helix chain 'e' and resid 958 through 978 removed outlier: 3.964A pdb=" N THR e 964 " --> pdb=" O ALA e 960 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N ALA e 976 " --> pdb=" O SER e 972 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N PHE e 977 " --> pdb=" O MET e 973 " (cutoff:3.500A) Processing helix chain 'e' and resid 985 through 989 removed outlier: 3.899A pdb=" N SER e 989 " --> pdb=" O PRO e 986 " (cutoff:3.500A) Processing helix chain 'e' and resid 1019 through 1032 Processing helix chain 'e' and resid 1035 through 1039 removed outlier: 3.742A pdb=" N PHE e1038 " --> pdb=" O TYR e1035 " (cutoff:3.500A) Processing helix chain 'e' and resid 1112 through 1118 removed outlier: 3.552A pdb=" N GLN e1116 " --> pdb=" O LEU e1112 " (cutoff:3.500A) Processing helix chain 'e' and resid 1118 through 1132 removed outlier: 3.993A pdb=" N ASN e1123 " --> pdb=" O THR e1119 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N GLN e1124 " --> pdb=" O ARG e1120 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N GLN e1125 " --> pdb=" O TYR e1121 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N ASP e1127 " --> pdb=" O ASN e1123 " (cutoff:3.500A) removed outlier: 5.468A pdb=" N ALA e1128 " --> pdb=" O GLN e1124 " (cutoff:3.500A) removed outlier: 4.887A pdb=" N TRP e1129 " --> pdb=" O GLN e1125 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N THR e1132 " --> pdb=" O ALA e1128 " (cutoff:3.500A) Processing helix chain 'e' and resid 1159 through 1170 removed outlier: 3.849A pdb=" N ALA e1165 " --> pdb=" O ASN e1161 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N GLU e1169 " --> pdb=" O ALA e1165 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ILE e1170 " --> pdb=" O TRP e1166 " (cutoff:3.500A) Processing helix chain 'e' and resid 1232 through 1237 removed outlier: 3.554A pdb=" N THR e1236 " --> pdb=" O TYR e1232 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 258 through 259 Processing sheet with id=AA2, first strand: chain 'A' and resid 266 through 272 removed outlier: 6.956A pdb=" N VAL A 301 " --> pdb=" O ILE A 271 " (cutoff:3.500A) removed outlier: 7.043A pdb=" N SER A 302 " --> pdb=" O PHE A1210 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 378 through 380 Processing sheet with id=AA4, first strand: chain 'A' and resid 432 through 435 removed outlier: 4.025A pdb=" N GLY A 432 " --> pdb=" O PHE A 451 " (cutoff:3.500A) removed outlier: 6.598A pdb=" N ASP A 449 " --> pdb=" O PHE A 434 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N GLU A 452 " --> pdb=" O ASN A1255 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N ASN A1255 " --> pdb=" O GLU A 452 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 550 through 551 removed outlier: 3.533A pdb=" N GLN A 550 " --> pdb=" O LYS A 890 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 604 through 608 Processing sheet with id=AA7, first strand: chain 'A' and resid 869 through 870 removed outlier: 3.636A pdb=" N MET A 846 " --> pdb=" O GLN A1002 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N ALA A 998 " --> pdb=" O THR A 850 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 1075 through 1076 removed outlier: 9.058A pdb=" N VAL A1178 " --> pdb=" O ALA A1143 " (cutoff:3.500A) removed outlier: 8.141A pdb=" N PHE A1180 " --> pdb=" O PRO A1145 " (cutoff:3.500A) removed outlier: 6.932A pdb=" N MET A1147 " --> pdb=" O PHE A1180 " (cutoff:3.500A) removed outlier: 7.618A pdb=" N VAL A1182 " --> pdb=" O MET A1147 " (cutoff:3.500A) removed outlier: 6.178A pdb=" N HIS A1149 " --> pdb=" O VAL A1182 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 1075 through 1076 removed outlier: 7.931A pdb=" N LEU A1135 " --> pdb=" O ARG A1049 " (cutoff:3.500A) removed outlier: 5.129A pdb=" N ARG A1049 " --> pdb=" O LEU A1135 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE A1045 " --> pdb=" O ILE A1139 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N MET A1141 " --> pdb=" O GLY A1043 " (cutoff:3.500A) removed outlier: 6.828A pdb=" N GLY A1043 " --> pdb=" O MET A1141 " (cutoff:3.500A) removed outlier: 4.513A pdb=" N ALA A1143 " --> pdb=" O ALA A1041 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N ALA A1041 " --> pdb=" O ALA A1143 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N TYR A1198 " --> pdb=" O GLY A1048 " (cutoff:3.500A) removed outlier: 6.855A pdb=" N VAL A1050 " --> pdb=" O VAL A1196 " (cutoff:3.500A) removed outlier: 4.489A pdb=" N VAL A1196 " --> pdb=" O VAL A1050 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 1083 through 1084 Processing sheet with id=AB2, first strand: chain 'B' and resid 182 through 183 removed outlier: 4.177A pdb=" N ALA B 188 " --> pdb=" O CYS B 183 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'B' and resid 258 through 259 Processing sheet with id=AB4, first strand: chain 'B' and resid 266 through 272 removed outlier: 6.789A pdb=" N VAL B 301 " --> pdb=" O ILE B 271 " (cutoff:3.500A) removed outlier: 7.041A pdb=" N SER B 302 " --> pdb=" O PHE B1210 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'B' and resid 348 through 349 Processing sheet with id=AB6, first strand: chain 'B' and resid 432 through 436 removed outlier: 6.492A pdb=" N ASP B 449 " --> pdb=" O PHE B 434 " (cutoff:3.500A) removed outlier: 4.363A pdb=" N ARG B 436 " --> pdb=" O TRP B 447 " (cutoff:3.500A) removed outlier: 6.678A pdb=" N TRP B 447 " --> pdb=" O ARG B 436 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'B' and resid 493 through 494 removed outlier: 3.524A pdb=" N MET B1272 " --> pdb=" O THR B 494 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'B' and resid 604 through 608 Processing sheet with id=AB9, first strand: chain 'B' and resid 717 through 718 Processing sheet with id=AC1, first strand: chain 'B' and resid 869 through 870 removed outlier: 3.888A pdb=" N MET B 846 " --> pdb=" O GLN B1002 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLN B1002 " --> pdb=" O MET B 846 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N ALA B 998 " --> pdb=" O THR B 850 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N GLN B 852 " --> pdb=" O GLN B 996 " (cutoff:3.500A) removed outlier: 5.469A pdb=" N GLN B 996 " --> pdb=" O GLN B 852 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'B' and resid 1075 through 1076 Processing sheet with id=AC3, first strand: chain 'B' and resid 1075 through 1076 removed outlier: 5.430A pdb=" N GLU B1140 " --> pdb=" O ILE B1045 " (cutoff:3.500A) removed outlier: 7.440A pdb=" N ILE B1045 " --> pdb=" O GLU B1140 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N TYR B1144 " --> pdb=" O ALA B1041 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'B' and resid 1050 through 1052 removed outlier: 3.515A pdb=" N ALA B1195 " --> pdb=" O SER B1052 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'B' and resid 1083 through 1084 Processing sheet with id=AC6, first strand: chain 'C' and resid 258 through 259 Processing sheet with id=AC7, first strand: chain 'C' and resid 266 through 270 Processing sheet with id=AC8, first strand: chain 'C' and resid 378 through 380 Processing sheet with id=AC9, first strand: chain 'C' and resid 433 through 436 removed outlier: 6.723A pdb=" N ASP C 449 " --> pdb=" O PHE C 434 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N ARG C 436 " --> pdb=" O TRP C 447 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N TRP C 447 " --> pdb=" O ARG C 436 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'C' and resid 604 through 606 removed outlier: 6.111A pdb=" N THR C 605 " --> pdb=" O LEU C 875 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD1 Processing sheet with id=AD2, first strand: chain 'C' and resid 717 through 718 removed outlier: 3.520A pdb=" N SER C 717 " --> pdb=" O LEU C 741 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'C' and resid 868 through 870 removed outlier: 3.505A pdb=" N VAL C 849 " --> pdb=" O THR C 869 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N MET C 846 " --> pdb=" O GLN C1002 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N GLN C1002 " --> pdb=" O MET C 846 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'C' and resid 1075 through 1076 removed outlier: 7.692A pdb=" N LEU C1135 " --> pdb=" O ARG C1049 " (cutoff:3.500A) removed outlier: 5.099A pdb=" N ARG C1049 " --> pdb=" O LEU C1135 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ILE C1045 " --> pdb=" O ILE C1139 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N TYR C1198 " --> pdb=" O GLY C1048 " (cutoff:3.500A) removed outlier: 6.504A pdb=" N VAL C1050 " --> pdb=" O VAL C1196 " (cutoff:3.500A) removed outlier: 4.476A pdb=" N VAL C1196 " --> pdb=" O VAL C1050 " (cutoff:3.500A) removed outlier: 6.262A pdb=" N ALA C1157 " --> pdb=" O VAL C1196 " (cutoff:3.500A) removed outlier: 8.002A pdb=" N TYR C1198 " --> pdb=" O ALA C1157 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'C' and resid 1083 through 1084 Processing sheet with id=AD6, first strand: chain 'C' and resid 1146 through 1151 removed outlier: 6.603A pdb=" N MET C1147 " --> pdb=" O PHE C1180 " (cutoff:3.500A) removed outlier: 7.399A pdb=" N VAL C1182 " --> pdb=" O MET C1147 " (cutoff:3.500A) removed outlier: 5.814A pdb=" N HIS C1149 " --> pdb=" O VAL C1182 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD6 Processing sheet with id=AD7, first strand: chain 'D' and resid 258 through 259 Processing sheet with id=AD8, first strand: chain 'D' and resid 266 through 272 removed outlier: 6.926A pdb=" N VAL D 301 " --> pdb=" O ILE D 271 " (cutoff:3.500A) removed outlier: 6.895A pdb=" N SER D 302 " --> pdb=" O PHE D1210 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'D' and resid 378 through 380 Processing sheet with id=AE1, first strand: chain 'D' and resid 432 through 435 removed outlier: 5.591A pdb=" N ARG D 433 " --> pdb=" O PHE D 451 " (cutoff:3.500A) removed outlier: 6.457A pdb=" N PHE D 451 " --> pdb=" O ARG D 433 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N ASP D 435 " --> pdb=" O ASP D 449 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'D' and resid 493 through 494 Processing sheet with id=AE3, first strand: chain 'D' and resid 550 through 551 Processing sheet with id=AE4, first strand: chain 'D' and resid 604 through 608 removed outlier: 6.034A pdb=" N THR D 605 " --> pdb=" O LEU D 875 " (cutoff:3.500A) removed outlier: 7.149A pdb=" N LEU D 877 " --> pdb=" O THR D 605 " (cutoff:3.500A) removed outlier: 6.899A pdb=" N VAL D 607 " --> pdb=" O LEU D 877 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE4 Processing sheet with id=AE5, first strand: chain 'D' and resid 717 through 719 removed outlier: 3.521A pdb=" N LEU D 741 " --> pdb=" O SER D 717 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'D' and resid 870 through 871 removed outlier: 4.683A pdb=" N VAL D 847 " --> pdb=" O VAL D 871 " (cutoff:3.500A) removed outlier: 5.368A pdb=" N MET D 846 " --> pdb=" O GLN D1002 " (cutoff:3.500A) removed outlier: 4.253A pdb=" N ALA D 998 " --> pdb=" O THR D 850 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'D' and resid 1074 through 1076 removed outlier: 6.022A pdb=" N GLY D1106 " --> pdb=" O ARG D1136 " (cutoff:3.500A) removed outlier: 7.520A pdb=" N ARG D1138 " --> pdb=" O GLY D1106 " (cutoff:3.500A) removed outlier: 6.510A pdb=" N TRP D1108 " --> pdb=" O ARG D1138 " (cutoff:3.500A) removed outlier: 7.547A pdb=" N GLU D1140 " --> pdb=" O TRP D1108 " (cutoff:3.500A) removed outlier: 7.143A pdb=" N PHE D1110 " --> pdb=" O GLU D1140 " (cutoff:3.500A) removed outlier: 8.636A pdb=" N GLY D1142 " --> pdb=" O PHE D1110 " (cutoff:3.500A) removed outlier: 8.123A pdb=" N LEU D1135 " --> pdb=" O ARG D1049 " (cutoff:3.500A) removed outlier: 4.891A pdb=" N ARG D1049 " --> pdb=" O LEU D1135 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ILE D1045 " --> pdb=" O ILE D1139 " (cutoff:3.500A) removed outlier: 4.115A pdb=" N MET D1141 " --> pdb=" O GLY D1043 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N GLY D1043 " --> pdb=" O MET D1141 " (cutoff:3.500A) removed outlier: 4.697A pdb=" N ALA D1143 " --> pdb=" O ALA D1041 " (cutoff:3.500A) removed outlier: 6.559A pdb=" N ALA D1041 " --> pdb=" O ALA D1143 " (cutoff:3.500A) removed outlier: 7.257A pdb=" N GLY D1048 " --> pdb=" O ILE D1199 " (cutoff:3.500A) removed outlier: 4.927A pdb=" N ILE D1199 " --> pdb=" O GLY D1048 " (cutoff:3.500A) removed outlier: 6.648A pdb=" N ALA D1157 " --> pdb=" O VAL D1196 " (cutoff:3.500A) removed outlier: 8.639A pdb=" N TYR D1198 " --> pdb=" O ALA D1157 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'D' and resid 1074 through 1076 removed outlier: 6.022A pdb=" N GLY D1106 " --> pdb=" O ARG D1136 " (cutoff:3.500A) removed outlier: 7.520A pdb=" N ARG D1138 " --> pdb=" O GLY D1106 " (cutoff:3.500A) removed outlier: 6.510A pdb=" N TRP D1108 " --> pdb=" O ARG D1138 " (cutoff:3.500A) removed outlier: 7.547A pdb=" N GLU D1140 " --> pdb=" O TRP D1108 " (cutoff:3.500A) removed outlier: 7.143A pdb=" N PHE D1110 " --> pdb=" O GLU D1140 " (cutoff:3.500A) removed outlier: 8.636A pdb=" N GLY D1142 " --> pdb=" O PHE D1110 " (cutoff:3.500A) removed outlier: 9.274A pdb=" N VAL D1178 " --> pdb=" O ALA D1143 " (cutoff:3.500A) removed outlier: 7.820A pdb=" N PHE D1180 " --> pdb=" O PRO D1145 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N MET D1147 " --> pdb=" O PHE D1180 " (cutoff:3.500A) removed outlier: 7.629A pdb=" N VAL D1182 " --> pdb=" O MET D1147 " (cutoff:3.500A) removed outlier: 6.211A pdb=" N HIS D1149 " --> pdb=" O VAL D1182 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'D' and resid 1083 through 1084 Processing sheet with id=AF1, first strand: chain 'E' and resid 258 through 259 Processing sheet with id=AF2, first strand: chain 'E' and resid 266 through 273 removed outlier: 6.673A pdb=" N PHE E 266 " --> pdb=" O VAL E 306 " (cutoff:3.500A) removed outlier: 6.769A pdb=" N VAL E 306 " --> pdb=" O PHE E 266 " (cutoff:3.500A) removed outlier: 6.892A pdb=" N ILE E 268 " --> pdb=" O ILE E 304 " (cutoff:3.500A) removed outlier: 6.845A pdb=" N ILE E 304 " --> pdb=" O ILE E 268 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N SER E 302 " --> pdb=" O PRO E 270 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N VAL E 272 " --> pdb=" O ALA E 300 " (cutoff:3.500A) removed outlier: 7.173A pdb=" N ALA E 300 " --> pdb=" O THR E1212 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N THR E1212 " --> pdb=" O ALA E 300 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N SER E 302 " --> pdb=" O PHE E1210 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'E' and resid 378 through 380 Processing sheet with id=AF4, first strand: chain 'E' and resid 432 through 436 removed outlier: 6.749A pdb=" N ASP E 449 " --> pdb=" O PHE E 434 " (cutoff:3.500A) removed outlier: 4.818A pdb=" N ARG E 436 " --> pdb=" O TRP E 447 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N TRP E 447 " --> pdb=" O ARG E 436 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N GLU E 452 " --> pdb=" O ASN E1255 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ASN E1255 " --> pdb=" O GLU E 452 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'E' and resid 604 through 608 Processing sheet with id=AF6, first strand: chain 'E' and resid 717 through 718 Processing sheet with id=AF7, first strand: chain 'E' and resid 869 through 870 removed outlier: 5.038A pdb=" N MET E 846 " --> pdb=" O GLN E1002 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N GLN E1002 " --> pdb=" O MET E 846 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N ALA E 998 " --> pdb=" O THR E 850 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'E' and resid 1075 through 1076 removed outlier: 7.764A pdb=" N LEU E1135 " --> pdb=" O ARG E1049 " (cutoff:3.500A) removed outlier: 5.049A pdb=" N ARG E1049 " --> pdb=" O LEU E1135 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N ILE E1045 " --> pdb=" O ILE E1139 " (cutoff:3.500A) removed outlier: 4.381A pdb=" N MET E1141 " --> pdb=" O GLY E1043 " (cutoff:3.500A) removed outlier: 7.074A pdb=" N GLY E1043 " --> pdb=" O MET E1141 " (cutoff:3.500A) removed outlier: 4.554A pdb=" N ALA E1143 " --> pdb=" O ALA E1041 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N ALA E1041 " --> pdb=" O ALA E1143 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N TYR E1198 " --> pdb=" O GLY E1048 " (cutoff:3.500A) removed outlier: 6.875A pdb=" N VAL E1050 " --> pdb=" O VAL E1196 " (cutoff:3.500A) removed outlier: 4.689A pdb=" N VAL E1196 " --> pdb=" O VAL E1050 " (cutoff:3.500A) removed outlier: 6.173A pdb=" N ALA E1157 " --> pdb=" O VAL E1196 " (cutoff:3.500A) removed outlier: 7.964A pdb=" N TYR E1198 " --> pdb=" O ALA E1157 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'E' and resid 1083 through 1084 Processing sheet with id=AG1, first strand: chain 'E' and resid 1149 through 1151 Processing sheet with id=AG2, first strand: chain 'H' and resid 44 through 47 removed outlier: 3.630A pdb=" N ALA H 56 " --> pdb=" O LEU H 46 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'H' and resid 157 through 159 Processing sheet with id=AG4, first strand: chain 'H' and resid 240 through 241 Processing sheet with id=AG5, first strand: chain 'H' and resid 351 through 353 Processing sheet with id=AG6, first strand: chain 'H' and resid 705 through 712 removed outlier: 3.520A pdb=" N GLY H 705 " --> pdb=" O ARG H 758 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ILE H 754 " --> pdb=" O ILE H 709 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N LYS H 739 " --> pdb=" O TRP H 396 " (cutoff:3.500A) removed outlier: 7.427A pdb=" N GLN H 395 " --> pdb=" O ILE L 559 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'H' and resid 400 through 406 removed outlier: 3.976A pdb=" N LEU H 774 " --> pdb=" O THR H 401 " (cutoff:3.500A) removed outlier: 7.237A pdb=" N ASP H 403 " --> pdb=" O LEU H 772 " (cutoff:3.500A) removed outlier: 7.058A pdb=" N LEU H 772 " --> pdb=" O ASP H 403 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'H' and resid 435 through 440 Processing sheet with id=AG9, first strand: chain 'H' and resid 558 through 559 removed outlier: 3.790A pdb=" N LYS I 739 " --> pdb=" O TRP I 396 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ILE I 754 " --> pdb=" O ILE I 709 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N GLY I 705 " --> pdb=" O ARG I 758 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'H' and resid 867 through 869 removed outlier: 5.937A pdb=" N CYS H 848 " --> pdb=" O LEU H 868 " (cutoff:3.500A) removed outlier: 6.709A pdb=" N ASP H 827 " --> pdb=" O VAL H 849 " (cutoff:3.500A) removed outlier: 5.517A pdb=" N VAL H 886 " --> pdb=" O LEU H 923 " (cutoff:3.500A) removed outlier: 7.490A pdb=" N GLN H 925 " --> pdb=" O VAL H 886 " (cutoff:3.500A) removed outlier: 6.797A pdb=" N CYS H 888 " --> pdb=" O GLN H 925 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ASP H1022 " --> pdb=" O SER H 978 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'I' and resid 44 through 47 removed outlier: 3.631A pdb=" N ALA I 56 " --> pdb=" O LEU I 46 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'I' and resid 157 through 159 Processing sheet with id=AH4, first strand: chain 'I' and resid 240 through 241 Processing sheet with id=AH5, first strand: chain 'I' and resid 351 through 353 Processing sheet with id=AH6, first strand: chain 'I' and resid 400 through 406 removed outlier: 3.976A pdb=" N LEU I 774 " --> pdb=" O THR I 401 " (cutoff:3.500A) removed outlier: 7.237A pdb=" N ASP I 403 " --> pdb=" O LEU I 772 " (cutoff:3.500A) removed outlier: 7.058A pdb=" N LEU I 772 " --> pdb=" O ASP I 403 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'I' and resid 435 through 440 Processing sheet with id=AH8, first strand: chain 'I' and resid 558 through 559 removed outlier: 3.791A pdb=" N LYS J 739 " --> pdb=" O TRP J 396 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ILE J 754 " --> pdb=" O ILE J 709 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N GLY J 705 " --> pdb=" O ARG J 758 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'I' and resid 867 through 869 removed outlier: 5.937A pdb=" N CYS I 848 " --> pdb=" O LEU I 868 " (cutoff:3.500A) removed outlier: 6.710A pdb=" N ASP I 827 " --> pdb=" O VAL I 849 " (cutoff:3.500A) removed outlier: 5.516A pdb=" N VAL I 886 " --> pdb=" O LEU I 923 " (cutoff:3.500A) removed outlier: 7.489A pdb=" N GLN I 925 " --> pdb=" O VAL I 886 " (cutoff:3.500A) removed outlier: 6.796A pdb=" N CYS I 888 " --> pdb=" O GLN I 925 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ASP I1022 " --> pdb=" O SER I 978 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'J' and resid 44 through 47 removed outlier: 3.632A pdb=" N ALA J 56 " --> pdb=" O LEU J 46 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'J' and resid 157 through 159 Processing sheet with id=AI3, first strand: chain 'J' and resid 240 through 241 Processing sheet with id=AI4, first strand: chain 'J' and resid 351 through 353 Processing sheet with id=AI5, first strand: chain 'J' and resid 400 through 406 removed outlier: 3.977A pdb=" N LEU J 774 " --> pdb=" O THR J 401 " (cutoff:3.500A) removed outlier: 7.238A pdb=" N ASP J 403 " --> pdb=" O LEU J 772 " (cutoff:3.500A) removed outlier: 7.058A pdb=" N LEU J 772 " --> pdb=" O ASP J 403 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'J' and resid 435 through 440 Processing sheet with id=AI7, first strand: chain 'J' and resid 558 through 559 removed outlier: 3.792A pdb=" N LYS K 739 " --> pdb=" O TRP K 396 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ILE K 754 " --> pdb=" O ILE K 709 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N GLY K 705 " --> pdb=" O ARG K 758 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'J' and resid 867 through 869 removed outlier: 5.937A pdb=" N CYS J 848 " --> pdb=" O LEU J 868 " (cutoff:3.500A) removed outlier: 6.710A pdb=" N ASP J 827 " --> pdb=" O VAL J 849 " (cutoff:3.500A) removed outlier: 5.516A pdb=" N VAL J 886 " --> pdb=" O LEU J 923 " (cutoff:3.500A) removed outlier: 7.490A pdb=" N GLN J 925 " --> pdb=" O VAL J 886 " (cutoff:3.500A) removed outlier: 6.796A pdb=" N CYS J 888 " --> pdb=" O GLN J 925 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ASP J1022 " --> pdb=" O SER J 978 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'K' and resid 44 through 47 removed outlier: 3.630A pdb=" N ALA K 56 " --> pdb=" O LEU K 46 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'K' and resid 157 through 159 Processing sheet with id=AJ2, first strand: chain 'K' and resid 240 through 241 Processing sheet with id=AJ3, first strand: chain 'K' and resid 351 through 353 Processing sheet with id=AJ4, first strand: chain 'K' and resid 400 through 406 removed outlier: 3.975A pdb=" N LEU K 774 " --> pdb=" O THR K 401 " (cutoff:3.500A) removed outlier: 7.237A pdb=" N ASP K 403 " --> pdb=" O LEU K 772 " (cutoff:3.500A) removed outlier: 7.057A pdb=" N LEU K 772 " --> pdb=" O ASP K 403 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'K' and resid 435 through 440 Processing sheet with id=AJ6, first strand: chain 'K' and resid 558 through 559 removed outlier: 3.790A pdb=" N LYS L 739 " --> pdb=" O TRP L 396 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ILE L 754 " --> pdb=" O ILE L 709 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N GLY L 705 " --> pdb=" O ARG L 758 " (cutoff:3.500A) Processing sheet with id=AJ7, first strand: chain 'K' and resid 867 through 869 removed outlier: 5.938A pdb=" N CYS K 848 " --> pdb=" O LEU K 868 " (cutoff:3.500A) removed outlier: 6.709A pdb=" N ASP K 827 " --> pdb=" O VAL K 849 " (cutoff:3.500A) removed outlier: 5.516A pdb=" N VAL K 886 " --> pdb=" O LEU K 923 " (cutoff:3.500A) removed outlier: 7.490A pdb=" N GLN K 925 " --> pdb=" O VAL K 886 " (cutoff:3.500A) removed outlier: 6.796A pdb=" N CYS K 888 " --> pdb=" O GLN K 925 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ASP K1022 " --> pdb=" O SER K 978 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'L' and resid 44 through 47 removed outlier: 3.632A pdb=" N ALA L 56 " --> pdb=" O LEU L 46 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 'L' and resid 157 through 159 Processing sheet with id=AK1, first strand: chain 'L' and resid 240 through 241 Processing sheet with id=AK2, first strand: chain 'L' and resid 351 through 353 Processing sheet with id=AK3, first strand: chain 'L' and resid 400 through 406 removed outlier: 3.976A pdb=" N LEU L 774 " --> pdb=" O THR L 401 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N ASP L 403 " --> pdb=" O LEU L 772 " (cutoff:3.500A) removed outlier: 7.058A pdb=" N LEU L 772 " --> pdb=" O ASP L 403 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'L' and resid 435 through 440 Processing sheet with id=AK5, first strand: chain 'L' and resid 867 through 869 removed outlier: 5.938A pdb=" N CYS L 848 " --> pdb=" O LEU L 868 " (cutoff:3.500A) removed outlier: 6.710A pdb=" N ASP L 827 " --> pdb=" O VAL L 849 " (cutoff:3.500A) removed outlier: 5.516A pdb=" N VAL L 886 " --> pdb=" O LEU L 923 " (cutoff:3.500A) removed outlier: 7.490A pdb=" N GLN L 925 " --> pdb=" O VAL L 886 " (cutoff:3.500A) removed outlier: 6.797A pdb=" N CYS L 888 " --> pdb=" O GLN L 925 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ASP L1022 " --> pdb=" O SER L 978 " (cutoff:3.500A) Processing sheet with id=AK6, first strand: chain 'R' and resid 73 through 75 Processing sheet with id=AK7, first strand: chain 'R' and resid 103 through 105 removed outlier: 6.141A pdb=" N LEU R 115 " --> pdb=" O VAL R 214 " (cutoff:3.500A) removed outlier: 9.891A pdb=" N VAL R 214 " --> pdb=" O LEU R 115 " (cutoff:3.500A) Processing sheet with id=AK8, first strand: chain 'R' and resid 308 through 315 removed outlier: 5.607A pdb=" N TYR R 310 " --> pdb=" O GLU R 298 " (cutoff:3.500A) removed outlier: 7.363A pdb=" N GLU R 298 " --> pdb=" O TYR R 310 " (cutoff:3.500A) removed outlier: 4.632A pdb=" N GLY R 312 " --> pdb=" O ASN R 296 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLY R 291 " --> pdb=" O HIS R 357 " (cutoff:3.500A) Processing sheet with id=AK9, first strand: chain 'R' and resid 407 through 408 Processing sheet with id=AL1, first strand: chain 'R' and resid 513 through 514 removed outlier: 3.615A pdb=" N PHE R 673 " --> pdb=" O VAL R 663 " (cutoff:3.500A) Processing sheet with id=AL2, first strand: chain 'R' and resid 580 through 584 Processing sheet with id=AL3, first strand: chain 'R' and resid 586 through 587 removed outlier: 4.729A pdb=" N LYS R 770 " --> pdb=" O SER R 587 " (cutoff:3.500A) Processing sheet with id=AL4, first strand: chain 'R' and resid 625 through 626 Processing sheet with id=AL5, first strand: chain 'R' and resid 779 through 780 Processing sheet with id=AL6, first strand: chain 'R' and resid 851 through 852 Processing sheet with id=AL7, first strand: chain 'R' and resid 920 through 925 removed outlier: 8.021A pdb=" N LYS R 923 " --> pdb=" O ALA R 931 " (cutoff:3.500A) removed outlier: 4.892A pdb=" N ALA R 931 " --> pdb=" O LYS R 923 " (cutoff:3.500A) Processing sheet with id=AL8, first strand: chain 'R' and resid 1059 through 1066 removed outlier: 5.982A pdb=" N ARG R1062 " --> pdb=" O LEU R1242 " (cutoff:3.500A) removed outlier: 5.918A pdb=" N LEU R1242 " --> pdb=" O ARG R1062 " (cutoff:3.500A) removed outlier: 7.219A pdb=" N CYS R1064 " --> pdb=" O ILE R1240 " (cutoff:3.500A) removed outlier: 8.327A pdb=" N ILE R1240 " --> pdb=" O CYS R1064 " (cutoff:3.500A) removed outlier: 6.764A pdb=" N ALA R1066 " --> pdb=" O VAL R1238 " (cutoff:3.500A) removed outlier: 7.285A pdb=" N VAL R1238 " --> pdb=" O ALA R1066 " (cutoff:3.500A) Processing sheet with id=AL9, first strand: chain 'U' and resid 35 through 37 removed outlier: 6.751A pdb=" N TYR U 3 " --> pdb=" O SER U 216 " (cutoff:3.500A) removed outlier: 7.827A pdb=" N MET U 218 " --> pdb=" O TYR U 3 " (cutoff:3.500A) removed outlier: 7.075A pdb=" N ALA U 5 " --> pdb=" O MET U 218 " (cutoff:3.500A) removed outlier: 5.957A pdb=" N VAL U 217 " --> pdb=" O ILE U 249 " (cutoff:3.500A) Processing sheet with id=AM1, first strand: chain 'U' and resid 74 through 76 removed outlier: 6.738A pdb=" N CYS U 75 " --> pdb=" O THR U 156 " (cutoff:3.500A) No H-bonds generated for sheet with id=AM1 Processing sheet with id=AM2, first strand: chain 'U' and resid 337 through 339 removed outlier: 4.179A pdb=" N ASN U 384 " --> pdb=" O VAL U 305 " (cutoff:3.500A) removed outlier: 5.495A pdb=" N VAL U 300 " --> pdb=" O HIS U 321 " (cutoff:3.500A) removed outlier: 5.839A pdb=" N HIS U 321 " --> pdb=" O VAL U 300 " (cutoff:3.500A) removed outlier: 6.831A pdb=" N PHE U 302 " --> pdb=" O ILE U 319 " (cutoff:3.500A) removed outlier: 4.832A pdb=" N ILE U 319 " --> pdb=" O PHE U 302 " (cutoff:3.500A) removed outlier: 7.334A pdb=" N VAL U 304 " --> pdb=" O LYS U 317 " (cutoff:3.500A) removed outlier: 6.249A pdb=" N LYS U 317 " --> pdb=" O VAL U 304 " (cutoff:3.500A) removed outlier: 8.715A pdb=" N ASP U 306 " --> pdb=" O SER U 315 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N SER U 315 " --> pdb=" O ASP U 306 " (cutoff:3.500A) Processing sheet with id=AM3, first strand: chain 'U' and resid 337 through 339 removed outlier: 4.179A pdb=" N ASN U 384 " --> pdb=" O VAL U 305 " (cutoff:3.500A) Processing sheet with id=AM4, first strand: chain 'U' and resid 405 through 406 removed outlier: 4.407A pdb=" N LEU U 692 " --> pdb=" O ILE U 406 " (cutoff:3.500A) Processing sheet with id=AM5, first strand: chain 'U' and resid 442 through 443 removed outlier: 6.449A pdb=" N ILE U 409 " --> pdb=" O THR U 526 " (cutoff:3.500A) removed outlier: 7.492A pdb=" N ALA U 528 " --> pdb=" O ILE U 409 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N ALA U 411 " --> pdb=" O ALA U 528 " (cutoff:3.500A) Processing sheet with id=AM6, first strand: chain 'U' and resid 615 through 618 removed outlier: 3.673A pdb=" N CYS U 702 " --> pdb=" O ARG U 646 " (cutoff:3.500A) Processing sheet with id=AM7, first strand: chain 'U' and resid 620 through 621 Processing sheet with id=AM8, first strand: chain 'a' and resid 232 through 233 Processing sheet with id=AM9, first strand: chain 'a' and resid 258 through 259 Processing sheet with id=AN1, first strand: chain 'a' and resid 266 through 272 removed outlier: 6.745A pdb=" N VAL a 301 " --> pdb=" O ILE a 271 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N SER a 302 " --> pdb=" O PHE a1210 " (cutoff:3.500A) Processing sheet with id=AN2, first strand: chain 'a' and resid 282 through 283 Processing sheet with id=AN3, first strand: chain 'a' and resid 378 through 379 Processing sheet with id=AN4, first strand: chain 'a' and resid 432 through 436 removed outlier: 3.706A pdb=" N GLY a 432 " --> pdb=" O PHE a 451 " (cutoff:3.500A) removed outlier: 6.775A pdb=" N ASP a 449 " --> pdb=" O PHE a 434 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N GLU a 452 " --> pdb=" O ASN a1255 " (cutoff:3.500A) Processing sheet with id=AN5, first strand: chain 'a' and resid 440 through 441 Processing sheet with id=AN6, first strand: chain 'a' and resid 604 through 608 Processing sheet with id=AN7, first strand: chain 'a' and resid 717 through 720 Processing sheet with id=AN8, first strand: chain 'a' and resid 847 through 850 Processing sheet with id=AN9, first strand: chain 'a' and resid 1075 through 1076 removed outlier: 6.001A pdb=" N GLY a1106 " --> pdb=" O ARG a1136 " (cutoff:3.500A) removed outlier: 7.496A pdb=" N ARG a1138 " --> pdb=" O GLY a1106 " (cutoff:3.500A) removed outlier: 6.493A pdb=" N TRP a1108 " --> pdb=" O ARG a1138 " (cutoff:3.500A) removed outlier: 7.452A pdb=" N GLU a1140 " --> pdb=" O TRP a1108 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N PHE a1110 " --> pdb=" O GLU a1140 " (cutoff:3.500A) removed outlier: 8.382A pdb=" N GLY a1142 " --> pdb=" O PHE a1110 " (cutoff:3.500A) removed outlier: 7.901A pdb=" N LEU a1135 " --> pdb=" O ARG a1049 " (cutoff:3.500A) removed outlier: 5.137A pdb=" N ARG a1049 " --> pdb=" O LEU a1135 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N ILE a1045 " --> pdb=" O ILE a1139 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N MET a1141 " --> pdb=" O GLY a1043 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N GLY a1043 " --> pdb=" O MET a1141 " (cutoff:3.500A) removed outlier: 4.598A pdb=" N ALA a1143 " --> pdb=" O ALA a1041 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N ALA a1041 " --> pdb=" O ALA a1143 " (cutoff:3.500A) removed outlier: 5.645A pdb=" N ILE a1046 " --> pdb=" O SER a1201 " (cutoff:3.500A) removed outlier: 5.836A pdb=" N SER a1201 " --> pdb=" O ILE a1046 " (cutoff:3.500A) removed outlier: 7.195A pdb=" N GLY a1048 " --> pdb=" O ILE a1199 " (cutoff:3.500A) removed outlier: 5.007A pdb=" N ILE a1199 " --> pdb=" O GLY a1048 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ALA a1195 " --> pdb=" O SER a1052 " (cutoff:3.500A) removed outlier: 6.578A pdb=" N ALA a1157 " --> pdb=" O VAL a1196 " (cutoff:3.500A) removed outlier: 8.194A pdb=" N TYR a1198 " --> pdb=" O ALA a1157 " (cutoff:3.500A) Processing sheet with id=AO1, first strand: chain 'a' and resid 1075 through 1076 removed outlier: 6.001A pdb=" N GLY a1106 " --> pdb=" O ARG a1136 " (cutoff:3.500A) removed outlier: 7.496A pdb=" N ARG a1138 " --> pdb=" O GLY a1106 " (cutoff:3.500A) removed outlier: 6.493A pdb=" N TRP a1108 " --> pdb=" O ARG a1138 " (cutoff:3.500A) removed outlier: 7.452A pdb=" N GLU a1140 " --> pdb=" O TRP a1108 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N PHE a1110 " --> pdb=" O GLU a1140 " (cutoff:3.500A) removed outlier: 8.382A pdb=" N GLY a1142 " --> pdb=" O PHE a1110 " (cutoff:3.500A) removed outlier: 8.690A pdb=" N VAL a1178 " --> pdb=" O ALA a1143 " (cutoff:3.500A) removed outlier: 7.836A pdb=" N PHE a1180 " --> pdb=" O PRO a1145 " (cutoff:3.500A) removed outlier: 6.551A pdb=" N MET a1147 " --> pdb=" O PHE a1180 " (cutoff:3.500A) removed outlier: 7.242A pdb=" N VAL a1182 " --> pdb=" O MET a1147 " (cutoff:3.500A) removed outlier: 6.067A pdb=" N HIS a1149 " --> pdb=" O VAL a1182 " (cutoff:3.500A) Processing sheet with id=AO2, first strand: chain 'a' and resid 1083 through 1084 Processing sheet with id=AO3, first strand: chain 'b' and resid 232 through 233 Processing sheet with id=AO4, first strand: chain 'b' and resid 313 through 314 Processing sheet with id=AO5, first strand: chain 'b' and resid 266 through 272 removed outlier: 6.642A pdb=" N VAL b 301 " --> pdb=" O ILE b 271 " (cutoff:3.500A) removed outlier: 5.914A pdb=" N ILE b 304 " --> pdb=" O LEU b1209 " (cutoff:3.500A) removed outlier: 6.097A pdb=" N LEU b1209 " --> pdb=" O ILE b 304 " (cutoff:3.500A) Processing sheet with id=AO6, first strand: chain 'b' and resid 378 through 383 removed outlier: 3.747A pdb=" N ASP b 381 " --> pdb=" O ALA b 389 " (cutoff:3.500A) removed outlier: 4.468A pdb=" N ALA b 389 " --> pdb=" O ASP b 381 " (cutoff:3.500A) removed outlier: 7.539A pdb=" N THR b 383 " --> pdb=" O GLU b 387 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N GLU b 387 " --> pdb=" O THR b 383 " (cutoff:3.500A) Processing sheet with id=AO7, first strand: chain 'b' and resid 432 through 436 removed outlier: 6.339A pdb=" N ASP b 449 " --> pdb=" O PHE b 434 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N GLU b 452 " --> pdb=" O ASN b1255 " (cutoff:3.500A) Processing sheet with id=AO8, first strand: chain 'b' and resid 440 through 441 removed outlier: 4.059A pdb=" N MET b 444 " --> pdb=" O ASN b 441 " (cutoff:3.500A) Processing sheet with id=AO9, first strand: chain 'b' and resid 604 through 608 Processing sheet with id=AP1, first strand: chain 'b' and resid 717 through 719 Processing sheet with id=AP2, first strand: chain 'b' and resid 846 through 850 removed outlier: 4.359A pdb=" N MET b 846 " --> pdb=" O GLN b1002 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ILE b 999 " --> pdb=" O VAL b1011 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N TYR b1001 " --> pdb=" O PHE b1009 " (cutoff:3.500A) Processing sheet with id=AP3, first strand: chain 'b' and resid 1040 through 1041 removed outlier: 7.952A pdb=" N PHE b1180 " --> pdb=" O PRO b1145 " (cutoff:3.500A) removed outlier: 6.979A pdb=" N MET b1147 " --> pdb=" O PHE b1180 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N VAL b1182 " --> pdb=" O MET b1147 " (cutoff:3.500A) removed outlier: 6.285A pdb=" N HIS b1149 " --> pdb=" O VAL b1182 " (cutoff:3.500A) Processing sheet with id=AP4, first strand: chain 'b' and resid 1045 through 1052 removed outlier: 5.077A pdb=" N ILE b1046 " --> pdb=" O SER b1201 " (cutoff:3.500A) removed outlier: 5.802A pdb=" N SER b1201 " --> pdb=" O ILE b1046 " (cutoff:3.500A) removed outlier: 7.418A pdb=" N GLY b1048 " --> pdb=" O ILE b1199 " (cutoff:3.500A) removed outlier: 4.953A pdb=" N ILE b1199 " --> pdb=" O GLY b1048 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N SER b1052 " --> pdb=" O ALA b1195 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N ALA b1195 " --> pdb=" O SER b1052 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N ALA b1157 " --> pdb=" O VAL b1196 " (cutoff:3.500A) removed outlier: 7.984A pdb=" N TYR b1198 " --> pdb=" O ALA b1157 " (cutoff:3.500A) Processing sheet with id=AP5, first strand: chain 'b' and resid 1074 through 1076 removed outlier: 6.170A pdb=" N GLY b1106 " --> pdb=" O ARG b1136 " (cutoff:3.500A) removed outlier: 7.699A pdb=" N ARG b1138 " --> pdb=" O GLY b1106 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N TRP b1108 " --> pdb=" O ARG b1138 " (cutoff:3.500A) removed outlier: 7.598A pdb=" N GLU b1140 " --> pdb=" O TRP b1108 " (cutoff:3.500A) removed outlier: 6.881A pdb=" N PHE b1110 " --> pdb=" O GLU b1140 " (cutoff:3.500A) Processing sheet with id=AP6, first strand: chain 'b' and resid 1083 through 1084 Processing sheet with id=AP7, first strand: chain 'c' and resid 232 through 233 Processing sheet with id=AP8, first strand: chain 'c' and resid 312 through 314 Processing sheet with id=AP9, first strand: chain 'c' and resid 266 through 272 removed outlier: 6.898A pdb=" N VAL c 301 " --> pdb=" O ILE c 271 " (cutoff:3.500A) Processing sheet with id=AQ1, first strand: chain 'c' and resid 282 through 285 Processing sheet with id=AQ2, first strand: chain 'c' and resid 378 through 383 removed outlier: 3.589A pdb=" N ASP c 381 " --> pdb=" O ALA c 389 " (cutoff:3.500A) removed outlier: 4.606A pdb=" N ALA c 389 " --> pdb=" O ASP c 381 " (cutoff:3.500A) removed outlier: 7.606A pdb=" N THR c 383 " --> pdb=" O GLU c 387 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N GLU c 387 " --> pdb=" O THR c 383 " (cutoff:3.500A) Processing sheet with id=AQ3, first strand: chain 'c' and resid 432 through 436 removed outlier: 7.177A pdb=" N ASP c 449 " --> pdb=" O PHE c 434 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N GLU c 452 " --> pdb=" O ASN c1255 " (cutoff:3.500A) removed outlier: 5.898A pdb=" N SER c 454 " --> pdb=" O LEU c1253 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N LEU c1253 " --> pdb=" O SER c 454 " (cutoff:3.500A) Processing sheet with id=AQ4, first strand: chain 'c' and resid 440 through 441 Processing sheet with id=AQ5, first strand: chain 'c' and resid 550 through 551 Processing sheet with id=AQ6, first strand: chain 'c' and resid 604 through 608 Processing sheet with id=AQ7, first strand: chain 'c' and resid 717 through 720 Processing sheet with id=AQ8, first strand: chain 'c' and resid 844 through 850 removed outlier: 3.745A pdb=" N MET c 846 " --> pdb=" O GLN c1002 " (cutoff:3.500A) Processing sheet with id=AQ9, first strand: chain 'c' and resid 1074 through 1076 removed outlier: 7.553A pdb=" N LEU c1135 " --> pdb=" O ARG c1049 " (cutoff:3.500A) removed outlier: 4.706A pdb=" N ARG c1049 " --> pdb=" O LEU c1135 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N ILE c1045 " --> pdb=" O ILE c1139 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N TYR c1198 " --> pdb=" O GLY c1048 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N VAL c1050 " --> pdb=" O VAL c1196 " (cutoff:3.500A) removed outlier: 5.036A pdb=" N VAL c1196 " --> pdb=" O VAL c1050 " (cutoff:3.500A) removed outlier: 6.462A pdb=" N ALA c1157 " --> pdb=" O VAL c1196 " (cutoff:3.500A) removed outlier: 8.166A pdb=" N TYR c1198 " --> pdb=" O ALA c1157 " (cutoff:3.500A) Processing sheet with id=AR1, first strand: chain 'c' and resid 1083 through 1084 Processing sheet with id=AR2, first strand: chain 'c' and resid 1146 through 1151 removed outlier: 3.824A pdb=" N TYR c1151 " --> pdb=" O VAL c1182 " (cutoff:3.500A) Processing sheet with id=AR3, first strand: chain 'd' and resid 246 through 247 removed outlier: 3.597A pdb=" N THR d 221 " --> pdb=" O GLN d 234 " (cutoff:3.500A) Processing sheet with id=AR4, first strand: chain 'd' and resid 258 through 259 Processing sheet with id=AR5, first strand: chain 'd' and resid 266 through 273 removed outlier: 6.870A pdb=" N ALA d 299 " --> pdb=" O PRO d 273 " (cutoff:3.500A) removed outlier: 7.072A pdb=" N ALA d 300 " --> pdb=" O THR d1212 " (cutoff:3.500A) removed outlier: 4.482A pdb=" N THR d1212 " --> pdb=" O ALA d 300 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N SER d 302 " --> pdb=" O PHE d1210 " (cutoff:3.500A) Processing sheet with id=AR6, first strand: chain 'd' and resid 282 through 284 Processing sheet with id=AR7, first strand: chain 'd' and resid 378 through 380 Processing sheet with id=AR8, first strand: chain 'd' and resid 432 through 436 removed outlier: 4.050A pdb=" N GLY d 432 " --> pdb=" O PHE d 451 " (cutoff:3.500A) removed outlier: 7.108A pdb=" N ASP d 449 " --> pdb=" O PHE d 434 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N GLU d 452 " --> pdb=" O ASN d1255 " (cutoff:3.500A) Processing sheet with id=AR9, first strand: chain 'd' and resid 440 through 441 removed outlier: 4.030A pdb=" N MET d 444 " --> pdb=" O ASN d 441 " (cutoff:3.500A) Processing sheet with id=AS1, first strand: chain 'd' and resid 604 through 608 Processing sheet with id=AS2, first strand: chain 'd' and resid 717 through 720 Processing sheet with id=AS3, first strand: chain 'd' and resid 846 through 850 removed outlier: 4.039A pdb=" N MET d 846 " --> pdb=" O GLN d1002 " (cutoff:3.500A) Processing sheet with id=AS4, first strand: chain 'd' and resid 1074 through 1076 removed outlier: 6.180A pdb=" N GLY d1106 " --> pdb=" O ARG d1136 " (cutoff:3.500A) removed outlier: 7.517A pdb=" N ARG d1138 " --> pdb=" O GLY d1106 " (cutoff:3.500A) removed outlier: 6.791A pdb=" N TRP d1108 " --> pdb=" O ARG d1138 " (cutoff:3.500A) removed outlier: 7.524A pdb=" N GLU d1140 " --> pdb=" O TRP d1108 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N PHE d1110 " --> pdb=" O GLU d1140 " (cutoff:3.500A) removed outlier: 8.692A pdb=" N GLY d1142 " --> pdb=" O PHE d1110 " (cutoff:3.500A) removed outlier: 8.021A pdb=" N LEU d1135 " --> pdb=" O ARG d1049 " (cutoff:3.500A) removed outlier: 5.113A pdb=" N ARG d1049 " --> pdb=" O LEU d1135 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ILE d1045 " --> pdb=" O ILE d1139 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N MET d1141 " --> pdb=" O GLY d1043 " (cutoff:3.500A) removed outlier: 6.905A pdb=" N GLY d1043 " --> pdb=" O MET d1141 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N ALA d1143 " --> pdb=" O ALA d1041 " (cutoff:3.500A) removed outlier: 6.589A pdb=" N ALA d1041 " --> pdb=" O ALA d1143 " (cutoff:3.500A) removed outlier: 4.141A pdb=" N TYR d1198 " --> pdb=" O GLY d1048 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N VAL d1050 " --> pdb=" O VAL d1196 " (cutoff:3.500A) removed outlier: 4.545A pdb=" N VAL d1196 " --> pdb=" O VAL d1050 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N ALA d1157 " --> pdb=" O VAL d1196 " (cutoff:3.500A) removed outlier: 8.264A pdb=" N TYR d1198 " --> pdb=" O ALA d1157 " (cutoff:3.500A) Processing sheet with id=AS5, first strand: chain 'd' and resid 1074 through 1076 removed outlier: 6.180A pdb=" N GLY d1106 " --> pdb=" O ARG d1136 " (cutoff:3.500A) removed outlier: 7.517A pdb=" N ARG d1138 " --> pdb=" O GLY d1106 " (cutoff:3.500A) removed outlier: 6.791A pdb=" N TRP d1108 " --> pdb=" O ARG d1138 " (cutoff:3.500A) removed outlier: 7.524A pdb=" N GLU d1140 " --> pdb=" O TRP d1108 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N PHE d1110 " --> pdb=" O GLU d1140 " (cutoff:3.500A) removed outlier: 8.692A pdb=" N GLY d1142 " --> pdb=" O PHE d1110 " (cutoff:3.500A) removed outlier: 8.750A pdb=" N VAL d1178 " --> pdb=" O ALA d1143 " (cutoff:3.500A) removed outlier: 7.810A pdb=" N PHE d1180 " --> pdb=" O PRO d1145 " (cutoff:3.500A) removed outlier: 6.648A pdb=" N MET d1147 " --> pdb=" O PHE d1180 " (cutoff:3.500A) Processing sheet with id=AS6, first strand: chain 'd' and resid 1083 through 1084 Processing sheet with id=AS7, first strand: chain 'e' and resid 246 through 248 removed outlier: 6.490A pdb=" N VAL e 233 " --> pdb=" O GLN e 246 " (cutoff:3.500A) removed outlier: 7.699A pdb=" N LEU e 248 " --> pdb=" O VAL e 233 " (cutoff:3.500A) removed outlier: 7.408A pdb=" N VAL e 235 " --> pdb=" O LEU e 248 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N THR e 221 " --> pdb=" O GLN e 234 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N ALA e1269 " --> pdb=" O GLU e 222 " (cutoff:3.500A) Processing sheet with id=AS8, first strand: chain 'e' and resid 312 through 314 Processing sheet with id=AS9, first strand: chain 'e' and resid 266 through 273 removed outlier: 6.996A pdb=" N PHE e 266 " --> pdb=" O VAL e 306 " (cutoff:3.500A) removed outlier: 7.017A pdb=" N VAL e 306 " --> pdb=" O PHE e 266 " (cutoff:3.500A) removed outlier: 6.944A pdb=" N ILE e 268 " --> pdb=" O ILE e 304 " (cutoff:3.500A) removed outlier: 6.899A pdb=" N ILE e 304 " --> pdb=" O ILE e 268 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N SER e 302 " --> pdb=" O PRO e 270 " (cutoff:3.500A) removed outlier: 6.623A pdb=" N VAL e 272 " --> pdb=" O ALA e 300 " (cutoff:3.500A) removed outlier: 7.167A pdb=" N ALA e 300 " --> pdb=" O THR e1212 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N THR e1212 " --> pdb=" O ALA e 300 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N SER e 302 " --> pdb=" O PHE e1210 " (cutoff:3.500A) Processing sheet with id=AT1, first strand: chain 'e' and resid 282 through 284 Processing sheet with id=AT2, first strand: chain 'e' and resid 378 through 383 removed outlier: 3.810A pdb=" N ALA e 389 " --> pdb=" O ASP e 381 " (cutoff:3.500A) removed outlier: 7.011A pdb=" N THR e 383 " --> pdb=" O GLU e 387 " (cutoff:3.500A) Processing sheet with id=AT3, first strand: chain 'e' and resid 432 through 436 removed outlier: 3.530A pdb=" N GLY e 432 " --> pdb=" O PHE e 451 " (cutoff:3.500A) removed outlier: 6.405A pdb=" N ASP e 449 " --> pdb=" O PHE e 434 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N ARG e 436 " --> pdb=" O TRP e 447 " (cutoff:3.500A) removed outlier: 6.796A pdb=" N TRP e 447 " --> pdb=" O ARG e 436 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N GLU e 452 " --> pdb=" O ASN e1255 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ASN e1255 " --> pdb=" O GLU e 452 " (cutoff:3.500A) Processing sheet with id=AT4, first strand: chain 'e' and resid 440 through 441 Processing sheet with id=AT5, first strand: chain 'e' and resid 604 through 608 Processing sheet with id=AT6, first strand: chain 'e' and resid 717 through 719 Processing sheet with id=AT7, first strand: chain 'e' and resid 846 through 850 removed outlier: 4.379A pdb=" N MET e 846 " --> pdb=" O GLN e1002 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N TYR e1001 " --> pdb=" O PHE e1009 " (cutoff:3.500A) Processing sheet with id=AT8, first strand: chain 'e' and resid 1074 through 1076 removed outlier: 5.587A pdb=" N GLY e1106 " --> pdb=" O ARG e1136 " (cutoff:3.500A) removed outlier: 7.128A pdb=" N ARG e1138 " --> pdb=" O GLY e1106 " (cutoff:3.500A) removed outlier: 6.417A pdb=" N TRP e1108 " --> pdb=" O ARG e1138 " (cutoff:3.500A) removed outlier: 7.616A pdb=" N GLU e1140 " --> pdb=" O TRP e1108 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N PHE e1110 " --> pdb=" O GLU e1140 " (cutoff:3.500A) removed outlier: 8.044A pdb=" N LEU e1135 " --> pdb=" O ARG e1049 " (cutoff:3.500A) removed outlier: 5.206A pdb=" N ARG e1049 " --> pdb=" O LEU e1135 " (cutoff:3.500A) removed outlier: 5.498A pdb=" N ILE e1046 " --> pdb=" O SER e1201 " (cutoff:3.500A) removed outlier: 5.604A pdb=" N SER e1201 " --> pdb=" O ILE e1046 " (cutoff:3.500A) removed outlier: 7.248A pdb=" N GLY e1048 " --> pdb=" O ILE e1199 " (cutoff:3.500A) removed outlier: 5.010A pdb=" N ILE e1199 " --> pdb=" O GLY e1048 " (cutoff:3.500A) removed outlier: 6.576A pdb=" N ALA e1157 " --> pdb=" O VAL e1196 " (cutoff:3.500A) removed outlier: 8.395A pdb=" N TYR e1198 " --> pdb=" O ALA e1157 " (cutoff:3.500A) Processing sheet with id=AT9, first strand: chain 'e' and resid 1083 through 1084 Processing sheet with id=AU1, first strand: chain 'e' and resid 1146 through 1147 Processing sheet with id=AU2, first strand: chain 'e' and resid 1150 through 1151 removed outlier: 3.722A pdb=" N TYR e1151 " --> pdb=" O VAL e1182 " (cutoff:3.500A) No H-bonds generated for sheet with id=AU2 4616 hydrogen bonds defined for protein. 13062 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: 75.45 Time building geometry restraints manager: 44.05 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.31: 23469 1.31 - 1.44: 40212 1.44 - 1.57: 82127 1.57 - 1.70: 8 1.70 - 1.83: 1305 Bond restraints: 147121 Sorted by residual: bond pdb=" C GLU C 985 " pdb=" N PRO C 986 " ideal model delta sigma weight residual 1.334 1.374 -0.041 8.40e-03 1.42e+04 2.36e+01 bond pdb=" C GLU B 985 " pdb=" N PRO B 986 " ideal model delta sigma weight residual 1.335 1.382 -0.047 1.28e-02 6.10e+03 1.37e+01 bond pdb=" C GLU E 985 " pdb=" N PRO E 986 " ideal model delta sigma weight residual 1.335 1.384 -0.049 1.36e-02 5.41e+03 1.30e+01 bond pdb=" CA CYS R1078 " pdb=" CB CYS R1078 " ideal model delta sigma weight residual 1.534 1.468 0.066 2.47e-02 1.64e+03 7.20e+00 bond pdb=" CD GLN d1025 " pdb=" OE1 GLN d1025 " ideal model delta sigma weight residual 1.231 1.182 0.049 1.90e-02 2.77e+03 6.57e+00 ... (remaining 147116 not shown) Histogram of bond angle deviations from ideal: 94.13 - 104.68: 4023 104.68 - 115.23: 90095 115.23 - 125.78: 103544 125.78 - 136.33: 3341 136.33 - 146.88: 1 Bond angle restraints: 201004 Sorted by residual: angle pdb=" N CYS U 215 " pdb=" CA CYS U 215 " pdb=" C CYS U 215 " ideal model delta sigma weight residual 108.99 94.13 14.86 1.57e+00 4.06e-01 8.96e+01 angle pdb=" C THR D 308 " pdb=" N ARG D 309 " pdb=" CA ARG D 309 " ideal model delta sigma weight residual 121.54 135.72 -14.18 1.91e+00 2.74e-01 5.51e+01 angle pdb=" N THR D 856 " pdb=" CA THR D 856 " pdb=" C THR D 856 " ideal model delta sigma weight residual 114.62 106.17 8.45 1.14e+00 7.69e-01 5.49e+01 angle pdb=" N VAL A 416 " pdb=" CA VAL A 416 " pdb=" C VAL A 416 " ideal model delta sigma weight residual 111.88 104.12 7.76 1.06e+00 8.90e-01 5.35e+01 angle pdb=" C LYS D 615 " pdb=" N ASP D 616 " pdb=" CA ASP D 616 " ideal model delta sigma weight residual 121.54 135.33 -13.79 1.91e+00 2.74e-01 5.22e+01 ... (remaining 200999 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.22: 83959 16.22 - 32.43: 3327 32.43 - 48.65: 876 48.65 - 64.86: 60 64.86 - 81.08: 109 Dihedral angle restraints: 88331 sinusoidal: 34804 harmonic: 53527 Sorted by residual: dihedral pdb=" CA GLY C 526 " pdb=" C GLY C 526 " pdb=" N ASN C 527 " pdb=" CA ASN C 527 " ideal model delta harmonic sigma weight residual -180.00 -121.62 -58.38 0 5.00e+00 4.00e-02 1.36e+02 dihedral pdb=" CA GLU U 453 " pdb=" C GLU U 453 " pdb=" N PRO U 454 " pdb=" CA PRO U 454 " ideal model delta harmonic sigma weight residual 180.00 -129.14 -50.86 0 5.00e+00 4.00e-02 1.03e+02 dihedral pdb=" CA GLY B 526 " pdb=" C GLY B 526 " pdb=" N ASN B 527 " pdb=" CA ASN B 527 " ideal model delta harmonic sigma weight residual -180.00 -132.11 -47.89 0 5.00e+00 4.00e-02 9.18e+01 ... (remaining 88328 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.091: 20009 0.091 - 0.181: 2596 0.181 - 0.272: 153 0.272 - 0.362: 18 0.362 - 0.453: 3 Chirality restraints: 22779 Sorted by residual: chirality pdb=" CB ILE c1012 " pdb=" CA ILE c1012 " pdb=" CG1 ILE c1012 " pdb=" CG2 ILE c1012 " both_signs ideal model delta sigma weight residual False 2.64 2.19 0.45 2.00e-01 2.50e+01 5.13e+00 chirality pdb=" CB ILE A 525 " pdb=" CA ILE A 525 " pdb=" CG1 ILE A 525 " pdb=" CG2 ILE A 525 " both_signs ideal model delta sigma weight residual False 2.64 2.23 0.41 2.00e-01 2.50e+01 4.26e+00 chirality pdb=" CG LEU D 771 " pdb=" CB LEU D 771 " pdb=" CD1 LEU D 771 " pdb=" CD2 LEU D 771 " both_signs ideal model delta sigma weight residual False -2.59 -2.22 -0.37 2.00e-01 2.50e+01 3.36e+00 ... (remaining 22776 not shown) Planarity restraints: 26002 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C PRO U 378 " -0.060 5.00e-02 4.00e+02 9.01e-02 1.30e+01 pdb=" N PRO U 379 " 0.156 5.00e-02 4.00e+02 pdb=" CA PRO U 379 " -0.046 5.00e-02 4.00e+02 pdb=" CD PRO U 379 " -0.051 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA LYS C 615 " 0.017 2.00e-02 2.50e+03 3.54e-02 1.25e+01 pdb=" C LYS C 615 " -0.061 2.00e-02 2.50e+03 pdb=" O LYS C 615 " 0.024 2.00e-02 2.50e+03 pdb=" N ASP C 616 " 0.020 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ALA C 879 " 0.017 2.00e-02 2.50e+03 3.50e-02 1.22e+01 pdb=" C ALA C 879 " -0.060 2.00e-02 2.50e+03 pdb=" O ALA C 879 " 0.022 2.00e-02 2.50e+03 pdb=" N ARG C 880 " 0.021 2.00e-02 2.50e+03 ... (remaining 25999 not shown) Histogram of nonbonded interaction distances: 2.21 - 2.75: 17744 2.75 - 3.29: 136792 3.29 - 3.82: 233939 3.82 - 4.36: 269252 4.36 - 4.90: 469122 Nonbonded interactions: 1126849 Sorted by model distance: nonbonded pdb=" OG SER e 454 " pdb=" OD1 ASN e1255 " model vdw 2.212 2.440 nonbonded pdb=" OH TYR D 600 " pdb=" O PHE D 828 " model vdw 2.222 2.440 nonbonded pdb=" OG SER E 454 " pdb=" OD1 ASN E1255 " model vdw 2.237 2.440 nonbonded pdb=" OG SER B 695 " pdb=" OD1 ASP B 698 " model vdw 2.244 2.440 nonbonded pdb=" OE2 GLU c 660 " pdb=" OH TYR c 781 " model vdw 2.248 2.440 ... (remaining 1126844 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 '1' and (resid 40 through 91 or resid 100 through 166)) selection = (chain '2' and (resid 40 through 91 or resid 100 through 166)) selection = (chain '3' and (resid 40 through 91 or resid 100 through 166)) selection = (chain '4' and resid 40 through 166) selection = (chain '5' and (resid 40 through 91 or resid 100 through 166)) } ncs_group { reference = (chain 'A' and (resid 245 through 562 or resid 572 through 581 or resid 590 thro \ ugh 1274 or (resid 1275 and (name N or name CA or name C or name O or name CB or \ name CG or name CD )))) selection = (chain 'B' and (resid 245 through 562 or resid 572 through 581 or resid 590 thro \ ugh 1274 or (resid 1275 and (name N or name CA or name C or name O or name CB or \ name CG or name CD )))) selection = (chain 'C' and (resid 245 through 562 or resid 572 through 1274 or (resid 1275 a \ nd (name N or name CA or name C or name O or name CB or name CG or name CD )))) selection = (chain 'D' and (resid 245 through 562 or resid 572 through 581 or resid 590 thro \ ugh 1274 or (resid 1275 and (name N or name CA or name C or name O or name CB or \ name CG or name CD )))) selection = (chain 'E' and (resid 245 through 562 or resid 572 through 581 or resid 590 thro \ ugh 1274 or (resid 1275 and (name N or name CA or name C or name O or name CB or \ name CG or name CD )))) selection = (chain 'a' and (resid 245 through 562 or resid 572 through 581 or resid 590 thro \ ugh 1275)) selection = (chain 'b' and (resid 245 through 581 or resid 590 through 1275)) selection = (chain 'c' and (resid 245 through 562 or resid 572 through 581 or resid 590 thro \ ugh 1275)) selection = (chain 'd' and (resid 245 through 562 or resid 572 through 581 or resid 590 thro \ ugh 1275)) selection = (chain 'e' and (resid 245 through 562 or resid 572 through 581 or resid 590 thro \ ugh 1275)) } ncs_group { reference = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic 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: 1.850 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.120 Extract box with map and model: 12.730 Check model and map are aligned: 1.570 Set scattering table: 0.970 Process input model: 324.780 Find NCS groups from input model: 10.670 Set up NCS constraints: 0.550 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:3.390 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 356.660 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8378 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.093 147121 Z= 0.439 Angle : 1.011 24.930 201004 Z= 0.542 Chirality : 0.059 0.453 22779 Planarity : 0.008 0.090 26002 Dihedral : 10.345 81.081 53672 Min Nonbonded Distance : 2.212 Molprobity Statistics. All-atom Clashscore : 4.39 Ramachandran Plot: Outliers : 0.10 % Allowed : 6.88 % Favored : 93.01 % Rotamer: Outliers : 0.33 % Allowed : 4.66 % Favored : 95.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.08 % Cis-general : 0.00 % Twisted Proline : 0.63 % Twisted General : 0.17 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.08 (0.05), residues: 18110 helix: -2.62 (0.05), residues: 6000 sheet: -2.64 (0.10), residues: 2056 loop : -2.83 (0.05), residues: 10054 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.057 0.003 TRP R 299 HIS 0.026 0.002 HIS C 360 PHE 0.053 0.003 PHE e 354 TYR 0.031 0.003 TYR e 909 ARG 0.021 0.001 ARG d 711 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36220 Ramachandran restraints generated. 18110 Oldfield, 0 Emsley, 18110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36220 Ramachandran restraints generated. 18110 Oldfield, 0 Emsley, 18110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 5499 residues out of total 15916 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 53 poor density : 5446 time to evaluate : 12.155 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 92 VAL cc_start: 0.9588 (p) cc_final: 0.9296 (p) REVERT: 1 95 HIS cc_start: 0.7924 (t70) cc_final: 0.6933 (t70) REVERT: 1 101 GLU cc_start: 0.7155 (tt0) cc_final: 0.6669 (tt0) REVERT: 1 119 GLN cc_start: 0.8292 (tt0) cc_final: 0.7906 (tt0) REVERT: 2 63 GLN cc_start: 0.8148 (tt0) cc_final: 0.7588 (tt0) REVERT: 2 97 GLU cc_start: 0.8178 (tp30) cc_final: 0.7861 (tp30) REVERT: 2 100 ASP cc_start: 0.8113 (m-30) cc_final: 0.7338 (m-30) REVERT: 2 109 GLN cc_start: 0.9176 (tp40) cc_final: 0.8897 (tp-100) REVERT: 3 77 ASP cc_start: 0.7509 (t0) cc_final: 0.7155 (t0) REVERT: 3 88 LYS cc_start: 0.8864 (pttt) cc_final: 0.8603 (pttt) REVERT: 3 93 ASN cc_start: 0.8978 (t0) cc_final: 0.8630 (t0) REVERT: 3 123 SER cc_start: 0.9260 (p) cc_final: 0.8965 (p) REVERT: 5 74 LYS cc_start: 0.9089 (tmtp) cc_final: 0.8773 (tttp) REVERT: 5 100 ASP cc_start: 0.8591 (m-30) cc_final: 0.8183 (m-30) REVERT: 5 109 GLN cc_start: 0.9196 (tp40) cc_final: 0.8824 (tp40) REVERT: A 148 LYS cc_start: 0.9109 (ttmm) cc_final: 0.8882 (mmtm) REVERT: A 229 ASN cc_start: 0.9009 (m-40) cc_final: 0.8762 (m110) REVERT: A 244 THR cc_start: 0.9206 (m) cc_final: 0.8919 (p) REVERT: A 317 ASP cc_start: 0.8105 (t0) cc_final: 0.7803 (t0) REVERT: A 415 ASN cc_start: 0.7999 (OUTLIER) cc_final: 0.7538 (t160) REVERT: A 528 ASN cc_start: 0.7835 (t0) cc_final: 0.7464 (t0) REVERT: A 543 LEU cc_start: 0.9415 (mt) cc_final: 0.9173 (mp) REVERT: A 605 THR cc_start: 0.8907 (m) cc_final: 0.8571 (p) REVERT: A 846 MET cc_start: 0.8231 (ppp) cc_final: 0.8016 (ptm) REVERT: A 988 LEU cc_start: 0.9245 (mm) cc_final: 0.9017 (mm) REVERT: A 1014 GLU cc_start: 0.8184 (pt0) cc_final: 0.7376 (mm-30) REVERT: A 1169 GLU cc_start: 0.6894 (mt-10) cc_final: 0.6667 (mt-10) REVERT: B 267 LYS cc_start: 0.8957 (ptmt) cc_final: 0.8683 (ptpt) REVERT: B 342 GLU cc_start: 0.8139 (mm-30) cc_final: 0.7924 (mm-30) REVERT: B 446 GLU cc_start: 0.7631 (mm-30) cc_final: 0.7285 (mm-30) REVERT: B 502 ASN cc_start: 0.6846 (m110) cc_final: 0.6257 (m-40) REVERT: B 549 LEU cc_start: 0.9250 (tp) cc_final: 0.9028 (tt) REVERT: B 587 ASP cc_start: 0.8489 (p0) cc_final: 0.8227 (p0) REVERT: B 771 LEU cc_start: 0.9172 (tp) cc_final: 0.8879 (tt) REVERT: B 778 ASN cc_start: 0.8371 (t160) cc_final: 0.7936 (t0) REVERT: B 825 MET cc_start: 0.8136 (mmt) cc_final: 0.7590 (mmt) REVERT: B 855 ASP cc_start: 0.7776 (p0) cc_final: 0.7499 (p0) REVERT: B 913 GLU cc_start: 0.7276 (mm-30) cc_final: 0.7027 (mm-30) REVERT: B 917 ASN cc_start: 0.8091 (m-40) cc_final: 0.7622 (m110) REVERT: B 978 ASP cc_start: 0.8175 (t0) cc_final: 0.7944 (t0) REVERT: B 1112 LEU cc_start: 0.9346 (tp) cc_final: 0.9142 (tp) REVERT: C 267 LYS cc_start: 0.8836 (ptmt) cc_final: 0.8618 (pttt) REVERT: C 502 ASN cc_start: 0.7400 (m110) cc_final: 0.7117 (m-40) REVERT: C 558 ASN cc_start: 0.8374 (m-40) cc_final: 0.8034 (m110) REVERT: C 620 VAL cc_start: 0.8974 (m) cc_final: 0.8718 (p) REVERT: C 628 ASP cc_start: 0.8197 (m-30) cc_final: 0.7977 (m-30) REVERT: C 846 MET cc_start: 0.8192 (ppp) cc_final: 0.7801 (ptm) REVERT: C 948 TYR cc_start: 0.8296 (m-80) cc_final: 0.7970 (m-80) REVERT: C 1152 ASP cc_start: 0.8481 (t0) cc_final: 0.8141 (t0) REVERT: D 221 THR cc_start: 0.9338 (m) cc_final: 0.9091 (p) REVERT: D 267 LYS cc_start: 0.8868 (ptmt) cc_final: 0.8608 (ptpp) REVERT: D 464 ARG cc_start: 0.8211 (mpt-90) cc_final: 0.7774 (mmt180) REVERT: D 480 GLU cc_start: 0.7957 (tt0) cc_final: 0.7619 (tt0) REVERT: D 505 MET cc_start: 0.7986 (mtp) cc_final: 0.7635 (mtm) REVERT: D 517 SER cc_start: 0.8623 (t) cc_final: 0.8309 (p) REVERT: D 704 GLN cc_start: 0.8716 (tt0) cc_final: 0.8482 (tt0) REVERT: D 786 THR cc_start: 0.8776 (p) cc_final: 0.8496 (p) REVERT: D 788 SER cc_start: 0.8238 (m) cc_final: 0.7962 (t) REVERT: D 793 MET cc_start: 0.8819 (tpt) cc_final: 0.8544 (tpp) REVERT: D 825 MET cc_start: 0.7453 (mpp) cc_final: 0.6792 (mpp) REVERT: D 943 TYR cc_start: 0.8760 (m-80) cc_final: 0.8050 (m-80) REVERT: D 978 ASP cc_start: 0.7389 (t0) cc_final: 0.7136 (t0) REVERT: D 1101 MET cc_start: 0.8135 (mmm) cc_final: 0.7378 (pmm) REVERT: D 1112 LEU cc_start: 0.8923 (tp) cc_final: 0.8714 (tp) REVERT: E 222 GLU cc_start: 0.9062 (tp30) cc_final: 0.8294 (tp30) REVERT: E 444 MET cc_start: 0.8629 (mmm) cc_final: 0.8318 (mmt) REVERT: E 458 THR cc_start: 0.9061 (m) cc_final: 0.8837 (m) REVERT: E 558 ASN cc_start: 0.8877 (m-40) cc_final: 0.8596 (m110) REVERT: E 818 GLU cc_start: 0.7519 (pp20) cc_final: 0.7083 (pp20) REVERT: E 924 THR cc_start: 0.8911 (m) cc_final: 0.8591 (p) REVERT: E 1227 ILE cc_start: 0.9124 (mm) cc_final: 0.8858 (mm) REVERT: H 72 LEU cc_start: 0.9425 (mm) cc_final: 0.9020 (tt) REVERT: H 84 GLN cc_start: 0.8472 (tm-30) cc_final: 0.8220 (tm-30) REVERT: H 299 TYR cc_start: 0.9105 (t80) cc_final: 0.8839 (t80) REVERT: H 374 GLN cc_start: 0.8445 (tp-100) cc_final: 0.8200 (tp40) REVERT: H 375 LEU cc_start: 0.8071 (pt) cc_final: 0.7446 (pp) REVERT: H 389 ASP cc_start: 0.8832 (m-30) cc_final: 0.8517 (m-30) REVERT: H 786 THR cc_start: 0.9261 (m) cc_final: 0.8896 (p) REVERT: H 923 LEU cc_start: 0.9390 (pt) cc_final: 0.8863 (tt) REVERT: H 924 ILE cc_start: 0.9161 (OUTLIER) cc_final: 0.8927 (mp) REVERT: H 993 LEU cc_start: 0.9322 (mt) cc_final: 0.8651 (pp) REVERT: I 200 TYR cc_start: 0.8866 (m-80) cc_final: 0.8500 (m-10) REVERT: I 388 SER cc_start: 0.8161 (t) cc_final: 0.7527 (m) REVERT: I 464 ASP cc_start: 0.8671 (p0) cc_final: 0.8269 (p0) REVERT: I 713 ASN cc_start: 0.8649 (t0) cc_final: 0.8383 (p0) REVERT: I 806 CYS cc_start: 0.8621 (m) cc_final: 0.8034 (t) REVERT: I 810 MET cc_start: 0.8677 (mtt) cc_final: 0.8163 (mtm) REVERT: J 88 GLU cc_start: 0.8159 (tm-30) cc_final: 0.7836 (tp30) REVERT: J 200 TYR cc_start: 0.8758 (m-80) cc_final: 0.8265 (m-80) REVERT: J 260 CYS cc_start: 0.8642 (t) cc_final: 0.8262 (t) REVERT: J 379 MET cc_start: 0.8001 (mtt) cc_final: 0.7644 (mtp) REVERT: J 459 THR cc_start: 0.9103 (p) cc_final: 0.8840 (t) REVERT: J 708 ILE cc_start: 0.9124 (pt) cc_final: 0.8872 (pt) REVERT: J 797 ASN cc_start: 0.8144 (t0) cc_final: 0.7823 (p0) REVERT: J 924 ILE cc_start: 0.9023 (OUTLIER) cc_final: 0.8512 (mm) REVERT: K 23 ARG cc_start: 0.7695 (pmm-80) cc_final: 0.7181 (pmm-80) REVERT: K 33 ASP cc_start: 0.8864 (m-30) cc_final: 0.8663 (m-30) REVERT: K 37 SER cc_start: 0.8399 (m) cc_final: 0.8117 (p) REVERT: K 112 ASN cc_start: 0.8536 (t160) cc_final: 0.8166 (t0) REVERT: K 142 MET cc_start: 0.8805 (mtt) cc_final: 0.8515 (mtp) REVERT: K 165 GLU cc_start: 0.8203 (tt0) cc_final: 0.7869 (tt0) REVERT: K 235 LEU cc_start: 0.9530 (tp) cc_final: 0.9265 (tt) REVERT: K 281 GLN cc_start: 0.8126 (mm-40) cc_final: 0.7598 (mm-40) REVERT: K 312 TYR cc_start: 0.8887 (m-80) cc_final: 0.8467 (m-80) REVERT: K 413 MET cc_start: 0.9067 (tpt) cc_final: 0.8720 (tpp) REVERT: K 459 THR cc_start: 0.9192 (p) cc_final: 0.8956 (t) REVERT: K 518 SER cc_start: 0.8358 (t) cc_final: 0.8114 (m) REVERT: K 736 ASN cc_start: 0.7848 (t0) cc_final: 0.7154 (t0) REVERT: K 806 CYS cc_start: 0.8708 (m) cc_final: 0.8483 (m) REVERT: K 924 ILE cc_start: 0.9168 (OUTLIER) cc_final: 0.8915 (pt) REVERT: K 993 LEU cc_start: 0.8922 (mt) cc_final: 0.8710 (mt) REVERT: L 95 TYR cc_start: 0.8863 (m-80) cc_final: 0.8528 (m-10) REVERT: L 299 TYR cc_start: 0.8692 (t80) cc_final: 0.8430 (t80) REVERT: L 375 LEU cc_start: 0.8291 (pt) cc_final: 0.7988 (pt) REVERT: L 464 ASP cc_start: 0.8502 (p0) cc_final: 0.8113 (p0) REVERT: L 867 PHE cc_start: 0.8396 (m-10) cc_final: 0.8195 (m-10) REVERT: R 38 THR cc_start: 0.8624 (p) cc_final: 0.8308 (p) REVERT: R 54 ASP cc_start: 0.8154 (p0) cc_final: 0.7925 (p0) REVERT: R 102 LEU cc_start: 0.9444 (mt) cc_final: 0.9233 (mt) REVERT: R 110 THR cc_start: 0.9098 (m) cc_final: 0.8833 (p) REVERT: R 117 GLU cc_start: 0.7956 (mm-30) cc_final: 0.7213 (mm-30) REVERT: R 121 ASN cc_start: 0.8526 (m-40) cc_final: 0.8109 (m-40) REVERT: R 139 ILE cc_start: 0.9583 (tp) cc_final: 0.9316 (tp) REVERT: R 160 VAL cc_start: 0.9709 (t) cc_final: 0.9500 (p) REVERT: R 172 LEU cc_start: 0.9489 (mt) cc_final: 0.9268 (mp) REVERT: R 192 GLU cc_start: 0.8045 (mm-30) cc_final: 0.7676 (mm-30) REVERT: R 732 GLN cc_start: 0.8375 (tp40) cc_final: 0.8116 (tp40) REVERT: R 755 LYS cc_start: 0.9090 (mtmt) cc_final: 0.8769 (mtmt) REVERT: R 811 GLU cc_start: 0.8428 (pm20) cc_final: 0.7895 (pm20) REVERT: R 863 LEU cc_start: 0.8533 (tm) cc_final: 0.8254 (tm) REVERT: R 879 LYS cc_start: 0.8312 (tttt) cc_final: 0.8066 (tttp) REVERT: R 923 LYS cc_start: 0.8371 (pttm) cc_final: 0.8002 (tptt) REVERT: R 941 LYS cc_start: 0.8812 (mmtm) cc_final: 0.8383 (mmmm) REVERT: R 1033 GLU cc_start: 0.9001 (tm-30) cc_final: 0.8708 (tm-30) REVERT: R 1182 ASP cc_start: 0.7737 (t0) cc_final: 0.7426 (t0) REVERT: U 26 VAL cc_start: 0.9119 (t) cc_final: 0.8901 (t) REVERT: U 63 LEU cc_start: 0.9597 (tp) cc_final: 0.9277 (tp) REVERT: U 85 GLU cc_start: 0.8346 (tp30) cc_final: 0.7883 (tp30) REVERT: U 142 MET cc_start: 0.8936 (tpt) cc_final: 0.8349 (tpp) REVERT: U 147 ASN cc_start: 0.8015 (m-40) cc_final: 0.7777 (m-40) REVERT: U 252 GLN cc_start: 0.7528 (tm130) cc_final: 0.6590 (tm-30) REVERT: U 256 ASP cc_start: 0.7852 (m-30) cc_final: 0.7120 (m-30) REVERT: U 311 LEU cc_start: 0.8539 (pp) cc_final: 0.8286 (pp) REVERT: U 399 MET cc_start: 0.9055 (tpp) cc_final: 0.8682 (tpp) REVERT: U 407 LYS cc_start: 0.9053 (ptpt) cc_final: 0.8713 (ptmm) REVERT: U 415 LYS cc_start: 0.8948 (tptt) cc_final: 0.8635 (tptt) REVERT: U 461 MET cc_start: 0.9174 (ttt) cc_final: 0.8693 (ttm) REVERT: U 464 TYR cc_start: 0.8381 (p90) cc_final: 0.7853 (p90) REVERT: U 472 SER cc_start: 0.9134 (t) cc_final: 0.8638 (p) REVERT: U 532 SER cc_start: 0.9181 (m) cc_final: 0.8616 (t) REVERT: U 536 ASN cc_start: 0.8400 (m110) cc_final: 0.7810 (m110) REVERT: U 667 VAL cc_start: 0.9685 (t) cc_final: 0.9458 (p) REVERT: a 242 ARG cc_start: 0.7369 (ptm-80) cc_final: 0.7022 (ptm-80) REVERT: a 426 CYS cc_start: 0.7585 (m) cc_final: 0.7240 (m) REVERT: a 473 ASN cc_start: 0.8584 (OUTLIER) cc_final: 0.8349 (t0) REVERT: a 507 TYR cc_start: 0.8136 (m-10) cc_final: 0.7935 (m-80) REVERT: a 661 THR cc_start: 0.8993 (p) cc_final: 0.8301 (p) REVERT: a 1029 GLU cc_start: 0.7994 (tt0) cc_final: 0.7678 (tt0) REVERT: a 1100 MET cc_start: 0.7796 (mmt) cc_final: 0.7565 (mmm) REVERT: b 334 LEU cc_start: 0.9195 (mt) cc_final: 0.8929 (mp) REVERT: b 387 GLU cc_start: 0.7733 (mm-30) cc_final: 0.7477 (mp0) REVERT: b 665 ASP cc_start: 0.7946 (p0) cc_final: 0.7712 (p0) REVERT: b 948 TYR cc_start: 0.6426 (m-10) cc_final: 0.5918 (m-80) REVERT: b 994 MET cc_start: 0.8497 (ppp) cc_final: 0.7970 (ppp) REVERT: b 1101 MET cc_start: 0.8981 (mmm) cc_final: 0.8659 (mmt) REVERT: b 1185 SER cc_start: 0.8730 (m) cc_final: 0.8482 (t) REVERT: b 1197 GLN cc_start: 0.8251 (pt0) cc_final: 0.8041 (pt0) REVERT: b 1225 LYS cc_start: 0.8855 (tptm) cc_final: 0.8577 (tptm) REVERT: b 1264 THR cc_start: 0.9181 (m) cc_final: 0.8972 (p) REVERT: c 254 ARG cc_start: 0.8643 (mmm-85) cc_final: 0.7363 (mmm-85) REVERT: c 341 THR cc_start: 0.9002 (p) cc_final: 0.8680 (t) REVERT: c 386 THR cc_start: 0.8926 (m) cc_final: 0.8366 (p) REVERT: c 1068 ASP cc_start: 0.8203 (p0) cc_final: 0.7512 (p0) REVERT: c 1081 CYS cc_start: 0.7693 (p) cc_final: 0.7472 (p) REVERT: c 1127 ASP cc_start: 0.8031 (m-30) cc_final: 0.7826 (m-30) REVERT: d 370 LEU cc_start: 0.8539 (mp) cc_final: 0.8334 (mp) REVERT: d 386 THR cc_start: 0.8868 (m) cc_final: 0.8165 (p) REVERT: d 503 ARG cc_start: 0.7593 (mtm-85) cc_final: 0.7230 (pmt-80) REVERT: d 569 GLN cc_start: 0.7983 (pp30) cc_final: 0.7777 (pp30) REVERT: d 1124 GLN cc_start: 0.8608 (tp40) cc_final: 0.8083 (tm-30) REVERT: e 195 ASP cc_start: 0.8924 (t0) cc_final: 0.8723 (t70) REVERT: e 664 MET cc_start: 0.8908 (mmm) cc_final: 0.8527 (mmm) REVERT: e 769 CYS cc_start: 0.8234 (m) cc_final: 0.7773 (m) REVERT: e 786 THR cc_start: 0.8937 (p) cc_final: 0.8296 (t) REVERT: e 841 ASP cc_start: 0.7342 (t70) cc_final: 0.7078 (t0) REVERT: e 850 THR cc_start: 0.8889 (m) cc_final: 0.8279 (p) REVERT: e 878 ASP cc_start: 0.7458 (t0) cc_final: 0.7180 (t70) REVERT: e 978 ASP cc_start: 0.8272 (t0) cc_final: 0.7891 (t0) REVERT: e 994 MET cc_start: 0.8055 (pp-130) cc_final: 0.7618 (pp-130) REVERT: e 1040 ILE cc_start: 0.8844 (mm) cc_final: 0.8477 (mm) REVERT: e 1068 ASP cc_start: 0.8043 (p0) cc_final: 0.6476 (p0) REVERT: e 1163 THR cc_start: 0.9265 (m) cc_final: 0.8963 (t) REVERT: e 1181 MET cc_start: 0.7934 (ptt) cc_final: 0.7633 (ptp) REVERT: e 1264 THR cc_start: 0.9150 (m) cc_final: 0.8738 (p) outliers start: 53 outliers final: 10 residues processed: 5477 average time/residue: 1.3075 time to fit residues: 12497.0242 Evaluate side-chains 3193 residues out of total 15916 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 3178 time to evaluate : 12.083 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 415 ASN Chi-restraints excluded: chain A residue 1264 THR Chi-restraints excluded: chain E residue 276 VAL Chi-restraints excluded: chain H residue 351 VAL Chi-restraints excluded: chain H residue 924 ILE Chi-restraints excluded: chain I residue 351 VAL Chi-restraints excluded: chain J residue 351 VAL Chi-restraints excluded: chain J residue 924 ILE Chi-restraints excluded: chain K residue 837 LEU Chi-restraints excluded: chain K residue 924 ILE Chi-restraints excluded: chain L residue 351 VAL Chi-restraints excluded: chain U residue 307 VAL Chi-restraints excluded: chain U residue 669 VAL Chi-restraints excluded: chain a residue 473 ASN Chi-restraints excluded: chain c residue 1182 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1811 random chunks: chunk 1529 optimal weight: 0.0040 chunk 1372 optimal weight: 6.9990 chunk 761 optimal weight: 5.9990 chunk 468 optimal weight: 10.0000 chunk 925 optimal weight: 3.9990 chunk 733 optimal weight: 0.5980 chunk 1419 optimal weight: 6.9990 chunk 549 optimal weight: 6.9990 chunk 863 optimal weight: 9.9990 chunk 1056 optimal weight: 30.0000 chunk 1644 optimal weight: 0.9990 overall best weight: 2.3198 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 63 GLN 1 76 ASN 1 93 ASN 1 109 GLN 1 138 ASN 2 86 ASN 2 129 ASN 2 131 ASN 2 146 ASN 2 147 GLN 3 95 HIS ** 3 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 49 ASN 4 63 GLN 4 109 GLN ** 4 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 63 GLN 5 76 ASN 5 109 GLN 5 131 ASN 5 146 ASN A 246 GLN A 278 GLN A 357 ASN A 375 HIS A 382 HIS A 502 ASN ** A 527 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 544 GLN A 550 GLN A 585 ASN A 625 ASN A 654 ASN A 763 ASN A 778 ASN A 970 ASN A1000 GLN A1002 GLN A1032 ASN A1116 GLN A1123 ASN ** A1125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1149 HIS A1237 ASN B 241 ASN ** B 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 421 ASN B 518 GLN B 527 ASN B 601 ASN B 715 ASN B 746 GLN B 749 ASN ** B 778 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1000 GLN B1002 GLN B1032 ASN B1107 ASN B1116 GLN C 278 GLN C 313 ASN ** C 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 527 ASN C 550 GLN C 654 ASN C 746 GLN C 778 ASN C1000 GLN C1002 GLN C1032 ASN C1158 ASN C1213 ASN ** C1237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 219 HIS D 331 ASN D 357 ASN ** D 360 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 528 ASN D 558 ASN D 585 ASN D 625 ASN D 654 ASN D 725 ASN D 749 ASN D 778 ASN D 779 GLN D 996 GLN D1107 ASN ** D1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1149 HIS D1158 ASN D1226 HIS ** D1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D1237 ASN ** E 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 249 HIS E 278 GLN E 375 HIS E 382 HIS E 415 ASN ** E 441 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 502 ASN E 518 GLN E 550 GLN E 585 ASN E 654 ASN ** E 812 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1032 ASN E1036 ASN E1107 ASN E1116 GLN ** E1123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E1158 ASN E1226 HIS H 64 GLN H 112 ASN H 223 HIS H 232 HIS H 284 HIS H 290 GLN H 313 GLN H 324 ASN ** H 549 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 733 ASN H 736 ASN H 862 ASN H 927 ASN H 944 GLN I 112 ASN ** I 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 223 HIS I 232 HIS I 284 HIS I 290 GLN I 313 GLN ** I 324 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 733 ASN I 862 ASN I 927 ASN I 944 GLN ** J 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 223 HIS J 232 HIS J 313 GLN J 324 ASN ** J 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 521 HIS ** J 549 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 733 ASN J 812 ASN J 862 ASN J 927 ASN J 944 GLN K 28 HIS K 71 GLN K 112 ASN ** K 127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 223 HIS K 232 HIS K 310 ASN K 313 GLN K 324 ASN ** K 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 733 ASN K 736 ASN K 804 HIS K 862 ASN K 927 ASN K 944 GLN K1024 HIS ** L 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 112 ASN L 223 HIS L 232 HIS ** L 313 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 324 ASN ** L 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 549 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 733 ASN L 862 ASN L 927 ASN L 944 GLN R 22 GLN R 241 GLN R 550 ASN R 645 GLN R 664 ASN R 695 ASN R 726 GLN R 827 ASN R 834 GLN R 954 ASN R1085 ASN R1122 ASN R1208 ASN U 82 GLN U 90 ASN U 119 ASN U 203 ASN U 228 ASN U 252 GLN U 561 ASN a 369 ASN a 382 HIS a 473 ASN a 518 GLN a 527 ASN a 550 GLN a 558 ASN a 625 ASN a 763 ASN a 812 GLN a 859 GLN a1032 ASN a1036 ASN ** a1149 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a1158 ASN a1161 ASN a1205 ASN a1213 ASN a1233 ASN a1255 ASN b 249 HIS b 313 ASN b 340 ASN b 357 ASN b 375 HIS b 390 ASN b 511 ASN b 537 GLN ** b 654 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 763 ASN b 813 GLN b 868 ASN b1010 ASN b1032 ASN b1149 HIS b1158 ASN b1255 ASN c 234 GLN c 249 HIS c 357 ASN c 502 ASN c 527 ASN ** c 537 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 585 ASN c 682 HIS ** c 746 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 763 ASN c 812 GLN c 813 GLN c1032 ASN c1107 ASN c1123 ASN c1205 ASN c1213 ASN ** d 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 382 HIS d 511 ASN d 518 GLN d 527 ASN d 528 ASN d 558 ASN d 569 GLN d 654 ASN d 682 HIS d 704 GLN d 763 ASN d 774 ASN d 787 GLN d 813 GLN ** d1123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d1158 ASN d1205 ASN e 230 HIS e 234 GLN e 357 ASN e 473 ASN e 524 ASN e 527 ASN e 528 ASN e 544 GLN e 558 ASN ** e 654 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 704 GLN e 763 ASN e 774 ASN ** e1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e1032 ASN e1036 ASN e1237 ASN Total number of N/Q/H flips: 256 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8471 moved from start: 0.2564 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 147121 Z= 0.218 Angle : 0.682 13.138 201004 Z= 0.343 Chirality : 0.046 0.338 22779 Planarity : 0.006 0.091 26002 Dihedral : 5.680 60.423 19931 Min Nonbonded Distance : 2.066 Molprobity Statistics. All-atom Clashscore : 10.69 Ramachandran Plot: Outliers : 0.08 % Allowed : 5.74 % Favored : 94.19 % Rotamer: Outliers : 3.31 % Allowed : 13.82 % Favored : 82.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.08 % Cis-general : 0.00 % Twisted Proline : 0.31 % Twisted General : 0.06 % 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: -2.68 (0.06), residues: 18110 helix: -0.90 (0.06), residues: 6014 sheet: -2.05 (0.10), residues: 2074 loop : -2.33 (0.06), residues: 10022 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.001 TRP R 299 HIS 0.018 0.001 HIS K1024 PHE 0.035 0.001 PHE R 308 TYR 0.031 0.001 TYR D 712 ARG 0.024 0.001 ARG R 853 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36220 Ramachandran restraints generated. 18110 Oldfield, 0 Emsley, 18110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36220 Ramachandran restraints generated. 18110 Oldfield, 0 Emsley, 18110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3959 residues out of total 15916 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 527 poor density : 3432 time to evaluate : 12.370 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 101 GLU cc_start: 0.7395 (tt0) cc_final: 0.6630 (tt0) REVERT: 2 74 LYS cc_start: 0.8963 (tttm) cc_final: 0.8629 (tptm) REVERT: 2 77 ASP cc_start: 0.7745 (t0) cc_final: 0.7500 (t0) REVERT: 2 82 ASP cc_start: 0.8659 (p0) cc_final: 0.8262 (p0) REVERT: 2 84 ARG cc_start: 0.8694 (mtp180) cc_final: 0.8393 (tpp80) REVERT: 2 109 GLN cc_start: 0.9215 (tp40) cc_final: 0.8782 (tp-100) REVERT: 2 135 ARG cc_start: 0.8979 (mtm-85) cc_final: 0.8737 (mtm-85) REVERT: 3 77 ASP cc_start: 0.7105 (t0) cc_final: 0.6827 (t0) REVERT: 3 93 ASN cc_start: 0.9023 (t0) cc_final: 0.8566 (t0) REVERT: 3 147 GLN cc_start: 0.8386 (tm-30) cc_final: 0.8078 (tm-30) REVERT: 4 77 ASP cc_start: 0.8248 (p0) cc_final: 0.7864 (p0) REVERT: 5 51 GLU cc_start: 0.8423 (tp30) cc_final: 0.7845 (tp30) REVERT: 5 99 ARG cc_start: 0.8527 (ttp-110) cc_final: 0.8224 (ttm-80) REVERT: 5 100 ASP cc_start: 0.8580 (m-30) cc_final: 0.8195 (m-30) REVERT: 5 150 MET cc_start: 0.8763 (tpp) cc_final: 0.8110 (tpp) REVERT: A 222 GLU cc_start: 0.8251 (mt-10) cc_final: 0.7826 (mp0) REVERT: A 244 THR cc_start: 0.9291 (m) cc_final: 0.8890 (p) REVERT: A 317 ASP cc_start: 0.8029 (t0) cc_final: 0.7717 (t0) REVERT: A 415 ASN cc_start: 0.8108 (OUTLIER) cc_final: 0.7662 (t160) REVERT: A 528 ASN cc_start: 0.7673 (t0) cc_final: 0.7232 (t0) REVERT: A 605 THR cc_start: 0.8885 (m) cc_final: 0.8468 (p) REVERT: A 628 ASP cc_start: 0.7938 (t0) cc_final: 0.7694 (t0) REVERT: A 867 THR cc_start: 0.9437 (OUTLIER) cc_final: 0.9091 (m) REVERT: A 906 TYR cc_start: 0.9069 (t80) cc_final: 0.8801 (t80) REVERT: A 978 ASP cc_start: 0.7958 (t0) cc_final: 0.7621 (t0) REVERT: A 1014 GLU cc_start: 0.8236 (pt0) cc_final: 0.7410 (mm-30) REVERT: B 369 ASN cc_start: 0.8706 (m-40) cc_final: 0.8167 (t0) REVERT: B 444 MET cc_start: 0.8855 (mmt) cc_final: 0.8553 (mmt) REVERT: B 778 ASN cc_start: 0.8601 (t160) cc_final: 0.8294 (t0) REVERT: B 800 LEU cc_start: 0.9556 (OUTLIER) cc_final: 0.9238 (mp) REVERT: B 855 ASP cc_start: 0.7717 (p0) cc_final: 0.7433 (p0) REVERT: C 182 GLN cc_start: 0.8000 (pt0) cc_final: 0.7554 (tt0) REVERT: C 620 VAL cc_start: 0.8966 (m) cc_final: 0.8741 (p) REVERT: C 628 ASP cc_start: 0.8371 (m-30) cc_final: 0.8036 (m-30) REVERT: C 702 LEU cc_start: 0.9243 (OUTLIER) cc_final: 0.8854 (mm) REVERT: C 771 LEU cc_start: 0.9443 (tp) cc_final: 0.9191 (tt) REVERT: C 846 MET cc_start: 0.8471 (ppp) cc_final: 0.8208 (ppp) REVERT: C 925 CYS cc_start: 0.8182 (t) cc_final: 0.7963 (t) REVERT: C 948 TYR cc_start: 0.8027 (m-80) cc_final: 0.7398 (m-80) REVERT: C 1014 GLU cc_start: 0.4934 (mm-30) cc_final: 0.3730 (mm-30) REVERT: C 1029 GLU cc_start: 0.7689 (tt0) cc_final: 0.7440 (tt0) REVERT: C 1117 MET cc_start: 0.7895 (mmm) cc_final: 0.7483 (mpp) REVERT: C 1152 ASP cc_start: 0.8512 (t0) cc_final: 0.8173 (t0) REVERT: D 221 THR cc_start: 0.9307 (m) cc_final: 0.9080 (p) REVERT: D 558 ASN cc_start: 0.8510 (m110) cc_final: 0.8189 (m110) REVERT: D 650 MET cc_start: 0.8483 (mmm) cc_final: 0.8065 (mmt) REVERT: D 689 MET cc_start: 0.7508 (mtt) cc_final: 0.6053 (mtt) REVERT: D 793 MET cc_start: 0.8859 (tpt) cc_final: 0.8635 (tpp) REVERT: D 825 MET cc_start: 0.7577 (mpp) cc_final: 0.7285 (mpp) REVERT: D 943 TYR cc_start: 0.8679 (m-80) cc_final: 0.8036 (m-80) REVERT: D 978 ASP cc_start: 0.7440 (t0) cc_final: 0.6765 (t0) REVERT: D 1014 GLU cc_start: 0.5779 (mm-30) cc_final: 0.3221 (tp30) REVERT: D 1101 MET cc_start: 0.8050 (mmm) cc_final: 0.7392 (pmm) REVERT: D 1112 LEU cc_start: 0.9046 (tp) cc_final: 0.8842 (tp) REVERT: E 222 GLU cc_start: 0.9125 (tp30) cc_final: 0.8256 (tp30) REVERT: E 241 ASN cc_start: 0.7926 (p0) cc_final: 0.7572 (p0) REVERT: E 495 SER cc_start: 0.8617 (t) cc_final: 0.8365 (p) REVERT: E 544 GLN cc_start: 0.8936 (tm-30) cc_final: 0.8519 (tm-30) REVERT: E 558 ASN cc_start: 0.8852 (m-40) cc_final: 0.8606 (m110) REVERT: E 580 LYS cc_start: 0.8468 (tppp) cc_final: 0.8262 (tppp) REVERT: E 656 MET cc_start: 0.7087 (mtp) cc_final: 0.6749 (mtm) REVERT: E 771 LEU cc_start: 0.9339 (tp) cc_final: 0.9039 (tt) REVERT: E 920 ARG cc_start: 0.8862 (OUTLIER) cc_final: 0.8433 (tpt90) REVERT: E 978 ASP cc_start: 0.7423 (t0) cc_final: 0.7187 (t0) REVERT: E 1014 GLU cc_start: 0.5748 (mm-30) cc_final: 0.4036 (mm-30) REVERT: E 1088 ASN cc_start: 0.8408 (m-40) cc_final: 0.7968 (m-40) REVERT: H 64 GLN cc_start: 0.8689 (OUTLIER) cc_final: 0.8407 (mm-40) REVERT: H 72 LEU cc_start: 0.9469 (mm) cc_final: 0.8968 (tt) REVERT: H 131 ASP cc_start: 0.7870 (m-30) cc_final: 0.7555 (m-30) REVERT: H 142 MET cc_start: 0.8243 (mtp) cc_final: 0.7895 (mtp) REVERT: H 175 MET cc_start: 0.8744 (tpp) cc_final: 0.8386 (mmm) REVERT: H 262 GLU cc_start: 0.8970 (tp30) cc_final: 0.8675 (tp30) REVERT: H 299 TYR cc_start: 0.9066 (t80) cc_final: 0.8848 (t80) REVERT: H 374 GLN cc_start: 0.8440 (tp-100) cc_final: 0.8207 (tp40) REVERT: H 375 LEU cc_start: 0.8165 (pt) cc_final: 0.7854 (pt) REVERT: H 389 ASP cc_start: 0.9001 (m-30) cc_final: 0.8718 (m-30) REVERT: H 721 GLN cc_start: 0.8759 (mm-40) cc_final: 0.8298 (mm-40) REVERT: H 786 THR cc_start: 0.9332 (m) cc_final: 0.8995 (p) REVERT: H 923 LEU cc_start: 0.9364 (pt) cc_final: 0.8969 (tt) REVERT: I 127 GLN cc_start: 0.9174 (mm-40) cc_final: 0.8941 (mm110) REVERT: I 162 GLU cc_start: 0.8165 (tp30) cc_final: 0.7716 (tp30) REVERT: I 262 GLU cc_start: 0.8735 (tp30) cc_final: 0.8442 (tp30) REVERT: I 388 SER cc_start: 0.7722 (t) cc_final: 0.7203 (m) REVERT: I 464 ASP cc_start: 0.8717 (p0) cc_final: 0.8264 (p0) REVERT: I 699 ASP cc_start: 0.8614 (p0) cc_final: 0.8368 (p0) REVERT: I 781 GLU cc_start: 0.8352 (OUTLIER) cc_final: 0.8069 (mt-10) REVERT: I 1012 MET cc_start: 0.8567 (ttt) cc_final: 0.8196 (ttt) REVERT: J 81 GLN cc_start: 0.8444 (mp10) cc_final: 0.8212 (mp10) REVERT: J 88 GLU cc_start: 0.8238 (tm-30) cc_final: 0.7903 (tp30) REVERT: J 142 MET cc_start: 0.8578 (mtt) cc_final: 0.8359 (mtt) REVERT: J 171 LYS cc_start: 0.9448 (tttt) cc_final: 0.9246 (tttp) REVERT: J 174 GLN cc_start: 0.8732 (tt0) cc_final: 0.8170 (tt0) REVERT: J 459 THR cc_start: 0.9052 (p) cc_final: 0.8772 (t) REVERT: J 706 ILE cc_start: 0.9145 (pt) cc_final: 0.8942 (pt) REVERT: J 797 ASN cc_start: 0.8156 (t0) cc_final: 0.7886 (t0) REVERT: J 924 ILE cc_start: 0.9165 (OUTLIER) cc_final: 0.8737 (mm) REVERT: K 23 ARG cc_start: 0.7868 (pmm-80) cc_final: 0.7530 (pmm-80) REVERT: K 101 TYR cc_start: 0.8118 (m-10) cc_final: 0.7908 (m-80) REVERT: K 142 MET cc_start: 0.8720 (mtt) cc_final: 0.8342 (mtp) REVERT: K 187 LEU cc_start: 0.9327 (mp) cc_final: 0.9108 (mm) REVERT: K 208 ASP cc_start: 0.8820 (m-30) cc_final: 0.8578 (m-30) REVERT: K 241 MET cc_start: 0.8067 (ppp) cc_final: 0.7775 (ppp) REVERT: K 260 CYS cc_start: 0.8923 (t) cc_final: 0.8715 (t) REVERT: K 413 MET cc_start: 0.9133 (tpt) cc_final: 0.8880 (tpp) REVERT: K 459 THR cc_start: 0.9161 (p) cc_final: 0.8958 (t) REVERT: K 639 MET cc_start: 0.8381 (ptp) cc_final: 0.8177 (ptp) REVERT: K 707 GLU cc_start: 0.8298 (pp20) cc_final: 0.7868 (pm20) REVERT: K 736 ASN cc_start: 0.8077 (t160) cc_final: 0.7859 (t0) REVERT: K 840 ILE cc_start: 0.9357 (OUTLIER) cc_final: 0.9139 (pp) REVERT: K 901 MET cc_start: 0.8610 (ptm) cc_final: 0.8208 (ptm) REVERT: L 21 ARG cc_start: 0.8213 (mtm110) cc_final: 0.7675 (ptt90) REVERT: L 95 TYR cc_start: 0.8680 (m-80) cc_final: 0.8215 (m-10) REVERT: L 96 GLU cc_start: 0.8968 (mm-30) cc_final: 0.8614 (mm-30) REVERT: L 165 GLU cc_start: 0.8049 (tm-30) cc_final: 0.7820 (tm-30) REVERT: L 197 LYS cc_start: 0.9248 (mttp) cc_final: 0.8944 (mttm) REVERT: L 332 SER cc_start: 0.9511 (t) cc_final: 0.9205 (p) REVERT: L 464 ASP cc_start: 0.8515 (p0) cc_final: 0.8147 (p0) REVERT: L 709 ILE cc_start: 0.8478 (pp) cc_final: 0.8226 (mm) REVERT: R 47 ASP cc_start: 0.8193 (m-30) cc_final: 0.7937 (m-30) REVERT: R 114 ARG cc_start: 0.7039 (ptt-90) cc_final: 0.6458 (ptt-90) REVERT: R 117 GLU cc_start: 0.8280 (mm-30) cc_final: 0.7524 (mm-30) REVERT: R 121 ASN cc_start: 0.8467 (m-40) cc_final: 0.7355 (m-40) REVERT: R 139 ILE cc_start: 0.9554 (tp) cc_final: 0.9329 (tp) REVERT: R 160 VAL cc_start: 0.9616 (t) cc_final: 0.9385 (p) REVERT: R 169 ASP cc_start: 0.8649 (t0) cc_final: 0.8241 (t0) REVERT: R 192 GLU cc_start: 0.8274 (mm-30) cc_final: 0.7660 (mm-30) REVERT: R 285 MET cc_start: 0.8575 (mmm) cc_final: 0.8198 (mmm) REVERT: R 301 GLU cc_start: 0.7735 (tp30) cc_final: 0.7458 (tp30) REVERT: R 664 ASN cc_start: 0.8575 (OUTLIER) cc_final: 0.8374 (p0) REVERT: R 732 GLN cc_start: 0.8237 (tp40) cc_final: 0.7971 (tp40) REVERT: R 863 LEU cc_start: 0.8787 (OUTLIER) cc_final: 0.8258 (tm) REVERT: R 923 LYS cc_start: 0.8456 (pttm) cc_final: 0.7994 (tttp) REVERT: R 1039 MET cc_start: 0.8539 (mtm) cc_final: 0.8242 (mtm) REVERT: R 1182 ASP cc_start: 0.7661 (t0) cc_final: 0.7418 (t0) REVERT: U 63 LEU cc_start: 0.9694 (tp) cc_final: 0.9396 (tp) REVERT: U 142 MET cc_start: 0.9022 (tpt) cc_final: 0.8655 (tpp) REVERT: U 144 MET cc_start: 0.8662 (mtm) cc_final: 0.7984 (mtm) REVERT: U 252 GLN cc_start: 0.7558 (tm-30) cc_final: 0.6547 (tm-30) REVERT: U 256 ASP cc_start: 0.8158 (m-30) cc_final: 0.7291 (m-30) REVERT: U 306 ASP cc_start: 0.7494 (t0) cc_final: 0.7259 (t0) REVERT: U 318 LEU cc_start: 0.9178 (mt) cc_final: 0.8349 (mm) REVERT: U 399 MET cc_start: 0.9018 (tpp) cc_final: 0.8725 (tpp) REVERT: U 462 GLU cc_start: 0.7292 (mp0) cc_final: 0.6814 (mp0) REVERT: U 464 TYR cc_start: 0.8511 (p90) cc_final: 0.8099 (p90) REVERT: U 519 MET cc_start: 0.8467 (tpt) cc_final: 0.7271 (tpt) REVERT: U 532 SER cc_start: 0.9237 (m) cc_final: 0.8311 (t) REVERT: U 536 ASN cc_start: 0.8335 (m110) cc_final: 0.7291 (m110) REVERT: a 242 ARG cc_start: 0.7610 (ptm-80) cc_final: 0.7211 (ptm-80) REVERT: a 248 LEU cc_start: 0.8794 (tp) cc_final: 0.8471 (tp) REVERT: a 319 ASP cc_start: 0.7381 (t0) cc_final: 0.6857 (t0) REVERT: a 793 MET cc_start: 0.8692 (tpp) cc_final: 0.8488 (tpp) REVERT: a 1168 GLU cc_start: 0.7884 (mm-30) cc_final: 0.7659 (mm-30) REVERT: b 262 LEU cc_start: 0.9022 (OUTLIER) cc_final: 0.8644 (pp) REVERT: b 401 LYS cc_start: 0.8908 (ptmm) cc_final: 0.8628 (ptmm) REVERT: b 403 TYR cc_start: 0.9009 (m-10) cc_final: 0.8733 (m-80) REVERT: b 664 MET cc_start: 0.8043 (mmt) cc_final: 0.7544 (mmt) REVERT: b 686 ARG cc_start: 0.7907 (OUTLIER) cc_final: 0.7693 (mtm-85) REVERT: b 917 ASN cc_start: 0.8279 (m-40) cc_final: 0.7527 (m110) REVERT: b 1015 MET cc_start: 0.7972 (ttm) cc_final: 0.7758 (ttt) REVERT: b 1093 MET cc_start: 0.8186 (mtp) cc_final: 0.7714 (mmt) REVERT: b 1101 MET cc_start: 0.8930 (mmm) cc_final: 0.8386 (mmt) REVERT: b 1185 SER cc_start: 0.8726 (m) cc_final: 0.8495 (t) REVERT: c 240 GLU cc_start: 0.7560 (mm-30) cc_final: 0.7256 (tp30) REVERT: c 251 ASP cc_start: 0.6653 (p0) cc_final: 0.6187 (p0) REVERT: c 386 THR cc_start: 0.8962 (m) cc_final: 0.8363 (p) REVERT: c 391 LEU cc_start: 0.8287 (OUTLIER) cc_final: 0.8045 (mt) REVERT: c 444 MET cc_start: 0.8270 (ttp) cc_final: 0.7448 (mmt) REVERT: c 502 ASN cc_start: 0.8639 (t0) cc_final: 0.7888 (t0) REVERT: c 587 ASP cc_start: 0.8263 (t0) cc_final: 0.8006 (t0) REVERT: c 777 ASP cc_start: 0.8070 (t0) cc_final: 0.7849 (t0) REVERT: c 995 THR cc_start: 0.9068 (m) cc_final: 0.8828 (p) REVERT: c 1035 TYR cc_start: 0.7699 (p90) cc_final: 0.7214 (p90) REVERT: c 1081 CYS cc_start: 0.7892 (p) cc_final: 0.7370 (p) REVERT: c 1117 MET cc_start: 0.7533 (ttm) cc_final: 0.7163 (mtp) REVERT: c 1118 ASN cc_start: 0.8133 (OUTLIER) cc_final: 0.7470 (p0) REVERT: c 1127 ASP cc_start: 0.8105 (m-30) cc_final: 0.7862 (m-30) REVERT: c 1181 MET cc_start: 0.8269 (ttp) cc_final: 0.8009 (ttp) REVERT: c 1225 LYS cc_start: 0.9094 (OUTLIER) cc_final: 0.8670 (ttmt) REVERT: d 503 ARG cc_start: 0.7625 (mtm-85) cc_final: 0.7277 (pmt-80) REVERT: d 975 THR cc_start: 0.9304 (m) cc_final: 0.9055 (p) REVERT: d 1124 GLN cc_start: 0.8508 (tp40) cc_final: 0.8134 (tm-30) REVERT: d 1203 GLU cc_start: 0.3276 (mm-30) cc_final: 0.1407 (tp30) REVERT: e 234 GLN cc_start: 0.8504 (OUTLIER) cc_final: 0.8038 (mm-40) REVERT: e 770 GLU cc_start: 0.8359 (tp30) cc_final: 0.7989 (mm-30) REVERT: e 841 ASP cc_start: 0.7463 (t70) cc_final: 0.7236 (t0) REVERT: e 956 ARG cc_start: 0.8330 (tpp80) cc_final: 0.8084 (ttm-80) REVERT: e 978 ASP cc_start: 0.8416 (t0) cc_final: 0.8070 (t0) REVERT: e 989 SER cc_start: 0.8583 (t) cc_final: 0.8306 (m) REVERT: e 1134 GLU cc_start: 0.6713 (tm-30) cc_final: 0.6484 (tm-30) REVERT: e 1203 GLU cc_start: 0.3103 (mm-30) cc_final: 0.2854 (mm-30) outliers start: 527 outliers final: 289 residues processed: 3731 average time/residue: 1.1723 time to fit residues: 7770.8793 Evaluate side-chains 3226 residues out of total 15916 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 306 poor density : 2920 time to evaluate : 12.070 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 68 SER Chi-restraints excluded: chain 1 residue 80 THR Chi-restraints excluded: chain 1 residue 121 THR Chi-restraints excluded: chain 1 residue 123 SER Chi-restraints excluded: chain 1 residue 132 GLU Chi-restraints excluded: chain 1 residue 138 ASN Chi-restraints excluded: chain 1 residue 139 VAL Chi-restraints excluded: chain 2 residue 146 ASN Chi-restraints excluded: chain 3 residue 47 THR Chi-restraints excluded: chain 3 residue 66 THR Chi-restraints excluded: chain 3 residue 80 THR Chi-restraints excluded: chain 3 residue 87 THR Chi-restraints excluded: chain 3 residue 164 LYS Chi-restraints excluded: chain 4 residue 73 MET Chi-restraints excluded: chain 4 residue 138 ASN Chi-restraints excluded: chain 4 residue 139 VAL Chi-restraints excluded: chain 5 residue 47 THR Chi-restraints excluded: chain 5 residue 91 LEU Chi-restraints excluded: chain 5 residue 121 THR Chi-restraints excluded: chain 5 residue 127 ILE Chi-restraints excluded: chain 5 residue 139 VAL Chi-restraints excluded: chain 5 residue 151 SER Chi-restraints excluded: chain 5 residue 159 SER Chi-restraints excluded: chain 5 residue 163 SER Chi-restraints excluded: chain A residue 150 MET Chi-restraints excluded: chain A residue 272 VAL Chi-restraints excluded: chain A residue 338 LEU Chi-restraints excluded: chain A residue 339 LEU Chi-restraints excluded: chain A residue 344 LEU Chi-restraints excluded: chain A residue 383 THR Chi-restraints excluded: chain A residue 415 ASN Chi-restraints excluded: chain A residue 445 SER Chi-restraints excluded: chain A residue 455 ASP Chi-restraints excluded: chain A residue 483 LEU Chi-restraints excluded: chain A residue 491 VAL Chi-restraints excluded: chain A residue 520 ILE Chi-restraints excluded: chain A residue 535 VAL Chi-restraints excluded: chain A residue 595 LEU Chi-restraints excluded: chain A residue 791 SER Chi-restraints excluded: chain A residue 800 LEU Chi-restraints excluded: chain A residue 867 THR Chi-restraints excluded: chain A residue 886 LEU Chi-restraints excluded: chain A residue 925 CYS Chi-restraints excluded: chain A residue 945 VAL Chi-restraints excluded: chain A residue 982 MET Chi-restraints excluded: chain A residue 1186 SER Chi-restraints excluded: chain A residue 1258 THR Chi-restraints excluded: chain A residue 1264 THR Chi-restraints excluded: chain B residue 183 CYS Chi-restraints excluded: chain B residue 189 VAL Chi-restraints excluded: chain B residue 413 THR Chi-restraints excluded: chain B residue 479 ILE Chi-restraints excluded: chain B residue 563 VAL Chi-restraints excluded: chain B residue 581 LEU Chi-restraints excluded: chain B residue 619 SER Chi-restraints excluded: chain B residue 631 ILE Chi-restraints excluded: chain B residue 657 VAL Chi-restraints excluded: chain B residue 687 CYS Chi-restraints excluded: chain B residue 718 GLN Chi-restraints excluded: chain B residue 729 SER Chi-restraints excluded: chain B residue 732 LEU Chi-restraints excluded: chain B residue 776 VAL Chi-restraints excluded: chain B residue 800 LEU Chi-restraints excluded: chain B residue 838 LEU Chi-restraints excluded: chain B residue 845 THR Chi-restraints excluded: chain B residue 886 LEU Chi-restraints excluded: chain B residue 895 LEU Chi-restraints excluded: chain B residue 980 SER Chi-restraints excluded: chain B residue 994 MET Chi-restraints excluded: chain B residue 1079 ARG Chi-restraints excluded: chain B residue 1094 ILE Chi-restraints excluded: chain B residue 1130 ILE Chi-restraints excluded: chain B residue 1192 SER Chi-restraints excluded: chain C residue 528 ASN Chi-restraints excluded: chain C residue 546 ILE Chi-restraints excluded: chain C residue 632 LEU Chi-restraints excluded: chain C residue 683 THR Chi-restraints excluded: chain C residue 687 CYS Chi-restraints excluded: chain C residue 702 LEU Chi-restraints excluded: chain C residue 719 ILE Chi-restraints excluded: chain C residue 758 THR Chi-restraints excluded: chain C residue 804 LYS Chi-restraints excluded: chain C residue 822 ILE Chi-restraints excluded: chain C residue 849 VAL Chi-restraints excluded: chain C residue 930 THR Chi-restraints excluded: chain C residue 1229 VAL Chi-restraints excluded: chain D residue 247 LEU Chi-restraints excluded: chain D residue 255 LEU Chi-restraints excluded: chain D residue 279 ASP Chi-restraints excluded: chain D residue 331 ASN Chi-restraints excluded: chain D residue 516 ILE Chi-restraints excluded: chain D residue 520 ILE Chi-restraints excluded: chain D residue 572 SER Chi-restraints excluded: chain D residue 709 ILE Chi-restraints excluded: chain D residue 777 ASP Chi-restraints excluded: chain D residue 877 LEU Chi-restraints excluded: chain D residue 888 SER Chi-restraints excluded: chain D residue 928 VAL Chi-restraints excluded: chain D residue 1055 LEU Chi-restraints excluded: chain D residue 1064 ASP Chi-restraints excluded: chain D residue 1243 THR Chi-restraints excluded: chain D residue 1255 ASN Chi-restraints excluded: chain E residue 244 THR Chi-restraints excluded: chain E residue 288 SER Chi-restraints excluded: chain E residue 346 VAL Chi-restraints excluded: chain E residue 372 LEU Chi-restraints excluded: chain E residue 425 SER Chi-restraints excluded: chain E residue 542 LEU Chi-restraints excluded: chain E residue 557 SER Chi-restraints excluded: chain E residue 587 ASP Chi-restraints excluded: chain E residue 604 VAL Chi-restraints excluded: chain E residue 619 SER Chi-restraints excluded: chain E residue 679 SER Chi-restraints excluded: chain E residue 698 ASP Chi-restraints excluded: chain E residue 719 ILE Chi-restraints excluded: chain E residue 752 THR Chi-restraints excluded: chain E residue 756 ASP Chi-restraints excluded: chain E residue 758 THR Chi-restraints excluded: chain E residue 776 VAL Chi-restraints excluded: chain E residue 857 ILE Chi-restraints excluded: chain E residue 920 ARG Chi-restraints excluded: chain E residue 1044 ASP Chi-restraints excluded: chain E residue 1206 ASP Chi-restraints excluded: chain E residue 1247 LEU Chi-restraints excluded: chain E residue 1252 ASP Chi-restraints excluded: chain H residue 29 ASP Chi-restraints excluded: chain H residue 64 GLN Chi-restraints excluded: chain H residue 67 VAL Chi-restraints excluded: chain H residue 228 THR Chi-restraints excluded: chain H residue 235 LEU Chi-restraints excluded: chain H residue 351 VAL Chi-restraints excluded: chain H residue 771 TYR Chi-restraints excluded: chain I residue 24 HIS Chi-restraints excluded: chain I residue 80 SER Chi-restraints excluded: chain I residue 109 ASP Chi-restraints excluded: chain I residue 126 ASN Chi-restraints excluded: chain I residue 203 THR Chi-restraints excluded: chain I residue 255 LEU Chi-restraints excluded: chain I residue 285 LEU Chi-restraints excluded: chain I residue 332 SER Chi-restraints excluded: chain I residue 351 VAL Chi-restraints excluded: chain I residue 377 LEU Chi-restraints excluded: chain I residue 444 SER Chi-restraints excluded: chain I residue 518 SER Chi-restraints excluded: chain I residue 521 HIS Chi-restraints excluded: chain I residue 586 ASP Chi-restraints excluded: chain I residue 781 GLU Chi-restraints excluded: chain J residue 98 LEU Chi-restraints excluded: chain J residue 138 VAL Chi-restraints excluded: chain J residue 215 ASP Chi-restraints excluded: chain J residue 228 THR Chi-restraints excluded: chain J residue 351 VAL Chi-restraints excluded: chain J residue 367 TYR Chi-restraints excluded: chain J residue 374 GLN Chi-restraints excluded: chain J residue 425 ASP Chi-restraints excluded: chain J residue 521 HIS Chi-restraints excluded: chain J residue 522 SER Chi-restraints excluded: chain J residue 591 SER Chi-restraints excluded: chain J residue 741 ILE Chi-restraints excluded: chain J residue 924 ILE Chi-restraints excluded: chain J residue 993 LEU Chi-restraints excluded: chain K residue 24 HIS Chi-restraints excluded: chain K residue 109 ASP Chi-restraints excluded: chain K residue 285 LEU Chi-restraints excluded: chain K residue 322 LEU Chi-restraints excluded: chain K residue 339 ILE Chi-restraints excluded: chain K residue 351 VAL Chi-restraints excluded: chain K residue 521 HIS Chi-restraints excluded: chain K residue 522 SER Chi-restraints excluded: chain K residue 528 LEU Chi-restraints excluded: chain K residue 606 THR Chi-restraints excluded: chain K residue 691 LEU Chi-restraints excluded: chain K residue 837 LEU Chi-restraints excluded: chain K residue 840 ILE Chi-restraints excluded: chain K residue 1024 HIS Chi-restraints excluded: chain L residue 109 ASP Chi-restraints excluded: chain L residue 222 VAL Chi-restraints excluded: chain L residue 229 ASN Chi-restraints excluded: chain L residue 242 VAL Chi-restraints excluded: chain L residue 285 LEU Chi-restraints excluded: chain L residue 304 LEU Chi-restraints excluded: chain L residue 342 THR Chi-restraints excluded: chain L residue 351 VAL Chi-restraints excluded: chain R residue 34 PHE Chi-restraints excluded: chain R residue 42 VAL Chi-restraints excluded: chain R residue 256 ILE Chi-restraints excluded: chain R residue 270 ILE Chi-restraints excluded: chain R residue 299 TRP Chi-restraints excluded: chain R residue 304 SER Chi-restraints excluded: chain R residue 337 LYS Chi-restraints excluded: chain R residue 554 ASN Chi-restraints excluded: chain R residue 613 SER Chi-restraints excluded: chain R residue 631 SER Chi-restraints excluded: chain R residue 664 ASN Chi-restraints excluded: chain R residue 666 SER Chi-restraints excluded: chain R residue 678 THR Chi-restraints excluded: chain R residue 863 LEU Chi-restraints excluded: chain R residue 897 LEU Chi-restraints excluded: chain R residue 1094 SER Chi-restraints excluded: chain R residue 1131 LEU Chi-restraints excluded: chain R residue 1168 ASN Chi-restraints excluded: chain R residue 1209 THR Chi-restraints excluded: chain R residue 1225 LEU Chi-restraints excluded: chain U residue 217 VAL Chi-restraints excluded: chain U residue 307 VAL Chi-restraints excluded: chain U residue 335 ILE Chi-restraints excluded: chain U residue 352 LEU Chi-restraints excluded: chain U residue 455 THR Chi-restraints excluded: chain U residue 534 LEU Chi-restraints excluded: chain U residue 568 PHE Chi-restraints excluded: chain U residue 597 CYS Chi-restraints excluded: chain U residue 610 ASP Chi-restraints excluded: chain U residue 669 VAL Chi-restraints excluded: chain U residue 681 VAL Chi-restraints excluded: chain U residue 682 SER Chi-restraints excluded: chain U residue 695 LYS Chi-restraints excluded: chain a residue 285 PHE Chi-restraints excluded: chain a residue 366 VAL Chi-restraints excluded: chain a residue 404 SER Chi-restraints excluded: chain a residue 406 MET Chi-restraints excluded: chain a residue 413 THR Chi-restraints excluded: chain a residue 479 ILE Chi-restraints excluded: chain a residue 543 LEU Chi-restraints excluded: chain a residue 693 LEU Chi-restraints excluded: chain a residue 723 THR Chi-restraints excluded: chain a residue 833 VAL Chi-restraints excluded: chain a residue 856 THR Chi-restraints excluded: chain a residue 858 THR Chi-restraints excluded: chain a residue 916 SER Chi-restraints excluded: chain a residue 939 SER Chi-restraints excluded: chain a residue 1209 LEU Chi-restraints excluded: chain a residue 1211 CYS Chi-restraints excluded: chain a residue 1249 GLU Chi-restraints excluded: chain b residue 190 LEU Chi-restraints excluded: chain b residue 255 LEU Chi-restraints excluded: chain b residue 262 LEU Chi-restraints excluded: chain b residue 315 ASP Chi-restraints excluded: chain b residue 366 VAL Chi-restraints excluded: chain b residue 390 ASN Chi-restraints excluded: chain b residue 444 MET Chi-restraints excluded: chain b residue 516 ILE Chi-restraints excluded: chain b residue 686 ARG Chi-restraints excluded: chain b residue 725 ASN Chi-restraints excluded: chain b residue 738 VAL Chi-restraints excluded: chain b residue 754 THR Chi-restraints excluded: chain b residue 755 LEU Chi-restraints excluded: chain b residue 886 LEU Chi-restraints excluded: chain b residue 905 ILE Chi-restraints excluded: chain b residue 969 VAL Chi-restraints excluded: chain b residue 1088 ASN Chi-restraints excluded: chain c residue 235 VAL Chi-restraints excluded: chain c residue 246 GLN Chi-restraints excluded: chain c residue 252 THR Chi-restraints excluded: chain c residue 391 LEU Chi-restraints excluded: chain c residue 543 LEU Chi-restraints excluded: chain c residue 595 LEU Chi-restraints excluded: chain c residue 800 LEU Chi-restraints excluded: chain c residue 858 THR Chi-restraints excluded: chain c residue 997 LEU Chi-restraints excluded: chain c residue 1093 MET Chi-restraints excluded: chain c residue 1118 ASN Chi-restraints excluded: chain c residue 1137 ILE Chi-restraints excluded: chain c residue 1182 VAL Chi-restraints excluded: chain c residue 1186 SER Chi-restraints excluded: chain c residue 1225 LYS Chi-restraints excluded: chain c residue 1247 LEU Chi-restraints excluded: chain c residue 1267 ILE Chi-restraints excluded: chain c residue 1268 THR Chi-restraints excluded: chain d residue 191 PHE Chi-restraints excluded: chain d residue 238 ASP Chi-restraints excluded: chain d residue 256 VAL Chi-restraints excluded: chain d residue 280 VAL Chi-restraints excluded: chain d residue 294 SER Chi-restraints excluded: chain d residue 345 SER Chi-restraints excluded: chain d residue 361 MET Chi-restraints excluded: chain d residue 393 SER Chi-restraints excluded: chain d residue 439 MET Chi-restraints excluded: chain d residue 505 MET Chi-restraints excluded: chain d residue 660 GLU Chi-restraints excluded: chain d residue 732 LEU Chi-restraints excluded: chain d residue 789 LEU Chi-restraints excluded: chain d residue 845 THR Chi-restraints excluded: chain d residue 894 ASP Chi-restraints excluded: chain d residue 905 ILE Chi-restraints excluded: chain d residue 930 THR Chi-restraints excluded: chain d residue 1024 VAL Chi-restraints excluded: chain d residue 1070 ASP Chi-restraints excluded: chain d residue 1088 ASN Chi-restraints excluded: chain d residue 1182 VAL Chi-restraints excluded: chain d residue 1212 THR Chi-restraints excluded: chain d residue 1247 LEU Chi-restraints excluded: chain d residue 1268 THR Chi-restraints excluded: chain e residue 234 GLN Chi-restraints excluded: chain e residue 519 ILE Chi-restraints excluded: chain e residue 581 LEU Chi-restraints excluded: chain e residue 616 ASP Chi-restraints excluded: chain e residue 632 LEU Chi-restraints excluded: chain e residue 822 ILE Chi-restraints excluded: chain e residue 1024 VAL Chi-restraints excluded: chain e residue 1035 TYR Chi-restraints excluded: chain e residue 1094 ILE Chi-restraints excluded: chain e residue 1164 SER Chi-restraints excluded: chain e residue 1182 VAL Chi-restraints excluded: chain e residue 1209 LEU Chi-restraints excluded: chain e residue 1212 THR Chi-restraints excluded: chain e residue 1216 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1811 random chunks: chunk 913 optimal weight: 9.9990 chunk 510 optimal weight: 10.0000 chunk 1368 optimal weight: 7.9990 chunk 1119 optimal weight: 6.9990 chunk 453 optimal weight: 9.9990 chunk 1647 optimal weight: 5.9990 chunk 1779 optimal weight: 10.0000 chunk 1467 optimal weight: 0.0010 chunk 1633 optimal weight: 5.9990 chunk 561 optimal weight: 3.9990 chunk 1321 optimal weight: 0.5980 overall best weight: 3.3192 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 109 GLN 1 119 GLN 1 138 ASN ** 2 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 147 GLN ** 3 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 119 GLN 5 63 GLN 5 109 GLN A 246 GLN A 340 ASN A 415 ASN ** A 527 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 533 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 544 GLN A1002 GLN A1036 ASN A1123 ASN ** B 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 375 HIS ** B 778 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1116 GLN ** C 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 550 GLN ** C1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1036 ASN C1188 HIS ** C1237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 331 ASN ** D 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 528 ASN ** D 537 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 544 GLN D 625 ASN D 654 ASN ** D 671 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 749 ASN D 996 GLN ** D1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1213 ASN ** D1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 337 GLN ** E 441 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 550 GLN ** E 812 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1000 GLN ** E1123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E1149 HIS H 64 GLN H 284 HIS ** H 549 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 908 GLN ** I 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 419 GLN ** I 713 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 549 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 812 ASN ** L 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 81 GLN L 117 ASN L 284 HIS ** L 313 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 549 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 925 GLN R 836 GLN ** U 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 513 GLN U 621 HIS a 527 ASN a 550 GLN a1116 GLN ** a1149 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a1161 ASN b 219 HIS b 375 HIS b 390 ASN ** b 654 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 278 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 307 HIS ** c 415 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 524 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 731 ASN c 746 GLN c1000 GLN ** c1123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c1205 ASN ** d 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 654 ASN ** d1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d1123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 230 HIS e 511 ASN e 537 GLN e 654 ASN e 704 GLN e 774 ASN Total number of N/Q/H flips: 62 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8507 moved from start: 0.3060 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.057 147121 Z= 0.238 Angle : 0.649 13.778 201004 Z= 0.322 Chirality : 0.045 0.328 22779 Planarity : 0.005 0.087 26002 Dihedral : 5.251 43.918 19924 Min Nonbonded Distance : 2.081 Molprobity Statistics. All-atom Clashscore : 10.95 Ramachandran Plot: Outliers : 0.06 % Allowed : 5.94 % Favored : 94.00 % Rotamer: Outliers : 3.79 % Allowed : 15.47 % Favored : 80.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.08 % Cis-general : 0.00 % Twisted Proline : 0.24 % Twisted General : 0.05 % 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: -1.96 (0.06), residues: 18110 helix: -0.05 (0.07), residues: 6044 sheet: -1.78 (0.10), residues: 2064 loop : -2.04 (0.06), residues: 10002 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.001 TRP d 968 HIS 0.017 0.001 HIS D 360 PHE 0.021 0.001 PHE R 308 TYR 0.028 0.001 TYR J 744 ARG 0.018 0.000 ARG U 364 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36220 Ramachandran restraints generated. 18110 Oldfield, 0 Emsley, 18110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36220 Ramachandran restraints generated. 18110 Oldfield, 0 Emsley, 18110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3680 residues out of total 15916 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 604 poor density : 3076 time to evaluate : 12.306 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 99 ARG cc_start: 0.8457 (ttm110) cc_final: 0.8127 (tpp80) REVERT: 2 74 LYS cc_start: 0.9018 (tttm) cc_final: 0.8766 (tttp) REVERT: 2 82 ASP cc_start: 0.8683 (p0) cc_final: 0.8422 (p0) REVERT: 2 84 ARG cc_start: 0.8673 (mtp180) cc_final: 0.8418 (tpp80) REVERT: 2 109 GLN cc_start: 0.9075 (tp40) cc_final: 0.8695 (tp40) REVERT: 3 77 ASP cc_start: 0.7108 (t0) cc_final: 0.6835 (t0) REVERT: 3 93 ASN cc_start: 0.8974 (t0) cc_final: 0.8690 (t0) REVERT: 3 94 GLU cc_start: 0.7608 (mm-30) cc_final: 0.7350 (mm-30) REVERT: 3 147 GLN cc_start: 0.8497 (tm-30) cc_final: 0.8077 (tm-30) REVERT: 4 52 HIS cc_start: 0.6370 (m90) cc_final: 0.6169 (m90) REVERT: 4 77 ASP cc_start: 0.8291 (p0) cc_final: 0.7887 (p0) REVERT: 4 107 LYS cc_start: 0.9256 (tppt) cc_final: 0.8774 (ptmt) REVERT: 5 95 HIS cc_start: 0.7378 (t70) cc_final: 0.6301 (t70) REVERT: 5 99 ARG cc_start: 0.8454 (ttp-110) cc_final: 0.8138 (ttm-80) REVERT: 5 100 ASP cc_start: 0.8573 (m-30) cc_final: 0.8193 (m-30) REVERT: 5 109 GLN cc_start: 0.9253 (tp40) cc_final: 0.9043 (tp40) REVERT: 5 117 LYS cc_start: 0.9384 (ttpp) cc_final: 0.9161 (ttpp) REVERT: A 244 THR cc_start: 0.9255 (m) cc_final: 0.8860 (p) REVERT: A 293 GLN cc_start: 0.8323 (mp10) cc_final: 0.8085 (mp10) REVERT: A 528 ASN cc_start: 0.7725 (t0) cc_final: 0.7176 (t0) REVERT: A 605 THR cc_start: 0.8939 (m) cc_final: 0.8514 (p) REVERT: A 628 ASP cc_start: 0.8100 (t0) cc_final: 0.7798 (t0) REVERT: A 655 MET cc_start: 0.8328 (mmm) cc_final: 0.8005 (mmm) REVERT: A 660 GLU cc_start: 0.6370 (tp30) cc_final: 0.5528 (tp30) REVERT: A 664 MET cc_start: 0.8739 (tpp) cc_final: 0.8484 (tpp) REVERT: A 846 MET cc_start: 0.8462 (tmm) cc_final: 0.8247 (tmm) REVERT: A 867 THR cc_start: 0.9457 (OUTLIER) cc_final: 0.9133 (m) REVERT: A 890 LYS cc_start: 0.9087 (pttp) cc_final: 0.8730 (ptpp) REVERT: A 906 TYR cc_start: 0.9010 (t80) cc_final: 0.8709 (t80) REVERT: A 978 ASP cc_start: 0.8005 (t0) cc_final: 0.7615 (t0) REVERT: A 1237 ASN cc_start: 0.8818 (t0) cc_final: 0.8099 (t0) REVERT: B 369 ASN cc_start: 0.8776 (m-40) cc_final: 0.8242 (t0) REVERT: B 444 MET cc_start: 0.8851 (mmt) cc_final: 0.8582 (mmt) REVERT: B 778 ASN cc_start: 0.8634 (OUTLIER) cc_final: 0.8383 (t0) REVERT: B 800 LEU cc_start: 0.9550 (OUTLIER) cc_final: 0.9261 (mp) REVERT: B 855 ASP cc_start: 0.7684 (p0) cc_final: 0.7348 (p0) REVERT: C 182 GLN cc_start: 0.7981 (pt0) cc_final: 0.7339 (tt0) REVERT: C 620 VAL cc_start: 0.9028 (m) cc_final: 0.8789 (p) REVERT: C 628 ASP cc_start: 0.8404 (m-30) cc_final: 0.8126 (m-30) REVERT: C 660 GLU cc_start: 0.7307 (pt0) cc_final: 0.6869 (pt0) REVERT: C 702 LEU cc_start: 0.9330 (OUTLIER) cc_final: 0.8836 (mm) REVERT: C 846 MET cc_start: 0.8544 (ppp) cc_final: 0.8236 (ppp) REVERT: C 925 CYS cc_start: 0.8309 (t) cc_final: 0.8084 (t) REVERT: C 948 TYR cc_start: 0.8065 (m-80) cc_final: 0.7294 (m-80) REVERT: C 1014 GLU cc_start: 0.4696 (mm-30) cc_final: 0.3455 (mm-30) REVERT: C 1029 GLU cc_start: 0.7769 (tt0) cc_final: 0.7510 (tt0) REVERT: C 1044 ASP cc_start: 0.8435 (p0) cc_final: 0.8202 (m-30) REVERT: C 1100 MET cc_start: 0.7399 (mmm) cc_final: 0.6797 (mmm) REVERT: C 1121 TYR cc_start: 0.9003 (t80) cc_final: 0.8544 (t80) REVERT: C 1152 ASP cc_start: 0.8546 (t0) cc_final: 0.8258 (t0) REVERT: C 1235 LEU cc_start: 0.9398 (OUTLIER) cc_final: 0.9197 (mt) REVERT: D 221 THR cc_start: 0.9338 (m) cc_final: 0.9118 (p) REVERT: D 554 THR cc_start: 0.9033 (p) cc_final: 0.8433 (t) REVERT: D 558 ASN cc_start: 0.8662 (m110) cc_final: 0.8247 (m110) REVERT: D 650 MET cc_start: 0.8705 (mmm) cc_final: 0.8346 (mmt) REVERT: D 777 ASP cc_start: 0.8533 (OUTLIER) cc_final: 0.8320 (t0) REVERT: D 943 TYR cc_start: 0.8681 (m-80) cc_final: 0.8072 (m-80) REVERT: D 978 ASP cc_start: 0.7561 (t0) cc_final: 0.7237 (t0) REVERT: D 1014 GLU cc_start: 0.5762 (mm-30) cc_final: 0.3025 (tp30) REVERT: D 1101 MET cc_start: 0.8241 (mmm) cc_final: 0.7256 (pmm) REVERT: D 1171 THR cc_start: 0.8728 (m) cc_final: 0.8473 (p) REVERT: E 222 GLU cc_start: 0.9095 (tp30) cc_final: 0.8232 (tp30) REVERT: E 495 SER cc_start: 0.8664 (t) cc_final: 0.8409 (p) REVERT: E 528 ASN cc_start: 0.7643 (t0) cc_final: 0.6775 (t0) REVERT: E 544 GLN cc_start: 0.8954 (tm-30) cc_final: 0.8548 (tm-30) REVERT: E 558 ASN cc_start: 0.8850 (m-40) cc_final: 0.8606 (m110) REVERT: E 628 ASP cc_start: 0.8326 (m-30) cc_final: 0.7658 (m-30) REVERT: E 656 MET cc_start: 0.7354 (mtp) cc_final: 0.7059 (mtm) REVERT: E 771 LEU cc_start: 0.9375 (tp) cc_final: 0.9085 (tt) REVERT: E 920 ARG cc_start: 0.8957 (OUTLIER) cc_final: 0.8476 (tpt90) REVERT: E 978 ASP cc_start: 0.7362 (t0) cc_final: 0.7067 (t0) REVERT: E 1014 GLU cc_start: 0.5556 (mm-30) cc_final: 0.4014 (mm-30) REVERT: E 1117 MET cc_start: 0.8110 (mpp) cc_final: 0.7704 (mpp) REVERT: H 72 LEU cc_start: 0.9501 (mm) cc_final: 0.8988 (tt) REVERT: H 131 ASP cc_start: 0.8048 (m-30) cc_final: 0.7720 (m-30) REVERT: H 142 MET cc_start: 0.8376 (mtp) cc_final: 0.8052 (mtp) REVERT: H 155 GLN cc_start: 0.9079 (mm-40) cc_final: 0.8793 (mp10) REVERT: H 173 LEU cc_start: 0.9044 (OUTLIER) cc_final: 0.8773 (tt) REVERT: H 175 MET cc_start: 0.8783 (tpp) cc_final: 0.8460 (mmm) REVERT: H 241 MET cc_start: 0.8909 (ppp) cc_final: 0.8485 (ppp) REVERT: H 262 GLU cc_start: 0.8981 (tp30) cc_final: 0.8703 (tp30) REVERT: H 299 TYR cc_start: 0.9080 (t80) cc_final: 0.8840 (t80) REVERT: H 374 GLN cc_start: 0.8463 (tp-100) cc_final: 0.8252 (tp40) REVERT: H 375 LEU cc_start: 0.8303 (pt) cc_final: 0.7964 (pt) REVERT: H 639 MET cc_start: 0.6947 (ptp) cc_final: 0.6705 (ptp) REVERT: H 889 MET cc_start: 0.8882 (mmm) cc_final: 0.8673 (mmm) REVERT: H 901 MET cc_start: 0.8776 (pmm) cc_final: 0.8573 (pmm) REVERT: I 33 ASP cc_start: 0.8955 (m-30) cc_final: 0.8316 (m-30) REVERT: I 86 MET cc_start: 0.8954 (tpp) cc_final: 0.8581 (tpp) REVERT: I 127 GLN cc_start: 0.9199 (mm-40) cc_final: 0.8892 (mm110) REVERT: I 192 LEU cc_start: 0.8890 (OUTLIER) cc_final: 0.8581 (mp) REVERT: I 379 MET cc_start: 0.8459 (mmm) cc_final: 0.8148 (mmm) REVERT: I 464 ASP cc_start: 0.8752 (p0) cc_final: 0.8357 (p0) REVERT: I 719 MET cc_start: 0.8175 (ptp) cc_final: 0.7736 (ptt) REVERT: I 781 GLU cc_start: 0.8348 (OUTLIER) cc_final: 0.8044 (mm-30) REVERT: I 809 MET cc_start: 0.8734 (tpp) cc_final: 0.8532 (tpp) REVERT: I 810 MET cc_start: 0.8486 (mtm) cc_final: 0.8164 (mtm) REVERT: I 1012 MET cc_start: 0.8399 (ttt) cc_final: 0.8174 (ttt) REVERT: J 81 GLN cc_start: 0.8494 (mp10) cc_final: 0.8156 (mp10) REVERT: J 88 GLU cc_start: 0.8201 (tm-30) cc_final: 0.7837 (tp30) REVERT: J 142 MET cc_start: 0.8516 (mtt) cc_final: 0.8260 (mmt) REVERT: J 155 GLN cc_start: 0.8995 (OUTLIER) cc_final: 0.8510 (mt0) REVERT: J 171 LYS cc_start: 0.9454 (tttt) cc_final: 0.9219 (tttp) REVERT: J 174 GLN cc_start: 0.8717 (tt0) cc_final: 0.7996 (tt0) REVERT: J 175 MET cc_start: 0.8207 (mmm) cc_final: 0.7753 (mmm) REVERT: J 283 TYR cc_start: 0.8704 (OUTLIER) cc_final: 0.6264 (m-10) REVERT: J 459 THR cc_start: 0.9056 (p) cc_final: 0.8770 (t) REVERT: J 606 THR cc_start: 0.7366 (OUTLIER) cc_final: 0.7061 (t) REVERT: J 706 ILE cc_start: 0.9144 (pt) cc_final: 0.8858 (pt) REVERT: J 719 MET cc_start: 0.8459 (ppp) cc_final: 0.8131 (ppp) REVERT: J 797 ASN cc_start: 0.8255 (t0) cc_final: 0.7928 (t0) REVERT: J 924 ILE cc_start: 0.9206 (OUTLIER) cc_final: 0.8766 (mm) REVERT: J 963 MET cc_start: 0.7605 (mmm) cc_final: 0.6993 (mmm) REVERT: K 23 ARG cc_start: 0.7973 (pmm-80) cc_final: 0.7585 (pmm-80) REVERT: K 99 ARG cc_start: 0.8904 (ttt90) cc_final: 0.8628 (tmm-80) REVERT: K 101 TYR cc_start: 0.8230 (m-10) cc_final: 0.7925 (m-80) REVERT: K 142 MET cc_start: 0.8683 (mtt) cc_final: 0.8288 (mtp) REVERT: K 197 LYS cc_start: 0.9045 (mtpp) cc_final: 0.8681 (mtpp) REVERT: K 241 MET cc_start: 0.8017 (ppp) cc_final: 0.7693 (ppp) REVERT: K 349 ARG cc_start: 0.5786 (mtt180) cc_final: 0.5565 (mtt180) REVERT: K 413 MET cc_start: 0.9086 (tpt) cc_final: 0.8804 (tpp) REVERT: K 707 GLU cc_start: 0.8484 (pp20) cc_final: 0.7904 (pm20) REVERT: K 736 ASN cc_start: 0.8111 (OUTLIER) cc_final: 0.7877 (t0) REVERT: K 840 ILE cc_start: 0.9353 (OUTLIER) cc_final: 0.9130 (pp) REVERT: K 901 MET cc_start: 0.8672 (ptm) cc_final: 0.8236 (ptm) REVERT: L 95 TYR cc_start: 0.8696 (m-80) cc_final: 0.8297 (m-10) REVERT: L 96 GLU cc_start: 0.8983 (mm-30) cc_final: 0.8716 (mm-30) REVERT: L 131 ASP cc_start: 0.8631 (OUTLIER) cc_final: 0.8377 (t70) REVERT: L 153 LEU cc_start: 0.8762 (OUTLIER) cc_final: 0.7314 (tt) REVERT: L 297 LEU cc_start: 0.9195 (tt) cc_final: 0.8980 (mm) REVERT: L 332 SER cc_start: 0.9469 (t) cc_final: 0.9157 (p) REVERT: L 420 LEU cc_start: 0.9271 (mt) cc_final: 0.9004 (tp) REVERT: L 464 ASP cc_start: 0.8590 (p0) cc_final: 0.8304 (p0) REVERT: L 559 ILE cc_start: 0.9419 (OUTLIER) cc_final: 0.9148 (tt) REVERT: L 810 MET cc_start: 0.8784 (tpp) cc_final: 0.8467 (mmm) REVERT: R 44 LYS cc_start: 0.9148 (mtmm) cc_final: 0.8808 (mtmm) REVERT: R 117 GLU cc_start: 0.8081 (mm-30) cc_final: 0.7490 (mm-30) REVERT: R 120 GLU cc_start: 0.7141 (pp20) cc_final: 0.6348 (pp20) REVERT: R 121 ASN cc_start: 0.8244 (m-40) cc_final: 0.7589 (m-40) REVERT: R 139 ILE cc_start: 0.9530 (tp) cc_final: 0.9292 (tp) REVERT: R 160 VAL cc_start: 0.9525 (t) cc_final: 0.9283 (p) REVERT: R 192 GLU cc_start: 0.8240 (mm-30) cc_final: 0.7627 (mm-30) REVERT: R 272 LYS cc_start: 0.9127 (mmtt) cc_final: 0.8858 (mmtp) REVERT: R 285 MET cc_start: 0.8562 (mmm) cc_final: 0.8231 (mmm) REVERT: R 301 GLU cc_start: 0.7545 (tp30) cc_final: 0.7315 (tp30) REVERT: R 304 SER cc_start: 0.9169 (p) cc_final: 0.8928 (p) REVERT: R 309 MET cc_start: 0.8027 (ttt) cc_final: 0.7361 (ttt) REVERT: R 391 GLN cc_start: 0.7435 (tm-30) cc_final: 0.7221 (tm-30) REVERT: R 515 MET cc_start: 0.7980 (ptp) cc_final: 0.7632 (mtm) REVERT: R 732 GLN cc_start: 0.8198 (tp40) cc_final: 0.7787 (tp40) REVERT: R 757 LEU cc_start: 0.9612 (mt) cc_final: 0.9407 (mm) REVERT: R 863 LEU cc_start: 0.8728 (OUTLIER) cc_final: 0.8225 (tm) REVERT: R 923 LYS cc_start: 0.8533 (pttm) cc_final: 0.8063 (tttp) REVERT: R 1035 ASP cc_start: 0.8622 (t0) cc_final: 0.7245 (t0) REVERT: R 1039 MET cc_start: 0.8429 (mtm) cc_final: 0.7881 (mtm) REVERT: R 1075 LEU cc_start: 0.9378 (tm) cc_final: 0.9071 (tt) REVERT: R 1182 ASP cc_start: 0.7589 (t0) cc_final: 0.7376 (t0) REVERT: R 1239 ASP cc_start: 0.8351 (t0) cc_final: 0.8131 (t0) REVERT: R 1262 GLN cc_start: 0.8279 (tm-30) cc_final: 0.8035 (tm-30) REVERT: U 85 GLU cc_start: 0.8589 (mm-30) cc_final: 0.8309 (mm-30) REVERT: U 142 MET cc_start: 0.9038 (tpt) cc_final: 0.8698 (tpp) REVERT: U 252 GLN cc_start: 0.7507 (tm-30) cc_final: 0.6460 (tm-30) REVERT: U 256 ASP cc_start: 0.8162 (m-30) cc_final: 0.7261 (m-30) REVERT: U 306 ASP cc_start: 0.7593 (t0) cc_final: 0.7353 (t0) REVERT: U 399 MET cc_start: 0.9017 (tpp) cc_final: 0.8791 (tpp) REVERT: U 462 GLU cc_start: 0.7354 (mp0) cc_final: 0.7105 (mp0) REVERT: U 464 TYR cc_start: 0.8615 (p90) cc_final: 0.8386 (p90) REVERT: U 519 MET cc_start: 0.8505 (tpt) cc_final: 0.7444 (tpt) REVERT: U 532 SER cc_start: 0.9310 (m) cc_final: 0.8408 (t) REVERT: U 536 ASN cc_start: 0.8255 (m110) cc_final: 0.7293 (m110) REVERT: U 575 LEU cc_start: 0.9668 (mm) cc_final: 0.8996 (mm) REVERT: U 602 MET cc_start: 0.9267 (tpp) cc_final: 0.8513 (tpp) REVERT: U 658 LYS cc_start: 0.8285 (mtmm) cc_final: 0.8055 (ptpp) REVERT: a 242 ARG cc_start: 0.7501 (ptm-80) cc_final: 0.6860 (ptm-80) REVERT: a 248 LEU cc_start: 0.8970 (tp) cc_final: 0.8744 (tp) REVERT: a 319 ASP cc_start: 0.7435 (t0) cc_final: 0.6974 (t0) REVERT: a 660 GLU cc_start: 0.8784 (pm20) cc_final: 0.8535 (pm20) REVERT: a 793 MET cc_start: 0.8693 (tpp) cc_final: 0.8482 (tpp) REVERT: a 1093 MET cc_start: 0.9025 (mmm) cc_final: 0.8686 (mmm) REVERT: a 1168 GLU cc_start: 0.7986 (mm-30) cc_final: 0.7660 (mm-30) REVERT: b 262 LEU cc_start: 0.9059 (OUTLIER) cc_final: 0.8654 (pp) REVERT: b 401 LYS cc_start: 0.9046 (ptmm) cc_final: 0.8777 (ptmm) REVERT: b 403 TYR cc_start: 0.9027 (m-10) cc_final: 0.8800 (m-80) REVERT: b 723 THR cc_start: 0.8466 (OUTLIER) cc_final: 0.8168 (t) REVERT: b 917 ASN cc_start: 0.8017 (m-40) cc_final: 0.7429 (m110) REVERT: b 1015 MET cc_start: 0.7944 (ttm) cc_final: 0.7701 (ttt) REVERT: b 1093 MET cc_start: 0.8294 (OUTLIER) cc_final: 0.7157 (mtp) REVERT: b 1101 MET cc_start: 0.8837 (mmm) cc_final: 0.7873 (mmt) REVERT: b 1185 SER cc_start: 0.8734 (m) cc_final: 0.8469 (t) REVERT: c 386 THR cc_start: 0.8961 (m) cc_final: 0.8346 (p) REVERT: c 391 LEU cc_start: 0.8236 (OUTLIER) cc_final: 0.7977 (mt) REVERT: c 444 MET cc_start: 0.8367 (ttp) cc_final: 0.7248 (mmt) REVERT: c 755 LEU cc_start: 0.9108 (OUTLIER) cc_final: 0.8758 (mp) REVERT: c 777 ASP cc_start: 0.8067 (t0) cc_final: 0.7837 (t0) REVERT: c 995 THR cc_start: 0.9124 (m) cc_final: 0.8869 (p) REVERT: c 1035 TYR cc_start: 0.7859 (p90) cc_final: 0.7257 (p90) REVERT: c 1081 CYS cc_start: 0.7797 (p) cc_final: 0.7279 (p) REVERT: c 1101 MET cc_start: 0.8985 (mmm) cc_final: 0.8584 (mmt) REVERT: c 1117 MET cc_start: 0.7505 (ttm) cc_final: 0.7045 (mtt) REVERT: c 1118 ASN cc_start: 0.8227 (OUTLIER) cc_final: 0.7521 (p0) REVERT: c 1127 ASP cc_start: 0.8160 (m-30) cc_final: 0.7934 (m-30) REVERT: c 1181 MET cc_start: 0.8257 (ttp) cc_final: 0.8049 (ttp) REVERT: d 503 ARG cc_start: 0.7692 (mtm-85) cc_final: 0.7319 (pmt-80) REVERT: d 975 THR cc_start: 0.9266 (m) cc_final: 0.9053 (p) REVERT: d 1124 GLN cc_start: 0.8576 (tp40) cc_final: 0.8174 (tm-30) REVERT: d 1203 GLU cc_start: 0.3667 (mm-30) cc_final: 0.1673 (mm-30) REVERT: d 1260 TYR cc_start: 0.8561 (m-80) cc_final: 0.8003 (m-80) REVERT: e 190 LEU cc_start: 0.8297 (mt) cc_final: 0.8096 (mt) REVERT: e 195 ASP cc_start: 0.8923 (t70) cc_final: 0.8540 (t70) REVERT: e 533 GLN cc_start: 0.8479 (tm-30) cc_final: 0.8277 (pp30) REVERT: e 770 GLU cc_start: 0.8379 (tp30) cc_final: 0.8065 (mm-30) REVERT: e 841 ASP cc_start: 0.7498 (t70) cc_final: 0.7194 (t0) REVERT: e 978 ASP cc_start: 0.8523 (t0) cc_final: 0.8252 (t70) REVERT: e 1105 GLU cc_start: 0.7487 (tp30) cc_final: 0.7108 (tp30) REVERT: e 1169 GLU cc_start: 0.7554 (tp30) cc_final: 0.7097 (tp30) REVERT: e 1203 GLU cc_start: 0.3017 (mm-30) cc_final: 0.2507 (mm-30) outliers start: 604 outliers final: 399 residues processed: 3422 average time/residue: 1.1460 time to fit residues: 6984.8823 Evaluate side-chains 3245 residues out of total 15916 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 425 poor density : 2820 time to evaluate : 11.928 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 68 SER Chi-restraints excluded: chain 1 residue 80 THR Chi-restraints excluded: chain 1 residue 94 GLU Chi-restraints excluded: chain 1 residue 121 THR Chi-restraints excluded: chain 1 residue 123 SER Chi-restraints excluded: chain 1 residue 132 GLU Chi-restraints excluded: chain 1 residue 139 VAL Chi-restraints excluded: chain 2 residue 42 THR Chi-restraints excluded: chain 3 residue 80 THR Chi-restraints excluded: chain 3 residue 87 THR Chi-restraints excluded: chain 3 residue 92 VAL Chi-restraints excluded: chain 3 residue 136 SER Chi-restraints excluded: chain 3 residue 164 LYS Chi-restraints excluded: chain 4 residue 103 ASP Chi-restraints excluded: chain 4 residue 139 VAL Chi-restraints excluded: chain 4 residue 141 ASN Chi-restraints excluded: chain 5 residue 47 THR Chi-restraints excluded: chain 5 residue 112 ASP Chi-restraints excluded: chain 5 residue 121 THR Chi-restraints excluded: chain 5 residue 139 VAL Chi-restraints excluded: chain 5 residue 151 SER Chi-restraints excluded: chain 5 residue 159 SER Chi-restraints excluded: chain A residue 210 THR Chi-restraints excluded: chain A residue 233 VAL Chi-restraints excluded: chain A residue 248 LEU Chi-restraints excluded: chain A residue 272 VAL Chi-restraints excluded: chain A residue 338 LEU Chi-restraints excluded: chain A residue 339 LEU Chi-restraints excluded: chain A residue 344 LEU Chi-restraints excluded: chain A residue 383 THR Chi-restraints excluded: chain A residue 455 ASP Chi-restraints excluded: chain A residue 483 LEU Chi-restraints excluded: chain A residue 535 VAL Chi-restraints excluded: chain A residue 547 SER Chi-restraints excluded: chain A residue 561 SER Chi-restraints excluded: chain A residue 595 LEU Chi-restraints excluded: chain A residue 639 THR Chi-restraints excluded: chain A residue 707 GLU Chi-restraints excluded: chain A residue 800 LEU Chi-restraints excluded: chain A residue 867 THR Chi-restraints excluded: chain A residue 886 LEU Chi-restraints excluded: chain A residue 926 GLU Chi-restraints excluded: chain A residue 945 VAL Chi-restraints excluded: chain A residue 967 GLU Chi-restraints excluded: chain A residue 982 MET Chi-restraints excluded: chain A residue 1181 MET Chi-restraints excluded: chain A residue 1182 VAL Chi-restraints excluded: chain A residue 1197 GLN Chi-restraints excluded: chain A residue 1230 GLU Chi-restraints excluded: chain A residue 1256 VAL Chi-restraints excluded: chain A residue 1258 THR Chi-restraints excluded: chain A residue 1264 THR Chi-restraints excluded: chain B residue 183 CYS Chi-restraints excluded: chain B residue 189 VAL Chi-restraints excluded: chain B residue 344 LEU Chi-restraints excluded: chain B residue 411 MET Chi-restraints excluded: chain B residue 413 THR Chi-restraints excluded: chain B residue 417 SER Chi-restraints excluded: chain B residue 479 ILE Chi-restraints excluded: chain B residue 581 LEU Chi-restraints excluded: chain B residue 619 SER Chi-restraints excluded: chain B residue 631 ILE Chi-restraints excluded: chain B residue 652 LEU Chi-restraints excluded: chain B residue 657 VAL Chi-restraints excluded: chain B residue 687 CYS Chi-restraints excluded: chain B residue 718 GLN Chi-restraints excluded: chain B residue 732 LEU Chi-restraints excluded: chain B residue 750 VAL Chi-restraints excluded: chain B residue 776 VAL Chi-restraints excluded: chain B residue 778 ASN Chi-restraints excluded: chain B residue 800 LEU Chi-restraints excluded: chain B residue 821 VAL Chi-restraints excluded: chain B residue 822 ILE Chi-restraints excluded: chain B residue 845 THR Chi-restraints excluded: chain B residue 847 VAL Chi-restraints excluded: chain B residue 895 LEU Chi-restraints excluded: chain B residue 925 CYS Chi-restraints excluded: chain B residue 928 VAL Chi-restraints excluded: chain B residue 994 MET Chi-restraints excluded: chain B residue 1079 ARG Chi-restraints excluded: chain B residue 1192 SER Chi-restraints excluded: chain B residue 1246 GLN Chi-restraints excluded: chain B residue 1253 LEU Chi-restraints excluded: chain B residue 1256 VAL Chi-restraints excluded: chain B residue 1264 THR Chi-restraints excluded: chain C residue 366 VAL Chi-restraints excluded: chain C residue 383 THR Chi-restraints excluded: chain C residue 469 LEU Chi-restraints excluded: chain C residue 523 MET Chi-restraints excluded: chain C residue 528 ASN Chi-restraints excluded: chain C residue 532 ILE Chi-restraints excluded: chain C residue 683 THR Chi-restraints excluded: chain C residue 687 CYS Chi-restraints excluded: chain C residue 702 LEU Chi-restraints excluded: chain C residue 719 ILE Chi-restraints excluded: chain C residue 758 THR Chi-restraints excluded: chain C residue 822 ILE Chi-restraints excluded: chain C residue 912 THR Chi-restraints excluded: chain C residue 930 THR Chi-restraints excluded: chain C residue 1182 VAL Chi-restraints excluded: chain C residue 1192 SER Chi-restraints excluded: chain C residue 1200 ILE Chi-restraints excluded: chain C residue 1229 VAL Chi-restraints excluded: chain C residue 1235 LEU Chi-restraints excluded: chain C residue 1239 ASP Chi-restraints excluded: chain D residue 247 LEU Chi-restraints excluded: chain D residue 255 LEU Chi-restraints excluded: chain D residue 276 VAL Chi-restraints excluded: chain D residue 279 ASP Chi-restraints excluded: chain D residue 331 ASN Chi-restraints excluded: chain D residue 366 VAL Chi-restraints excluded: chain D residue 460 SER Chi-restraints excluded: chain D residue 516 ILE Chi-restraints excluded: chain D residue 517 SER Chi-restraints excluded: chain D residue 572 SER Chi-restraints excluded: chain D residue 578 LEU Chi-restraints excluded: chain D residue 709 ILE Chi-restraints excluded: chain D residue 732 LEU Chi-restraints excluded: chain D residue 741 LEU Chi-restraints excluded: chain D residue 777 ASP Chi-restraints excluded: chain D residue 877 LEU Chi-restraints excluded: chain D residue 888 SER Chi-restraints excluded: chain D residue 895 LEU Chi-restraints excluded: chain D residue 928 VAL Chi-restraints excluded: chain D residue 967 GLU Chi-restraints excluded: chain D residue 981 ASP Chi-restraints excluded: chain D residue 1055 LEU Chi-restraints excluded: chain D residue 1064 ASP Chi-restraints excluded: chain D residue 1243 THR Chi-restraints excluded: chain D residue 1255 ASN Chi-restraints excluded: chain D residue 1274 VAL Chi-restraints excluded: chain E residue 244 THR Chi-restraints excluded: chain E residue 346 VAL Chi-restraints excluded: chain E residue 372 LEU Chi-restraints excluded: chain E residue 376 THR Chi-restraints excluded: chain E residue 383 THR Chi-restraints excluded: chain E residue 461 ILE Chi-restraints excluded: chain E residue 542 LEU Chi-restraints excluded: chain E residue 547 SER Chi-restraints excluded: chain E residue 581 LEU Chi-restraints excluded: chain E residue 587 ASP Chi-restraints excluded: chain E residue 604 VAL Chi-restraints excluded: chain E residue 619 SER Chi-restraints excluded: chain E residue 679 SER Chi-restraints excluded: chain E residue 698 ASP Chi-restraints excluded: chain E residue 719 ILE Chi-restraints excluded: chain E residue 756 ASP Chi-restraints excluded: chain E residue 758 THR Chi-restraints excluded: chain E residue 776 VAL Chi-restraints excluded: chain E residue 847 VAL Chi-restraints excluded: chain E residue 857 ILE Chi-restraints excluded: chain E residue 920 ARG Chi-restraints excluded: chain E residue 924 THR Chi-restraints excluded: chain E residue 1044 ASP Chi-restraints excluded: chain E residue 1105 GLU Chi-restraints excluded: chain E residue 1135 LEU Chi-restraints excluded: chain E residue 1174 SER Chi-restraints excluded: chain H residue 29 ASP Chi-restraints excluded: chain H residue 64 GLN Chi-restraints excluded: chain H residue 67 VAL Chi-restraints excluded: chain H residue 143 ILE Chi-restraints excluded: chain H residue 173 LEU Chi-restraints excluded: chain H residue 202 ASP Chi-restraints excluded: chain H residue 228 THR Chi-restraints excluded: chain H residue 235 LEU Chi-restraints excluded: chain H residue 238 LEU Chi-restraints excluded: chain H residue 285 LEU Chi-restraints excluded: chain H residue 316 ARG Chi-restraints excluded: chain H residue 351 VAL Chi-restraints excluded: chain H residue 771 TYR Chi-restraints excluded: chain H residue 796 ASP Chi-restraints excluded: chain I residue 12 SER Chi-restraints excluded: chain I residue 24 HIS Chi-restraints excluded: chain I residue 80 SER Chi-restraints excluded: chain I residue 98 LEU Chi-restraints excluded: chain I residue 109 ASP Chi-restraints excluded: chain I residue 125 SER Chi-restraints excluded: chain I residue 126 ASN Chi-restraints excluded: chain I residue 192 LEU Chi-restraints excluded: chain I residue 255 LEU Chi-restraints excluded: chain I residue 332 SER Chi-restraints excluded: chain I residue 351 VAL Chi-restraints excluded: chain I residue 377 LEU Chi-restraints excluded: chain I residue 521 HIS Chi-restraints excluded: chain I residue 578 VAL Chi-restraints excluded: chain I residue 616 ILE Chi-restraints excluded: chain I residue 781 GLU Chi-restraints excluded: chain I residue 799 ASN Chi-restraints excluded: chain J residue 12 SER Chi-restraints excluded: chain J residue 71 GLN Chi-restraints excluded: chain J residue 98 LEU Chi-restraints excluded: chain J residue 138 VAL Chi-restraints excluded: chain J residue 154 SER Chi-restraints excluded: chain J residue 155 GLN Chi-restraints excluded: chain J residue 164 LEU Chi-restraints excluded: chain J residue 228 THR Chi-restraints excluded: chain J residue 283 TYR Chi-restraints excluded: chain J residue 295 ASP Chi-restraints excluded: chain J residue 351 VAL Chi-restraints excluded: chain J residue 367 TYR Chi-restraints excluded: chain J residue 374 GLN Chi-restraints excluded: chain J residue 425 ASP Chi-restraints excluded: chain J residue 522 SER Chi-restraints excluded: chain J residue 578 VAL Chi-restraints excluded: chain J residue 606 THR Chi-restraints excluded: chain J residue 741 ILE Chi-restraints excluded: chain J residue 840 ILE Chi-restraints excluded: chain J residue 924 ILE Chi-restraints excluded: chain J residue 993 LEU Chi-restraints excluded: chain J residue 995 LEU Chi-restraints excluded: chain K residue 24 HIS Chi-restraints excluded: chain K residue 37 SER Chi-restraints excluded: chain K residue 69 ASP Chi-restraints excluded: chain K residue 109 ASP Chi-restraints excluded: chain K residue 146 LEU Chi-restraints excluded: chain K residue 351 VAL Chi-restraints excluded: chain K residue 420 LEU Chi-restraints excluded: chain K residue 521 HIS Chi-restraints excluded: chain K residue 522 SER Chi-restraints excluded: chain K residue 556 LYS Chi-restraints excluded: chain K residue 559 ILE Chi-restraints excluded: chain K residue 578 VAL Chi-restraints excluded: chain K residue 606 THR Chi-restraints excluded: chain K residue 691 LEU Chi-restraints excluded: chain K residue 736 ASN Chi-restraints excluded: chain K residue 837 LEU Chi-restraints excluded: chain K residue 840 ILE Chi-restraints excluded: chain K residue 924 ILE Chi-restraints excluded: chain K residue 1024 HIS Chi-restraints excluded: chain L residue 105 THR Chi-restraints excluded: chain L residue 109 ASP Chi-restraints excluded: chain L residue 131 ASP Chi-restraints excluded: chain L residue 133 LEU Chi-restraints excluded: chain L residue 153 LEU Chi-restraints excluded: chain L residue 217 SER Chi-restraints excluded: chain L residue 222 VAL Chi-restraints excluded: chain L residue 229 ASN Chi-restraints excluded: chain L residue 242 VAL Chi-restraints excluded: chain L residue 260 CYS Chi-restraints excluded: chain L residue 304 LEU Chi-restraints excluded: chain L residue 351 VAL Chi-restraints excluded: chain L residue 387 LEU Chi-restraints excluded: chain L residue 458 ASP Chi-restraints excluded: chain L residue 559 ILE Chi-restraints excluded: chain L residue 574 VAL Chi-restraints excluded: chain L residue 616 ILE Chi-restraints excluded: chain L residue 706 ILE Chi-restraints excluded: chain L residue 840 ILE Chi-restraints excluded: chain L residue 926 VAL Chi-restraints excluded: chain R residue 25 ASP Chi-restraints excluded: chain R residue 34 PHE Chi-restraints excluded: chain R residue 37 PHE Chi-restraints excluded: chain R residue 109 LEU Chi-restraints excluded: chain R residue 132 ILE Chi-restraints excluded: chain R residue 256 ILE Chi-restraints excluded: chain R residue 270 ILE Chi-restraints excluded: chain R residue 299 TRP Chi-restraints excluded: chain R residue 337 LYS Chi-restraints excluded: chain R residue 425 LEU Chi-restraints excluded: chain R residue 554 ASN Chi-restraints excluded: chain R residue 608 GLU Chi-restraints excluded: chain R residue 613 SER Chi-restraints excluded: chain R residue 631 SER Chi-restraints excluded: chain R residue 650 HIS Chi-restraints excluded: chain R residue 652 SER Chi-restraints excluded: chain R residue 666 SER Chi-restraints excluded: chain R residue 678 THR Chi-restraints excluded: chain R residue 728 ASN Chi-restraints excluded: chain R residue 739 ILE Chi-restraints excluded: chain R residue 760 ILE Chi-restraints excluded: chain R residue 863 LEU Chi-restraints excluded: chain R residue 869 SER Chi-restraints excluded: chain R residue 897 LEU Chi-restraints excluded: chain R residue 956 LYS Chi-restraints excluded: chain R residue 1045 SER Chi-restraints excluded: chain R residue 1077 LEU Chi-restraints excluded: chain R residue 1087 ASP Chi-restraints excluded: chain R residue 1094 SER Chi-restraints excluded: chain R residue 1131 LEU Chi-restraints excluded: chain R residue 1168 ASN Chi-restraints excluded: chain R residue 1207 LEU Chi-restraints excluded: chain R residue 1225 LEU Chi-restraints excluded: chain R residue 1236 VAL Chi-restraints excluded: chain U residue 58 ASP Chi-restraints excluded: chain U residue 217 VAL Chi-restraints excluded: chain U residue 307 VAL Chi-restraints excluded: chain U residue 335 ILE Chi-restraints excluded: chain U residue 352 LEU Chi-restraints excluded: chain U residue 417 SER Chi-restraints excluded: chain U residue 455 THR Chi-restraints excluded: chain U residue 473 LEU Chi-restraints excluded: chain U residue 475 ASP Chi-restraints excluded: chain U residue 534 LEU Chi-restraints excluded: chain U residue 568 PHE Chi-restraints excluded: chain U residue 597 CYS Chi-restraints excluded: chain U residue 610 ASP Chi-restraints excluded: chain U residue 667 VAL Chi-restraints excluded: chain U residue 669 VAL Chi-restraints excluded: chain U residue 681 VAL Chi-restraints excluded: chain U residue 690 ASN Chi-restraints excluded: chain U residue 695 LYS Chi-restraints excluded: chain a residue 224 ILE Chi-restraints excluded: chain a residue 285 PHE Chi-restraints excluded: chain a residue 305 VAL Chi-restraints excluded: chain a residue 406 MET Chi-restraints excluded: chain a residue 413 THR Chi-restraints excluded: chain a residue 528 ASN Chi-restraints excluded: chain a residue 543 LEU Chi-restraints excluded: chain a residue 657 VAL Chi-restraints excluded: chain a residue 661 THR Chi-restraints excluded: chain a residue 723 THR Chi-restraints excluded: chain a residue 809 MET Chi-restraints excluded: chain a residue 833 VAL Chi-restraints excluded: chain a residue 856 THR Chi-restraints excluded: chain a residue 858 THR Chi-restraints excluded: chain a residue 905 ILE Chi-restraints excluded: chain a residue 939 SER Chi-restraints excluded: chain a residue 948 TYR Chi-restraints excluded: chain a residue 1059 LEU Chi-restraints excluded: chain a residue 1199 ILE Chi-restraints excluded: chain a residue 1209 LEU Chi-restraints excluded: chain a residue 1247 LEU Chi-restraints excluded: chain a residue 1249 GLU Chi-restraints excluded: chain a residue 1260 TYR Chi-restraints excluded: chain b residue 190 LEU Chi-restraints excluded: chain b residue 255 LEU Chi-restraints excluded: chain b residue 262 LEU Chi-restraints excluded: chain b residue 305 VAL Chi-restraints excluded: chain b residue 315 ASP Chi-restraints excluded: chain b residue 366 VAL Chi-restraints excluded: chain b residue 391 LEU Chi-restraints excluded: chain b residue 444 MET Chi-restraints excluded: chain b residue 516 ILE Chi-restraints excluded: chain b residue 595 LEU Chi-restraints excluded: chain b residue 619 SER Chi-restraints excluded: chain b residue 657 VAL Chi-restraints excluded: chain b residue 723 THR Chi-restraints excluded: chain b residue 725 ASN Chi-restraints excluded: chain b residue 738 VAL Chi-restraints excluded: chain b residue 754 THR Chi-restraints excluded: chain b residue 755 LEU Chi-restraints excluded: chain b residue 886 LEU Chi-restraints excluded: chain b residue 905 ILE Chi-restraints excluded: chain b residue 938 ILE Chi-restraints excluded: chain b residue 987 LEU Chi-restraints excluded: chain b residue 1053 THR Chi-restraints excluded: chain b residue 1088 ASN Chi-restraints excluded: chain b residue 1093 MET Chi-restraints excluded: chain b residue 1141 MET Chi-restraints excluded: chain b residue 1182 VAL Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain c residue 246 GLN Chi-restraints excluded: chain c residue 252 THR Chi-restraints excluded: chain c residue 262 LEU Chi-restraints excluded: chain c residue 391 LEU Chi-restraints excluded: chain c residue 480 GLU Chi-restraints excluded: chain c residue 543 LEU Chi-restraints excluded: chain c residue 751 THR Chi-restraints excluded: chain c residue 755 LEU Chi-restraints excluded: chain c residue 858 THR Chi-restraints excluded: chain c residue 932 VAL Chi-restraints excluded: chain c residue 1093 MET Chi-restraints excluded: chain c residue 1118 ASN Chi-restraints excluded: chain c residue 1137 ILE Chi-restraints excluded: chain c residue 1182 VAL Chi-restraints excluded: chain c residue 1225 LYS Chi-restraints excluded: chain c residue 1247 LEU Chi-restraints excluded: chain c residue 1257 VAL Chi-restraints excluded: chain c residue 1267 ILE Chi-restraints excluded: chain c residue 1268 THR Chi-restraints excluded: chain d residue 191 PHE Chi-restraints excluded: chain d residue 196 LEU Chi-restraints excluded: chain d residue 238 ASP Chi-restraints excluded: chain d residue 256 VAL Chi-restraints excluded: chain d residue 280 VAL Chi-restraints excluded: chain d residue 294 SER Chi-restraints excluded: chain d residue 345 SER Chi-restraints excluded: chain d residue 361 MET Chi-restraints excluded: chain d residue 439 MET Chi-restraints excluded: chain d residue 505 MET Chi-restraints excluded: chain d residue 517 SER Chi-restraints excluded: chain d residue 610 ASP Chi-restraints excluded: chain d residue 723 THR Chi-restraints excluded: chain d residue 732 LEU Chi-restraints excluded: chain d residue 789 LEU Chi-restraints excluded: chain d residue 845 THR Chi-restraints excluded: chain d residue 894 ASP Chi-restraints excluded: chain d residue 930 THR Chi-restraints excluded: chain d residue 946 ASP Chi-restraints excluded: chain d residue 1024 VAL Chi-restraints excluded: chain d residue 1070 ASP Chi-restraints excluded: chain d residue 1088 ASN Chi-restraints excluded: chain d residue 1171 THR Chi-restraints excluded: chain d residue 1182 VAL Chi-restraints excluded: chain d residue 1209 LEU Chi-restraints excluded: chain d residue 1212 THR Chi-restraints excluded: chain d residue 1247 LEU Chi-restraints excluded: chain d residue 1249 GLU Chi-restraints excluded: chain d residue 1251 VAL Chi-restraints excluded: chain d residue 1268 THR Chi-restraints excluded: chain e residue 243 LYS Chi-restraints excluded: chain e residue 256 VAL Chi-restraints excluded: chain e residue 289 SER Chi-restraints excluded: chain e residue 390 ASN Chi-restraints excluded: chain e residue 505 MET Chi-restraints excluded: chain e residue 519 ILE Chi-restraints excluded: chain e residue 564 SER Chi-restraints excluded: chain e residue 566 SER Chi-restraints excluded: chain e residue 581 LEU Chi-restraints excluded: chain e residue 604 VAL Chi-restraints excluded: chain e residue 616 ASP Chi-restraints excluded: chain e residue 628 ASP Chi-restraints excluded: chain e residue 632 LEU Chi-restraints excluded: chain e residue 654 ASN Chi-restraints excluded: chain e residue 806 MET Chi-restraints excluded: chain e residue 905 ILE Chi-restraints excluded: chain e residue 1024 VAL Chi-restraints excluded: chain e residue 1035 TYR Chi-restraints excluded: chain e residue 1147 MET Chi-restraints excluded: chain e residue 1164 SER Chi-restraints excluded: chain e residue 1182 VAL Chi-restraints excluded: chain e residue 1187 ASP Chi-restraints excluded: chain e residue 1209 LEU Chi-restraints excluded: chain e residue 1212 THR Chi-restraints excluded: chain e residue 1239 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1811 random chunks: chunk 1627 optimal weight: 2.9990 chunk 1238 optimal weight: 9.9990 chunk 855 optimal weight: 7.9990 chunk 182 optimal weight: 8.9990 chunk 786 optimal weight: 30.0000 chunk 1106 optimal weight: 8.9990 chunk 1653 optimal weight: 9.9990 chunk 1750 optimal weight: 2.9990 chunk 863 optimal weight: 4.9990 chunk 1567 optimal weight: 0.7980 chunk 471 optimal weight: 7.9990 overall best weight: 3.9588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 109 GLN ** 2 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 146 ASN A 246 GLN A 390 ASN A 527 ASN A 710 HIS A1025 GLN A1123 ASN A1188 HIS ** B 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 441 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 558 ASN B 601 ASN ** B 778 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1036 ASN B1205 ASN ** C 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 375 HIS ** C 710 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C1000 GLN ** C1237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 331 ASN ** D 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 390 ASN ** D 502 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 528 ASN ** D 537 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 625 ASN ** D 671 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 749 ASN ** D1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1213 ASN ** D1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 441 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 502 ASN E 550 GLN ** E 812 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1123 ASN E1205 ASN H 64 GLN ** H 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 284 HIS H 313 GLN ** H 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 549 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 812 ASN I 71 GLN ** I 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 284 HIS I 419 GLN I 812 ASN ** J 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 214 HIS ** J 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 549 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 313 GLN ** K 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K1024 HIS L 64 GLN L 81 GLN ** L 313 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 549 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 542 HIS R 664 ASN R1195 HIS ** U 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 321 HIS U 664 HIS a1149 HIS ** b 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 375 HIS ** b 654 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 919 GLN ** b1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 278 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 415 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 524 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c1123 ASN ** c1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 704 GLN d 774 ASN ** d1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d1123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d1205 ASN e 230 HIS e 234 GLN e 382 HIS e 731 ASN e1054 HIS Total number of N/Q/H flips: 55 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8536 moved from start: 0.3397 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.072 147121 Z= 0.264 Angle : 0.642 13.495 201004 Z= 0.317 Chirality : 0.045 0.448 22779 Planarity : 0.005 0.093 26002 Dihedral : 5.050 41.091 19922 Min Nonbonded Distance : 2.083 Molprobity Statistics. All-atom Clashscore : 11.24 Ramachandran Plot: Outliers : 0.06 % Allowed : 6.07 % Favored : 93.87 % Rotamer: Outliers : 4.52 % Allowed : 15.89 % Favored : 79.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.08 % Cis-general : 0.00 % Twisted Proline : 0.16 % Twisted General : 0.04 % 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: -1.51 (0.06), residues: 18110 helix: 0.46 (0.07), residues: 6022 sheet: -1.61 (0.11), residues: 2104 loop : -1.84 (0.06), residues: 9984 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.001 TRP R 299 HIS 0.016 0.001 HIS D 360 PHE 0.020 0.001 PHE I 188 TYR 0.031 0.001 TYR H 25 ARG 0.011 0.000 ARG E 780 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36220 Ramachandran restraints generated. 18110 Oldfield, 0 Emsley, 18110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36220 Ramachandran restraints generated. 18110 Oldfield, 0 Emsley, 18110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3649 residues out of total 15916 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 719 poor density : 2930 time to evaluate : 12.267 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 63 GLN cc_start: 0.9032 (tp40) cc_final: 0.8763 (mm-40) REVERT: 1 99 ARG cc_start: 0.8444 (ttm110) cc_final: 0.8168 (mmm-85) REVERT: 2 64 LYS cc_start: 0.9115 (ttmt) cc_final: 0.8759 (ttmm) REVERT: 2 82 ASP cc_start: 0.8713 (p0) cc_final: 0.8268 (p0) REVERT: 2 84 ARG cc_start: 0.8675 (mtp180) cc_final: 0.8376 (tpp80) REVERT: 2 109 GLN cc_start: 0.8968 (tp40) cc_final: 0.8626 (tp40) REVERT: 3 53 TYR cc_start: 0.8486 (t80) cc_final: 0.7895 (t80) REVERT: 3 93 ASN cc_start: 0.9001 (t0) cc_final: 0.8743 (t0) REVERT: 3 147 GLN cc_start: 0.8585 (tm-30) cc_final: 0.8045 (tm-30) REVERT: 4 77 ASP cc_start: 0.8345 (p0) cc_final: 0.7953 (p0) REVERT: 4 107 LYS cc_start: 0.9227 (tppt) cc_final: 0.8788 (ptmt) REVERT: 5 78 GLU cc_start: 0.8397 (mp0) cc_final: 0.8178 (mp0) REVERT: 5 95 HIS cc_start: 0.7520 (t70) cc_final: 0.6317 (t70) REVERT: 5 99 ARG cc_start: 0.8427 (ttp-110) cc_final: 0.8034 (ttm-80) REVERT: 5 150 MET cc_start: 0.9061 (tpp) cc_final: 0.8858 (tpp) REVERT: A 244 THR cc_start: 0.9219 (m) cc_final: 0.8845 (p) REVERT: A 293 GLN cc_start: 0.8359 (mp10) cc_final: 0.8145 (mp10) REVERT: A 528 ASN cc_start: 0.7913 (t0) cc_final: 0.7277 (t0) REVERT: A 605 THR cc_start: 0.9011 (m) cc_final: 0.8662 (p) REVERT: A 655 MET cc_start: 0.8504 (mmm) cc_final: 0.8048 (mmm) REVERT: A 660 GLU cc_start: 0.6568 (tp30) cc_final: 0.5749 (tp30) REVERT: A 664 MET cc_start: 0.8717 (tpp) cc_final: 0.8447 (tpp) REVERT: A 846 MET cc_start: 0.8497 (tmm) cc_final: 0.8147 (tmm) REVERT: A 867 THR cc_start: 0.9479 (OUTLIER) cc_final: 0.9180 (m) REVERT: A 890 LYS cc_start: 0.9066 (pttp) cc_final: 0.8688 (ptpp) REVERT: A 906 TYR cc_start: 0.9006 (t80) cc_final: 0.8799 (t80) REVERT: A 1237 ASN cc_start: 0.8635 (t0) cc_final: 0.7877 (t0) REVERT: B 369 ASN cc_start: 0.8718 (m-40) cc_final: 0.8353 (t0) REVERT: B 444 MET cc_start: 0.8863 (mmt) cc_final: 0.8655 (mmt) REVERT: B 544 GLN cc_start: 0.8260 (tt0) cc_final: 0.7996 (tt0) REVERT: B 656 MET cc_start: 0.7802 (mtp) cc_final: 0.7464 (mtp) REVERT: B 778 ASN cc_start: 0.8565 (OUTLIER) cc_final: 0.8283 (t0) REVERT: B 800 LEU cc_start: 0.9559 (OUTLIER) cc_final: 0.9280 (mp) REVERT: B 855 ASP cc_start: 0.7785 (p0) cc_final: 0.7463 (p0) REVERT: B 878 ASP cc_start: 0.7338 (t0) cc_final: 0.6967 (t0) REVERT: C 182 GLN cc_start: 0.8065 (pt0) cc_final: 0.7564 (tt0) REVERT: C 620 VAL cc_start: 0.9026 (m) cc_final: 0.8789 (p) REVERT: C 625 ASN cc_start: 0.9143 (m-40) cc_final: 0.8533 (m110) REVERT: C 628 ASP cc_start: 0.8390 (m-30) cc_final: 0.8150 (m-30) REVERT: C 650 MET cc_start: 0.8621 (mmm) cc_final: 0.8224 (mmm) REVERT: C 702 LEU cc_start: 0.9359 (OUTLIER) cc_final: 0.9148 (mm) REVERT: C 925 CYS cc_start: 0.8197 (t) cc_final: 0.7949 (t) REVERT: C 948 TYR cc_start: 0.8112 (m-80) cc_final: 0.7281 (m-80) REVERT: C 1014 GLU cc_start: 0.4635 (mm-30) cc_final: 0.3060 (mm-30) REVERT: C 1029 GLU cc_start: 0.7791 (tt0) cc_final: 0.7577 (tt0) REVERT: C 1100 MET cc_start: 0.7548 (mmm) cc_final: 0.7012 (mmm) REVERT: C 1121 TYR cc_start: 0.8928 (t80) cc_final: 0.8519 (t80) REVERT: C 1152 ASP cc_start: 0.8575 (t0) cc_final: 0.8308 (t0) REVERT: D 554 THR cc_start: 0.9071 (p) cc_final: 0.8432 (t) REVERT: D 558 ASN cc_start: 0.8656 (m110) cc_final: 0.8211 (m-40) REVERT: D 650 MET cc_start: 0.8779 (mmm) cc_final: 0.8508 (mmt) REVERT: D 777 ASP cc_start: 0.8546 (OUTLIER) cc_final: 0.8340 (t0) REVERT: D 943 TYR cc_start: 0.8666 (m-80) cc_final: 0.8028 (m-80) REVERT: D 1014 GLU cc_start: 0.5594 (mm-30) cc_final: 0.3776 (mm-30) REVERT: D 1101 MET cc_start: 0.8350 (mmm) cc_final: 0.7241 (pmm) REVERT: D 1112 LEU cc_start: 0.8858 (tp) cc_final: 0.8493 (tp) REVERT: D 1171 THR cc_start: 0.8717 (m) cc_final: 0.8481 (p) REVERT: E 222 GLU cc_start: 0.9071 (tp30) cc_final: 0.8239 (tp30) REVERT: E 495 SER cc_start: 0.8919 (t) cc_final: 0.8653 (p) REVERT: E 544 GLN cc_start: 0.8973 (tm-30) cc_final: 0.8594 (tm-30) REVERT: E 558 ASN cc_start: 0.8865 (m-40) cc_final: 0.8608 (m110) REVERT: E 656 MET cc_start: 0.7554 (mtp) cc_final: 0.7268 (mtm) REVERT: E 818 GLU cc_start: 0.7860 (pp20) cc_final: 0.7582 (pp20) REVERT: E 920 ARG cc_start: 0.8949 (OUTLIER) cc_final: 0.8570 (tpt90) REVERT: E 978 ASP cc_start: 0.7491 (t0) cc_final: 0.7181 (t0) REVERT: E 1014 GLU cc_start: 0.5448 (mm-30) cc_final: 0.3631 (mm-30) REVERT: H 12 SER cc_start: 0.8505 (p) cc_final: 0.8068 (t) REVERT: H 19 GLU cc_start: 0.8198 (tt0) cc_final: 0.7445 (tp30) REVERT: H 72 LEU cc_start: 0.9539 (mm) cc_final: 0.9022 (tt) REVERT: H 131 ASP cc_start: 0.8039 (m-30) cc_final: 0.7708 (m-30) REVERT: H 142 MET cc_start: 0.8406 (mtp) cc_final: 0.8104 (mtp) REVERT: H 173 LEU cc_start: 0.9097 (OUTLIER) cc_final: 0.8837 (tt) REVERT: H 175 MET cc_start: 0.8843 (tpp) cc_final: 0.8498 (mmm) REVERT: H 262 GLU cc_start: 0.8985 (tp30) cc_final: 0.8702 (tp30) REVERT: H 299 TYR cc_start: 0.9086 (t80) cc_final: 0.8873 (t80) REVERT: H 375 LEU cc_start: 0.8516 (pt) cc_final: 0.8206 (pt) REVERT: H 639 MET cc_start: 0.6861 (ptp) cc_final: 0.6615 (ptp) REVERT: H 828 LEU cc_start: 0.8901 (OUTLIER) cc_final: 0.8345 (tm) REVERT: H 889 MET cc_start: 0.8872 (mmm) cc_final: 0.8564 (mmm) REVERT: H 901 MET cc_start: 0.8791 (pmm) cc_final: 0.8490 (ptp) REVERT: I 33 ASP cc_start: 0.8981 (m-30) cc_final: 0.8090 (m-30) REVERT: I 192 LEU cc_start: 0.8935 (OUTLIER) cc_final: 0.8672 (mp) REVERT: I 258 GLU cc_start: 0.7708 (tt0) cc_final: 0.7452 (tt0) REVERT: I 262 GLU cc_start: 0.8733 (tp30) cc_final: 0.8428 (tm-30) REVERT: I 464 ASP cc_start: 0.8750 (p0) cc_final: 0.8202 (p0) REVERT: I 719 MET cc_start: 0.8197 (ptp) cc_final: 0.7804 (ptt) REVERT: I 787 ILE cc_start: 0.9323 (OUTLIER) cc_final: 0.9021 (mm) REVERT: I 810 MET cc_start: 0.8413 (mtm) cc_final: 0.8062 (mtm) REVERT: I 828 LEU cc_start: 0.8461 (OUTLIER) cc_final: 0.7885 (tm) REVERT: J 81 GLN cc_start: 0.8594 (mp10) cc_final: 0.8358 (mp10) REVERT: J 86 MET cc_start: 0.9122 (tpp) cc_final: 0.8908 (tpp) REVERT: J 88 GLU cc_start: 0.8236 (tm-30) cc_final: 0.7897 (tp30) REVERT: J 142 MET cc_start: 0.8524 (mtt) cc_final: 0.8311 (mmt) REVERT: J 155 GLN cc_start: 0.9043 (OUTLIER) cc_final: 0.8548 (mt0) REVERT: J 174 GLN cc_start: 0.8740 (tt0) cc_final: 0.7944 (tt0) REVERT: J 175 MET cc_start: 0.8111 (mmm) cc_final: 0.7774 (mmm) REVERT: J 191 ASP cc_start: 0.8441 (p0) cc_final: 0.8194 (p0) REVERT: J 200 TYR cc_start: 0.8812 (m-80) cc_final: 0.8439 (m-80) REVERT: J 283 TYR cc_start: 0.8676 (OUTLIER) cc_final: 0.6363 (m-80) REVERT: J 290 GLN cc_start: 0.4502 (OUTLIER) cc_final: 0.3687 (mt0) REVERT: J 459 THR cc_start: 0.9046 (p) cc_final: 0.8744 (t) REVERT: J 525 ASP cc_start: 0.7094 (p0) cc_final: 0.6676 (p0) REVERT: J 526 GLN cc_start: 0.8181 (mt0) cc_final: 0.7961 (mt0) REVERT: J 706 ILE cc_start: 0.9140 (pt) cc_final: 0.8794 (pt) REVERT: J 769 LEU cc_start: 0.9070 (OUTLIER) cc_final: 0.8721 (pp) REVERT: J 835 LYS cc_start: 0.8466 (pttm) cc_final: 0.8182 (mtmm) REVERT: J 924 ILE cc_start: 0.9241 (OUTLIER) cc_final: 0.8835 (mm) REVERT: J 934 ARG cc_start: 0.8581 (mmm160) cc_final: 0.8370 (tpp80) REVERT: J 963 MET cc_start: 0.7636 (mmm) cc_final: 0.7043 (mmm) REVERT: K 23 ARG cc_start: 0.7938 (pmm-80) cc_final: 0.7709 (pmm-80) REVERT: K 142 MET cc_start: 0.8725 (mtt) cc_final: 0.8307 (mtp) REVERT: K 241 MET cc_start: 0.8029 (ppp) cc_final: 0.7709 (ppp) REVERT: K 253 ASP cc_start: 0.8259 (m-30) cc_final: 0.8042 (m-30) REVERT: K 413 MET cc_start: 0.9055 (tpt) cc_final: 0.8746 (tpp) REVERT: K 707 GLU cc_start: 0.8406 (pp20) cc_final: 0.8083 (pm20) REVERT: K 736 ASN cc_start: 0.8161 (OUTLIER) cc_final: 0.7930 (t0) REVERT: K 806 CYS cc_start: 0.8972 (m) cc_final: 0.8765 (m) REVERT: K 840 ILE cc_start: 0.9348 (OUTLIER) cc_final: 0.9123 (pp) REVERT: L 95 TYR cc_start: 0.8697 (m-80) cc_final: 0.8364 (m-10) REVERT: L 96 GLU cc_start: 0.9013 (mm-30) cc_final: 0.8810 (mm-30) REVERT: L 131 ASP cc_start: 0.8599 (OUTLIER) cc_final: 0.8379 (t70) REVERT: L 195 TYR cc_start: 0.8934 (p90) cc_final: 0.8628 (p90) REVERT: L 332 SER cc_start: 0.9443 (t) cc_final: 0.9175 (p) REVERT: L 420 LEU cc_start: 0.9300 (mt) cc_final: 0.9074 (tp) REVERT: L 453 LEU cc_start: 0.8576 (OUTLIER) cc_final: 0.8048 (mm) REVERT: L 464 ASP cc_start: 0.8609 (p0) cc_final: 0.8300 (p0) REVERT: L 559 ILE cc_start: 0.9410 (OUTLIER) cc_final: 0.9138 (tt) REVERT: R 44 LYS cc_start: 0.9146 (mtmm) cc_final: 0.8810 (mtmm) REVERT: R 117 GLU cc_start: 0.8118 (mm-30) cc_final: 0.7878 (mm-30) REVERT: R 120 GLU cc_start: 0.7125 (pp20) cc_final: 0.6919 (pp20) REVERT: R 121 ASN cc_start: 0.7959 (m-40) cc_final: 0.7605 (m-40) REVERT: R 139 ILE cc_start: 0.9520 (tp) cc_final: 0.9300 (tp) REVERT: R 153 LYS cc_start: 0.9039 (ttmm) cc_final: 0.8757 (tttt) REVERT: R 272 LYS cc_start: 0.9125 (mmtt) cc_final: 0.8820 (mmtp) REVERT: R 285 MET cc_start: 0.8587 (mmm) cc_final: 0.7965 (tmm) REVERT: R 304 SER cc_start: 0.9173 (p) cc_final: 0.8934 (p) REVERT: R 309 MET cc_start: 0.7907 (ttt) cc_final: 0.7264 (ttt) REVERT: R 515 MET cc_start: 0.7838 (ptp) cc_final: 0.7524 (mtm) REVERT: R 732 GLN cc_start: 0.8186 (tp40) cc_final: 0.7785 (tp40) REVERT: R 804 GLU cc_start: 0.8120 (tp30) cc_final: 0.7889 (tp30) REVERT: R 863 LEU cc_start: 0.8686 (OUTLIER) cc_final: 0.8211 (tm) REVERT: R 923 LYS cc_start: 0.8495 (pttm) cc_final: 0.8021 (tptt) REVERT: R 1035 ASP cc_start: 0.8640 (t0) cc_final: 0.7204 (t0) REVERT: R 1039 MET cc_start: 0.8460 (mtm) cc_final: 0.7664 (mtm) REVERT: R 1132 ARG cc_start: 0.7803 (ttt-90) cc_final: 0.7537 (ttt-90) REVERT: R 1182 ASP cc_start: 0.7589 (t0) cc_final: 0.7378 (t0) REVERT: R 1239 ASP cc_start: 0.8440 (t0) cc_final: 0.8127 (t0) REVERT: U 65 TYR cc_start: 0.7992 (m-80) cc_final: 0.7463 (m-80) REVERT: U 142 MET cc_start: 0.9032 (tpt) cc_final: 0.8598 (tpp) REVERT: U 252 GLN cc_start: 0.7539 (tm-30) cc_final: 0.6431 (tm-30) REVERT: U 256 ASP cc_start: 0.8238 (m-30) cc_final: 0.7346 (m-30) REVERT: U 306 ASP cc_start: 0.7651 (t0) cc_final: 0.7408 (t0) REVERT: U 350 TRP cc_start: 0.9078 (p-90) cc_final: 0.8614 (p-90) REVERT: U 399 MET cc_start: 0.9049 (tpp) cc_final: 0.8818 (tpp) REVERT: U 519 MET cc_start: 0.8490 (tpt) cc_final: 0.7431 (tpt) REVERT: U 532 SER cc_start: 0.9353 (m) cc_final: 0.8776 (t) REVERT: U 536 ASN cc_start: 0.8249 (m110) cc_final: 0.7335 (m110) REVERT: U 559 ARG cc_start: 0.7408 (tpp-160) cc_final: 0.7101 (tpp-160) REVERT: U 603 GLU cc_start: 0.8679 (tm-30) cc_final: 0.8472 (tm-30) REVERT: a 242 ARG cc_start: 0.7498 (ptm-80) cc_final: 0.6573 (ptm-80) REVERT: a 319 ASP cc_start: 0.7333 (t0) cc_final: 0.6959 (t0) REVERT: a 942 GLN cc_start: 0.7802 (mm-40) cc_final: 0.7582 (mm-40) REVERT: a 1056 TRP cc_start: 0.8212 (p-90) cc_final: 0.7734 (p-90) REVERT: a 1093 MET cc_start: 0.9036 (mmm) cc_final: 0.8667 (mmm) REVERT: a 1168 GLU cc_start: 0.7983 (mm-30) cc_final: 0.7713 (mm-30) REVERT: b 262 LEU cc_start: 0.9065 (OUTLIER) cc_final: 0.8622 (pp) REVERT: b 403 TYR cc_start: 0.8968 (m-10) cc_final: 0.8767 (m-80) REVERT: b 455 ASP cc_start: 0.7866 (p0) cc_final: 0.7530 (p0) REVERT: b 723 THR cc_start: 0.8485 (OUTLIER) cc_final: 0.8254 (p) REVERT: b 917 ASN cc_start: 0.8027 (m-40) cc_final: 0.7678 (m-40) REVERT: b 984 LEU cc_start: 0.8936 (tp) cc_final: 0.8650 (tp) REVERT: b 1015 MET cc_start: 0.7928 (ttm) cc_final: 0.7636 (ttt) REVERT: b 1093 MET cc_start: 0.8230 (OUTLIER) cc_final: 0.7051 (mtp) REVERT: b 1101 MET cc_start: 0.8823 (mmm) cc_final: 0.8042 (mmt) REVERT: b 1185 SER cc_start: 0.8651 (m) cc_final: 0.8370 (t) REVERT: c 335 PHE cc_start: 0.8771 (m-10) cc_final: 0.8486 (m-10) REVERT: c 386 THR cc_start: 0.8938 (m) cc_final: 0.8339 (p) REVERT: c 391 LEU cc_start: 0.8243 (OUTLIER) cc_final: 0.7671 (mt) REVERT: c 403 TYR cc_start: 0.8850 (m-10) cc_final: 0.8259 (m-10) REVERT: c 444 MET cc_start: 0.8095 (ttp) cc_final: 0.7029 (mmt) REVERT: c 502 ASN cc_start: 0.8778 (t0) cc_final: 0.6683 (t0) REVERT: c 558 ASN cc_start: 0.8735 (t0) cc_final: 0.8494 (t0) REVERT: c 650 MET cc_start: 0.8706 (mmm) cc_final: 0.8473 (tpp) REVERT: c 903 ASP cc_start: 0.8479 (t0) cc_final: 0.7991 (t0) REVERT: c 995 THR cc_start: 0.9134 (m) cc_final: 0.8876 (p) REVERT: c 1081 CYS cc_start: 0.7753 (p) cc_final: 0.7254 (p) REVERT: c 1101 MET cc_start: 0.8983 (mmm) cc_final: 0.8722 (mmt) REVERT: c 1118 ASN cc_start: 0.8349 (OUTLIER) cc_final: 0.7617 (p0) REVERT: c 1127 ASP cc_start: 0.8219 (m-30) cc_final: 0.7982 (m-30) REVERT: c 1206 ASP cc_start: 0.7890 (p0) cc_final: 0.7607 (p0) REVERT: d 403 TYR cc_start: 0.8577 (m-80) cc_final: 0.8319 (m-80) REVERT: d 503 ARG cc_start: 0.7756 (mtm-85) cc_final: 0.7390 (pmt-80) REVERT: d 975 THR cc_start: 0.9236 (m) cc_final: 0.9023 (p) REVERT: d 1124 GLN cc_start: 0.8527 (tp40) cc_final: 0.8125 (tm-30) REVERT: d 1203 GLU cc_start: 0.3869 (mm-30) cc_final: 0.1623 (mm-30) REVERT: d 1260 TYR cc_start: 0.8716 (m-80) cc_final: 0.8017 (m-80) REVERT: e 195 ASP cc_start: 0.8959 (t70) cc_final: 0.8535 (t70) REVERT: e 234 GLN cc_start: 0.8431 (OUTLIER) cc_final: 0.8219 (mm-40) REVERT: e 353 MET cc_start: 0.8813 (mmp) cc_final: 0.8288 (mmp) REVERT: e 370 LEU cc_start: 0.8854 (mt) cc_final: 0.8576 (mt) REVERT: e 444 MET cc_start: 0.8437 (ptp) cc_final: 0.7614 (mmt) REVERT: e 770 GLU cc_start: 0.8408 (tp30) cc_final: 0.8150 (mm-30) REVERT: e 825 MET cc_start: 0.8255 (mpp) cc_final: 0.7985 (mpp) REVERT: e 841 ASP cc_start: 0.7533 (t70) cc_final: 0.7256 (t0) REVERT: e 978 ASP cc_start: 0.8592 (t0) cc_final: 0.8369 (t70) REVERT: e 994 MET cc_start: 0.8239 (pp-130) cc_final: 0.7752 (pp-130) REVERT: e 1169 GLU cc_start: 0.7446 (tp30) cc_final: 0.6952 (tp30) REVERT: e 1203 GLU cc_start: 0.3171 (mm-30) cc_final: 0.1436 (mm-30) outliers start: 719 outliers final: 501 residues processed: 3354 average time/residue: 1.1767 time to fit residues: 7063.6961 Evaluate side-chains 3265 residues out of total 15916 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 529 poor density : 2736 time to evaluate : 12.047 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 68 SER Chi-restraints excluded: chain 1 residue 80 THR Chi-restraints excluded: chain 1 residue 94 GLU Chi-restraints excluded: chain 1 residue 121 THR Chi-restraints excluded: chain 1 residue 132 GLU Chi-restraints excluded: chain 1 residue 139 VAL Chi-restraints excluded: chain 1 residue 163 SER Chi-restraints excluded: chain 2 residue 42 THR Chi-restraints excluded: chain 2 residue 87 THR Chi-restraints excluded: chain 2 residue 152 THR Chi-restraints excluded: chain 3 residue 66 THR Chi-restraints excluded: chain 3 residue 80 THR Chi-restraints excluded: chain 3 residue 87 THR Chi-restraints excluded: chain 3 residue 92 VAL Chi-restraints excluded: chain 3 residue 121 THR Chi-restraints excluded: chain 3 residue 136 SER Chi-restraints excluded: chain 3 residue 164 LYS Chi-restraints excluded: chain 4 residue 103 ASP Chi-restraints excluded: chain 4 residue 121 THR Chi-restraints excluded: chain 5 residue 47 THR Chi-restraints excluded: chain 5 residue 59 ILE Chi-restraints excluded: chain 5 residue 80 THR Chi-restraints excluded: chain 5 residue 112 ASP Chi-restraints excluded: chain 5 residue 121 THR Chi-restraints excluded: chain 5 residue 127 ILE Chi-restraints excluded: chain 5 residue 139 VAL Chi-restraints excluded: chain 5 residue 151 SER Chi-restraints excluded: chain 5 residue 159 SER Chi-restraints excluded: chain A residue 210 THR Chi-restraints excluded: chain A residue 233 VAL Chi-restraints excluded: chain A residue 248 LEU Chi-restraints excluded: chain A residue 272 VAL Chi-restraints excluded: chain A residue 275 GLN Chi-restraints excluded: chain A residue 338 LEU Chi-restraints excluded: chain A residue 339 LEU Chi-restraints excluded: chain A residue 344 LEU Chi-restraints excluded: chain A residue 383 THR Chi-restraints excluded: chain A residue 431 VAL Chi-restraints excluded: chain A residue 445 SER Chi-restraints excluded: chain A residue 455 ASP Chi-restraints excluded: chain A residue 483 LEU Chi-restraints excluded: chain A residue 505 MET Chi-restraints excluded: chain A residue 535 VAL Chi-restraints excluded: chain A residue 547 SER Chi-restraints excluded: chain A residue 561 SER Chi-restraints excluded: chain A residue 595 LEU Chi-restraints excluded: chain A residue 707 GLU Chi-restraints excluded: chain A residue 708 ILE Chi-restraints excluded: chain A residue 723 THR Chi-restraints excluded: chain A residue 775 LEU Chi-restraints excluded: chain A residue 776 VAL Chi-restraints excluded: chain A residue 789 LEU Chi-restraints excluded: chain A residue 800 LEU Chi-restraints excluded: chain A residue 847 VAL Chi-restraints excluded: chain A residue 867 THR Chi-restraints excluded: chain A residue 886 LEU Chi-restraints excluded: chain A residue 925 CYS Chi-restraints excluded: chain A residue 926 GLU Chi-restraints excluded: chain A residue 945 VAL Chi-restraints excluded: chain A residue 967 GLU Chi-restraints excluded: chain A residue 982 MET Chi-restraints excluded: chain A residue 1181 MET Chi-restraints excluded: chain A residue 1182 VAL Chi-restraints excluded: chain A residue 1197 GLN Chi-restraints excluded: chain A residue 1230 GLU Chi-restraints excluded: chain A residue 1243 THR Chi-restraints excluded: chain A residue 1258 THR Chi-restraints excluded: chain A residue 1264 THR Chi-restraints excluded: chain B residue 183 CYS Chi-restraints excluded: chain B residue 189 VAL Chi-restraints excluded: chain B residue 344 LEU Chi-restraints excluded: chain B residue 411 MET Chi-restraints excluded: chain B residue 413 THR Chi-restraints excluded: chain B residue 417 SER Chi-restraints excluded: chain B residue 431 VAL Chi-restraints excluded: chain B residue 479 ILE Chi-restraints excluded: chain B residue 547 SER Chi-restraints excluded: chain B residue 563 VAL Chi-restraints excluded: chain B residue 581 LEU Chi-restraints excluded: chain B residue 619 SER Chi-restraints excluded: chain B residue 652 LEU Chi-restraints excluded: chain B residue 657 VAL Chi-restraints excluded: chain B residue 687 CYS Chi-restraints excluded: chain B residue 718 GLN Chi-restraints excluded: chain B residue 729 SER Chi-restraints excluded: chain B residue 732 LEU Chi-restraints excluded: chain B residue 750 VAL Chi-restraints excluded: chain B residue 776 VAL Chi-restraints excluded: chain B residue 778 ASN Chi-restraints excluded: chain B residue 800 LEU Chi-restraints excluded: chain B residue 817 VAL Chi-restraints excluded: chain B residue 821 VAL Chi-restraints excluded: chain B residue 845 THR Chi-restraints excluded: chain B residue 847 VAL Chi-restraints excluded: chain B residue 886 LEU Chi-restraints excluded: chain B residue 895 LEU Chi-restraints excluded: chain B residue 897 THR Chi-restraints excluded: chain B residue 928 VAL Chi-restraints excluded: chain B residue 988 LEU Chi-restraints excluded: chain B residue 994 MET Chi-restraints excluded: chain B residue 1079 ARG Chi-restraints excluded: chain B residue 1094 ILE Chi-restraints excluded: chain B residue 1192 SER Chi-restraints excluded: chain B residue 1239 ASP Chi-restraints excluded: chain B residue 1246 GLN Chi-restraints excluded: chain B residue 1253 LEU Chi-restraints excluded: chain B residue 1256 VAL Chi-restraints excluded: chain B residue 1264 THR Chi-restraints excluded: chain C residue 272 VAL Chi-restraints excluded: chain C residue 366 VAL Chi-restraints excluded: chain C residue 383 THR Chi-restraints excluded: chain C residue 469 LEU Chi-restraints excluded: chain C residue 523 MET Chi-restraints excluded: chain C residue 528 ASN Chi-restraints excluded: chain C residue 532 ILE Chi-restraints excluded: chain C residue 608 ILE Chi-restraints excluded: chain C residue 683 THR Chi-restraints excluded: chain C residue 687 CYS Chi-restraints excluded: chain C residue 702 LEU Chi-restraints excluded: chain C residue 719 ILE Chi-restraints excluded: chain C residue 758 THR Chi-restraints excluded: chain C residue 789 LEU Chi-restraints excluded: chain C residue 814 LEU Chi-restraints excluded: chain C residue 817 VAL Chi-restraints excluded: chain C residue 822 ILE Chi-restraints excluded: chain C residue 878 ASP Chi-restraints excluded: chain C residue 912 THR Chi-restraints excluded: chain C residue 930 THR Chi-restraints excluded: chain C residue 1037 LEU Chi-restraints excluded: chain C residue 1055 LEU Chi-restraints excluded: chain C residue 1101 MET Chi-restraints excluded: chain C residue 1182 VAL Chi-restraints excluded: chain C residue 1192 SER Chi-restraints excluded: chain C residue 1200 ILE Chi-restraints excluded: chain C residue 1229 VAL Chi-restraints excluded: chain C residue 1243 THR Chi-restraints excluded: chain D residue 247 LEU Chi-restraints excluded: chain D residue 255 LEU Chi-restraints excluded: chain D residue 276 VAL Chi-restraints excluded: chain D residue 279 ASP Chi-restraints excluded: chain D residue 366 VAL Chi-restraints excluded: chain D residue 460 SER Chi-restraints excluded: chain D residue 516 ILE Chi-restraints excluded: chain D residue 517 SER Chi-restraints excluded: chain D residue 572 SER Chi-restraints excluded: chain D residue 578 LEU Chi-restraints excluded: chain D residue 634 LEU Chi-restraints excluded: chain D residue 646 VAL Chi-restraints excluded: chain D residue 709 ILE Chi-restraints excluded: chain D residue 732 LEU Chi-restraints excluded: chain D residue 741 LEU Chi-restraints excluded: chain D residue 777 ASP Chi-restraints excluded: chain D residue 786 THR Chi-restraints excluded: chain D residue 877 LEU Chi-restraints excluded: chain D residue 878 ASP Chi-restraints excluded: chain D residue 888 SER Chi-restraints excluded: chain D residue 895 LEU Chi-restraints excluded: chain D residue 928 VAL Chi-restraints excluded: chain D residue 967 GLU Chi-restraints excluded: chain D residue 981 ASP Chi-restraints excluded: chain D residue 1053 THR Chi-restraints excluded: chain D residue 1055 LEU Chi-restraints excluded: chain D residue 1064 ASP Chi-restraints excluded: chain D residue 1182 VAL Chi-restraints excluded: chain D residue 1190 ILE Chi-restraints excluded: chain D residue 1243 THR Chi-restraints excluded: chain D residue 1255 ASN Chi-restraints excluded: chain D residue 1274 VAL Chi-restraints excluded: chain E residue 244 THR Chi-restraints excluded: chain E residue 262 LEU Chi-restraints excluded: chain E residue 346 VAL Chi-restraints excluded: chain E residue 372 LEU Chi-restraints excluded: chain E residue 376 THR Chi-restraints excluded: chain E residue 383 THR Chi-restraints excluded: chain E residue 455 ASP Chi-restraints excluded: chain E residue 461 ILE Chi-restraints excluded: chain E residue 480 GLU Chi-restraints excluded: chain E residue 542 LEU Chi-restraints excluded: chain E residue 543 LEU Chi-restraints excluded: chain E residue 547 SER Chi-restraints excluded: chain E residue 555 ILE Chi-restraints excluded: chain E residue 581 LEU Chi-restraints excluded: chain E residue 587 ASP Chi-restraints excluded: chain E residue 604 VAL Chi-restraints excluded: chain E residue 619 SER Chi-restraints excluded: chain E residue 626 LEU Chi-restraints excluded: chain E residue 698 ASP Chi-restraints excluded: chain E residue 708 ILE Chi-restraints excluded: chain E residue 719 ILE Chi-restraints excluded: chain E residue 756 ASP Chi-restraints excluded: chain E residue 758 THR Chi-restraints excluded: chain E residue 776 VAL Chi-restraints excluded: chain E residue 847 VAL Chi-restraints excluded: chain E residue 857 ILE Chi-restraints excluded: chain E residue 920 ARG Chi-restraints excluded: chain E residue 924 THR Chi-restraints excluded: chain E residue 988 LEU Chi-restraints excluded: chain E residue 989 SER Chi-restraints excluded: chain E residue 1044 ASP Chi-restraints excluded: chain E residue 1105 GLU Chi-restraints excluded: chain E residue 1135 LEU Chi-restraints excluded: chain E residue 1174 SER Chi-restraints excluded: chain E residue 1175 ILE Chi-restraints excluded: chain H residue 29 ASP Chi-restraints excluded: chain H residue 64 GLN Chi-restraints excluded: chain H residue 67 VAL Chi-restraints excluded: chain H residue 91 ARG Chi-restraints excluded: chain H residue 109 ASP Chi-restraints excluded: chain H residue 138 VAL Chi-restraints excluded: chain H residue 143 ILE Chi-restraints excluded: chain H residue 173 LEU Chi-restraints excluded: chain H residue 217 SER Chi-restraints excluded: chain H residue 228 THR Chi-restraints excluded: chain H residue 242 VAL Chi-restraints excluded: chain H residue 316 ARG Chi-restraints excluded: chain H residue 351 VAL Chi-restraints excluded: chain H residue 377 LEU Chi-restraints excluded: chain H residue 381 ILE Chi-restraints excluded: chain H residue 559 ILE Chi-restraints excluded: chain H residue 574 VAL Chi-restraints excluded: chain H residue 578 VAL Chi-restraints excluded: chain H residue 731 CYS Chi-restraints excluded: chain H residue 786 THR Chi-restraints excluded: chain H residue 796 ASP Chi-restraints excluded: chain H residue 828 LEU Chi-restraints excluded: chain H residue 942 ILE Chi-restraints excluded: chain H residue 982 VAL Chi-restraints excluded: chain H residue 1001 LEU Chi-restraints excluded: chain I residue 80 SER Chi-restraints excluded: chain I residue 98 LEU Chi-restraints excluded: chain I residue 109 ASP Chi-restraints excluded: chain I residue 125 SER Chi-restraints excluded: chain I residue 126 ASN Chi-restraints excluded: chain I residue 138 VAL Chi-restraints excluded: chain I residue 192 LEU Chi-restraints excluded: chain I residue 255 LEU Chi-restraints excluded: chain I residue 332 SER Chi-restraints excluded: chain I residue 341 GLU Chi-restraints excluded: chain I residue 351 VAL Chi-restraints excluded: chain I residue 377 LEU Chi-restraints excluded: chain I residue 521 HIS Chi-restraints excluded: chain I residue 578 VAL Chi-restraints excluded: chain I residue 586 ASP Chi-restraints excluded: chain I residue 588 LEU Chi-restraints excluded: chain I residue 606 THR Chi-restraints excluded: chain I residue 648 ASN Chi-restraints excluded: chain I residue 787 ILE Chi-restraints excluded: chain I residue 799 ASN Chi-restraints excluded: chain I residue 828 LEU Chi-restraints excluded: chain J residue 12 SER Chi-restraints excluded: chain J residue 71 GLN Chi-restraints excluded: chain J residue 93 LEU Chi-restraints excluded: chain J residue 98 LEU Chi-restraints excluded: chain J residue 109 ASP Chi-restraints excluded: chain J residue 111 VAL Chi-restraints excluded: chain J residue 138 VAL Chi-restraints excluded: chain J residue 155 GLN Chi-restraints excluded: chain J residue 215 ASP Chi-restraints excluded: chain J residue 224 TYR Chi-restraints excluded: chain J residue 228 THR Chi-restraints excluded: chain J residue 283 TYR Chi-restraints excluded: chain J residue 290 GLN Chi-restraints excluded: chain J residue 295 ASP Chi-restraints excluded: chain J residue 351 VAL Chi-restraints excluded: chain J residue 367 TYR Chi-restraints excluded: chain J residue 374 GLN Chi-restraints excluded: chain J residue 381 ILE Chi-restraints excluded: chain J residue 425 ASP Chi-restraints excluded: chain J residue 453 LEU Chi-restraints excluded: chain J residue 559 ILE Chi-restraints excluded: chain J residue 741 ILE Chi-restraints excluded: chain J residue 769 LEU Chi-restraints excluded: chain J residue 840 ILE Chi-restraints excluded: chain J residue 924 ILE Chi-restraints excluded: chain J residue 993 LEU Chi-restraints excluded: chain J residue 995 LEU Chi-restraints excluded: chain K residue 24 HIS Chi-restraints excluded: chain K residue 69 ASP Chi-restraints excluded: chain K residue 109 ASP Chi-restraints excluded: chain K residue 146 LEU Chi-restraints excluded: chain K residue 162 GLU Chi-restraints excluded: chain K residue 213 THR Chi-restraints excluded: chain K residue 283 TYR Chi-restraints excluded: chain K residue 351 VAL Chi-restraints excluded: chain K residue 420 LEU Chi-restraints excluded: chain K residue 521 HIS Chi-restraints excluded: chain K residue 522 SER Chi-restraints excluded: chain K residue 556 LYS Chi-restraints excluded: chain K residue 559 ILE Chi-restraints excluded: chain K residue 574 VAL Chi-restraints excluded: chain K residue 578 VAL Chi-restraints excluded: chain K residue 606 THR Chi-restraints excluded: chain K residue 691 LEU Chi-restraints excluded: chain K residue 736 ASN Chi-restraints excluded: chain K residue 837 LEU Chi-restraints excluded: chain K residue 840 ILE Chi-restraints excluded: chain K residue 1024 HIS Chi-restraints excluded: chain L residue 105 THR Chi-restraints excluded: chain L residue 109 ASP Chi-restraints excluded: chain L residue 125 SER Chi-restraints excluded: chain L residue 131 ASP Chi-restraints excluded: chain L residue 133 LEU Chi-restraints excluded: chain L residue 217 SER Chi-restraints excluded: chain L residue 222 VAL Chi-restraints excluded: chain L residue 229 ASN Chi-restraints excluded: chain L residue 242 VAL Chi-restraints excluded: chain L residue 260 CYS Chi-restraints excluded: chain L residue 304 LEU Chi-restraints excluded: chain L residue 351 VAL Chi-restraints excluded: chain L residue 387 LEU Chi-restraints excluded: chain L residue 453 LEU Chi-restraints excluded: chain L residue 458 ASP Chi-restraints excluded: chain L residue 559 ILE Chi-restraints excluded: chain L residue 574 VAL Chi-restraints excluded: chain L residue 606 THR Chi-restraints excluded: chain L residue 616 ILE Chi-restraints excluded: chain L residue 706 ILE Chi-restraints excluded: chain L residue 799 ASN Chi-restraints excluded: chain R residue 25 ASP Chi-restraints excluded: chain R residue 34 PHE Chi-restraints excluded: chain R residue 37 PHE Chi-restraints excluded: chain R residue 109 LEU Chi-restraints excluded: chain R residue 132 ILE Chi-restraints excluded: chain R residue 256 ILE Chi-restraints excluded: chain R residue 270 ILE Chi-restraints excluded: chain R residue 299 TRP Chi-restraints excluded: chain R residue 425 LEU Chi-restraints excluded: chain R residue 554 ASN Chi-restraints excluded: chain R residue 570 LEU Chi-restraints excluded: chain R residue 579 ASN Chi-restraints excluded: chain R residue 599 LEU Chi-restraints excluded: chain R residue 608 GLU Chi-restraints excluded: chain R residue 613 SER Chi-restraints excluded: chain R residue 631 SER Chi-restraints excluded: chain R residue 650 HIS Chi-restraints excluded: chain R residue 652 SER Chi-restraints excluded: chain R residue 678 THR Chi-restraints excluded: chain R residue 728 ASN Chi-restraints excluded: chain R residue 739 ILE Chi-restraints excluded: chain R residue 741 ASP Chi-restraints excluded: chain R residue 760 ILE Chi-restraints excluded: chain R residue 778 THR Chi-restraints excluded: chain R residue 863 LEU Chi-restraints excluded: chain R residue 884 ASP Chi-restraints excluded: chain R residue 956 LYS Chi-restraints excluded: chain R residue 1045 SER Chi-restraints excluded: chain R residue 1070 SER Chi-restraints excluded: chain R residue 1077 LEU Chi-restraints excluded: chain R residue 1087 ASP Chi-restraints excluded: chain R residue 1094 SER Chi-restraints excluded: chain R residue 1168 ASN Chi-restraints excluded: chain R residue 1194 LYS Chi-restraints excluded: chain R residue 1207 LEU Chi-restraints excluded: chain R residue 1209 THR Chi-restraints excluded: chain R residue 1210 ASP Chi-restraints excluded: chain R residue 1225 LEU Chi-restraints excluded: chain R residue 1236 VAL Chi-restraints excluded: chain U residue 11 ASP Chi-restraints excluded: chain U residue 34 ASP Chi-restraints excluded: chain U residue 63 LEU Chi-restraints excluded: chain U residue 83 LEU Chi-restraints excluded: chain U residue 128 SER Chi-restraints excluded: chain U residue 217 VAL Chi-restraints excluded: chain U residue 226 ILE Chi-restraints excluded: chain U residue 307 VAL Chi-restraints excluded: chain U residue 322 THR Chi-restraints excluded: chain U residue 335 ILE Chi-restraints excluded: chain U residue 352 LEU Chi-restraints excluded: chain U residue 359 ASP Chi-restraints excluded: chain U residue 455 THR Chi-restraints excluded: chain U residue 473 LEU Chi-restraints excluded: chain U residue 475 ASP Chi-restraints excluded: chain U residue 486 VAL Chi-restraints excluded: chain U residue 568 PHE Chi-restraints excluded: chain U residue 578 MET Chi-restraints excluded: chain U residue 591 LEU Chi-restraints excluded: chain U residue 597 CYS Chi-restraints excluded: chain U residue 610 ASP Chi-restraints excluded: chain U residue 618 ILE Chi-restraints excluded: chain U residue 667 VAL Chi-restraints excluded: chain U residue 669 VAL Chi-restraints excluded: chain U residue 681 VAL Chi-restraints excluded: chain U residue 695 LYS Chi-restraints excluded: chain a residue 196 LEU Chi-restraints excluded: chain a residue 224 ILE Chi-restraints excluded: chain a residue 305 VAL Chi-restraints excluded: chain a residue 413 THR Chi-restraints excluded: chain a residue 480 GLU Chi-restraints excluded: chain a residue 543 LEU Chi-restraints excluded: chain a residue 661 THR Chi-restraints excluded: chain a residue 723 THR Chi-restraints excluded: chain a residue 809 MET Chi-restraints excluded: chain a residue 833 VAL Chi-restraints excluded: chain a residue 856 THR Chi-restraints excluded: chain a residue 858 THR Chi-restraints excluded: chain a residue 867 THR Chi-restraints excluded: chain a residue 875 LEU Chi-restraints excluded: chain a residue 905 ILE Chi-restraints excluded: chain a residue 908 MET Chi-restraints excluded: chain a residue 939 SER Chi-restraints excluded: chain a residue 948 TYR Chi-restraints excluded: chain a residue 1059 LEU Chi-restraints excluded: chain a residue 1118 ASN Chi-restraints excluded: chain a residue 1189 ASP Chi-restraints excluded: chain a residue 1199 ILE Chi-restraints excluded: chain a residue 1209 LEU Chi-restraints excluded: chain a residue 1211 CYS Chi-restraints excluded: chain a residue 1247 LEU Chi-restraints excluded: chain a residue 1249 GLU Chi-restraints excluded: chain a residue 1250 VAL Chi-restraints excluded: chain a residue 1260 TYR Chi-restraints excluded: chain b residue 190 LEU Chi-restraints excluded: chain b residue 224 ILE Chi-restraints excluded: chain b residue 255 LEU Chi-restraints excluded: chain b residue 262 LEU Chi-restraints excluded: chain b residue 315 ASP Chi-restraints excluded: chain b residue 366 VAL Chi-restraints excluded: chain b residue 391 LEU Chi-restraints excluded: chain b residue 491 VAL Chi-restraints excluded: chain b residue 516 ILE Chi-restraints excluded: chain b residue 595 LEU Chi-restraints excluded: chain b residue 619 SER Chi-restraints excluded: chain b residue 657 VAL Chi-restraints excluded: chain b residue 723 THR Chi-restraints excluded: chain b residue 725 ASN Chi-restraints excluded: chain b residue 738 VAL Chi-restraints excluded: chain b residue 743 ILE Chi-restraints excluded: chain b residue 754 THR Chi-restraints excluded: chain b residue 755 LEU Chi-restraints excluded: chain b residue 790 VAL Chi-restraints excluded: chain b residue 822 ILE Chi-restraints excluded: chain b residue 886 LEU Chi-restraints excluded: chain b residue 905 ILE Chi-restraints excluded: chain b residue 938 ILE Chi-restraints excluded: chain b residue 948 TYR Chi-restraints excluded: chain b residue 987 LEU Chi-restraints excluded: chain b residue 988 LEU Chi-restraints excluded: chain b residue 1053 THR Chi-restraints excluded: chain b residue 1088 ASN Chi-restraints excluded: chain b residue 1093 MET Chi-restraints excluded: chain b residue 1141 MET Chi-restraints excluded: chain b residue 1182 VAL Chi-restraints excluded: chain c residue 262 LEU Chi-restraints excluded: chain c residue 391 LEU Chi-restraints excluded: chain c residue 480 GLU Chi-restraints excluded: chain c residue 543 LEU Chi-restraints excluded: chain c residue 636 LEU Chi-restraints excluded: chain c residue 640 THR Chi-restraints excluded: chain c residue 751 THR Chi-restraints excluded: chain c residue 858 THR Chi-restraints excluded: chain c residue 862 LEU Chi-restraints excluded: chain c residue 932 VAL Chi-restraints excluded: chain c residue 1040 ILE Chi-restraints excluded: chain c residue 1093 MET Chi-restraints excluded: chain c residue 1118 ASN Chi-restraints excluded: chain c residue 1137 ILE Chi-restraints excluded: chain c residue 1182 VAL Chi-restraints excluded: chain c residue 1186 SER Chi-restraints excluded: chain c residue 1225 LYS Chi-restraints excluded: chain c residue 1247 LEU Chi-restraints excluded: chain c residue 1257 VAL Chi-restraints excluded: chain c residue 1267 ILE Chi-restraints excluded: chain c residue 1268 THR Chi-restraints excluded: chain c residue 1270 VAL Chi-restraints excluded: chain c residue 1271 VAL Chi-restraints excluded: chain d residue 191 PHE Chi-restraints excluded: chain d residue 196 LEU Chi-restraints excluded: chain d residue 238 ASP Chi-restraints excluded: chain d residue 256 VAL Chi-restraints excluded: chain d residue 280 VAL Chi-restraints excluded: chain d residue 294 SER Chi-restraints excluded: chain d residue 332 ILE Chi-restraints excluded: chain d residue 341 THR Chi-restraints excluded: chain d residue 345 SER Chi-restraints excluded: chain d residue 361 MET Chi-restraints excluded: chain d residue 393 SER Chi-restraints excluded: chain d residue 439 MET Chi-restraints excluded: chain d residue 505 MET Chi-restraints excluded: chain d residue 517 SER Chi-restraints excluded: chain d residue 610 ASP Chi-restraints excluded: chain d residue 723 THR Chi-restraints excluded: chain d residue 732 LEU Chi-restraints excluded: chain d residue 788 SER Chi-restraints excluded: chain d residue 789 LEU Chi-restraints excluded: chain d residue 894 ASP Chi-restraints excluded: chain d residue 930 THR Chi-restraints excluded: chain d residue 946 ASP Chi-restraints excluded: chain d residue 984 LEU Chi-restraints excluded: chain d residue 987 LEU Chi-restraints excluded: chain d residue 1024 VAL Chi-restraints excluded: chain d residue 1065 LEU Chi-restraints excluded: chain d residue 1070 ASP Chi-restraints excluded: chain d residue 1141 MET Chi-restraints excluded: chain d residue 1171 THR Chi-restraints excluded: chain d residue 1182 VAL Chi-restraints excluded: chain d residue 1212 THR Chi-restraints excluded: chain d residue 1247 LEU Chi-restraints excluded: chain d residue 1251 VAL Chi-restraints excluded: chain d residue 1268 THR Chi-restraints excluded: chain e residue 224 ILE Chi-restraints excluded: chain e residue 234 GLN Chi-restraints excluded: chain e residue 243 LYS Chi-restraints excluded: chain e residue 256 VAL Chi-restraints excluded: chain e residue 289 SER Chi-restraints excluded: chain e residue 344 LEU Chi-restraints excluded: chain e residue 390 ASN Chi-restraints excluded: chain e residue 505 MET Chi-restraints excluded: chain e residue 519 ILE Chi-restraints excluded: chain e residue 566 SER Chi-restraints excluded: chain e residue 581 LEU Chi-restraints excluded: chain e residue 604 VAL Chi-restraints excluded: chain e residue 628 ASP Chi-restraints excluded: chain e residue 632 LEU Chi-restraints excluded: chain e residue 666 ASN Chi-restraints excluded: chain e residue 686 ARG Chi-restraints excluded: chain e residue 806 MET Chi-restraints excluded: chain e residue 905 ILE Chi-restraints excluded: chain e residue 1024 VAL Chi-restraints excluded: chain e residue 1035 TYR Chi-restraints excluded: chain e residue 1141 MET Chi-restraints excluded: chain e residue 1147 MET Chi-restraints excluded: chain e residue 1164 SER Chi-restraints excluded: chain e residue 1182 VAL Chi-restraints excluded: chain e residue 1187 ASP Chi-restraints excluded: chain e residue 1209 LEU Chi-restraints excluded: chain e residue 1212 THR Chi-restraints excluded: chain e residue 1216 SER Chi-restraints excluded: chain e residue 1239 ASP Chi-restraints excluded: chain e residue 1272 MET Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1811 random chunks: chunk 1457 optimal weight: 6.9990 chunk 993 optimal weight: 9.9990 chunk 25 optimal weight: 6.9990 chunk 1303 optimal weight: 9.9990 chunk 722 optimal weight: 9.9990 chunk 1493 optimal weight: 5.9990 chunk 1210 optimal weight: 9.9990 chunk 2 optimal weight: 0.9980 chunk 893 optimal weight: 7.9990 chunk 1571 optimal weight: 10.0000 chunk 441 optimal weight: 0.9990 overall best weight: 4.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 2 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 119 GLN 4 146 ASN A 246 GLN ** A 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 502 ASN ** A 746 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1123 ASN ** A1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 441 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 601 ASN ** B 778 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 230 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 710 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 759 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 331 ASN ** D 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 502 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 528 ASN ** D 537 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 671 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 749 ASN D 774 ASN ** D1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1213 ASN ** D1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 441 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 550 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 625 ASN ** E 654 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 812 GLN H 64 GLN H 284 HIS H 333 GLN ** H 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 549 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 812 ASN I 117 ASN I 127 GLN ** I 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 240 GLN I 713 ASN I 925 GLN ** J 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 549 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 617 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 313 GLN ** K 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K1024 HIS ** L 313 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 549 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 812 ASN ** R 241 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 542 HIS R 820 GLN R1262 GLN ** U 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 342 GLN U 529 HIS ** a 527 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 654 ASN ** b1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 249 HIS ** c 278 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 415 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 524 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 731 ASN ** d 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 704 GLN d 774 ASN ** d1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 234 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 558 ASN ** e 654 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 36 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8557 moved from start: 0.3641 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.066 147121 Z= 0.285 Angle : 0.647 13.759 201004 Z= 0.318 Chirality : 0.045 0.243 22779 Planarity : 0.004 0.092 26002 Dihedral : 4.974 41.110 19922 Min Nonbonded Distance : 2.086 Molprobity Statistics. All-atom Clashscore : 11.62 Ramachandran Plot: Outliers : 0.07 % Allowed : 6.23 % Favored : 93.70 % Rotamer: Outliers : 4.67 % Allowed : 16.75 % Favored : 78.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.08 % Cis-general : 0.00 % Twisted Proline : 0.16 % Twisted General : 0.04 % 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: -1.25 (0.06), residues: 18110 helix: 0.74 (0.07), residues: 6024 sheet: -1.46 (0.11), residues: 2041 loop : -1.74 (0.06), residues: 10045 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.001 TRP R 299 HIS 0.017 0.001 HIS K1024 PHE 0.031 0.001 PHE R1089 TYR 0.030 0.001 TYR I 200 ARG 0.010 0.000 ARG I 8 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36220 Ramachandran restraints generated. 18110 Oldfield, 0 Emsley, 18110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36220 Ramachandran restraints generated. 18110 Oldfield, 0 Emsley, 18110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3563 residues out of total 15916 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 743 poor density : 2820 time to evaluate : 12.249 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 2 64 LYS cc_start: 0.9132 (ttmt) cc_final: 0.8745 (ttmm) REVERT: 2 82 ASP cc_start: 0.8693 (p0) cc_final: 0.8335 (p0) REVERT: 2 84 ARG cc_start: 0.8666 (mtp180) cc_final: 0.8373 (tpp80) REVERT: 2 109 GLN cc_start: 0.8964 (tp40) cc_final: 0.8605 (tp40) REVERT: 3 93 ASN cc_start: 0.9028 (t0) cc_final: 0.8761 (t0) REVERT: 3 147 GLN cc_start: 0.8619 (tm-30) cc_final: 0.8073 (tm-30) REVERT: 4 53 TYR cc_start: 0.8289 (t80) cc_final: 0.7886 (t80) REVERT: 4 77 ASP cc_start: 0.8369 (p0) cc_final: 0.7974 (p0) REVERT: 4 107 LYS cc_start: 0.9217 (tppt) cc_final: 0.8793 (ptmt) REVERT: 5 78 GLU cc_start: 0.8406 (mp0) cc_final: 0.8180 (mp0) REVERT: 5 95 HIS cc_start: 0.7570 (t70) cc_final: 0.6295 (t70) REVERT: 5 99 ARG cc_start: 0.8432 (ttp-110) cc_final: 0.8027 (ttm-80) REVERT: 5 100 ASP cc_start: 0.8495 (m-30) cc_final: 0.8156 (m-30) REVERT: 5 138 ASN cc_start: 0.9100 (t0) cc_final: 0.8668 (t0) REVERT: 5 150 MET cc_start: 0.9060 (tpp) cc_final: 0.8714 (tpp) REVERT: A 234 GLN cc_start: 0.7922 (OUTLIER) cc_final: 0.7580 (mm-40) REVERT: A 244 THR cc_start: 0.9198 (m) cc_final: 0.8807 (p) REVERT: A 528 ASN cc_start: 0.8045 (t0) cc_final: 0.7686 (t0) REVERT: A 605 THR cc_start: 0.9033 (m) cc_final: 0.8635 (p) REVERT: A 660 GLU cc_start: 0.6669 (tp30) cc_final: 0.6324 (tp30) REVERT: A 664 MET cc_start: 0.8734 (tpp) cc_final: 0.8449 (tpp) REVERT: A 846 MET cc_start: 0.8528 (tmm) cc_final: 0.8289 (tmm) REVERT: A 867 THR cc_start: 0.9515 (OUTLIER) cc_final: 0.9230 (m) REVERT: A 890 LYS cc_start: 0.9059 (pttp) cc_final: 0.8666 (ptpp) REVERT: A 906 TYR cc_start: 0.9055 (t80) cc_final: 0.8855 (t80) REVERT: A 956 ARG cc_start: 0.8173 (mmm-85) cc_final: 0.7950 (mmm-85) REVERT: A 1237 ASN cc_start: 0.8660 (t0) cc_final: 0.7837 (t0) REVERT: A 1247 LEU cc_start: 0.8876 (OUTLIER) cc_final: 0.8676 (tm) REVERT: B 544 GLN cc_start: 0.8409 (tt0) cc_final: 0.8094 (tt0) REVERT: B 660 GLU cc_start: 0.7946 (pm20) cc_final: 0.7727 (pm20) REVERT: B 778 ASN cc_start: 0.8584 (OUTLIER) cc_final: 0.8302 (t0) REVERT: B 800 LEU cc_start: 0.9557 (OUTLIER) cc_final: 0.9270 (mp) REVERT: B 855 ASP cc_start: 0.7866 (p0) cc_final: 0.7530 (p0) REVERT: B 878 ASP cc_start: 0.7360 (t0) cc_final: 0.6999 (t0) REVERT: B 978 ASP cc_start: 0.8141 (t0) cc_final: 0.7941 (t0) REVERT: C 182 GLN cc_start: 0.8105 (pt0) cc_final: 0.7432 (tt0) REVERT: C 620 VAL cc_start: 0.9020 (m) cc_final: 0.8775 (p) REVERT: C 628 ASP cc_start: 0.8433 (m-30) cc_final: 0.8169 (m-30) REVERT: C 948 TYR cc_start: 0.8153 (m-80) cc_final: 0.7269 (m-80) REVERT: C 1014 GLU cc_start: 0.5056 (mm-30) cc_final: 0.3560 (mm-30) REVERT: C 1029 GLU cc_start: 0.7803 (tt0) cc_final: 0.7586 (tt0) REVERT: C 1101 MET cc_start: 0.6321 (OUTLIER) cc_final: 0.5865 (pmm) REVERT: C 1121 TYR cc_start: 0.8940 (t80) cc_final: 0.8540 (t80) REVERT: C 1152 ASP cc_start: 0.8591 (t0) cc_final: 0.8347 (t0) REVERT: D 650 MET cc_start: 0.8870 (mmm) cc_final: 0.8637 (mmm) REVERT: D 791 SER cc_start: 0.8986 (m) cc_final: 0.8724 (p) REVERT: D 943 TYR cc_start: 0.8681 (m-80) cc_final: 0.8078 (m-80) REVERT: D 1014 GLU cc_start: 0.5676 (mm-30) cc_final: 0.3946 (mm-30) REVERT: D 1101 MET cc_start: 0.8220 (mmm) cc_final: 0.7340 (pmm) REVERT: D 1112 LEU cc_start: 0.8805 (tp) cc_final: 0.8427 (tp) REVERT: D 1171 THR cc_start: 0.8750 (m) cc_final: 0.8440 (p) REVERT: E 222 GLU cc_start: 0.9045 (tp30) cc_final: 0.8236 (tp30) REVERT: E 240 GLU cc_start: 0.7823 (mt-10) cc_final: 0.7550 (mt-10) REVERT: E 495 SER cc_start: 0.8958 (t) cc_final: 0.8703 (p) REVERT: E 544 GLN cc_start: 0.9007 (tm-30) cc_final: 0.8597 (tm-30) REVERT: E 558 ASN cc_start: 0.8862 (m-40) cc_final: 0.8611 (m110) REVERT: E 818 GLU cc_start: 0.7772 (pp20) cc_final: 0.7549 (pp20) REVERT: E 920 ARG cc_start: 0.8966 (OUTLIER) cc_final: 0.8643 (tpt90) REVERT: E 978 ASP cc_start: 0.7676 (t0) cc_final: 0.7398 (t0) REVERT: E 1014 GLU cc_start: 0.5333 (mm-30) cc_final: 0.3505 (mm-30) REVERT: E 1087 MET cc_start: 0.8117 (OUTLIER) cc_final: 0.7541 (tmm) REVERT: H 12 SER cc_start: 0.8494 (p) cc_final: 0.8066 (t) REVERT: H 19 GLU cc_start: 0.8167 (tt0) cc_final: 0.7339 (tp30) REVERT: H 72 LEU cc_start: 0.9540 (mm) cc_final: 0.8999 (tt) REVERT: H 131 ASP cc_start: 0.7816 (m-30) cc_final: 0.7452 (m-30) REVERT: H 142 MET cc_start: 0.8423 (mtp) cc_final: 0.8124 (mtp) REVERT: H 173 LEU cc_start: 0.9105 (OUTLIER) cc_final: 0.8836 (tt) REVERT: H 175 MET cc_start: 0.8883 (tpp) cc_final: 0.8516 (mmm) REVERT: H 262 GLU cc_start: 0.9027 (tp30) cc_final: 0.8739 (tp30) REVERT: H 299 TYR cc_start: 0.9106 (t80) cc_final: 0.8903 (t80) REVERT: H 379 MET cc_start: 0.7169 (mtm) cc_final: 0.6938 (mtp) REVERT: H 453 LEU cc_start: 0.8197 (OUTLIER) cc_final: 0.7933 (mm) REVERT: H 639 MET cc_start: 0.6802 (ptp) cc_final: 0.6507 (ptp) REVERT: H 828 LEU cc_start: 0.8973 (OUTLIER) cc_final: 0.8440 (tm) REVERT: H 889 MET cc_start: 0.8880 (mmm) cc_final: 0.8568 (mmm) REVERT: H 901 MET cc_start: 0.8799 (pmm) cc_final: 0.8556 (ptp) REVERT: I 33 ASP cc_start: 0.8974 (m-30) cc_final: 0.8083 (m-30) REVERT: I 192 LEU cc_start: 0.8992 (OUTLIER) cc_final: 0.8758 (mp) REVERT: I 464 ASP cc_start: 0.8741 (p0) cc_final: 0.8212 (p0) REVERT: I 719 MET cc_start: 0.8288 (ptp) cc_final: 0.7817 (ptt) REVERT: I 787 ILE cc_start: 0.9263 (OUTLIER) cc_final: 0.8940 (mm) REVERT: I 809 MET cc_start: 0.8660 (tpp) cc_final: 0.8405 (tpp) REVERT: I 810 MET cc_start: 0.8436 (mtm) cc_final: 0.8080 (mtm) REVERT: I 828 LEU cc_start: 0.8477 (OUTLIER) cc_final: 0.7926 (tm) REVERT: J 86 MET cc_start: 0.9142 (tpp) cc_final: 0.8867 (tpp) REVERT: J 155 GLN cc_start: 0.9050 (OUTLIER) cc_final: 0.8578 (mt0) REVERT: J 174 GLN cc_start: 0.8712 (tt0) cc_final: 0.7980 (tt0) REVERT: J 175 MET cc_start: 0.8151 (mmm) cc_final: 0.7757 (mmm) REVERT: J 191 ASP cc_start: 0.8571 (p0) cc_final: 0.8208 (p0) REVERT: J 200 TYR cc_start: 0.8888 (m-80) cc_final: 0.8496 (m-80) REVERT: J 283 TYR cc_start: 0.8747 (OUTLIER) cc_final: 0.6399 (m-80) REVERT: J 525 ASP cc_start: 0.7133 (p0) cc_final: 0.6771 (p0) REVERT: J 526 GLN cc_start: 0.8102 (mt0) cc_final: 0.7646 (mt0) REVERT: J 706 ILE cc_start: 0.9199 (pt) cc_final: 0.8890 (pt) REVERT: J 769 LEU cc_start: 0.9083 (OUTLIER) cc_final: 0.8684 (pp) REVERT: J 809 MET cc_start: 0.9111 (mmm) cc_final: 0.8795 (mmm) REVERT: J 924 ILE cc_start: 0.9349 (OUTLIER) cc_final: 0.8903 (mm) REVERT: J 934 ARG cc_start: 0.8612 (mmm160) cc_final: 0.8288 (tpp80) REVERT: J 963 MET cc_start: 0.7909 (mmm) cc_final: 0.7281 (mmm) REVERT: K 23 ARG cc_start: 0.7943 (pmm-80) cc_final: 0.7665 (pmm-80) REVERT: K 101 TYR cc_start: 0.8566 (m-10) cc_final: 0.8269 (m-80) REVERT: K 241 MET cc_start: 0.8025 (ppp) cc_final: 0.7670 (ppp) REVERT: K 290 GLN cc_start: 0.5185 (OUTLIER) cc_final: 0.4311 (mt0) REVERT: K 349 ARG cc_start: 0.5751 (mtt-85) cc_final: 0.5487 (mtt90) REVERT: K 639 MET cc_start: 0.8078 (ptp) cc_final: 0.7842 (ptp) REVERT: K 707 GLU cc_start: 0.8305 (pp20) cc_final: 0.7550 (pm20) REVERT: K 736 ASN cc_start: 0.8192 (OUTLIER) cc_final: 0.7967 (t0) REVERT: K 840 ILE cc_start: 0.9337 (OUTLIER) cc_final: 0.9109 (pp) REVERT: K 963 MET cc_start: 0.7644 (mmt) cc_final: 0.7291 (mmt) REVERT: L 81 GLN cc_start: 0.8978 (mt0) cc_final: 0.8662 (mp10) REVERT: L 95 TYR cc_start: 0.8705 (m-80) cc_final: 0.8373 (m-10) REVERT: L 96 GLU cc_start: 0.9031 (mm-30) cc_final: 0.8828 (mm-30) REVERT: L 131 ASP cc_start: 0.8631 (t0) cc_final: 0.8412 (t70) REVERT: L 297 LEU cc_start: 0.9203 (tt) cc_final: 0.8988 (mm) REVERT: L 332 SER cc_start: 0.9452 (t) cc_final: 0.9188 (p) REVERT: L 420 LEU cc_start: 0.9327 (mt) cc_final: 0.9093 (tp) REVERT: L 453 LEU cc_start: 0.8595 (OUTLIER) cc_final: 0.8050 (mm) REVERT: L 464 ASP cc_start: 0.8613 (p0) cc_final: 0.8328 (p0) REVERT: L 559 ILE cc_start: 0.9396 (OUTLIER) cc_final: 0.9121 (tt) REVERT: R 44 LYS cc_start: 0.9181 (mtmm) cc_final: 0.8858 (mtmm) REVERT: R 121 ASN cc_start: 0.7988 (m-40) cc_final: 0.7765 (m-40) REVERT: R 153 LYS cc_start: 0.9097 (ttmm) cc_final: 0.8824 (tttt) REVERT: R 251 ARG cc_start: 0.8776 (ttm110) cc_final: 0.8380 (mtm-85) REVERT: R 272 LYS cc_start: 0.9142 (mmtt) cc_final: 0.8836 (mmtp) REVERT: R 285 MET cc_start: 0.8613 (mmm) cc_final: 0.8029 (tmm) REVERT: R 301 GLU cc_start: 0.7505 (tp30) cc_final: 0.7286 (tp30) REVERT: R 304 SER cc_start: 0.9170 (p) cc_final: 0.8957 (p) REVERT: R 309 MET cc_start: 0.7926 (ttt) cc_final: 0.7257 (ttt) REVERT: R 515 MET cc_start: 0.7944 (ptp) cc_final: 0.7601 (mtm) REVERT: R 553 MET cc_start: 0.8509 (mtt) cc_final: 0.8267 (mtp) REVERT: R 700 GLU cc_start: 0.8000 (tp30) cc_final: 0.7736 (tp30) REVERT: R 732 GLN cc_start: 0.8125 (tp40) cc_final: 0.7670 (tp40) REVERT: R 804 GLU cc_start: 0.8189 (tp30) cc_final: 0.7963 (tp30) REVERT: R 846 CYS cc_start: 0.9206 (OUTLIER) cc_final: 0.9005 (t) REVERT: R 863 LEU cc_start: 0.8657 (OUTLIER) cc_final: 0.8198 (tm) REVERT: R 923 LYS cc_start: 0.8476 (pttm) cc_final: 0.7920 (tptt) REVERT: R 1035 ASP cc_start: 0.8602 (t0) cc_final: 0.7272 (t0) REVERT: R 1039 MET cc_start: 0.8452 (mtm) cc_final: 0.7357 (mtm) REVERT: R 1075 LEU cc_start: 0.9370 (tm) cc_final: 0.9023 (tt) REVERT: R 1132 ARG cc_start: 0.7876 (ttt-90) cc_final: 0.7662 (ttt-90) REVERT: R 1177 ASN cc_start: 0.8689 (m-40) cc_final: 0.8393 (m-40) REVERT: R 1242 LEU cc_start: 0.9517 (tp) cc_final: 0.9308 (tp) REVERT: U 65 TYR cc_start: 0.8136 (m-80) cc_final: 0.7548 (m-80) REVERT: U 142 MET cc_start: 0.9020 (tpt) cc_final: 0.8586 (tpp) REVERT: U 252 GLN cc_start: 0.7524 (tm-30) cc_final: 0.6372 (tm-30) REVERT: U 256 ASP cc_start: 0.8290 (m-30) cc_final: 0.7352 (m-30) REVERT: U 306 ASP cc_start: 0.7745 (t0) cc_final: 0.7458 (t0) REVERT: U 350 TRP cc_start: 0.9102 (p-90) cc_final: 0.8588 (p-90) REVERT: U 399 MET cc_start: 0.9053 (tpp) cc_final: 0.8825 (tpp) REVERT: U 452 MET cc_start: 0.8325 (mmm) cc_final: 0.7745 (mmm) REVERT: U 519 MET cc_start: 0.8368 (tpt) cc_final: 0.7040 (tpt) REVERT: U 532 SER cc_start: 0.9312 (m) cc_final: 0.8907 (p) REVERT: U 536 ASN cc_start: 0.8244 (m110) cc_final: 0.8005 (m110) REVERT: U 559 ARG cc_start: 0.7570 (tpp-160) cc_final: 0.7240 (tpp-160) REVERT: a 197 ASP cc_start: 0.8817 (OUTLIER) cc_final: 0.8524 (p0) REVERT: a 242 ARG cc_start: 0.7349 (ptm-80) cc_final: 0.7006 (ptm-80) REVERT: a 248 LEU cc_start: 0.8611 (OUTLIER) cc_final: 0.8239 (mp) REVERT: a 319 ASP cc_start: 0.7307 (t0) cc_final: 0.6993 (t0) REVERT: a 698 ASP cc_start: 0.7438 (t0) cc_final: 0.7105 (t0) REVERT: a 948 TYR cc_start: 0.7780 (OUTLIER) cc_final: 0.7248 (t80) REVERT: a 994 MET cc_start: 0.8506 (ptp) cc_final: 0.8048 (ptm) REVERT: a 1000 GLN cc_start: 0.8365 (pm20) cc_final: 0.7621 (pt0) REVERT: a 1093 MET cc_start: 0.9038 (mmm) cc_final: 0.8675 (mmm) REVERT: a 1168 GLU cc_start: 0.8015 (mm-30) cc_final: 0.7733 (mm-30) REVERT: b 262 LEU cc_start: 0.9046 (OUTLIER) cc_final: 0.8578 (pp) REVERT: b 455 ASP cc_start: 0.7882 (p0) cc_final: 0.7544 (p0) REVERT: b 723 THR cc_start: 0.8409 (OUTLIER) cc_final: 0.8177 (p) REVERT: b 917 ASN cc_start: 0.8340 (m-40) cc_final: 0.8085 (m110) REVERT: b 984 LEU cc_start: 0.8974 (tp) cc_final: 0.8709 (tp) REVERT: b 1015 MET cc_start: 0.7851 (ttm) cc_final: 0.7570 (ttt) REVERT: b 1093 MET cc_start: 0.8251 (OUTLIER) cc_final: 0.7090 (mtp) REVERT: b 1101 MET cc_start: 0.8812 (mmm) cc_final: 0.8056 (mmt) REVERT: b 1185 SER cc_start: 0.8649 (m) cc_final: 0.8373 (t) REVERT: b 1230 GLU cc_start: 0.8405 (pp20) cc_final: 0.8008 (pp20) REVERT: b 1267 ILE cc_start: 0.9243 (mm) cc_final: 0.8943 (mt) REVERT: c 251 ASP cc_start: 0.6979 (p0) cc_final: 0.6534 (p0) REVERT: c 386 THR cc_start: 0.8887 (m) cc_final: 0.8289 (p) REVERT: c 391 LEU cc_start: 0.8294 (OUTLIER) cc_final: 0.7732 (mt) REVERT: c 403 TYR cc_start: 0.8846 (m-10) cc_final: 0.8399 (m-10) REVERT: c 444 MET cc_start: 0.8087 (ttp) cc_final: 0.6966 (mmt) REVERT: c 558 ASN cc_start: 0.8729 (t0) cc_final: 0.8460 (t0) REVERT: c 650 MET cc_start: 0.8719 (mmm) cc_final: 0.8500 (tpp) REVERT: c 903 ASP cc_start: 0.8445 (t0) cc_final: 0.8200 (t0) REVERT: c 1015 MET cc_start: 0.7474 (OUTLIER) cc_final: 0.6779 (ttt) REVERT: c 1081 CYS cc_start: 0.7739 (p) cc_final: 0.7238 (p) REVERT: c 1101 MET cc_start: 0.8958 (mmm) cc_final: 0.8672 (mmt) REVERT: c 1118 ASN cc_start: 0.8432 (OUTLIER) cc_final: 0.7676 (p0) REVERT: c 1127 ASP cc_start: 0.8214 (m-30) cc_final: 0.7921 (m-30) REVERT: c 1181 MET cc_start: 0.8278 (ttp) cc_final: 0.8066 (ttp) REVERT: c 1206 ASP cc_start: 0.7941 (p0) cc_final: 0.7643 (p0) REVERT: d 403 TYR cc_start: 0.8611 (m-80) cc_final: 0.8339 (m-80) REVERT: d 503 ARG cc_start: 0.7833 (mtm-85) cc_final: 0.7428 (pmt-80) REVERT: d 975 THR cc_start: 0.9193 (m) cc_final: 0.8990 (p) REVERT: d 1124 GLN cc_start: 0.8582 (tp40) cc_final: 0.8177 (tm-30) REVERT: d 1203 GLU cc_start: 0.3929 (mm-30) cc_final: 0.2031 (tt0) REVERT: e 195 ASP cc_start: 0.8992 (t70) cc_final: 0.8674 (t70) REVERT: e 324 MET cc_start: 0.7158 (ttm) cc_final: 0.6927 (ttm) REVERT: e 466 MET cc_start: 0.8300 (tmm) cc_final: 0.7817 (tmm) REVERT: e 616 ASP cc_start: 0.8422 (t0) cc_final: 0.8194 (t0) REVERT: e 770 GLU cc_start: 0.8403 (tp30) cc_final: 0.8117 (mm-30) REVERT: e 841 ASP cc_start: 0.7617 (t70) cc_final: 0.7349 (t0) REVERT: e 994 MET cc_start: 0.8231 (OUTLIER) cc_final: 0.7759 (pp-130) REVERT: e 1169 GLU cc_start: 0.7531 (tp30) cc_final: 0.6941 (tp30) REVERT: e 1181 MET cc_start: 0.8425 (ptp) cc_final: 0.8216 (ptp) REVERT: e 1203 GLU cc_start: 0.3129 (mm-30) cc_final: 0.1822 (tp30) outliers start: 743 outliers final: 545 residues processed: 3258 average time/residue: 1.1550 time to fit residues: 6736.9093 Evaluate side-chains 3245 residues out of total 15916 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 580 poor density : 2665 time to evaluate : 11.973 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 121 THR Chi-restraints excluded: chain 1 residue 132 GLU Chi-restraints excluded: chain 1 residue 139 VAL Chi-restraints excluded: chain 1 residue 145 SER Chi-restraints excluded: chain 1 residue 151 SER Chi-restraints excluded: chain 1 residue 163 SER Chi-restraints excluded: chain 2 residue 42 THR Chi-restraints excluded: chain 2 residue 152 THR Chi-restraints excluded: chain 3 residue 47 THR Chi-restraints excluded: chain 3 residue 49 ASN Chi-restraints excluded: chain 3 residue 66 THR Chi-restraints excluded: chain 3 residue 80 THR Chi-restraints excluded: chain 3 residue 87 THR Chi-restraints excluded: chain 3 residue 121 THR Chi-restraints excluded: chain 3 residue 136 SER Chi-restraints excluded: chain 3 residue 164 LYS Chi-restraints excluded: chain 4 residue 87 THR Chi-restraints excluded: chain 4 residue 103 ASP Chi-restraints excluded: chain 4 residue 121 THR Chi-restraints excluded: chain 4 residue 139 VAL Chi-restraints excluded: chain 5 residue 47 THR Chi-restraints excluded: chain 5 residue 59 ILE Chi-restraints excluded: chain 5 residue 80 THR Chi-restraints excluded: chain 5 residue 112 ASP Chi-restraints excluded: chain 5 residue 121 THR Chi-restraints excluded: chain 5 residue 139 VAL Chi-restraints excluded: chain 5 residue 159 SER Chi-restraints excluded: chain A residue 210 THR Chi-restraints excluded: chain A residue 233 VAL Chi-restraints excluded: chain A residue 234 GLN Chi-restraints excluded: chain A residue 238 ASP Chi-restraints excluded: chain A residue 248 LEU Chi-restraints excluded: chain A residue 272 VAL Chi-restraints excluded: chain A residue 275 GLN Chi-restraints excluded: chain A residue 338 LEU Chi-restraints excluded: chain A residue 339 LEU Chi-restraints excluded: chain A residue 344 LEU Chi-restraints excluded: chain A residue 383 THR Chi-restraints excluded: chain A residue 431 VAL Chi-restraints excluded: chain A residue 445 SER Chi-restraints excluded: chain A residue 455 ASP Chi-restraints excluded: chain A residue 483 LEU Chi-restraints excluded: chain A residue 505 MET Chi-restraints excluded: chain A residue 547 SER Chi-restraints excluded: chain A residue 561 SER Chi-restraints excluded: chain A residue 595 LEU Chi-restraints excluded: chain A residue 639 THR Chi-restraints excluded: chain A residue 707 GLU Chi-restraints excluded: chain A residue 708 ILE Chi-restraints excluded: chain A residue 718 GLN Chi-restraints excluded: chain A residue 822 ILE Chi-restraints excluded: chain A residue 847 VAL Chi-restraints excluded: chain A residue 867 THR Chi-restraints excluded: chain A residue 886 LEU Chi-restraints excluded: chain A residue 926 GLU Chi-restraints excluded: chain A residue 945 VAL Chi-restraints excluded: chain A residue 967 GLU Chi-restraints excluded: chain A residue 982 MET Chi-restraints excluded: chain A residue 1181 MET Chi-restraints excluded: chain A residue 1182 VAL Chi-restraints excluded: chain A residue 1186 SER Chi-restraints excluded: chain A residue 1197 GLN Chi-restraints excluded: chain A residue 1230 GLU Chi-restraints excluded: chain A residue 1243 THR Chi-restraints excluded: chain A residue 1247 LEU Chi-restraints excluded: chain A residue 1256 VAL Chi-restraints excluded: chain A residue 1258 THR Chi-restraints excluded: chain A residue 1264 THR Chi-restraints excluded: chain B residue 183 CYS Chi-restraints excluded: chain B residue 189 VAL Chi-restraints excluded: chain B residue 200 VAL Chi-restraints excluded: chain B residue 324 MET Chi-restraints excluded: chain B residue 344 LEU Chi-restraints excluded: chain B residue 413 THR Chi-restraints excluded: chain B residue 417 SER Chi-restraints excluded: chain B residue 431 VAL Chi-restraints excluded: chain B residue 479 ILE Chi-restraints excluded: chain B residue 549 LEU Chi-restraints excluded: chain B residue 563 VAL Chi-restraints excluded: chain B residue 581 LEU Chi-restraints excluded: chain B residue 619 SER Chi-restraints excluded: chain B residue 652 LEU Chi-restraints excluded: chain B residue 657 VAL Chi-restraints excluded: chain B residue 687 CYS Chi-restraints excluded: chain B residue 718 GLN Chi-restraints excluded: chain B residue 729 SER Chi-restraints excluded: chain B residue 732 LEU Chi-restraints excluded: chain B residue 750 VAL Chi-restraints excluded: chain B residue 776 VAL Chi-restraints excluded: chain B residue 778 ASN Chi-restraints excluded: chain B residue 800 LEU Chi-restraints excluded: chain B residue 817 VAL Chi-restraints excluded: chain B residue 821 VAL Chi-restraints excluded: chain B residue 845 THR Chi-restraints excluded: chain B residue 847 VAL Chi-restraints excluded: chain B residue 886 LEU Chi-restraints excluded: chain B residue 895 LEU Chi-restraints excluded: chain B residue 925 CYS Chi-restraints excluded: chain B residue 928 VAL Chi-restraints excluded: chain B residue 988 LEU Chi-restraints excluded: chain B residue 994 MET Chi-restraints excluded: chain B residue 1079 ARG Chi-restraints excluded: chain B residue 1094 ILE Chi-restraints excluded: chain B residue 1192 SER Chi-restraints excluded: chain B residue 1239 ASP Chi-restraints excluded: chain B residue 1246 GLN Chi-restraints excluded: chain B residue 1256 VAL Chi-restraints excluded: chain B residue 1264 THR Chi-restraints excluded: chain C residue 194 LEU Chi-restraints excluded: chain C residue 272 VAL Chi-restraints excluded: chain C residue 366 VAL Chi-restraints excluded: chain C residue 383 THR Chi-restraints excluded: chain C residue 469 LEU Chi-restraints excluded: chain C residue 477 THR Chi-restraints excluded: chain C residue 528 ASN Chi-restraints excluded: chain C residue 532 ILE Chi-restraints excluded: chain C residue 683 THR Chi-restraints excluded: chain C residue 687 CYS Chi-restraints excluded: chain C residue 719 ILE Chi-restraints excluded: chain C residue 758 THR Chi-restraints excluded: chain C residue 759 ASN Chi-restraints excluded: chain C residue 789 LEU Chi-restraints excluded: chain C residue 814 LEU Chi-restraints excluded: chain C residue 817 VAL Chi-restraints excluded: chain C residue 822 ILE Chi-restraints excluded: chain C residue 849 VAL Chi-restraints excluded: chain C residue 878 ASP Chi-restraints excluded: chain C residue 912 THR Chi-restraints excluded: chain C residue 930 THR Chi-restraints excluded: chain C residue 1055 LEU Chi-restraints excluded: chain C residue 1101 MET Chi-restraints excluded: chain C residue 1182 VAL Chi-restraints excluded: chain C residue 1192 SER Chi-restraints excluded: chain C residue 1200 ILE Chi-restraints excluded: chain C residue 1229 VAL Chi-restraints excluded: chain C residue 1239 ASP Chi-restraints excluded: chain C residue 1243 THR Chi-restraints excluded: chain C residue 1274 VAL Chi-restraints excluded: chain D residue 247 LEU Chi-restraints excluded: chain D residue 255 LEU Chi-restraints excluded: chain D residue 276 VAL Chi-restraints excluded: chain D residue 279 ASP Chi-restraints excluded: chain D residue 366 VAL Chi-restraints excluded: chain D residue 460 SER Chi-restraints excluded: chain D residue 516 ILE Chi-restraints excluded: chain D residue 517 SER Chi-restraints excluded: chain D residue 520 ILE Chi-restraints excluded: chain D residue 562 THR Chi-restraints excluded: chain D residue 572 SER Chi-restraints excluded: chain D residue 578 LEU Chi-restraints excluded: chain D residue 634 LEU Chi-restraints excluded: chain D residue 646 VAL Chi-restraints excluded: chain D residue 707 GLU Chi-restraints excluded: chain D residue 709 ILE Chi-restraints excluded: chain D residue 732 LEU Chi-restraints excluded: chain D residue 741 LEU Chi-restraints excluded: chain D residue 786 THR Chi-restraints excluded: chain D residue 877 LEU Chi-restraints excluded: chain D residue 888 SER Chi-restraints excluded: chain D residue 928 VAL Chi-restraints excluded: chain D residue 967 GLU Chi-restraints excluded: chain D residue 981 ASP Chi-restraints excluded: chain D residue 1053 THR Chi-restraints excluded: chain D residue 1055 LEU Chi-restraints excluded: chain D residue 1064 ASP Chi-restraints excluded: chain D residue 1182 VAL Chi-restraints excluded: chain D residue 1190 ILE Chi-restraints excluded: chain D residue 1243 THR Chi-restraints excluded: chain D residue 1255 ASN Chi-restraints excluded: chain D residue 1274 VAL Chi-restraints excluded: chain E residue 244 THR Chi-restraints excluded: chain E residue 262 LEU Chi-restraints excluded: chain E residue 279 ASP Chi-restraints excluded: chain E residue 314 VAL Chi-restraints excluded: chain E residue 346 VAL Chi-restraints excluded: chain E residue 366 VAL Chi-restraints excluded: chain E residue 372 LEU Chi-restraints excluded: chain E residue 376 THR Chi-restraints excluded: chain E residue 383 THR Chi-restraints excluded: chain E residue 455 ASP Chi-restraints excluded: chain E residue 480 GLU Chi-restraints excluded: chain E residue 542 LEU Chi-restraints excluded: chain E residue 543 LEU Chi-restraints excluded: chain E residue 547 SER Chi-restraints excluded: chain E residue 555 ILE Chi-restraints excluded: chain E residue 581 LEU Chi-restraints excluded: chain E residue 587 ASP Chi-restraints excluded: chain E residue 619 SER Chi-restraints excluded: chain E residue 679 SER Chi-restraints excluded: chain E residue 698 ASP Chi-restraints excluded: chain E residue 708 ILE Chi-restraints excluded: chain E residue 719 ILE Chi-restraints excluded: chain E residue 756 ASP Chi-restraints excluded: chain E residue 758 THR Chi-restraints excluded: chain E residue 776 VAL Chi-restraints excluded: chain E residue 812 GLN Chi-restraints excluded: chain E residue 847 VAL Chi-restraints excluded: chain E residue 857 ILE Chi-restraints excluded: chain E residue 920 ARG Chi-restraints excluded: chain E residue 924 THR Chi-restraints excluded: chain E residue 988 LEU Chi-restraints excluded: chain E residue 989 SER Chi-restraints excluded: chain E residue 1044 ASP Chi-restraints excluded: chain E residue 1065 LEU Chi-restraints excluded: chain E residue 1070 ASP Chi-restraints excluded: chain E residue 1087 MET Chi-restraints excluded: chain E residue 1105 GLU Chi-restraints excluded: chain E residue 1135 LEU Chi-restraints excluded: chain E residue 1174 SER Chi-restraints excluded: chain E residue 1239 ASP Chi-restraints excluded: chain E residue 1255 ASN Chi-restraints excluded: chain H residue 29 ASP Chi-restraints excluded: chain H residue 64 GLN Chi-restraints excluded: chain H residue 67 VAL Chi-restraints excluded: chain H residue 91 ARG Chi-restraints excluded: chain H residue 109 ASP Chi-restraints excluded: chain H residue 138 VAL Chi-restraints excluded: chain H residue 143 ILE Chi-restraints excluded: chain H residue 173 LEU Chi-restraints excluded: chain H residue 217 SER Chi-restraints excluded: chain H residue 228 THR Chi-restraints excluded: chain H residue 231 ASN Chi-restraints excluded: chain H residue 235 LEU Chi-restraints excluded: chain H residue 242 VAL Chi-restraints excluded: chain H residue 285 LEU Chi-restraints excluded: chain H residue 316 ARG Chi-restraints excluded: chain H residue 351 VAL Chi-restraints excluded: chain H residue 377 LEU Chi-restraints excluded: chain H residue 381 ILE Chi-restraints excluded: chain H residue 384 LEU Chi-restraints excluded: chain H residue 387 LEU Chi-restraints excluded: chain H residue 453 LEU Chi-restraints excluded: chain H residue 559 ILE Chi-restraints excluded: chain H residue 574 VAL Chi-restraints excluded: chain H residue 703 VAL Chi-restraints excluded: chain H residue 731 CYS Chi-restraints excluded: chain H residue 796 ASP Chi-restraints excluded: chain H residue 828 LEU Chi-restraints excluded: chain H residue 942 ILE Chi-restraints excluded: chain H residue 1001 LEU Chi-restraints excluded: chain I residue 80 SER Chi-restraints excluded: chain I residue 98 LEU Chi-restraints excluded: chain I residue 109 ASP Chi-restraints excluded: chain I residue 125 SER Chi-restraints excluded: chain I residue 126 ASN Chi-restraints excluded: chain I residue 138 VAL Chi-restraints excluded: chain I residue 192 LEU Chi-restraints excluded: chain I residue 203 THR Chi-restraints excluded: chain I residue 217 SER Chi-restraints excluded: chain I residue 240 GLN Chi-restraints excluded: chain I residue 255 LEU Chi-restraints excluded: chain I residue 303 VAL Chi-restraints excluded: chain I residue 332 SER Chi-restraints excluded: chain I residue 341 GLU Chi-restraints excluded: chain I residue 351 VAL Chi-restraints excluded: chain I residue 377 LEU Chi-restraints excluded: chain I residue 381 ILE Chi-restraints excluded: chain I residue 387 LEU Chi-restraints excluded: chain I residue 521 HIS Chi-restraints excluded: chain I residue 559 ILE Chi-restraints excluded: chain I residue 578 VAL Chi-restraints excluded: chain I residue 586 ASP Chi-restraints excluded: chain I residue 606 THR Chi-restraints excluded: chain I residue 616 ILE Chi-restraints excluded: chain I residue 648 ASN Chi-restraints excluded: chain I residue 706 ILE Chi-restraints excluded: chain I residue 787 ILE Chi-restraints excluded: chain I residue 799 ASN Chi-restraints excluded: chain I residue 828 LEU Chi-restraints excluded: chain J residue 53 GLU Chi-restraints excluded: chain J residue 71 GLN Chi-restraints excluded: chain J residue 98 LEU Chi-restraints excluded: chain J residue 109 ASP Chi-restraints excluded: chain J residue 111 VAL Chi-restraints excluded: chain J residue 138 VAL Chi-restraints excluded: chain J residue 143 ILE Chi-restraints excluded: chain J residue 155 GLN Chi-restraints excluded: chain J residue 164 LEU Chi-restraints excluded: chain J residue 224 TYR Chi-restraints excluded: chain J residue 228 THR Chi-restraints excluded: chain J residue 283 TYR Chi-restraints excluded: chain J residue 295 ASP Chi-restraints excluded: chain J residue 351 VAL Chi-restraints excluded: chain J residue 367 TYR Chi-restraints excluded: chain J residue 374 GLN Chi-restraints excluded: chain J residue 381 ILE Chi-restraints excluded: chain J residue 425 ASP Chi-restraints excluded: chain J residue 453 LEU Chi-restraints excluded: chain J residue 521 HIS Chi-restraints excluded: chain J residue 741 ILE Chi-restraints excluded: chain J residue 769 LEU Chi-restraints excluded: chain J residue 840 ILE Chi-restraints excluded: chain J residue 924 ILE Chi-restraints excluded: chain J residue 995 LEU Chi-restraints excluded: chain K residue 18 ILE Chi-restraints excluded: chain K residue 37 SER Chi-restraints excluded: chain K residue 69 ASP Chi-restraints excluded: chain K residue 109 ASP Chi-restraints excluded: chain K residue 146 LEU Chi-restraints excluded: chain K residue 213 THR Chi-restraints excluded: chain K residue 283 TYR Chi-restraints excluded: chain K residue 290 GLN Chi-restraints excluded: chain K residue 377 LEU Chi-restraints excluded: chain K residue 420 LEU Chi-restraints excluded: chain K residue 521 HIS Chi-restraints excluded: chain K residue 528 LEU Chi-restraints excluded: chain K residue 556 LYS Chi-restraints excluded: chain K residue 559 ILE Chi-restraints excluded: chain K residue 574 VAL Chi-restraints excluded: chain K residue 578 VAL Chi-restraints excluded: chain K residue 606 THR Chi-restraints excluded: chain K residue 691 LEU Chi-restraints excluded: chain K residue 736 ASN Chi-restraints excluded: chain K residue 837 LEU Chi-restraints excluded: chain K residue 840 ILE Chi-restraints excluded: chain K residue 1024 HIS Chi-restraints excluded: chain L residue 67 VAL Chi-restraints excluded: chain L residue 105 THR Chi-restraints excluded: chain L residue 109 ASP Chi-restraints excluded: chain L residue 125 SER Chi-restraints excluded: chain L residue 133 LEU Chi-restraints excluded: chain L residue 192 LEU Chi-restraints excluded: chain L residue 217 SER Chi-restraints excluded: chain L residue 222 VAL Chi-restraints excluded: chain L residue 229 ASN Chi-restraints excluded: chain L residue 242 VAL Chi-restraints excluded: chain L residue 260 CYS Chi-restraints excluded: chain L residue 304 LEU Chi-restraints excluded: chain L residue 351 VAL Chi-restraints excluded: chain L residue 387 LEU Chi-restraints excluded: chain L residue 405 VAL Chi-restraints excluded: chain L residue 453 LEU Chi-restraints excluded: chain L residue 458 ASP Chi-restraints excluded: chain L residue 559 ILE Chi-restraints excluded: chain L residue 574 VAL Chi-restraints excluded: chain L residue 616 ILE Chi-restraints excluded: chain L residue 706 ILE Chi-restraints excluded: chain L residue 799 ASN Chi-restraints excluded: chain L residue 840 ILE Chi-restraints excluded: chain L residue 926 VAL Chi-restraints excluded: chain L residue 1012 MET Chi-restraints excluded: chain R residue 25 ASP Chi-restraints excluded: chain R residue 34 PHE Chi-restraints excluded: chain R residue 37 PHE Chi-restraints excluded: chain R residue 109 LEU Chi-restraints excluded: chain R residue 132 ILE Chi-restraints excluded: chain R residue 151 LEU Chi-restraints excluded: chain R residue 256 ILE Chi-restraints excluded: chain R residue 264 SER Chi-restraints excluded: chain R residue 270 ILE Chi-restraints excluded: chain R residue 299 TRP Chi-restraints excluded: chain R residue 307 LYS Chi-restraints excluded: chain R residue 317 SER Chi-restraints excluded: chain R residue 330 LYS Chi-restraints excluded: chain R residue 425 LEU Chi-restraints excluded: chain R residue 554 ASN Chi-restraints excluded: chain R residue 570 LEU Chi-restraints excluded: chain R residue 579 ASN Chi-restraints excluded: chain R residue 599 LEU Chi-restraints excluded: chain R residue 608 GLU Chi-restraints excluded: chain R residue 613 SER Chi-restraints excluded: chain R residue 650 HIS Chi-restraints excluded: chain R residue 652 SER Chi-restraints excluded: chain R residue 678 THR Chi-restraints excluded: chain R residue 728 ASN Chi-restraints excluded: chain R residue 739 ILE Chi-restraints excluded: chain R residue 741 ASP Chi-restraints excluded: chain R residue 760 ILE Chi-restraints excluded: chain R residue 778 THR Chi-restraints excluded: chain R residue 842 SER Chi-restraints excluded: chain R residue 846 CYS Chi-restraints excluded: chain R residue 863 LEU Chi-restraints excluded: chain R residue 884 ASP Chi-restraints excluded: chain R residue 956 LYS Chi-restraints excluded: chain R residue 1045 SER Chi-restraints excluded: chain R residue 1070 SER Chi-restraints excluded: chain R residue 1077 LEU Chi-restraints excluded: chain R residue 1082 ASP Chi-restraints excluded: chain R residue 1087 ASP Chi-restraints excluded: chain R residue 1131 LEU Chi-restraints excluded: chain R residue 1168 ASN Chi-restraints excluded: chain R residue 1185 MET Chi-restraints excluded: chain R residue 1207 LEU Chi-restraints excluded: chain R residue 1209 THR Chi-restraints excluded: chain R residue 1210 ASP Chi-restraints excluded: chain R residue 1225 LEU Chi-restraints excluded: chain R residue 1236 VAL Chi-restraints excluded: chain U residue 11 ASP Chi-restraints excluded: chain U residue 34 ASP Chi-restraints excluded: chain U residue 58 ASP Chi-restraints excluded: chain U residue 63 LEU Chi-restraints excluded: chain U residue 83 LEU Chi-restraints excluded: chain U residue 128 SER Chi-restraints excluded: chain U residue 137 SER Chi-restraints excluded: chain U residue 212 THR Chi-restraints excluded: chain U residue 217 VAL Chi-restraints excluded: chain U residue 226 ILE Chi-restraints excluded: chain U residue 307 VAL Chi-restraints excluded: chain U residue 335 ILE Chi-restraints excluded: chain U residue 359 ASP Chi-restraints excluded: chain U residue 455 THR Chi-restraints excluded: chain U residue 473 LEU Chi-restraints excluded: chain U residue 475 ASP Chi-restraints excluded: chain U residue 506 LEU Chi-restraints excluded: chain U residue 534 LEU Chi-restraints excluded: chain U residue 578 MET Chi-restraints excluded: chain U residue 591 LEU Chi-restraints excluded: chain U residue 597 CYS Chi-restraints excluded: chain U residue 610 ASP Chi-restraints excluded: chain U residue 667 VAL Chi-restraints excluded: chain U residue 669 VAL Chi-restraints excluded: chain U residue 681 VAL Chi-restraints excluded: chain U residue 690 ASN Chi-restraints excluded: chain U residue 695 LYS Chi-restraints excluded: chain a residue 196 LEU Chi-restraints excluded: chain a residue 197 ASP Chi-restraints excluded: chain a residue 224 ILE Chi-restraints excluded: chain a residue 246 GLN Chi-restraints excluded: chain a residue 248 LEU Chi-restraints excluded: chain a residue 285 PHE Chi-restraints excluded: chain a residue 301 VAL Chi-restraints excluded: chain a residue 366 VAL Chi-restraints excluded: chain a residue 413 THR Chi-restraints excluded: chain a residue 472 MET Chi-restraints excluded: chain a residue 480 GLU Chi-restraints excluded: chain a residue 543 LEU Chi-restraints excluded: chain a residue 661 THR Chi-restraints excluded: chain a residue 723 THR Chi-restraints excluded: chain a residue 809 MET Chi-restraints excluded: chain a residue 833 VAL Chi-restraints excluded: chain a residue 856 THR Chi-restraints excluded: chain a residue 858 THR Chi-restraints excluded: chain a residue 867 THR Chi-restraints excluded: chain a residue 875 LEU Chi-restraints excluded: chain a residue 905 ILE Chi-restraints excluded: chain a residue 908 MET Chi-restraints excluded: chain a residue 939 SER Chi-restraints excluded: chain a residue 948 TYR Chi-restraints excluded: chain a residue 1055 LEU Chi-restraints excluded: chain a residue 1059 LEU Chi-restraints excluded: chain a residue 1118 ASN Chi-restraints excluded: chain a residue 1189 ASP Chi-restraints excluded: chain a residue 1199 ILE Chi-restraints excluded: chain a residue 1209 LEU Chi-restraints excluded: chain a residue 1211 CYS Chi-restraints excluded: chain a residue 1247 LEU Chi-restraints excluded: chain a residue 1249 GLU Chi-restraints excluded: chain a residue 1250 VAL Chi-restraints excluded: chain a residue 1260 TYR Chi-restraints excluded: chain b residue 190 LEU Chi-restraints excluded: chain b residue 224 ILE Chi-restraints excluded: chain b residue 262 LEU Chi-restraints excluded: chain b residue 305 VAL Chi-restraints excluded: chain b residue 315 ASP Chi-restraints excluded: chain b residue 366 VAL Chi-restraints excluded: chain b residue 391 LEU Chi-restraints excluded: chain b residue 491 VAL Chi-restraints excluded: chain b residue 516 ILE Chi-restraints excluded: chain b residue 595 LEU Chi-restraints excluded: chain b residue 610 ASP Chi-restraints excluded: chain b residue 619 SER Chi-restraints excluded: chain b residue 657 VAL Chi-restraints excluded: chain b residue 723 THR Chi-restraints excluded: chain b residue 725 ASN Chi-restraints excluded: chain b residue 738 VAL Chi-restraints excluded: chain b residue 743 ILE Chi-restraints excluded: chain b residue 752 THR Chi-restraints excluded: chain b residue 754 THR Chi-restraints excluded: chain b residue 755 LEU Chi-restraints excluded: chain b residue 822 ILE Chi-restraints excluded: chain b residue 886 LEU Chi-restraints excluded: chain b residue 905 ILE Chi-restraints excluded: chain b residue 938 ILE Chi-restraints excluded: chain b residue 948 TYR Chi-restraints excluded: chain b residue 987 LEU Chi-restraints excluded: chain b residue 988 LEU Chi-restraints excluded: chain b residue 1053 THR Chi-restraints excluded: chain b residue 1070 ASP Chi-restraints excluded: chain b residue 1088 ASN Chi-restraints excluded: chain b residue 1093 MET Chi-restraints excluded: chain b residue 1141 MET Chi-restraints excluded: chain b residue 1182 VAL Chi-restraints excluded: chain c residue 262 LEU Chi-restraints excluded: chain c residue 391 LEU Chi-restraints excluded: chain c residue 480 GLU Chi-restraints excluded: chain c residue 493 VAL Chi-restraints excluded: chain c residue 543 LEU Chi-restraints excluded: chain c residue 636 LEU Chi-restraints excluded: chain c residue 640 THR Chi-restraints excluded: chain c residue 723 THR Chi-restraints excluded: chain c residue 751 THR Chi-restraints excluded: chain c residue 858 THR Chi-restraints excluded: chain c residue 862 LEU Chi-restraints excluded: chain c residue 1015 MET Chi-restraints excluded: chain c residue 1037 LEU Chi-restraints excluded: chain c residue 1040 ILE Chi-restraints excluded: chain c residue 1093 MET Chi-restraints excluded: chain c residue 1118 ASN Chi-restraints excluded: chain c residue 1137 ILE Chi-restraints excluded: chain c residue 1182 VAL Chi-restraints excluded: chain c residue 1212 THR Chi-restraints excluded: chain c residue 1225 LYS Chi-restraints excluded: chain c residue 1257 VAL Chi-restraints excluded: chain c residue 1267 ILE Chi-restraints excluded: chain c residue 1268 THR Chi-restraints excluded: chain c residue 1270 VAL Chi-restraints excluded: chain c residue 1271 VAL Chi-restraints excluded: chain d residue 191 PHE Chi-restraints excluded: chain d residue 196 LEU Chi-restraints excluded: chain d residue 238 ASP Chi-restraints excluded: chain d residue 256 VAL Chi-restraints excluded: chain d residue 280 VAL Chi-restraints excluded: chain d residue 281 LEU Chi-restraints excluded: chain d residue 294 SER Chi-restraints excluded: chain d residue 308 THR Chi-restraints excluded: chain d residue 341 THR Chi-restraints excluded: chain d residue 345 SER Chi-restraints excluded: chain d residue 361 MET Chi-restraints excluded: chain d residue 393 SER Chi-restraints excluded: chain d residue 439 MET Chi-restraints excluded: chain d residue 505 MET Chi-restraints excluded: chain d residue 517 SER Chi-restraints excluded: chain d residue 610 ASP Chi-restraints excluded: chain d residue 657 VAL Chi-restraints excluded: chain d residue 660 GLU Chi-restraints excluded: chain d residue 723 THR Chi-restraints excluded: chain d residue 732 LEU Chi-restraints excluded: chain d residue 788 SER Chi-restraints excluded: chain d residue 789 LEU Chi-restraints excluded: chain d residue 845 THR Chi-restraints excluded: chain d residue 930 THR Chi-restraints excluded: chain d residue 984 LEU Chi-restraints excluded: chain d residue 987 LEU Chi-restraints excluded: chain d residue 1024 VAL Chi-restraints excluded: chain d residue 1065 LEU Chi-restraints excluded: chain d residue 1070 ASP Chi-restraints excluded: chain d residue 1141 MET Chi-restraints excluded: chain d residue 1171 THR Chi-restraints excluded: chain d residue 1182 VAL Chi-restraints excluded: chain d residue 1212 THR Chi-restraints excluded: chain d residue 1247 LEU Chi-restraints excluded: chain d residue 1251 VAL Chi-restraints excluded: chain d residue 1268 THR Chi-restraints excluded: chain e residue 224 ILE Chi-restraints excluded: chain e residue 243 LYS Chi-restraints excluded: chain e residue 247 LEU Chi-restraints excluded: chain e residue 256 VAL Chi-restraints excluded: chain e residue 289 SER Chi-restraints excluded: chain e residue 344 LEU Chi-restraints excluded: chain e residue 373 ASN Chi-restraints excluded: chain e residue 390 ASN Chi-restraints excluded: chain e residue 505 MET Chi-restraints excluded: chain e residue 519 ILE Chi-restraints excluded: chain e residue 564 SER Chi-restraints excluded: chain e residue 566 SER Chi-restraints excluded: chain e residue 581 LEU Chi-restraints excluded: chain e residue 604 VAL Chi-restraints excluded: chain e residue 628 ASP Chi-restraints excluded: chain e residue 632 LEU Chi-restraints excluded: chain e residue 634 LEU Chi-restraints excluded: chain e residue 666 ASN Chi-restraints excluded: chain e residue 668 ILE Chi-restraints excluded: chain e residue 680 THR Chi-restraints excluded: chain e residue 751 THR Chi-restraints excluded: chain e residue 806 MET Chi-restraints excluded: chain e residue 905 ILE Chi-restraints excluded: chain e residue 994 MET Chi-restraints excluded: chain e residue 1024 VAL Chi-restraints excluded: chain e residue 1035 TYR Chi-restraints excluded: chain e residue 1141 MET Chi-restraints excluded: chain e residue 1147 MET Chi-restraints excluded: chain e residue 1164 SER Chi-restraints excluded: chain e residue 1182 VAL Chi-restraints excluded: chain e residue 1187 ASP Chi-restraints excluded: chain e residue 1209 LEU Chi-restraints excluded: chain e residue 1212 THR Chi-restraints excluded: chain e residue 1216 SER Chi-restraints excluded: chain e residue 1239 ASP Chi-restraints excluded: chain e residue 1250 VAL Chi-restraints excluded: chain e residue 1272 MET Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1811 random chunks: chunk 588 optimal weight: 10.0000 chunk 1576 optimal weight: 8.9990 chunk 346 optimal weight: 6.9990 chunk 1027 optimal weight: 8.9990 chunk 432 optimal weight: 8.9990 chunk 1752 optimal weight: 0.3980 chunk 1454 optimal weight: 9.9990 chunk 811 optimal weight: 10.0000 chunk 145 optimal weight: 7.9990 chunk 579 optimal weight: 9.9990 chunk 919 optimal weight: 10.0000 overall best weight: 6.6788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 2 147 GLN ** 3 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 138 ASN 4 146 ASN 5 86 ASN A 246 GLN A 340 ASN A 502 ASN ** A 746 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 868 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 917 ASN ** A1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1075 HIS A1118 ASN ** A1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 441 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 778 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 230 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 710 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 759 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C1205 ASN C1226 HIS ** C1237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 246 GLN D 331 ASN ** D 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 360 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 502 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 537 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 558 ASN ** D 671 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 749 ASN ** D1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 390 ASN ** E 441 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 550 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 64 GLN ** H 284 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 549 GLN H 812 ASN I 127 GLN ** I 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 267 ASN ** I 713 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 549 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 313 GLN ** K 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1024 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 71 GLN ** L 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 313 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 549 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 241 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 542 HIS R 550 ASN R 580 GLN R 798 HIS ** R 864 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 527 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a1233 ASN b 774 ASN b1158 ASN ** b1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 278 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 415 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 524 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 704 GLN d 774 ASN ** d1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d1188 HIS ** e 234 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 654 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 774 ASN e1205 ASN Total number of N/Q/H flips: 36 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8601 moved from start: 0.3890 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.089 147121 Z= 0.403 Angle : 0.697 12.281 201004 Z= 0.346 Chirality : 0.046 0.239 22779 Planarity : 0.005 0.095 26002 Dihedral : 5.062 40.776 19922 Min Nonbonded Distance : 2.092 Molprobity Statistics. All-atom Clashscore : 12.85 Ramachandran Plot: Outliers : 0.07 % Allowed : 6.95 % Favored : 92.98 % Rotamer: Outliers : 5.09 % Allowed : 17.20 % Favored : 77.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.08 % Cis-general : 0.00 % Twisted Proline : 0.16 % Twisted General : 0.04 % 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: -1.14 (0.06), residues: 18110 helix: 0.87 (0.07), residues: 6005 sheet: -1.48 (0.11), residues: 1996 loop : -1.67 (0.06), residues: 10109 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.041 0.001 TRP R 299 HIS 0.019 0.001 HIS D 360 PHE 0.028 0.002 PHE c 191 TYR 0.029 0.002 TYR J 744 ARG 0.011 0.001 ARG b 686 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36220 Ramachandran restraints generated. 18110 Oldfield, 0 Emsley, 18110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36220 Ramachandran restraints generated. 18110 Oldfield, 0 Emsley, 18110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3495 residues out of total 15916 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 810 poor density : 2685 time to evaluate : 12.403 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 2 109 GLN cc_start: 0.8913 (tp40) cc_final: 0.8403 (tp40) REVERT: 3 53 TYR cc_start: 0.8473 (t80) cc_final: 0.8138 (t80) REVERT: 3 93 ASN cc_start: 0.9077 (t0) cc_final: 0.8860 (t0) REVERT: 3 147 GLN cc_start: 0.8651 (tm-30) cc_final: 0.8116 (tm-30) REVERT: 4 53 TYR cc_start: 0.8441 (t80) cc_final: 0.8045 (t80) REVERT: 4 77 ASP cc_start: 0.8443 (p0) cc_final: 0.8072 (p0) REVERT: 4 107 LYS cc_start: 0.9220 (tppt) cc_final: 0.8793 (ptmt) REVERT: 5 44 GLU cc_start: 0.4714 (mm-30) cc_final: 0.4453 (mm-30) REVERT: 5 78 GLU cc_start: 0.8410 (mp0) cc_final: 0.8191 (mp0) REVERT: 5 95 HIS cc_start: 0.7736 (t70) cc_final: 0.6471 (t70) REVERT: 5 99 ARG cc_start: 0.8520 (ttp-110) cc_final: 0.8112 (ttm-80) REVERT: 5 117 LYS cc_start: 0.9466 (ttpp) cc_final: 0.9214 (ttpp) REVERT: 5 150 MET cc_start: 0.9048 (tpp) cc_final: 0.8831 (tpp) REVERT: A 244 THR cc_start: 0.9162 (m) cc_final: 0.8765 (p) REVERT: A 528 ASN cc_start: 0.8205 (t0) cc_final: 0.7762 (t0) REVERT: A 605 THR cc_start: 0.9068 (m) cc_final: 0.8678 (p) REVERT: A 660 GLU cc_start: 0.6772 (tp30) cc_final: 0.5456 (mm-30) REVERT: A 664 MET cc_start: 0.8716 (tpp) cc_final: 0.8426 (tpp) REVERT: A 846 MET cc_start: 0.8638 (tmm) cc_final: 0.8333 (tmm) REVERT: A 867 THR cc_start: 0.9435 (OUTLIER) cc_final: 0.9216 (m) REVERT: A 890 LYS cc_start: 0.9101 (pttp) cc_final: 0.8673 (ptpp) REVERT: A 1237 ASN cc_start: 0.8742 (t0) cc_final: 0.8181 (t0) REVERT: A 1247 LEU cc_start: 0.8866 (OUTLIER) cc_final: 0.8617 (tm) REVERT: B 364 GLU cc_start: 0.7352 (mt-10) cc_final: 0.7057 (mt-10) REVERT: B 778 ASN cc_start: 0.8612 (OUTLIER) cc_final: 0.8292 (t0) REVERT: B 800 LEU cc_start: 0.9587 (OUTLIER) cc_final: 0.9255 (mp) REVERT: B 855 ASP cc_start: 0.7874 (p0) cc_final: 0.7585 (p0) REVERT: B 978 ASP cc_start: 0.8277 (t0) cc_final: 0.8035 (t0) REVERT: C 182 GLN cc_start: 0.8019 (pt0) cc_final: 0.7231 (tt0) REVERT: C 650 MET cc_start: 0.8830 (mmm) cc_final: 0.8511 (mmm) REVERT: C 702 LEU cc_start: 0.9414 (OUTLIER) cc_final: 0.9191 (mm) REVERT: C 948 TYR cc_start: 0.8300 (m-80) cc_final: 0.7457 (m-80) REVERT: C 1014 GLU cc_start: 0.5211 (mm-30) cc_final: 0.3456 (mm-30) REVERT: C 1029 GLU cc_start: 0.7837 (tt0) cc_final: 0.7570 (tt0) REVERT: C 1121 TYR cc_start: 0.8967 (t80) cc_final: 0.8546 (t80) REVERT: C 1152 ASP cc_start: 0.8632 (t0) cc_final: 0.8411 (t0) REVERT: D 440 MET cc_start: 0.7750 (mmt) cc_final: 0.7367 (mmt) REVERT: D 558 ASN cc_start: 0.8554 (m110) cc_final: 0.8216 (m-40) REVERT: D 777 ASP cc_start: 0.8623 (OUTLIER) cc_final: 0.8205 (t0) REVERT: D 791 SER cc_start: 0.9009 (m) cc_final: 0.8730 (p) REVERT: D 878 ASP cc_start: 0.7411 (m-30) cc_final: 0.7169 (m-30) REVERT: D 943 TYR cc_start: 0.8722 (m-80) cc_final: 0.8058 (m-80) REVERT: D 1014 GLU cc_start: 0.6086 (mm-30) cc_final: 0.3621 (mm-30) REVERT: D 1101 MET cc_start: 0.8316 (mmm) cc_final: 0.7247 (pmm) REVERT: D 1171 THR cc_start: 0.8791 (m) cc_final: 0.8506 (p) REVERT: E 222 GLU cc_start: 0.9006 (tp30) cc_final: 0.8197 (tp30) REVERT: E 495 SER cc_start: 0.9016 (t) cc_final: 0.8759 (p) REVERT: E 502 ASN cc_start: 0.8631 (OUTLIER) cc_final: 0.8306 (t0) REVERT: E 544 GLN cc_start: 0.9034 (tm-30) cc_final: 0.8531 (tm-30) REVERT: E 558 ASN cc_start: 0.8905 (m-40) cc_final: 0.8661 (m110) REVERT: E 592 ARG cc_start: 0.8279 (mtt90) cc_final: 0.8018 (mtt-85) REVERT: E 656 MET cc_start: 0.7146 (mtm) cc_final: 0.6941 (mtm) REVERT: E 920 ARG cc_start: 0.8983 (OUTLIER) cc_final: 0.8599 (tpt90) REVERT: E 978 ASP cc_start: 0.7918 (t0) cc_final: 0.7672 (t0) REVERT: E 981 ASP cc_start: 0.8597 (p0) cc_final: 0.8340 (p0) REVERT: E 1014 GLU cc_start: 0.5635 (mm-30) cc_final: 0.3670 (mm-30) REVERT: E 1087 MET cc_start: 0.8146 (OUTLIER) cc_final: 0.7659 (tmm) REVERT: E 1260 TYR cc_start: 0.8894 (m-80) cc_final: 0.8605 (m-80) REVERT: H 12 SER cc_start: 0.8551 (OUTLIER) cc_final: 0.8176 (t) REVERT: H 33 ASP cc_start: 0.8649 (m-30) cc_final: 0.8180 (m-30) REVERT: H 86 MET cc_start: 0.8578 (tpp) cc_final: 0.8369 (mmm) REVERT: H 142 MET cc_start: 0.8491 (mtp) cc_final: 0.8084 (mtp) REVERT: H 173 LEU cc_start: 0.9068 (OUTLIER) cc_final: 0.8789 (tt) REVERT: H 175 MET cc_start: 0.8905 (tpp) cc_final: 0.8478 (mmm) REVERT: H 262 GLU cc_start: 0.9039 (tp30) cc_final: 0.8723 (tp30) REVERT: H 614 MET cc_start: 0.8799 (tmm) cc_final: 0.8563 (tmm) REVERT: H 828 LEU cc_start: 0.9008 (OUTLIER) cc_final: 0.8475 (tm) REVERT: H 889 MET cc_start: 0.8854 (mmm) cc_final: 0.8584 (mmm) REVERT: H 901 MET cc_start: 0.8752 (pmm) cc_final: 0.8449 (ptp) REVERT: I 162 GLU cc_start: 0.8239 (tp30) cc_final: 0.7742 (tp30) REVERT: I 192 LEU cc_start: 0.9003 (OUTLIER) cc_final: 0.8776 (mp) REVERT: I 240 GLN cc_start: 0.7904 (pt0) cc_final: 0.7689 (pp30) REVERT: I 367 TYR cc_start: 0.7635 (OUTLIER) cc_final: 0.5826 (p90) REVERT: I 464 ASP cc_start: 0.8738 (p0) cc_final: 0.8261 (p0) REVERT: I 787 ILE cc_start: 0.9281 (OUTLIER) cc_final: 0.8958 (mm) REVERT: I 809 MET cc_start: 0.8684 (tpp) cc_final: 0.8454 (tpp) REVERT: I 828 LEU cc_start: 0.8425 (OUTLIER) cc_final: 0.7814 (tm) REVERT: J 88 GLU cc_start: 0.8436 (tm-30) cc_final: 0.8062 (tp30) REVERT: J 155 GLN cc_start: 0.9097 (OUTLIER) cc_final: 0.8589 (mt0) REVERT: J 174 GLN cc_start: 0.8708 (tt0) cc_final: 0.8031 (tt0) REVERT: J 191 ASP cc_start: 0.8651 (p0) cc_final: 0.8265 (p0) REVERT: J 200 TYR cc_start: 0.8935 (m-80) cc_final: 0.8590 (m-80) REVERT: J 283 TYR cc_start: 0.8865 (OUTLIER) cc_final: 0.6425 (m-80) REVERT: J 290 GLN cc_start: 0.4346 (OUTLIER) cc_final: 0.3339 (mt0) REVERT: J 525 ASP cc_start: 0.7130 (p0) cc_final: 0.6785 (p0) REVERT: J 526 GLN cc_start: 0.8197 (mt0) cc_final: 0.7673 (mt0) REVERT: J 706 ILE cc_start: 0.9223 (pt) cc_final: 0.8902 (pt) REVERT: J 769 LEU cc_start: 0.9038 (OUTLIER) cc_final: 0.8614 (pp) REVERT: J 924 ILE cc_start: 0.9356 (OUTLIER) cc_final: 0.9017 (mm) REVERT: J 963 MET cc_start: 0.7763 (mmm) cc_final: 0.7065 (mmm) REVERT: K 23 ARG cc_start: 0.8046 (pmm-80) cc_final: 0.7745 (pmm-80) REVERT: K 101 TYR cc_start: 0.8545 (m-10) cc_final: 0.8219 (m-80) REVERT: K 175 MET cc_start: 0.8569 (tpp) cc_final: 0.8286 (mmm) REVERT: K 250 ASN cc_start: 0.8511 (OUTLIER) cc_final: 0.8300 (p0) REVERT: K 290 GLN cc_start: 0.5211 (OUTLIER) cc_final: 0.4053 (mt0) REVERT: K 413 MET cc_start: 0.9034 (tpp) cc_final: 0.8738 (tpp) REVERT: K 639 MET cc_start: 0.8087 (ptp) cc_final: 0.7828 (ptp) REVERT: K 707 GLU cc_start: 0.8339 (pp20) cc_final: 0.7566 (pm20) REVERT: K 736 ASN cc_start: 0.8251 (t160) cc_final: 0.8041 (t0) REVERT: K 840 ILE cc_start: 0.9321 (OUTLIER) cc_final: 0.9083 (pp) REVERT: L 81 GLN cc_start: 0.9017 (mt0) cc_final: 0.8758 (mp10) REVERT: L 95 TYR cc_start: 0.8715 (m-80) cc_final: 0.8393 (m-10) REVERT: L 131 ASP cc_start: 0.8638 (t0) cc_final: 0.8417 (t70) REVERT: L 420 LEU cc_start: 0.9351 (mt) cc_final: 0.9047 (tp) REVERT: L 453 LEU cc_start: 0.8634 (OUTLIER) cc_final: 0.8068 (mm) REVERT: L 464 ASP cc_start: 0.8669 (p0) cc_final: 0.8371 (p0) REVERT: L 559 ILE cc_start: 0.9398 (OUTLIER) cc_final: 0.9119 (tt) REVERT: L 963 MET cc_start: 0.6735 (mmm) cc_final: 0.6068 (mmm) REVERT: R 44 LYS cc_start: 0.9186 (mtmm) cc_final: 0.8874 (mtmm) REVERT: R 117 GLU cc_start: 0.8422 (mm-30) cc_final: 0.7695 (mm-30) REVERT: R 120 GLU cc_start: 0.7884 (pp20) cc_final: 0.7640 (pp20) REVERT: R 121 ASN cc_start: 0.8151 (m-40) cc_final: 0.7863 (m-40) REVERT: R 153 LYS cc_start: 0.9168 (ttmm) cc_final: 0.8880 (tttm) REVERT: R 232 ASP cc_start: 0.8305 (t0) cc_final: 0.7766 (t0) REVERT: R 285 MET cc_start: 0.8690 (mmm) cc_final: 0.8166 (tmm) REVERT: R 309 MET cc_start: 0.7935 (ttt) cc_final: 0.7259 (ttt) REVERT: R 391 GLN cc_start: 0.7554 (tm-30) cc_final: 0.7203 (tm-30) REVERT: R 515 MET cc_start: 0.8010 (ptp) cc_final: 0.7733 (mtm) REVERT: R 732 GLN cc_start: 0.8232 (tp40) cc_final: 0.7721 (tp40) REVERT: R 804 GLU cc_start: 0.8110 (tp30) cc_final: 0.7883 (tp30) REVERT: R 863 LEU cc_start: 0.8643 (OUTLIER) cc_final: 0.8244 (tm) REVERT: R 899 MET cc_start: 0.9017 (tpp) cc_final: 0.8810 (mmm) REVERT: R 914 MET cc_start: 0.8768 (mtm) cc_final: 0.8537 (mtm) REVERT: R 923 LYS cc_start: 0.8649 (pttm) cc_final: 0.8124 (tptt) REVERT: R 1132 ARG cc_start: 0.8038 (ttt-90) cc_final: 0.7791 (ttt-90) REVERT: U 27 ASP cc_start: 0.7496 (t0) cc_final: 0.7276 (t0) REVERT: U 65 TYR cc_start: 0.8363 (m-80) cc_final: 0.7772 (m-80) REVERT: U 85 GLU cc_start: 0.8526 (mm-30) cc_final: 0.8274 (mm-30) REVERT: U 142 MET cc_start: 0.9010 (tpt) cc_final: 0.8659 (tpp) REVERT: U 252 GLN cc_start: 0.7823 (tm-30) cc_final: 0.6713 (tm-30) REVERT: U 256 ASP cc_start: 0.8330 (m-30) cc_final: 0.7422 (m-30) REVERT: U 306 ASP cc_start: 0.7839 (t0) cc_final: 0.7574 (t0) REVERT: U 350 TRP cc_start: 0.9136 (p-90) cc_final: 0.8693 (p-90) REVERT: U 399 MET cc_start: 0.9069 (tpp) cc_final: 0.8831 (tpp) REVERT: U 474 ASP cc_start: 0.8760 (OUTLIER) cc_final: 0.7879 (m-30) REVERT: U 519 MET cc_start: 0.8416 (tpt) cc_final: 0.7122 (tpt) REVERT: U 532 SER cc_start: 0.9336 (m) cc_final: 0.9086 (p) REVERT: U 536 ASN cc_start: 0.8303 (m110) cc_final: 0.8086 (m110) REVERT: U 559 ARG cc_start: 0.7580 (tpp-160) cc_final: 0.7098 (tpp-160) REVERT: U 657 GLU cc_start: 0.8171 (pm20) cc_final: 0.7889 (pm20) REVERT: a 242 ARG cc_start: 0.7439 (ptm-80) cc_final: 0.7159 (ptm-80) REVERT: a 319 ASP cc_start: 0.7562 (t0) cc_final: 0.7235 (t0) REVERT: a 438 GLN cc_start: 0.5046 (mt0) cc_final: 0.4744 (mt0) REVERT: a 948 TYR cc_start: 0.7855 (OUTLIER) cc_final: 0.7461 (t80) REVERT: a 994 MET cc_start: 0.8499 (ptp) cc_final: 0.8081 (ptm) REVERT: a 1000 GLN cc_start: 0.8347 (pm20) cc_final: 0.7660 (pt0) REVERT: a 1093 MET cc_start: 0.9009 (mmm) cc_final: 0.8664 (mmm) REVERT: a 1168 GLU cc_start: 0.8102 (mm-30) cc_final: 0.7804 (mm-30) REVERT: b 262 LEU cc_start: 0.9016 (OUTLIER) cc_final: 0.8588 (pp) REVERT: b 455 ASP cc_start: 0.7908 (p0) cc_final: 0.7504 (p0) REVERT: b 723 THR cc_start: 0.8497 (OUTLIER) cc_final: 0.8287 (p) REVERT: b 917 ASN cc_start: 0.8341 (m-40) cc_final: 0.7834 (m110) REVERT: b 1015 MET cc_start: 0.7867 (ttm) cc_final: 0.7573 (ttt) REVERT: b 1093 MET cc_start: 0.8321 (OUTLIER) cc_final: 0.7160 (mtp) REVERT: b 1101 MET cc_start: 0.8731 (mmm) cc_final: 0.8234 (mmt) REVERT: b 1185 SER cc_start: 0.8657 (m) cc_final: 0.8399 (t) REVERT: b 1230 GLU cc_start: 0.8436 (pp20) cc_final: 0.8062 (pp20) REVERT: b 1267 ILE cc_start: 0.9267 (mm) cc_final: 0.8940 (mt) REVERT: c 386 THR cc_start: 0.8918 (m) cc_final: 0.8354 (p) REVERT: c 391 LEU cc_start: 0.8306 (OUTLIER) cc_final: 0.7837 (mt) REVERT: c 403 TYR cc_start: 0.8896 (m-10) cc_final: 0.8400 (m-10) REVERT: c 444 MET cc_start: 0.8121 (ttp) cc_final: 0.6984 (mmt) REVERT: c 558 ASN cc_start: 0.8724 (t0) cc_final: 0.8495 (t0) REVERT: c 903 ASP cc_start: 0.8512 (t0) cc_final: 0.8104 (t0) REVERT: c 1015 MET cc_start: 0.7560 (OUTLIER) cc_final: 0.6757 (ttt) REVERT: c 1081 CYS cc_start: 0.7771 (p) cc_final: 0.7299 (p) REVERT: c 1101 MET cc_start: 0.8904 (mmm) cc_final: 0.8576 (mmt) REVERT: c 1118 ASN cc_start: 0.8674 (OUTLIER) cc_final: 0.7840 (p0) REVERT: c 1127 ASP cc_start: 0.8210 (m-30) cc_final: 0.7936 (m-30) REVERT: c 1181 MET cc_start: 0.8291 (ttp) cc_final: 0.8019 (ttp) REVERT: c 1206 ASP cc_start: 0.7988 (p0) cc_final: 0.7623 (p0) REVERT: c 1255 ASN cc_start: 0.8663 (OUTLIER) cc_final: 0.8064 (p0) REVERT: d 894 ASP cc_start: 0.8508 (OUTLIER) cc_final: 0.8057 (p0) REVERT: d 975 THR cc_start: 0.9203 (m) cc_final: 0.8986 (p) REVERT: d 985 GLU cc_start: 0.8127 (OUTLIER) cc_final: 0.7916 (mp0) REVERT: d 1124 GLN cc_start: 0.8683 (tp40) cc_final: 0.8216 (tm-30) REVERT: d 1203 GLU cc_start: 0.4160 (mm-30) cc_final: 0.1760 (tt0) REVERT: e 332 ILE cc_start: 0.9349 (tp) cc_final: 0.9067 (tt) REVERT: e 444 MET cc_start: 0.8588 (ptp) cc_final: 0.7650 (mmt) REVERT: e 466 MET cc_start: 0.8354 (tmm) cc_final: 0.7715 (tmm) REVERT: e 770 GLU cc_start: 0.8376 (tp30) cc_final: 0.8102 (mm-30) REVERT: e 841 ASP cc_start: 0.7770 (t70) cc_final: 0.7508 (t0) REVERT: e 994 MET cc_start: 0.8259 (OUTLIER) cc_final: 0.7800 (pp-130) REVERT: e 1169 GLU cc_start: 0.7700 (tp30) cc_final: 0.7054 (tp30) REVERT: e 1203 GLU cc_start: 0.3511 (mm-30) cc_final: 0.2040 (tp30) outliers start: 810 outliers final: 607 residues processed: 3194 average time/residue: 1.2046 time to fit residues: 6884.6604 Evaluate side-chains 3224 residues out of total 15916 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 646 poor density : 2578 time to evaluate : 12.921 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 121 THR Chi-restraints excluded: chain 1 residue 132 GLU Chi-restraints excluded: chain 1 residue 139 VAL Chi-restraints excluded: chain 1 residue 145 SER Chi-restraints excluded: chain 1 residue 151 SER Chi-restraints excluded: chain 1 residue 163 SER Chi-restraints excluded: chain 2 residue 87 THR Chi-restraints excluded: chain 2 residue 152 THR Chi-restraints excluded: chain 3 residue 47 THR Chi-restraints excluded: chain 3 residue 49 ASN Chi-restraints excluded: chain 3 residue 66 THR Chi-restraints excluded: chain 3 residue 80 THR Chi-restraints excluded: chain 3 residue 87 THR Chi-restraints excluded: chain 3 residue 92 VAL Chi-restraints excluded: chain 3 residue 121 THR Chi-restraints excluded: chain 3 residue 136 SER Chi-restraints excluded: chain 3 residue 164 LYS Chi-restraints excluded: chain 4 residue 87 THR Chi-restraints excluded: chain 4 residue 103 ASP Chi-restraints excluded: chain 4 residue 121 THR Chi-restraints excluded: chain 4 residue 139 VAL Chi-restraints excluded: chain 5 residue 47 THR Chi-restraints excluded: chain 5 residue 54 LYS Chi-restraints excluded: chain 5 residue 80 THR Chi-restraints excluded: chain 5 residue 108 LYS Chi-restraints excluded: chain 5 residue 121 THR Chi-restraints excluded: chain 5 residue 139 VAL Chi-restraints excluded: chain 5 residue 151 SER Chi-restraints excluded: chain 5 residue 159 SER Chi-restraints excluded: chain A residue 210 THR Chi-restraints excluded: chain A residue 233 VAL Chi-restraints excluded: chain A residue 238 ASP Chi-restraints excluded: chain A residue 248 LEU Chi-restraints excluded: chain A residue 272 VAL Chi-restraints excluded: chain A residue 275 GLN Chi-restraints excluded: chain A residue 338 LEU Chi-restraints excluded: chain A residue 339 LEU Chi-restraints excluded: chain A residue 341 THR Chi-restraints excluded: chain A residue 344 LEU Chi-restraints excluded: chain A residue 383 THR Chi-restraints excluded: chain A residue 431 VAL Chi-restraints excluded: chain A residue 445 SER Chi-restraints excluded: chain A residue 455 ASP Chi-restraints excluded: chain A residue 483 LEU Chi-restraints excluded: chain A residue 505 MET Chi-restraints excluded: chain A residue 547 SER Chi-restraints excluded: chain A residue 555 ILE Chi-restraints excluded: chain A residue 561 SER Chi-restraints excluded: chain A residue 595 LEU Chi-restraints excluded: chain A residue 619 SER Chi-restraints excluded: chain A residue 639 THR Chi-restraints excluded: chain A residue 687 CYS Chi-restraints excluded: chain A residue 704 GLN Chi-restraints excluded: chain A residue 707 GLU Chi-restraints excluded: chain A residue 708 ILE Chi-restraints excluded: chain A residue 780 ARG Chi-restraints excluded: chain A residue 847 VAL Chi-restraints excluded: chain A residue 867 THR Chi-restraints excluded: chain A residue 886 LEU Chi-restraints excluded: chain A residue 912 THR Chi-restraints excluded: chain A residue 925 CYS Chi-restraints excluded: chain A residue 926 GLU Chi-restraints excluded: chain A residue 932 VAL Chi-restraints excluded: chain A residue 945 VAL Chi-restraints excluded: chain A residue 967 GLU Chi-restraints excluded: chain A residue 982 MET Chi-restraints excluded: chain A residue 1181 MET Chi-restraints excluded: chain A residue 1182 VAL Chi-restraints excluded: chain A residue 1186 SER Chi-restraints excluded: chain A residue 1197 GLN Chi-restraints excluded: chain A residue 1243 THR Chi-restraints excluded: chain A residue 1247 LEU Chi-restraints excluded: chain A residue 1256 VAL Chi-restraints excluded: chain A residue 1258 THR Chi-restraints excluded: chain A residue 1264 THR Chi-restraints excluded: chain B residue 183 CYS Chi-restraints excluded: chain B residue 189 VAL Chi-restraints excluded: chain B residue 200 VAL Chi-restraints excluded: chain B residue 304 ILE Chi-restraints excluded: chain B residue 324 MET Chi-restraints excluded: chain B residue 344 LEU Chi-restraints excluded: chain B residue 413 THR Chi-restraints excluded: chain B residue 417 SER Chi-restraints excluded: chain B residue 431 VAL Chi-restraints excluded: chain B residue 479 ILE Chi-restraints excluded: chain B residue 547 SER Chi-restraints excluded: chain B residue 549 LEU Chi-restraints excluded: chain B residue 554 THR Chi-restraints excluded: chain B residue 555 ILE Chi-restraints excluded: chain B residue 563 VAL Chi-restraints excluded: chain B residue 581 LEU Chi-restraints excluded: chain B residue 619 SER Chi-restraints excluded: chain B residue 652 LEU Chi-restraints excluded: chain B residue 657 VAL Chi-restraints excluded: chain B residue 687 CYS Chi-restraints excluded: chain B residue 718 GLN Chi-restraints excluded: chain B residue 729 SER Chi-restraints excluded: chain B residue 732 LEU Chi-restraints excluded: chain B residue 750 VAL Chi-restraints excluded: chain B residue 776 VAL Chi-restraints excluded: chain B residue 778 ASN Chi-restraints excluded: chain B residue 800 LEU Chi-restraints excluded: chain B residue 817 VAL Chi-restraints excluded: chain B residue 821 VAL Chi-restraints excluded: chain B residue 845 THR Chi-restraints excluded: chain B residue 847 VAL Chi-restraints excluded: chain B residue 886 LEU Chi-restraints excluded: chain B residue 888 SER Chi-restraints excluded: chain B residue 895 LEU Chi-restraints excluded: chain B residue 897 THR Chi-restraints excluded: chain B residue 928 VAL Chi-restraints excluded: chain B residue 988 LEU Chi-restraints excluded: chain B residue 994 MET Chi-restraints excluded: chain B residue 1079 ARG Chi-restraints excluded: chain B residue 1094 ILE Chi-restraints excluded: chain B residue 1192 SER Chi-restraints excluded: chain B residue 1216 SER Chi-restraints excluded: chain B residue 1239 ASP Chi-restraints excluded: chain B residue 1246 GLN Chi-restraints excluded: chain B residue 1256 VAL Chi-restraints excluded: chain B residue 1264 THR Chi-restraints excluded: chain C residue 194 LEU Chi-restraints excluded: chain C residue 272 VAL Chi-restraints excluded: chain C residue 366 VAL Chi-restraints excluded: chain C residue 383 THR Chi-restraints excluded: chain C residue 413 THR Chi-restraints excluded: chain C residue 458 THR Chi-restraints excluded: chain C residue 469 LEU Chi-restraints excluded: chain C residue 477 THR Chi-restraints excluded: chain C residue 528 ASN Chi-restraints excluded: chain C residue 532 ILE Chi-restraints excluded: chain C residue 595 LEU Chi-restraints excluded: chain C residue 687 CYS Chi-restraints excluded: chain C residue 702 LEU Chi-restraints excluded: chain C residue 715 ASN Chi-restraints excluded: chain C residue 719 ILE Chi-restraints excluded: chain C residue 758 THR Chi-restraints excluded: chain C residue 759 ASN Chi-restraints excluded: chain C residue 789 LEU Chi-restraints excluded: chain C residue 804 LYS Chi-restraints excluded: chain C residue 814 LEU Chi-restraints excluded: chain C residue 817 VAL Chi-restraints excluded: chain C residue 822 ILE Chi-restraints excluded: chain C residue 849 VAL Chi-restraints excluded: chain C residue 878 ASP Chi-restraints excluded: chain C residue 912 THR Chi-restraints excluded: chain C residue 930 THR Chi-restraints excluded: chain C residue 1134 GLU Chi-restraints excluded: chain C residue 1182 VAL Chi-restraints excluded: chain C residue 1192 SER Chi-restraints excluded: chain C residue 1200 ILE Chi-restraints excluded: chain C residue 1229 VAL Chi-restraints excluded: chain C residue 1239 ASP Chi-restraints excluded: chain C residue 1243 THR Chi-restraints excluded: chain C residue 1274 VAL Chi-restraints excluded: chain D residue 247 LEU Chi-restraints excluded: chain D residue 276 VAL Chi-restraints excluded: chain D residue 279 ASP Chi-restraints excluded: chain D residue 321 SER Chi-restraints excluded: chain D residue 331 ASN Chi-restraints excluded: chain D residue 360 HIS Chi-restraints excluded: chain D residue 366 VAL Chi-restraints excluded: chain D residue 444 MET Chi-restraints excluded: chain D residue 460 SER Chi-restraints excluded: chain D residue 516 ILE Chi-restraints excluded: chain D residue 517 SER Chi-restraints excluded: chain D residue 520 ILE Chi-restraints excluded: chain D residue 562 THR Chi-restraints excluded: chain D residue 572 SER Chi-restraints excluded: chain D residue 578 LEU Chi-restraints excluded: chain D residue 634 LEU Chi-restraints excluded: chain D residue 646 VAL Chi-restraints excluded: chain D residue 707 GLU Chi-restraints excluded: chain D residue 726 VAL Chi-restraints excluded: chain D residue 729 SER Chi-restraints excluded: chain D residue 732 LEU Chi-restraints excluded: chain D residue 741 LEU Chi-restraints excluded: chain D residue 777 ASP Chi-restraints excluded: chain D residue 786 THR Chi-restraints excluded: chain D residue 847 VAL Chi-restraints excluded: chain D residue 873 VAL Chi-restraints excluded: chain D residue 877 LEU Chi-restraints excluded: chain D residue 888 SER Chi-restraints excluded: chain D residue 967 GLU Chi-restraints excluded: chain D residue 981 ASP Chi-restraints excluded: chain D residue 1053 THR Chi-restraints excluded: chain D residue 1055 LEU Chi-restraints excluded: chain D residue 1064 ASP Chi-restraints excluded: chain D residue 1182 VAL Chi-restraints excluded: chain D residue 1190 ILE Chi-restraints excluded: chain D residue 1243 THR Chi-restraints excluded: chain D residue 1255 ASN Chi-restraints excluded: chain D residue 1274 VAL Chi-restraints excluded: chain E residue 244 THR Chi-restraints excluded: chain E residue 262 LEU Chi-restraints excluded: chain E residue 279 ASP Chi-restraints excluded: chain E residue 314 VAL Chi-restraints excluded: chain E residue 346 VAL Chi-restraints excluded: chain E residue 366 VAL Chi-restraints excluded: chain E residue 372 LEU Chi-restraints excluded: chain E residue 376 THR Chi-restraints excluded: chain E residue 383 THR Chi-restraints excluded: chain E residue 455 ASP Chi-restraints excluded: chain E residue 480 GLU Chi-restraints excluded: chain E residue 502 ASN Chi-restraints excluded: chain E residue 542 LEU Chi-restraints excluded: chain E residue 543 LEU Chi-restraints excluded: chain E residue 547 SER Chi-restraints excluded: chain E residue 555 ILE Chi-restraints excluded: chain E residue 581 LEU Chi-restraints excluded: chain E residue 587 ASP Chi-restraints excluded: chain E residue 604 VAL Chi-restraints excluded: chain E residue 619 SER Chi-restraints excluded: chain E residue 698 ASP Chi-restraints excluded: chain E residue 708 ILE Chi-restraints excluded: chain E residue 719 ILE Chi-restraints excluded: chain E residue 752 THR Chi-restraints excluded: chain E residue 756 ASP Chi-restraints excluded: chain E residue 758 THR Chi-restraints excluded: chain E residue 776 VAL Chi-restraints excluded: chain E residue 847 VAL Chi-restraints excluded: chain E residue 857 ILE Chi-restraints excluded: chain E residue 920 ARG Chi-restraints excluded: chain E residue 924 THR Chi-restraints excluded: chain E residue 945 VAL Chi-restraints excluded: chain E residue 988 LEU Chi-restraints excluded: chain E residue 989 SER Chi-restraints excluded: chain E residue 1044 ASP Chi-restraints excluded: chain E residue 1065 LEU Chi-restraints excluded: chain E residue 1070 ASP Chi-restraints excluded: chain E residue 1087 MET Chi-restraints excluded: chain E residue 1105 GLU Chi-restraints excluded: chain E residue 1135 LEU Chi-restraints excluded: chain E residue 1171 THR Chi-restraints excluded: chain E residue 1174 SER Chi-restraints excluded: chain E residue 1175 ILE Chi-restraints excluded: chain E residue 1239 ASP Chi-restraints excluded: chain E residue 1252 ASP Chi-restraints excluded: chain E residue 1255 ASN Chi-restraints excluded: chain H residue 12 SER Chi-restraints excluded: chain H residue 29 ASP Chi-restraints excluded: chain H residue 64 GLN Chi-restraints excluded: chain H residue 67 VAL Chi-restraints excluded: chain H residue 91 ARG Chi-restraints excluded: chain H residue 109 ASP Chi-restraints excluded: chain H residue 138 VAL Chi-restraints excluded: chain H residue 143 ILE Chi-restraints excluded: chain H residue 173 LEU Chi-restraints excluded: chain H residue 217 SER Chi-restraints excluded: chain H residue 228 THR Chi-restraints excluded: chain H residue 231 ASN Chi-restraints excluded: chain H residue 242 VAL Chi-restraints excluded: chain H residue 316 ARG Chi-restraints excluded: chain H residue 351 VAL Chi-restraints excluded: chain H residue 377 LEU Chi-restraints excluded: chain H residue 381 ILE Chi-restraints excluded: chain H residue 384 LEU Chi-restraints excluded: chain H residue 387 LEU Chi-restraints excluded: chain H residue 521 HIS Chi-restraints excluded: chain H residue 559 ILE Chi-restraints excluded: chain H residue 574 VAL Chi-restraints excluded: chain H residue 578 VAL Chi-restraints excluded: chain H residue 703 VAL Chi-restraints excluded: chain H residue 731 CYS Chi-restraints excluded: chain H residue 786 THR Chi-restraints excluded: chain H residue 796 ASP Chi-restraints excluded: chain H residue 828 LEU Chi-restraints excluded: chain H residue 942 ILE Chi-restraints excluded: chain H residue 982 VAL Chi-restraints excluded: chain H residue 1001 LEU Chi-restraints excluded: chain I residue 80 SER Chi-restraints excluded: chain I residue 98 LEU Chi-restraints excluded: chain I residue 103 ILE Chi-restraints excluded: chain I residue 109 ASP Chi-restraints excluded: chain I residue 125 SER Chi-restraints excluded: chain I residue 126 ASN Chi-restraints excluded: chain I residue 138 VAL Chi-restraints excluded: chain I residue 179 SER Chi-restraints excluded: chain I residue 192 LEU Chi-restraints excluded: chain I residue 203 THR Chi-restraints excluded: chain I residue 255 LEU Chi-restraints excluded: chain I residue 292 VAL Chi-restraints excluded: chain I residue 303 VAL Chi-restraints excluded: chain I residue 332 SER Chi-restraints excluded: chain I residue 341 GLU Chi-restraints excluded: chain I residue 351 VAL Chi-restraints excluded: chain I residue 367 TYR Chi-restraints excluded: chain I residue 377 LEU Chi-restraints excluded: chain I residue 381 ILE Chi-restraints excluded: chain I residue 387 LEU Chi-restraints excluded: chain I residue 518 SER Chi-restraints excluded: chain I residue 521 HIS Chi-restraints excluded: chain I residue 559 ILE Chi-restraints excluded: chain I residue 578 VAL Chi-restraints excluded: chain I residue 586 ASP Chi-restraints excluded: chain I residue 606 THR Chi-restraints excluded: chain I residue 616 ILE Chi-restraints excluded: chain I residue 648 ASN Chi-restraints excluded: chain I residue 706 ILE Chi-restraints excluded: chain I residue 787 ILE Chi-restraints excluded: chain I residue 799 ASN Chi-restraints excluded: chain I residue 828 LEU Chi-restraints excluded: chain J residue 53 GLU Chi-restraints excluded: chain J residue 71 GLN Chi-restraints excluded: chain J residue 93 LEU Chi-restraints excluded: chain J residue 109 ASP Chi-restraints excluded: chain J residue 111 VAL Chi-restraints excluded: chain J residue 138 VAL Chi-restraints excluded: chain J residue 143 ILE Chi-restraints excluded: chain J residue 154 SER Chi-restraints excluded: chain J residue 155 GLN Chi-restraints excluded: chain J residue 224 TYR Chi-restraints excluded: chain J residue 228 THR Chi-restraints excluded: chain J residue 283 TYR Chi-restraints excluded: chain J residue 290 GLN Chi-restraints excluded: chain J residue 295 ASP Chi-restraints excluded: chain J residue 351 VAL Chi-restraints excluded: chain J residue 367 TYR Chi-restraints excluded: chain J residue 377 LEU Chi-restraints excluded: chain J residue 381 ILE Chi-restraints excluded: chain J residue 425 ASP Chi-restraints excluded: chain J residue 453 LEU Chi-restraints excluded: chain J residue 521 HIS Chi-restraints excluded: chain J residue 711 ILE Chi-restraints excluded: chain J residue 741 ILE Chi-restraints excluded: chain J residue 769 LEU Chi-restraints excluded: chain J residue 840 ILE Chi-restraints excluded: chain J residue 924 ILE Chi-restraints excluded: chain J residue 982 VAL Chi-restraints excluded: chain J residue 995 LEU Chi-restraints excluded: chain J residue 1012 MET Chi-restraints excluded: chain K residue 18 ILE Chi-restraints excluded: chain K residue 37 SER Chi-restraints excluded: chain K residue 69 ASP Chi-restraints excluded: chain K residue 98 LEU Chi-restraints excluded: chain K residue 109 ASP Chi-restraints excluded: chain K residue 133 LEU Chi-restraints excluded: chain K residue 146 LEU Chi-restraints excluded: chain K residue 213 THR Chi-restraints excluded: chain K residue 250 ASN Chi-restraints excluded: chain K residue 252 THR Chi-restraints excluded: chain K residue 283 TYR Chi-restraints excluded: chain K residue 290 GLN Chi-restraints excluded: chain K residue 342 THR Chi-restraints excluded: chain K residue 377 LEU Chi-restraints excluded: chain K residue 521 HIS Chi-restraints excluded: chain K residue 522 SER Chi-restraints excluded: chain K residue 528 LEU Chi-restraints excluded: chain K residue 556 LYS Chi-restraints excluded: chain K residue 559 ILE Chi-restraints excluded: chain K residue 574 VAL Chi-restraints excluded: chain K residue 578 VAL Chi-restraints excluded: chain K residue 606 THR Chi-restraints excluded: chain K residue 691 LEU Chi-restraints excluded: chain K residue 837 LEU Chi-restraints excluded: chain K residue 840 ILE Chi-restraints excluded: chain K residue 982 VAL Chi-restraints excluded: chain L residue 67 VAL Chi-restraints excluded: chain L residue 105 THR Chi-restraints excluded: chain L residue 109 ASP Chi-restraints excluded: chain L residue 111 VAL Chi-restraints excluded: chain L residue 125 SER Chi-restraints excluded: chain L residue 133 LEU Chi-restraints excluded: chain L residue 192 LEU Chi-restraints excluded: chain L residue 217 SER Chi-restraints excluded: chain L residue 222 VAL Chi-restraints excluded: chain L residue 229 ASN Chi-restraints excluded: chain L residue 242 VAL Chi-restraints excluded: chain L residue 260 CYS Chi-restraints excluded: chain L residue 304 LEU Chi-restraints excluded: chain L residue 351 VAL Chi-restraints excluded: chain L residue 387 LEU Chi-restraints excluded: chain L residue 411 ASP Chi-restraints excluded: chain L residue 453 LEU Chi-restraints excluded: chain L residue 458 ASP Chi-restraints excluded: chain L residue 559 ILE Chi-restraints excluded: chain L residue 574 VAL Chi-restraints excluded: chain L residue 606 THR Chi-restraints excluded: chain L residue 616 ILE Chi-restraints excluded: chain L residue 641 ILE Chi-restraints excluded: chain L residue 706 ILE Chi-restraints excluded: chain L residue 708 ILE Chi-restraints excluded: chain L residue 799 ASN Chi-restraints excluded: chain L residue 840 ILE Chi-restraints excluded: chain R residue 25 ASP Chi-restraints excluded: chain R residue 34 PHE Chi-restraints excluded: chain R residue 132 ILE Chi-restraints excluded: chain R residue 151 LEU Chi-restraints excluded: chain R residue 256 ILE Chi-restraints excluded: chain R residue 264 SER Chi-restraints excluded: chain R residue 270 ILE Chi-restraints excluded: chain R residue 299 TRP Chi-restraints excluded: chain R residue 307 LYS Chi-restraints excluded: chain R residue 317 SER Chi-restraints excluded: chain R residue 330 LYS Chi-restraints excluded: chain R residue 421 ILE Chi-restraints excluded: chain R residue 425 LEU Chi-restraints excluded: chain R residue 554 ASN Chi-restraints excluded: chain R residue 567 VAL Chi-restraints excluded: chain R residue 570 LEU Chi-restraints excluded: chain R residue 608 GLU Chi-restraints excluded: chain R residue 613 SER Chi-restraints excluded: chain R residue 631 SER Chi-restraints excluded: chain R residue 650 HIS Chi-restraints excluded: chain R residue 652 SER Chi-restraints excluded: chain R residue 666 SER Chi-restraints excluded: chain R residue 678 THR Chi-restraints excluded: chain R residue 728 ASN Chi-restraints excluded: chain R residue 739 ILE Chi-restraints excluded: chain R residue 741 ASP Chi-restraints excluded: chain R residue 778 THR Chi-restraints excluded: chain R residue 800 ILE Chi-restraints excluded: chain R residue 863 LEU Chi-restraints excluded: chain R residue 884 ASP Chi-restraints excluded: chain R residue 956 LYS Chi-restraints excluded: chain R residue 1045 SER Chi-restraints excluded: chain R residue 1070 SER Chi-restraints excluded: chain R residue 1077 LEU Chi-restraints excluded: chain R residue 1081 ILE Chi-restraints excluded: chain R residue 1087 ASP Chi-restraints excluded: chain R residue 1131 LEU Chi-restraints excluded: chain R residue 1168 ASN Chi-restraints excluded: chain R residue 1176 VAL Chi-restraints excluded: chain R residue 1207 LEU Chi-restraints excluded: chain R residue 1209 THR Chi-restraints excluded: chain R residue 1210 ASP Chi-restraints excluded: chain R residue 1225 LEU Chi-restraints excluded: chain R residue 1236 VAL Chi-restraints excluded: chain R residue 1251 SER Chi-restraints excluded: chain U residue 11 ASP Chi-restraints excluded: chain U residue 34 ASP Chi-restraints excluded: chain U residue 63 LEU Chi-restraints excluded: chain U residue 64 VAL Chi-restraints excluded: chain U residue 83 LEU Chi-restraints excluded: chain U residue 128 SER Chi-restraints excluded: chain U residue 137 SER Chi-restraints excluded: chain U residue 145 ILE Chi-restraints excluded: chain U residue 204 VAL Chi-restraints excluded: chain U residue 212 THR Chi-restraints excluded: chain U residue 217 VAL Chi-restraints excluded: chain U residue 307 VAL Chi-restraints excluded: chain U residue 319 ILE Chi-restraints excluded: chain U residue 335 ILE Chi-restraints excluded: chain U residue 352 LEU Chi-restraints excluded: chain U residue 359 ASP Chi-restraints excluded: chain U residue 455 THR Chi-restraints excluded: chain U residue 473 LEU Chi-restraints excluded: chain U residue 474 ASP Chi-restraints excluded: chain U residue 475 ASP Chi-restraints excluded: chain U residue 486 VAL Chi-restraints excluded: chain U residue 506 LEU Chi-restraints excluded: chain U residue 534 LEU Chi-restraints excluded: chain U residue 578 MET Chi-restraints excluded: chain U residue 591 LEU Chi-restraints excluded: chain U residue 597 CYS Chi-restraints excluded: chain U residue 610 ASP Chi-restraints excluded: chain U residue 667 VAL Chi-restraints excluded: chain U residue 669 VAL Chi-restraints excluded: chain U residue 681 VAL Chi-restraints excluded: chain U residue 690 ASN Chi-restraints excluded: chain U residue 695 LYS Chi-restraints excluded: chain a residue 196 LEU Chi-restraints excluded: chain a residue 224 ILE Chi-restraints excluded: chain a residue 301 VAL Chi-restraints excluded: chain a residue 366 VAL Chi-restraints excluded: chain a residue 413 THR Chi-restraints excluded: chain a residue 431 VAL Chi-restraints excluded: chain a residue 455 ASP Chi-restraints excluded: chain a residue 479 ILE Chi-restraints excluded: chain a residue 480 GLU Chi-restraints excluded: chain a residue 504 LEU Chi-restraints excluded: chain a residue 543 LEU Chi-restraints excluded: chain a residue 557 SER Chi-restraints excluded: chain a residue 661 THR Chi-restraints excluded: chain a residue 723 THR Chi-restraints excluded: chain a residue 809 MET Chi-restraints excluded: chain a residue 833 VAL Chi-restraints excluded: chain a residue 856 THR Chi-restraints excluded: chain a residue 858 THR Chi-restraints excluded: chain a residue 867 THR Chi-restraints excluded: chain a residue 875 LEU Chi-restraints excluded: chain a residue 905 ILE Chi-restraints excluded: chain a residue 908 MET Chi-restraints excluded: chain a residue 939 SER Chi-restraints excluded: chain a residue 948 TYR Chi-restraints excluded: chain a residue 1059 LEU Chi-restraints excluded: chain a residue 1164 SER Chi-restraints excluded: chain a residue 1189 ASP Chi-restraints excluded: chain a residue 1199 ILE Chi-restraints excluded: chain a residue 1209 LEU Chi-restraints excluded: chain a residue 1211 CYS Chi-restraints excluded: chain a residue 1247 LEU Chi-restraints excluded: chain a residue 1249 GLU Chi-restraints excluded: chain a residue 1250 VAL Chi-restraints excluded: chain a residue 1260 TYR Chi-restraints excluded: chain b residue 190 LEU Chi-restraints excluded: chain b residue 224 ILE Chi-restraints excluded: chain b residue 262 LEU Chi-restraints excluded: chain b residue 305 VAL Chi-restraints excluded: chain b residue 315 ASP Chi-restraints excluded: chain b residue 366 VAL Chi-restraints excluded: chain b residue 391 LEU Chi-restraints excluded: chain b residue 479 ILE Chi-restraints excluded: chain b residue 491 VAL Chi-restraints excluded: chain b residue 509 ILE Chi-restraints excluded: chain b residue 516 ILE Chi-restraints excluded: chain b residue 595 LEU Chi-restraints excluded: chain b residue 610 ASP Chi-restraints excluded: chain b residue 619 SER Chi-restraints excluded: chain b residue 657 VAL Chi-restraints excluded: chain b residue 723 THR Chi-restraints excluded: chain b residue 738 VAL Chi-restraints excluded: chain b residue 743 ILE Chi-restraints excluded: chain b residue 752 THR Chi-restraints excluded: chain b residue 754 THR Chi-restraints excluded: chain b residue 755 LEU Chi-restraints excluded: chain b residue 790 VAL Chi-restraints excluded: chain b residue 822 ILE Chi-restraints excluded: chain b residue 886 LEU Chi-restraints excluded: chain b residue 938 ILE Chi-restraints excluded: chain b residue 948 TYR Chi-restraints excluded: chain b residue 987 LEU Chi-restraints excluded: chain b residue 988 LEU Chi-restraints excluded: chain b residue 1053 THR Chi-restraints excluded: chain b residue 1070 ASP Chi-restraints excluded: chain b residue 1088 ASN Chi-restraints excluded: chain b residue 1093 MET Chi-restraints excluded: chain b residue 1100 MET Chi-restraints excluded: chain b residue 1141 MET Chi-restraints excluded: chain b residue 1182 VAL Chi-restraints excluded: chain c residue 262 LEU Chi-restraints excluded: chain c residue 391 LEU Chi-restraints excluded: chain c residue 480 GLU Chi-restraints excluded: chain c residue 491 VAL Chi-restraints excluded: chain c residue 493 VAL Chi-restraints excluded: chain c residue 540 SER Chi-restraints excluded: chain c residue 543 LEU Chi-restraints excluded: chain c residue 636 LEU Chi-restraints excluded: chain c residue 640 THR Chi-restraints excluded: chain c residue 723 THR Chi-restraints excluded: chain c residue 751 THR Chi-restraints excluded: chain c residue 806 MET Chi-restraints excluded: chain c residue 858 THR Chi-restraints excluded: chain c residue 862 LEU Chi-restraints excluded: chain c residue 932 VAL Chi-restraints excluded: chain c residue 1015 MET Chi-restraints excluded: chain c residue 1037 LEU Chi-restraints excluded: chain c residue 1040 ILE Chi-restraints excluded: chain c residue 1093 MET Chi-restraints excluded: chain c residue 1118 ASN Chi-restraints excluded: chain c residue 1137 ILE Chi-restraints excluded: chain c residue 1182 VAL Chi-restraints excluded: chain c residue 1212 THR Chi-restraints excluded: chain c residue 1225 LYS Chi-restraints excluded: chain c residue 1255 ASN Chi-restraints excluded: chain c residue 1257 VAL Chi-restraints excluded: chain c residue 1267 ILE Chi-restraints excluded: chain c residue 1268 THR Chi-restraints excluded: chain c residue 1270 VAL Chi-restraints excluded: chain c residue 1271 VAL Chi-restraints excluded: chain d residue 191 PHE Chi-restraints excluded: chain d residue 196 LEU Chi-restraints excluded: chain d residue 238 ASP Chi-restraints excluded: chain d residue 256 VAL Chi-restraints excluded: chain d residue 280 VAL Chi-restraints excluded: chain d residue 281 LEU Chi-restraints excluded: chain d residue 294 SER Chi-restraints excluded: chain d residue 308 THR Chi-restraints excluded: chain d residue 341 THR Chi-restraints excluded: chain d residue 345 SER Chi-restraints excluded: chain d residue 361 MET Chi-restraints excluded: chain d residue 393 SER Chi-restraints excluded: chain d residue 415 ASN Chi-restraints excluded: chain d residue 439 MET Chi-restraints excluded: chain d residue 505 MET Chi-restraints excluded: chain d residue 517 SER Chi-restraints excluded: chain d residue 578 LEU Chi-restraints excluded: chain d residue 610 ASP Chi-restraints excluded: chain d residue 640 THR Chi-restraints excluded: chain d residue 657 VAL Chi-restraints excluded: chain d residue 660 GLU Chi-restraints excluded: chain d residue 723 THR Chi-restraints excluded: chain d residue 732 LEU Chi-restraints excluded: chain d residue 751 THR Chi-restraints excluded: chain d residue 788 SER Chi-restraints excluded: chain d residue 789 LEU Chi-restraints excluded: chain d residue 790 VAL Chi-restraints excluded: chain d residue 845 THR Chi-restraints excluded: chain d residue 894 ASP Chi-restraints excluded: chain d residue 930 THR Chi-restraints excluded: chain d residue 973 MET Chi-restraints excluded: chain d residue 983 LEU Chi-restraints excluded: chain d residue 984 LEU Chi-restraints excluded: chain d residue 985 GLU Chi-restraints excluded: chain d residue 987 LEU Chi-restraints excluded: chain d residue 1024 VAL Chi-restraints excluded: chain d residue 1065 LEU Chi-restraints excluded: chain d residue 1070 ASP Chi-restraints excluded: chain d residue 1107 ASN Chi-restraints excluded: chain d residue 1141 MET Chi-restraints excluded: chain d residue 1171 THR Chi-restraints excluded: chain d residue 1182 VAL Chi-restraints excluded: chain d residue 1212 THR Chi-restraints excluded: chain d residue 1247 LEU Chi-restraints excluded: chain d residue 1251 VAL Chi-restraints excluded: chain d residue 1268 THR Chi-restraints excluded: chain e residue 243 LYS Chi-restraints excluded: chain e residue 247 LEU Chi-restraints excluded: chain e residue 256 VAL Chi-restraints excluded: chain e residue 289 SER Chi-restraints excluded: chain e residue 344 LEU Chi-restraints excluded: chain e residue 373 ASN Chi-restraints excluded: chain e residue 390 ASN Chi-restraints excluded: chain e residue 419 ILE Chi-restraints excluded: chain e residue 519 ILE Chi-restraints excluded: chain e residue 552 ASP Chi-restraints excluded: chain e residue 562 THR Chi-restraints excluded: chain e residue 564 SER Chi-restraints excluded: chain e residue 566 SER Chi-restraints excluded: chain e residue 581 LEU Chi-restraints excluded: chain e residue 589 SER Chi-restraints excluded: chain e residue 604 VAL Chi-restraints excluded: chain e residue 628 ASP Chi-restraints excluded: chain e residue 632 LEU Chi-restraints excluded: chain e residue 634 LEU Chi-restraints excluded: chain e residue 668 ILE Chi-restraints excluded: chain e residue 680 THR Chi-restraints excluded: chain e residue 751 THR Chi-restraints excluded: chain e residue 806 MET Chi-restraints excluded: chain e residue 905 ILE Chi-restraints excluded: chain e residue 982 MET Chi-restraints excluded: chain e residue 994 MET Chi-restraints excluded: chain e residue 1024 VAL Chi-restraints excluded: chain e residue 1034 GLU Chi-restraints excluded: chain e residue 1141 MET Chi-restraints excluded: chain e residue 1147 MET Chi-restraints excluded: chain e residue 1164 SER Chi-restraints excluded: chain e residue 1175 ILE Chi-restraints excluded: chain e residue 1182 VAL Chi-restraints excluded: chain e residue 1187 ASP Chi-restraints excluded: chain e residue 1209 LEU Chi-restraints excluded: chain e residue 1212 THR Chi-restraints excluded: chain e residue 1216 SER Chi-restraints excluded: chain e residue 1239 ASP Chi-restraints excluded: chain e residue 1250 VAL Chi-restraints excluded: chain e residue 1272 MET Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1811 random chunks: chunk 1689 optimal weight: 3.9990 chunk 197 optimal weight: 6.9990 chunk 998 optimal weight: 5.9990 chunk 1279 optimal weight: 0.0970 chunk 991 optimal weight: 30.0000 chunk 1474 optimal weight: 9.9990 chunk 978 optimal weight: 5.9990 chunk 1745 optimal weight: 2.9990 chunk 1092 optimal weight: 9.9990 chunk 1064 optimal weight: 7.9990 chunk 805 optimal weight: 8.9990 overall best weight: 3.8186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 146 ASN ** 3 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 228 GLN A 246 GLN ** A 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 502 ASN A 746 GLN ** A1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 441 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 778 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 230 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 625 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 710 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 759 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C1205 ASN ** C1237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 331 ASN ** D 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 360 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 502 ASN ** D 537 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 671 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 749 ASN ** D1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 441 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 550 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 64 GLN ** H 284 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 617 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 713 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 549 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 617 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 313 GLN ** K 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K1024 HIS ** L 313 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 549 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 241 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 542 HIS R 550 ASN R 580 GLN ** R 864 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R1195 HIS U 33 ASN ** U 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 527 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 234 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 774 ASN b1125 GLN b1158 ASN ** b1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 278 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 307 HIS ** c 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 415 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 524 ASN ** d 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 704 GLN d 774 ASN d 898 ASN ** d1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 654 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 774 ASN Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8574 moved from start: 0.3998 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.065 147121 Z= 0.262 Angle : 0.656 11.706 201004 Z= 0.321 Chirality : 0.045 0.321 22779 Planarity : 0.004 0.094 26002 Dihedral : 4.955 40.166 19922 Min Nonbonded Distance : 2.100 Molprobity Statistics. All-atom Clashscore : 12.18 Ramachandran Plot: Outliers : 0.07 % Allowed : 6.55 % Favored : 93.38 % Rotamer: Outliers : 4.63 % Allowed : 18.23 % Favored : 77.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.08 % Cis-general : 0.00 % Twisted Proline : 0.16 % Twisted General : 0.05 % 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: -0.99 (0.06), residues: 18110 helix: 1.00 (0.07), residues: 6001 sheet: -1.37 (0.11), residues: 2008 loop : -1.59 (0.06), residues: 10101 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.037 0.001 TRP R 299 HIS 0.021 0.001 HIS K1024 PHE 0.032 0.001 PHE c 191 TYR 0.029 0.001 TYR J 744 ARG 0.013 0.000 ARG H 61 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36220 Ramachandran restraints generated. 18110 Oldfield, 0 Emsley, 18110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36220 Ramachandran restraints generated. 18110 Oldfield, 0 Emsley, 18110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3514 residues out of total 15916 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 737 poor density : 2777 time to evaluate : 12.209 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 63 GLN cc_start: 0.8999 (mm-40) cc_final: 0.8645 (mm-40) REVERT: 2 109 GLN cc_start: 0.8941 (tp40) cc_final: 0.8453 (tp40) REVERT: 3 53 TYR cc_start: 0.8467 (t80) cc_final: 0.8059 (t80) REVERT: 3 77 ASP cc_start: 0.7423 (t0) cc_final: 0.7222 (t0) REVERT: 3 93 ASN cc_start: 0.9065 (t0) cc_final: 0.8831 (t0) REVERT: 3 147 GLN cc_start: 0.8635 (tm-30) cc_final: 0.8104 (tm-30) REVERT: 4 77 ASP cc_start: 0.8408 (p0) cc_final: 0.7999 (p0) REVERT: 4 107 LYS cc_start: 0.9210 (tppt) cc_final: 0.8815 (ptmt) REVERT: 5 78 GLU cc_start: 0.8388 (mp0) cc_final: 0.8169 (mp0) REVERT: 5 95 HIS cc_start: 0.7724 (t70) cc_final: 0.6447 (t70) REVERT: 5 99 ARG cc_start: 0.8479 (ttp-110) cc_final: 0.8092 (ttm-80) REVERT: 5 100 ASP cc_start: 0.8478 (m-30) cc_final: 0.8146 (m-30) REVERT: 5 117 LYS cc_start: 0.9466 (ttpp) cc_final: 0.9187 (ttpp) REVERT: 5 138 ASN cc_start: 0.9177 (t0) cc_final: 0.8735 (t0) REVERT: 5 150 MET cc_start: 0.9068 (tpp) cc_final: 0.8818 (tpp) REVERT: A 244 THR cc_start: 0.9132 (m) cc_final: 0.8790 (p) REVERT: A 528 ASN cc_start: 0.8076 (t0) cc_final: 0.7653 (t0) REVERT: A 605 THR cc_start: 0.9049 (m) cc_final: 0.8694 (p) REVERT: A 660 GLU cc_start: 0.6724 (tp30) cc_final: 0.5395 (mm-30) REVERT: A 664 MET cc_start: 0.8699 (tpp) cc_final: 0.8376 (tpp) REVERT: A 846 MET cc_start: 0.8613 (tmm) cc_final: 0.8329 (tmm) REVERT: A 867 THR cc_start: 0.9445 (OUTLIER) cc_final: 0.9239 (m) REVERT: A 890 LYS cc_start: 0.9063 (pttp) cc_final: 0.8679 (ptpp) REVERT: A 956 ARG cc_start: 0.8217 (mmm-85) cc_final: 0.7921 (mmm-85) REVERT: A 1101 MET cc_start: 0.4280 (pmm) cc_final: 0.4017 (pmm) REVERT: A 1120 ARG cc_start: 0.8511 (tpt-90) cc_final: 0.8279 (tpt-90) REVERT: A 1237 ASN cc_start: 0.8708 (t0) cc_final: 0.8163 (t0) REVERT: A 1247 LEU cc_start: 0.8837 (OUTLIER) cc_final: 0.8579 (tm) REVERT: B 190 LEU cc_start: 0.7893 (OUTLIER) cc_final: 0.7622 (mm) REVERT: B 364 GLU cc_start: 0.7448 (mt-10) cc_final: 0.7225 (mt-10) REVERT: B 778 ASN cc_start: 0.8610 (OUTLIER) cc_final: 0.8316 (t0) REVERT: B 800 LEU cc_start: 0.9563 (OUTLIER) cc_final: 0.9282 (mp) REVERT: B 855 ASP cc_start: 0.7859 (p0) cc_final: 0.7524 (p0) REVERT: B 978 ASP cc_start: 0.8311 (t0) cc_final: 0.7969 (t0) REVERT: B 1026 LEU cc_start: 0.9378 (tp) cc_final: 0.9149 (tp) REVERT: C 182 GLN cc_start: 0.7988 (pt0) cc_final: 0.7260 (tt0) REVERT: C 650 MET cc_start: 0.8735 (mmm) cc_final: 0.8445 (mmm) REVERT: C 702 LEU cc_start: 0.9414 (OUTLIER) cc_final: 0.9050 (mm) REVERT: C 948 TYR cc_start: 0.8292 (m-80) cc_final: 0.7757 (m-80) REVERT: C 1014 GLU cc_start: 0.5251 (mm-30) cc_final: 0.3397 (mm-30) REVERT: C 1029 GLU cc_start: 0.7772 (tt0) cc_final: 0.7519 (tt0) REVERT: C 1121 TYR cc_start: 0.8938 (t80) cc_final: 0.8541 (t80) REVERT: C 1135 LEU cc_start: 0.9200 (tp) cc_final: 0.8995 (tt) REVERT: C 1152 ASP cc_start: 0.8614 (t0) cc_final: 0.8378 (t0) REVERT: D 558 ASN cc_start: 0.8546 (m110) cc_final: 0.8211 (m110) REVERT: D 720 ARG cc_start: 0.7672 (mtm180) cc_final: 0.6790 (mtm180) REVERT: D 791 SER cc_start: 0.8950 (m) cc_final: 0.8702 (p) REVERT: D 943 TYR cc_start: 0.8663 (m-80) cc_final: 0.8024 (m-80) REVERT: D 1101 MET cc_start: 0.8272 (mmm) cc_final: 0.7221 (pmm) REVERT: D 1112 LEU cc_start: 0.8846 (tp) cc_final: 0.8533 (tp) REVERT: D 1171 THR cc_start: 0.8784 (m) cc_final: 0.8563 (p) REVERT: E 222 GLU cc_start: 0.9008 (tp30) cc_final: 0.8225 (tp30) REVERT: E 495 SER cc_start: 0.8985 (t) cc_final: 0.8762 (p) REVERT: E 502 ASN cc_start: 0.8669 (OUTLIER) cc_final: 0.8346 (t0) REVERT: E 544 GLN cc_start: 0.9029 (tm-30) cc_final: 0.8515 (tm-30) REVERT: E 558 ASN cc_start: 0.8869 (m-40) cc_final: 0.8605 (m110) REVERT: E 592 ARG cc_start: 0.8243 (mtt90) cc_final: 0.7930 (mtt-85) REVERT: E 920 ARG cc_start: 0.8955 (OUTLIER) cc_final: 0.8640 (tpt90) REVERT: E 978 ASP cc_start: 0.7887 (t0) cc_final: 0.7652 (t0) REVERT: E 981 ASP cc_start: 0.8574 (p0) cc_final: 0.8319 (p0) REVERT: E 1014 GLU cc_start: 0.5644 (mm-30) cc_final: 0.3592 (mm-30) REVERT: E 1087 MET cc_start: 0.8179 (OUTLIER) cc_final: 0.7595 (tmm) REVERT: H 12 SER cc_start: 0.8438 (OUTLIER) cc_final: 0.8091 (t) REVERT: H 33 ASP cc_start: 0.8483 (m-30) cc_final: 0.8025 (m-30) REVERT: H 99 ARG cc_start: 0.9239 (ttp80) cc_final: 0.8744 (ttp80) REVERT: H 142 MET cc_start: 0.8437 (mtp) cc_final: 0.8080 (mtp) REVERT: H 173 LEU cc_start: 0.9051 (OUTLIER) cc_final: 0.8801 (tt) REVERT: H 175 MET cc_start: 0.8895 (tpp) cc_final: 0.8483 (mmm) REVERT: H 262 GLU cc_start: 0.9034 (tp30) cc_final: 0.8766 (tp30) REVERT: H 420 LEU cc_start: 0.9283 (mt) cc_final: 0.9066 (tp) REVERT: H 453 LEU cc_start: 0.8035 (OUTLIER) cc_final: 0.7740 (mm) REVERT: H 639 MET cc_start: 0.6270 (ptp) cc_final: 0.6030 (ptp) REVERT: H 828 LEU cc_start: 0.8980 (OUTLIER) cc_final: 0.8469 (tm) REVERT: H 889 MET cc_start: 0.8857 (mmm) cc_final: 0.8576 (mmm) REVERT: H 901 MET cc_start: 0.8698 (pmm) cc_final: 0.8393 (ptp) REVERT: H 963 MET cc_start: 0.7406 (mpp) cc_final: 0.6355 (mmt) REVERT: I 17 THR cc_start: 0.8620 (m) cc_final: 0.8420 (p) REVERT: I 127 GLN cc_start: 0.9096 (mm-40) cc_final: 0.8824 (mm110) REVERT: I 162 GLU cc_start: 0.8217 (tp30) cc_final: 0.7660 (tp30) REVERT: I 192 LEU cc_start: 0.8992 (OUTLIER) cc_final: 0.8767 (mp) REVERT: I 250 ASN cc_start: 0.8600 (OUTLIER) cc_final: 0.8044 (p0) REVERT: I 253 ASP cc_start: 0.8495 (m-30) cc_final: 0.8288 (m-30) REVERT: I 367 TYR cc_start: 0.7546 (OUTLIER) cc_final: 0.5596 (p90) REVERT: I 464 ASP cc_start: 0.8668 (p0) cc_final: 0.8160 (p0) REVERT: I 787 ILE cc_start: 0.9255 (OUTLIER) cc_final: 0.8938 (mm) REVERT: I 809 MET cc_start: 0.8663 (tpp) cc_final: 0.8436 (tpp) REVERT: I 828 LEU cc_start: 0.8412 (OUTLIER) cc_final: 0.7790 (tm) REVERT: J 155 GLN cc_start: 0.9066 (OUTLIER) cc_final: 0.8585 (mt0) REVERT: J 174 GLN cc_start: 0.8661 (tt0) cc_final: 0.7965 (tt0) REVERT: J 191 ASP cc_start: 0.8576 (p0) cc_final: 0.8194 (p0) REVERT: J 200 TYR cc_start: 0.8850 (m-80) cc_final: 0.8509 (m-80) REVERT: J 283 TYR cc_start: 0.8776 (OUTLIER) cc_final: 0.6401 (m-80) REVERT: J 290 GLN cc_start: 0.4634 (OUTLIER) cc_final: 0.3230 (mt0) REVERT: J 349 ARG cc_start: 0.4397 (mtt-85) cc_final: 0.4078 (mtt90) REVERT: J 525 ASP cc_start: 0.7311 (p0) cc_final: 0.7005 (p0) REVERT: J 526 GLN cc_start: 0.8162 (mt0) cc_final: 0.7626 (mt0) REVERT: J 706 ILE cc_start: 0.9219 (pt) cc_final: 0.8894 (pt) REVERT: J 769 LEU cc_start: 0.9071 (OUTLIER) cc_final: 0.8661 (pp) REVERT: J 809 MET cc_start: 0.9083 (mmm) cc_final: 0.8866 (mmm) REVERT: J 835 LYS cc_start: 0.8443 (pttm) cc_final: 0.8184 (mtmm) REVERT: J 924 ILE cc_start: 0.9368 (OUTLIER) cc_final: 0.9082 (mm) REVERT: J 934 ARG cc_start: 0.8604 (mmm160) cc_final: 0.8400 (tpp80) REVERT: J 963 MET cc_start: 0.7949 (mmm) cc_final: 0.7463 (mmm) REVERT: K 23 ARG cc_start: 0.8026 (pmm-80) cc_final: 0.7753 (pmm-80) REVERT: K 101 TYR cc_start: 0.8527 (m-10) cc_final: 0.8206 (m-80) REVERT: K 175 MET cc_start: 0.8627 (tpp) cc_final: 0.8385 (mmm) REVERT: K 250 ASN cc_start: 0.8448 (OUTLIER) cc_final: 0.8199 (p0) REVERT: K 290 GLN cc_start: 0.5220 (OUTLIER) cc_final: 0.4175 (mt0) REVERT: K 707 GLU cc_start: 0.8396 (pp20) cc_final: 0.8177 (pm20) REVERT: K 736 ASN cc_start: 0.8044 (OUTLIER) cc_final: 0.7807 (t0) REVERT: K 840 ILE cc_start: 0.9331 (OUTLIER) cc_final: 0.9108 (pp) REVERT: L 95 TYR cc_start: 0.8673 (m-80) cc_final: 0.8373 (m-10) REVERT: L 348 GLU cc_start: 0.8371 (OUTLIER) cc_final: 0.8092 (mm-30) REVERT: L 453 LEU cc_start: 0.8614 (OUTLIER) cc_final: 0.8046 (mm) REVERT: L 464 ASP cc_start: 0.8622 (p0) cc_final: 0.8306 (p0) REVERT: L 559 ILE cc_start: 0.9366 (OUTLIER) cc_final: 0.9082 (tt) REVERT: L 810 MET cc_start: 0.7986 (mmm) cc_final: 0.7621 (mmm) REVERT: L 963 MET cc_start: 0.6578 (mmm) cc_final: 0.5978 (mmm) REVERT: R 120 GLU cc_start: 0.7896 (pp20) cc_final: 0.7677 (pp20) REVERT: R 153 LYS cc_start: 0.9120 (ttmm) cc_final: 0.8865 (tttm) REVERT: R 162 GLU cc_start: 0.7093 (mm-30) cc_final: 0.6825 (mm-30) REVERT: R 230 LEU cc_start: 0.9637 (mt) cc_final: 0.9400 (mt) REVERT: R 232 ASP cc_start: 0.8024 (t0) cc_final: 0.7664 (t0) REVERT: R 285 MET cc_start: 0.8647 (mmm) cc_final: 0.8135 (tmm) REVERT: R 301 GLU cc_start: 0.7492 (tp30) cc_final: 0.7191 (tp30) REVERT: R 309 MET cc_start: 0.7839 (ttt) cc_final: 0.7160 (ttt) REVERT: R 314 MET cc_start: 0.8727 (pmt) cc_final: 0.8366 (pmt) REVERT: R 391 GLN cc_start: 0.7556 (tm-30) cc_final: 0.7227 (tm-30) REVERT: R 515 MET cc_start: 0.7939 (ptp) cc_final: 0.7676 (mtm) REVERT: R 580 GLN cc_start: 0.8825 (OUTLIER) cc_final: 0.7944 (mt0) REVERT: R 732 GLN cc_start: 0.8145 (tp40) cc_final: 0.7746 (tp40) REVERT: R 786 PHE cc_start: 0.8443 (m-10) cc_final: 0.8044 (m-80) REVERT: R 804 GLU cc_start: 0.8040 (tp30) cc_final: 0.7820 (tp30) REVERT: R 863 LEU cc_start: 0.8587 (OUTLIER) cc_final: 0.8200 (tm) REVERT: R 914 MET cc_start: 0.8739 (mtm) cc_final: 0.8497 (mtm) REVERT: R 923 LYS cc_start: 0.8654 (pttm) cc_final: 0.8134 (tptt) REVERT: R 1035 ASP cc_start: 0.8687 (t0) cc_final: 0.7307 (t0) REVERT: R 1039 MET cc_start: 0.8541 (mtm) cc_final: 0.8074 (mtm) REVERT: R 1132 ARG cc_start: 0.8019 (ttt-90) cc_final: 0.7759 (ttt-90) REVERT: U 27 ASP cc_start: 0.7667 (t0) cc_final: 0.7441 (t0) REVERT: U 65 TYR cc_start: 0.8345 (m-80) cc_final: 0.7777 (m-80) REVERT: U 85 GLU cc_start: 0.8560 (mm-30) cc_final: 0.8273 (mm-30) REVERT: U 142 MET cc_start: 0.8956 (tpt) cc_final: 0.8583 (tpp) REVERT: U 252 GLN cc_start: 0.7762 (tm-30) cc_final: 0.6625 (tm-30) REVERT: U 256 ASP cc_start: 0.8305 (m-30) cc_final: 0.7342 (m-30) REVERT: U 293 TYR cc_start: 0.9221 (m-80) cc_final: 0.8958 (m-80) REVERT: U 306 ASP cc_start: 0.7831 (t0) cc_final: 0.7569 (t0) REVERT: U 350 TRP cc_start: 0.9095 (p-90) cc_final: 0.8625 (p-90) REVERT: U 365 ARG cc_start: 0.7534 (tpp-160) cc_final: 0.7333 (tpp-160) REVERT: U 453 GLU cc_start: 0.8306 (pp20) cc_final: 0.7969 (tm-30) REVERT: U 474 ASP cc_start: 0.8747 (OUTLIER) cc_final: 0.7882 (m-30) REVERT: U 519 MET cc_start: 0.8364 (tpt) cc_final: 0.7080 (tpt) REVERT: U 532 SER cc_start: 0.9348 (m) cc_final: 0.8910 (p) REVERT: U 536 ASN cc_start: 0.8244 (m110) cc_final: 0.7987 (m110) REVERT: U 559 ARG cc_start: 0.7579 (tpp-160) cc_final: 0.7296 (tpp-160) REVERT: a 197 ASP cc_start: 0.8879 (m-30) cc_final: 0.8582 (p0) REVERT: a 242 ARG cc_start: 0.7528 (ptm-80) cc_final: 0.7099 (ptm-80) REVERT: a 319 ASP cc_start: 0.7524 (t0) cc_final: 0.7215 (t0) REVERT: a 438 GLN cc_start: 0.5183 (mt0) cc_final: 0.4867 (mt0) REVERT: a 698 ASP cc_start: 0.7524 (t0) cc_final: 0.7276 (t0) REVERT: a 924 THR cc_start: 0.9237 (OUTLIER) cc_final: 0.8973 (p) REVERT: a 994 MET cc_start: 0.8447 (ptp) cc_final: 0.8057 (ptm) REVERT: a 1000 GLN cc_start: 0.8290 (pm20) cc_final: 0.7689 (pt0) REVERT: a 1093 MET cc_start: 0.9009 (mmm) cc_final: 0.8806 (mmm) REVERT: a 1168 GLU cc_start: 0.8007 (mm-30) cc_final: 0.7734 (mm-30) REVERT: b 262 LEU cc_start: 0.8952 (OUTLIER) cc_final: 0.8545 (pp) REVERT: b 455 ASP cc_start: 0.7949 (p0) cc_final: 0.7609 (p0) REVERT: b 485 GLU cc_start: 0.7792 (tt0) cc_final: 0.7443 (tt0) REVERT: b 723 THR cc_start: 0.8464 (OUTLIER) cc_final: 0.7556 (t) REVERT: b 917 ASN cc_start: 0.8340 (m-40) cc_final: 0.8023 (m110) REVERT: b 1015 MET cc_start: 0.7929 (ttm) cc_final: 0.7480 (ttt) REVERT: b 1093 MET cc_start: 0.8312 (OUTLIER) cc_final: 0.7203 (mtp) REVERT: b 1101 MET cc_start: 0.8647 (mmm) cc_final: 0.8228 (mmt) REVERT: b 1185 SER cc_start: 0.8568 (m) cc_final: 0.8317 (t) REVERT: b 1230 GLU cc_start: 0.8407 (pp20) cc_final: 0.8075 (pp20) REVERT: b 1267 ILE cc_start: 0.9261 (mm) cc_final: 0.8942 (mt) REVERT: c 386 THR cc_start: 0.8936 (m) cc_final: 0.8447 (p) REVERT: c 391 LEU cc_start: 0.8236 (OUTLIER) cc_final: 0.7780 (mt) REVERT: c 403 TYR cc_start: 0.8881 (m-10) cc_final: 0.8469 (m-10) REVERT: c 558 ASN cc_start: 0.8738 (t0) cc_final: 0.8418 (t0) REVERT: c 903 ASP cc_start: 0.8427 (t0) cc_final: 0.8049 (t0) REVERT: c 1015 MET cc_start: 0.7325 (OUTLIER) cc_final: 0.6637 (ttt) REVERT: c 1101 MET cc_start: 0.8901 (mmm) cc_final: 0.8610 (mmt) REVERT: c 1118 ASN cc_start: 0.8546 (OUTLIER) cc_final: 0.7716 (p0) REVERT: c 1127 ASP cc_start: 0.8061 (m-30) cc_final: 0.7861 (m-30) REVERT: c 1181 MET cc_start: 0.8278 (ttp) cc_final: 0.8009 (ttp) REVERT: c 1206 ASP cc_start: 0.7905 (p0) cc_final: 0.7541 (p0) REVERT: c 1252 ASP cc_start: 0.7638 (OUTLIER) cc_final: 0.7333 (t0) REVERT: d 182 GLN cc_start: 0.7531 (pp30) cc_final: 0.7003 (pp30) REVERT: d 894 ASP cc_start: 0.8401 (p0) cc_final: 0.8013 (p0) REVERT: d 975 THR cc_start: 0.9157 (m) cc_final: 0.8945 (p) REVERT: d 985 GLU cc_start: 0.8103 (OUTLIER) cc_final: 0.7853 (mp0) REVERT: d 1124 GLN cc_start: 0.8561 (tp40) cc_final: 0.8195 (tm-30) REVERT: d 1203 GLU cc_start: 0.3917 (mm-30) cc_final: 0.1573 (tt0) REVERT: e 195 ASP cc_start: 0.8863 (t70) cc_final: 0.8597 (t70) REVERT: e 332 ILE cc_start: 0.9347 (tp) cc_final: 0.9081 (tt) REVERT: e 444 MET cc_start: 0.8466 (ptp) cc_final: 0.7584 (mmt) REVERT: e 466 MET cc_start: 0.8371 (tmm) cc_final: 0.7767 (tmm) REVERT: e 825 MET cc_start: 0.8375 (mpp) cc_final: 0.8018 (mpp) REVERT: e 841 ASP cc_start: 0.7761 (t70) cc_final: 0.7492 (t0) REVERT: e 994 MET cc_start: 0.8240 (OUTLIER) cc_final: 0.7803 (pp-130) REVERT: e 1169 GLU cc_start: 0.7780 (tp30) cc_final: 0.7154 (tp30) REVERT: e 1203 GLU cc_start: 0.3400 (mm-30) cc_final: 0.1850 (tp30) outliers start: 737 outliers final: 574 residues processed: 3226 average time/residue: 1.1594 time to fit residues: 6693.6482 Evaluate side-chains 3243 residues out of total 15916 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 617 poor density : 2626 time to evaluate : 11.970 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 121 THR Chi-restraints excluded: chain 1 residue 132 GLU Chi-restraints excluded: chain 1 residue 145 SER Chi-restraints excluded: chain 1 residue 151 SER Chi-restraints excluded: chain 1 residue 163 SER Chi-restraints excluded: chain 2 residue 159 SER Chi-restraints excluded: chain 3 residue 49 ASN Chi-restraints excluded: chain 3 residue 66 THR Chi-restraints excluded: chain 3 residue 80 THR Chi-restraints excluded: chain 3 residue 87 THR Chi-restraints excluded: chain 3 residue 121 THR Chi-restraints excluded: chain 3 residue 136 SER Chi-restraints excluded: chain 3 residue 164 LYS Chi-restraints excluded: chain 4 residue 87 THR Chi-restraints excluded: chain 4 residue 103 ASP Chi-restraints excluded: chain 4 residue 121 THR Chi-restraints excluded: chain 4 residue 139 VAL Chi-restraints excluded: chain 5 residue 47 THR Chi-restraints excluded: chain 5 residue 80 THR Chi-restraints excluded: chain 5 residue 108 LYS Chi-restraints excluded: chain 5 residue 121 THR Chi-restraints excluded: chain 5 residue 139 VAL Chi-restraints excluded: chain 5 residue 151 SER Chi-restraints excluded: chain 5 residue 159 SER Chi-restraints excluded: chain A residue 209 MET Chi-restraints excluded: chain A residue 210 THR Chi-restraints excluded: chain A residue 233 VAL Chi-restraints excluded: chain A residue 238 ASP Chi-restraints excluded: chain A residue 248 LEU Chi-restraints excluded: chain A residue 272 VAL Chi-restraints excluded: chain A residue 275 GLN Chi-restraints excluded: chain A residue 298 GLU Chi-restraints excluded: chain A residue 315 ASP Chi-restraints excluded: chain A residue 338 LEU Chi-restraints excluded: chain A residue 339 LEU Chi-restraints excluded: chain A residue 344 LEU Chi-restraints excluded: chain A residue 383 THR Chi-restraints excluded: chain A residue 445 SER Chi-restraints excluded: chain A residue 455 ASP Chi-restraints excluded: chain A residue 483 LEU Chi-restraints excluded: chain A residue 547 SER Chi-restraints excluded: chain A residue 561 SER Chi-restraints excluded: chain A residue 595 LEU Chi-restraints excluded: chain A residue 619 SER Chi-restraints excluded: chain A residue 638 LEU Chi-restraints excluded: chain A residue 707 GLU Chi-restraints excluded: chain A residue 723 THR Chi-restraints excluded: chain A residue 776 VAL Chi-restraints excluded: chain A residue 780 ARG Chi-restraints excluded: chain A residue 800 LEU Chi-restraints excluded: chain A residue 822 ILE Chi-restraints excluded: chain A residue 847 VAL Chi-restraints excluded: chain A residue 867 THR Chi-restraints excluded: chain A residue 886 LEU Chi-restraints excluded: chain A residue 912 THR Chi-restraints excluded: chain A residue 925 CYS Chi-restraints excluded: chain A residue 926 GLU Chi-restraints excluded: chain A residue 934 LEU Chi-restraints excluded: chain A residue 945 VAL Chi-restraints excluded: chain A residue 967 GLU Chi-restraints excluded: chain A residue 982 MET Chi-restraints excluded: chain A residue 1181 MET Chi-restraints excluded: chain A residue 1182 VAL Chi-restraints excluded: chain A residue 1186 SER Chi-restraints excluded: chain A residue 1197 GLN Chi-restraints excluded: chain A residue 1243 THR Chi-restraints excluded: chain A residue 1247 LEU Chi-restraints excluded: chain A residue 1256 VAL Chi-restraints excluded: chain A residue 1258 THR Chi-restraints excluded: chain A residue 1264 THR Chi-restraints excluded: chain B residue 183 CYS Chi-restraints excluded: chain B residue 189 VAL Chi-restraints excluded: chain B residue 190 LEU Chi-restraints excluded: chain B residue 200 VAL Chi-restraints excluded: chain B residue 304 ILE Chi-restraints excluded: chain B residue 324 MET Chi-restraints excluded: chain B residue 344 LEU Chi-restraints excluded: chain B residue 413 THR Chi-restraints excluded: chain B residue 417 SER Chi-restraints excluded: chain B residue 472 MET Chi-restraints excluded: chain B residue 479 ILE Chi-restraints excluded: chain B residue 527 ASN Chi-restraints excluded: chain B residue 547 SER Chi-restraints excluded: chain B residue 549 LEU Chi-restraints excluded: chain B residue 563 VAL Chi-restraints excluded: chain B residue 581 LEU Chi-restraints excluded: chain B residue 619 SER Chi-restraints excluded: chain B residue 652 LEU Chi-restraints excluded: chain B residue 687 CYS Chi-restraints excluded: chain B residue 691 ILE Chi-restraints excluded: chain B residue 718 GLN Chi-restraints excluded: chain B residue 729 SER Chi-restraints excluded: chain B residue 732 LEU Chi-restraints excluded: chain B residue 750 VAL Chi-restraints excluded: chain B residue 776 VAL Chi-restraints excluded: chain B residue 778 ASN Chi-restraints excluded: chain B residue 800 LEU Chi-restraints excluded: chain B residue 821 VAL Chi-restraints excluded: chain B residue 826 LEU Chi-restraints excluded: chain B residue 845 THR Chi-restraints excluded: chain B residue 847 VAL Chi-restraints excluded: chain B residue 886 LEU Chi-restraints excluded: chain B residue 888 SER Chi-restraints excluded: chain B residue 895 LEU Chi-restraints excluded: chain B residue 928 VAL Chi-restraints excluded: chain B residue 988 LEU Chi-restraints excluded: chain B residue 994 MET Chi-restraints excluded: chain B residue 1079 ARG Chi-restraints excluded: chain B residue 1094 ILE Chi-restraints excluded: chain B residue 1192 SER Chi-restraints excluded: chain B residue 1239 ASP Chi-restraints excluded: chain B residue 1246 GLN Chi-restraints excluded: chain B residue 1256 VAL Chi-restraints excluded: chain B residue 1264 THR Chi-restraints excluded: chain C residue 194 LEU Chi-restraints excluded: chain C residue 272 VAL Chi-restraints excluded: chain C residue 366 VAL Chi-restraints excluded: chain C residue 383 THR Chi-restraints excluded: chain C residue 469 LEU Chi-restraints excluded: chain C residue 477 THR Chi-restraints excluded: chain C residue 528 ASN Chi-restraints excluded: chain C residue 687 CYS Chi-restraints excluded: chain C residue 698 ASP Chi-restraints excluded: chain C residue 702 LEU Chi-restraints excluded: chain C residue 715 ASN Chi-restraints excluded: chain C residue 719 ILE Chi-restraints excluded: chain C residue 758 THR Chi-restraints excluded: chain C residue 789 LEU Chi-restraints excluded: chain C residue 814 LEU Chi-restraints excluded: chain C residue 822 ILE Chi-restraints excluded: chain C residue 878 ASP Chi-restraints excluded: chain C residue 912 THR Chi-restraints excluded: chain C residue 930 THR Chi-restraints excluded: chain C residue 1182 VAL Chi-restraints excluded: chain C residue 1192 SER Chi-restraints excluded: chain C residue 1229 VAL Chi-restraints excluded: chain C residue 1243 THR Chi-restraints excluded: chain C residue 1274 VAL Chi-restraints excluded: chain D residue 247 LEU Chi-restraints excluded: chain D residue 255 LEU Chi-restraints excluded: chain D residue 276 VAL Chi-restraints excluded: chain D residue 279 ASP Chi-restraints excluded: chain D residue 321 SER Chi-restraints excluded: chain D residue 366 VAL Chi-restraints excluded: chain D residue 501 VAL Chi-restraints excluded: chain D residue 516 ILE Chi-restraints excluded: chain D residue 517 SER Chi-restraints excluded: chain D residue 520 ILE Chi-restraints excluded: chain D residue 561 SER Chi-restraints excluded: chain D residue 572 SER Chi-restraints excluded: chain D residue 578 LEU Chi-restraints excluded: chain D residue 634 LEU Chi-restraints excluded: chain D residue 646 VAL Chi-restraints excluded: chain D residue 709 ILE Chi-restraints excluded: chain D residue 726 VAL Chi-restraints excluded: chain D residue 729 SER Chi-restraints excluded: chain D residue 732 LEU Chi-restraints excluded: chain D residue 741 LEU Chi-restraints excluded: chain D residue 786 THR Chi-restraints excluded: chain D residue 847 VAL Chi-restraints excluded: chain D residue 877 LEU Chi-restraints excluded: chain D residue 888 SER Chi-restraints excluded: chain D residue 928 VAL Chi-restraints excluded: chain D residue 967 GLU Chi-restraints excluded: chain D residue 981 ASP Chi-restraints excluded: chain D residue 1053 THR Chi-restraints excluded: chain D residue 1055 LEU Chi-restraints excluded: chain D residue 1064 ASP Chi-restraints excluded: chain D residue 1182 VAL Chi-restraints excluded: chain D residue 1189 ASP Chi-restraints excluded: chain D residue 1190 ILE Chi-restraints excluded: chain D residue 1243 THR Chi-restraints excluded: chain D residue 1255 ASN Chi-restraints excluded: chain D residue 1274 VAL Chi-restraints excluded: chain E residue 244 THR Chi-restraints excluded: chain E residue 262 LEU Chi-restraints excluded: chain E residue 279 ASP Chi-restraints excluded: chain E residue 314 VAL Chi-restraints excluded: chain E residue 346 VAL Chi-restraints excluded: chain E residue 366 VAL Chi-restraints excluded: chain E residue 372 LEU Chi-restraints excluded: chain E residue 376 THR Chi-restraints excluded: chain E residue 383 THR Chi-restraints excluded: chain E residue 455 ASP Chi-restraints excluded: chain E residue 480 GLU Chi-restraints excluded: chain E residue 502 ASN Chi-restraints excluded: chain E residue 505 MET Chi-restraints excluded: chain E residue 542 LEU Chi-restraints excluded: chain E residue 543 LEU Chi-restraints excluded: chain E residue 547 SER Chi-restraints excluded: chain E residue 555 ILE Chi-restraints excluded: chain E residue 581 LEU Chi-restraints excluded: chain E residue 587 ASP Chi-restraints excluded: chain E residue 619 SER Chi-restraints excluded: chain E residue 698 ASP Chi-restraints excluded: chain E residue 708 ILE Chi-restraints excluded: chain E residue 719 ILE Chi-restraints excluded: chain E residue 752 THR Chi-restraints excluded: chain E residue 756 ASP Chi-restraints excluded: chain E residue 758 THR Chi-restraints excluded: chain E residue 776 VAL Chi-restraints excluded: chain E residue 847 VAL Chi-restraints excluded: chain E residue 857 ILE Chi-restraints excluded: chain E residue 920 ARG Chi-restraints excluded: chain E residue 924 THR Chi-restraints excluded: chain E residue 945 VAL Chi-restraints excluded: chain E residue 989 SER Chi-restraints excluded: chain E residue 1044 ASP Chi-restraints excluded: chain E residue 1065 LEU Chi-restraints excluded: chain E residue 1070 ASP Chi-restraints excluded: chain E residue 1087 MET Chi-restraints excluded: chain E residue 1105 GLU Chi-restraints excluded: chain E residue 1135 LEU Chi-restraints excluded: chain E residue 1171 THR Chi-restraints excluded: chain E residue 1175 ILE Chi-restraints excluded: chain E residue 1239 ASP Chi-restraints excluded: chain E residue 1255 ASN Chi-restraints excluded: chain H residue 12 SER Chi-restraints excluded: chain H residue 29 ASP Chi-restraints excluded: chain H residue 64 GLN Chi-restraints excluded: chain H residue 67 VAL Chi-restraints excluded: chain H residue 109 ASP Chi-restraints excluded: chain H residue 138 VAL Chi-restraints excluded: chain H residue 143 ILE Chi-restraints excluded: chain H residue 173 LEU Chi-restraints excluded: chain H residue 217 SER Chi-restraints excluded: chain H residue 228 THR Chi-restraints excluded: chain H residue 242 VAL Chi-restraints excluded: chain H residue 304 LEU Chi-restraints excluded: chain H residue 316 ARG Chi-restraints excluded: chain H residue 351 VAL Chi-restraints excluded: chain H residue 377 LEU Chi-restraints excluded: chain H residue 381 ILE Chi-restraints excluded: chain H residue 453 LEU Chi-restraints excluded: chain H residue 521 HIS Chi-restraints excluded: chain H residue 534 MET Chi-restraints excluded: chain H residue 559 ILE Chi-restraints excluded: chain H residue 574 VAL Chi-restraints excluded: chain H residue 578 VAL Chi-restraints excluded: chain H residue 703 VAL Chi-restraints excluded: chain H residue 731 CYS Chi-restraints excluded: chain H residue 796 ASP Chi-restraints excluded: chain H residue 828 LEU Chi-restraints excluded: chain H residue 942 ILE Chi-restraints excluded: chain H residue 982 VAL Chi-restraints excluded: chain H residue 984 LEU Chi-restraints excluded: chain H residue 1001 LEU Chi-restraints excluded: chain I residue 80 SER Chi-restraints excluded: chain I residue 98 LEU Chi-restraints excluded: chain I residue 103 ILE Chi-restraints excluded: chain I residue 109 ASP Chi-restraints excluded: chain I residue 125 SER Chi-restraints excluded: chain I residue 126 ASN Chi-restraints excluded: chain I residue 138 VAL Chi-restraints excluded: chain I residue 179 SER Chi-restraints excluded: chain I residue 192 LEU Chi-restraints excluded: chain I residue 203 THR Chi-restraints excluded: chain I residue 217 SER Chi-restraints excluded: chain I residue 250 ASN Chi-restraints excluded: chain I residue 255 LEU Chi-restraints excluded: chain I residue 292 VAL Chi-restraints excluded: chain I residue 303 VAL Chi-restraints excluded: chain I residue 332 SER Chi-restraints excluded: chain I residue 341 GLU Chi-restraints excluded: chain I residue 351 VAL Chi-restraints excluded: chain I residue 367 TYR Chi-restraints excluded: chain I residue 377 LEU Chi-restraints excluded: chain I residue 381 ILE Chi-restraints excluded: chain I residue 387 LEU Chi-restraints excluded: chain I residue 518 SER Chi-restraints excluded: chain I residue 521 HIS Chi-restraints excluded: chain I residue 559 ILE Chi-restraints excluded: chain I residue 578 VAL Chi-restraints excluded: chain I residue 586 ASP Chi-restraints excluded: chain I residue 606 THR Chi-restraints excluded: chain I residue 616 ILE Chi-restraints excluded: chain I residue 648 ASN Chi-restraints excluded: chain I residue 706 ILE Chi-restraints excluded: chain I residue 787 ILE Chi-restraints excluded: chain I residue 799 ASN Chi-restraints excluded: chain I residue 828 LEU Chi-restraints excluded: chain I residue 982 VAL Chi-restraints excluded: chain I residue 993 LEU Chi-restraints excluded: chain I residue 1006 VAL Chi-restraints excluded: chain J residue 53 GLU Chi-restraints excluded: chain J residue 71 GLN Chi-restraints excluded: chain J residue 93 LEU Chi-restraints excluded: chain J residue 109 ASP Chi-restraints excluded: chain J residue 111 VAL Chi-restraints excluded: chain J residue 138 VAL Chi-restraints excluded: chain J residue 143 ILE Chi-restraints excluded: chain J residue 154 SER Chi-restraints excluded: chain J residue 155 GLN Chi-restraints excluded: chain J residue 224 TYR Chi-restraints excluded: chain J residue 228 THR Chi-restraints excluded: chain J residue 283 TYR Chi-restraints excluded: chain J residue 290 GLN Chi-restraints excluded: chain J residue 295 ASP Chi-restraints excluded: chain J residue 351 VAL Chi-restraints excluded: chain J residue 367 TYR Chi-restraints excluded: chain J residue 377 LEU Chi-restraints excluded: chain J residue 425 ASP Chi-restraints excluded: chain J residue 453 LEU Chi-restraints excluded: chain J residue 521 HIS Chi-restraints excluded: chain J residue 591 SER Chi-restraints excluded: chain J residue 741 ILE Chi-restraints excluded: chain J residue 769 LEU Chi-restraints excluded: chain J residue 840 ILE Chi-restraints excluded: chain J residue 924 ILE Chi-restraints excluded: chain J residue 982 VAL Chi-restraints excluded: chain J residue 995 LEU Chi-restraints excluded: chain J residue 1012 MET Chi-restraints excluded: chain K residue 18 ILE Chi-restraints excluded: chain K residue 37 SER Chi-restraints excluded: chain K residue 69 ASP Chi-restraints excluded: chain K residue 98 LEU Chi-restraints excluded: chain K residue 109 ASP Chi-restraints excluded: chain K residue 133 LEU Chi-restraints excluded: chain K residue 146 LEU Chi-restraints excluded: chain K residue 213 THR Chi-restraints excluded: chain K residue 250 ASN Chi-restraints excluded: chain K residue 252 THR Chi-restraints excluded: chain K residue 279 LEU Chi-restraints excluded: chain K residue 283 TYR Chi-restraints excluded: chain K residue 290 GLN Chi-restraints excluded: chain K residue 342 THR Chi-restraints excluded: chain K residue 377 LEU Chi-restraints excluded: chain K residue 401 THR Chi-restraints excluded: chain K residue 521 HIS Chi-restraints excluded: chain K residue 522 SER Chi-restraints excluded: chain K residue 556 LYS Chi-restraints excluded: chain K residue 559 ILE Chi-restraints excluded: chain K residue 574 VAL Chi-restraints excluded: chain K residue 578 VAL Chi-restraints excluded: chain K residue 606 THR Chi-restraints excluded: chain K residue 691 LEU Chi-restraints excluded: chain K residue 736 ASN Chi-restraints excluded: chain K residue 837 LEU Chi-restraints excluded: chain K residue 840 ILE Chi-restraints excluded: chain K residue 982 VAL Chi-restraints excluded: chain K residue 1001 LEU Chi-restraints excluded: chain K residue 1024 HIS Chi-restraints excluded: chain L residue 67 VAL Chi-restraints excluded: chain L residue 105 THR Chi-restraints excluded: chain L residue 109 ASP Chi-restraints excluded: chain L residue 111 VAL Chi-restraints excluded: chain L residue 125 SER Chi-restraints excluded: chain L residue 133 LEU Chi-restraints excluded: chain L residue 192 LEU Chi-restraints excluded: chain L residue 217 SER Chi-restraints excluded: chain L residue 222 VAL Chi-restraints excluded: chain L residue 229 ASN Chi-restraints excluded: chain L residue 242 VAL Chi-restraints excluded: chain L residue 260 CYS Chi-restraints excluded: chain L residue 304 LEU Chi-restraints excluded: chain L residue 348 GLU Chi-restraints excluded: chain L residue 351 VAL Chi-restraints excluded: chain L residue 401 THR Chi-restraints excluded: chain L residue 411 ASP Chi-restraints excluded: chain L residue 453 LEU Chi-restraints excluded: chain L residue 458 ASP Chi-restraints excluded: chain L residue 559 ILE Chi-restraints excluded: chain L residue 574 VAL Chi-restraints excluded: chain L residue 606 THR Chi-restraints excluded: chain L residue 616 ILE Chi-restraints excluded: chain L residue 641 ILE Chi-restraints excluded: chain L residue 706 ILE Chi-restraints excluded: chain L residue 799 ASN Chi-restraints excluded: chain L residue 840 ILE Chi-restraints excluded: chain L residue 926 VAL Chi-restraints excluded: chain R residue 25 ASP Chi-restraints excluded: chain R residue 34 PHE Chi-restraints excluded: chain R residue 37 PHE Chi-restraints excluded: chain R residue 132 ILE Chi-restraints excluded: chain R residue 151 LEU Chi-restraints excluded: chain R residue 264 SER Chi-restraints excluded: chain R residue 270 ILE Chi-restraints excluded: chain R residue 299 TRP Chi-restraints excluded: chain R residue 307 LYS Chi-restraints excluded: chain R residue 318 THR Chi-restraints excluded: chain R residue 328 ASP Chi-restraints excluded: chain R residue 330 LYS Chi-restraints excluded: chain R residue 425 LEU Chi-restraints excluded: chain R residue 554 ASN Chi-restraints excluded: chain R residue 570 LEU Chi-restraints excluded: chain R residue 580 GLN Chi-restraints excluded: chain R residue 608 GLU Chi-restraints excluded: chain R residue 613 SER Chi-restraints excluded: chain R residue 650 HIS Chi-restraints excluded: chain R residue 652 SER Chi-restraints excluded: chain R residue 666 SER Chi-restraints excluded: chain R residue 678 THR Chi-restraints excluded: chain R residue 728 ASN Chi-restraints excluded: chain R residue 739 ILE Chi-restraints excluded: chain R residue 741 ASP Chi-restraints excluded: chain R residue 760 ILE Chi-restraints excluded: chain R residue 778 THR Chi-restraints excluded: chain R residue 798 HIS Chi-restraints excluded: chain R residue 800 ILE Chi-restraints excluded: chain R residue 863 LEU Chi-restraints excluded: chain R residue 884 ASP Chi-restraints excluded: chain R residue 956 LYS Chi-restraints excluded: chain R residue 1031 LEU Chi-restraints excluded: chain R residue 1045 SER Chi-restraints excluded: chain R residue 1070 SER Chi-restraints excluded: chain R residue 1077 LEU Chi-restraints excluded: chain R residue 1082 ASP Chi-restraints excluded: chain R residue 1087 ASP Chi-restraints excluded: chain R residue 1131 LEU Chi-restraints excluded: chain R residue 1168 ASN Chi-restraints excluded: chain R residue 1176 VAL Chi-restraints excluded: chain R residue 1185 MET Chi-restraints excluded: chain R residue 1207 LEU Chi-restraints excluded: chain R residue 1209 THR Chi-restraints excluded: chain R residue 1210 ASP Chi-restraints excluded: chain R residue 1225 LEU Chi-restraints excluded: chain R residue 1236 VAL Chi-restraints excluded: chain U residue 11 ASP Chi-restraints excluded: chain U residue 34 ASP Chi-restraints excluded: chain U residue 63 LEU Chi-restraints excluded: chain U residue 64 VAL Chi-restraints excluded: chain U residue 83 LEU Chi-restraints excluded: chain U residue 128 SER Chi-restraints excluded: chain U residue 137 SER Chi-restraints excluded: chain U residue 145 ILE Chi-restraints excluded: chain U residue 204 VAL Chi-restraints excluded: chain U residue 212 THR Chi-restraints excluded: chain U residue 217 VAL Chi-restraints excluded: chain U residue 289 HIS Chi-restraints excluded: chain U residue 307 VAL Chi-restraints excluded: chain U residue 319 ILE Chi-restraints excluded: chain U residue 331 LEU Chi-restraints excluded: chain U residue 335 ILE Chi-restraints excluded: chain U residue 455 THR Chi-restraints excluded: chain U residue 473 LEU Chi-restraints excluded: chain U residue 474 ASP Chi-restraints excluded: chain U residue 475 ASP Chi-restraints excluded: chain U residue 486 VAL Chi-restraints excluded: chain U residue 534 LEU Chi-restraints excluded: chain U residue 591 LEU Chi-restraints excluded: chain U residue 597 CYS Chi-restraints excluded: chain U residue 610 ASP Chi-restraints excluded: chain U residue 667 VAL Chi-restraints excluded: chain U residue 669 VAL Chi-restraints excluded: chain U residue 681 VAL Chi-restraints excluded: chain U residue 690 ASN Chi-restraints excluded: chain U residue 695 LYS Chi-restraints excluded: chain a residue 196 LEU Chi-restraints excluded: chain a residue 224 ILE Chi-restraints excluded: chain a residue 285 PHE Chi-restraints excluded: chain a residue 366 VAL Chi-restraints excluded: chain a residue 413 THR Chi-restraints excluded: chain a residue 431 VAL Chi-restraints excluded: chain a residue 455 ASP Chi-restraints excluded: chain a residue 480 GLU Chi-restraints excluded: chain a residue 504 LEU Chi-restraints excluded: chain a residue 543 LEU Chi-restraints excluded: chain a residue 661 THR Chi-restraints excluded: chain a residue 723 THR Chi-restraints excluded: chain a residue 809 MET Chi-restraints excluded: chain a residue 833 VAL Chi-restraints excluded: chain a residue 856 THR Chi-restraints excluded: chain a residue 858 THR Chi-restraints excluded: chain a residue 867 THR Chi-restraints excluded: chain a residue 875 LEU Chi-restraints excluded: chain a residue 905 ILE Chi-restraints excluded: chain a residue 908 MET Chi-restraints excluded: chain a residue 924 THR Chi-restraints excluded: chain a residue 1055 LEU Chi-restraints excluded: chain a residue 1059 LEU Chi-restraints excluded: chain a residue 1189 ASP Chi-restraints excluded: chain a residue 1199 ILE Chi-restraints excluded: chain a residue 1209 LEU Chi-restraints excluded: chain a residue 1211 CYS Chi-restraints excluded: chain a residue 1247 LEU Chi-restraints excluded: chain a residue 1249 GLU Chi-restraints excluded: chain a residue 1250 VAL Chi-restraints excluded: chain a residue 1260 TYR Chi-restraints excluded: chain b residue 190 LEU Chi-restraints excluded: chain b residue 224 ILE Chi-restraints excluded: chain b residue 262 LEU Chi-restraints excluded: chain b residue 305 VAL Chi-restraints excluded: chain b residue 366 VAL Chi-restraints excluded: chain b residue 391 LEU Chi-restraints excluded: chain b residue 491 VAL Chi-restraints excluded: chain b residue 509 ILE Chi-restraints excluded: chain b residue 516 ILE Chi-restraints excluded: chain b residue 595 LEU Chi-restraints excluded: chain b residue 610 ASP Chi-restraints excluded: chain b residue 619 SER Chi-restraints excluded: chain b residue 657 VAL Chi-restraints excluded: chain b residue 723 THR Chi-restraints excluded: chain b residue 738 VAL Chi-restraints excluded: chain b residue 752 THR Chi-restraints excluded: chain b residue 754 THR Chi-restraints excluded: chain b residue 755 LEU Chi-restraints excluded: chain b residue 790 VAL Chi-restraints excluded: chain b residue 822 ILE Chi-restraints excluded: chain b residue 886 LEU Chi-restraints excluded: chain b residue 938 ILE Chi-restraints excluded: chain b residue 948 TYR Chi-restraints excluded: chain b residue 987 LEU Chi-restraints excluded: chain b residue 997 LEU Chi-restraints excluded: chain b residue 1053 THR Chi-restraints excluded: chain b residue 1070 ASP Chi-restraints excluded: chain b residue 1088 ASN Chi-restraints excluded: chain b residue 1093 MET Chi-restraints excluded: chain b residue 1141 MET Chi-restraints excluded: chain b residue 1171 THR Chi-restraints excluded: chain b residue 1182 VAL Chi-restraints excluded: chain c residue 233 VAL Chi-restraints excluded: chain c residue 262 LEU Chi-restraints excluded: chain c residue 391 LEU Chi-restraints excluded: chain c residue 480 GLU Chi-restraints excluded: chain c residue 491 VAL Chi-restraints excluded: chain c residue 493 VAL Chi-restraints excluded: chain c residue 540 SER Chi-restraints excluded: chain c residue 543 LEU Chi-restraints excluded: chain c residue 636 LEU Chi-restraints excluded: chain c residue 723 THR Chi-restraints excluded: chain c residue 751 THR Chi-restraints excluded: chain c residue 858 THR Chi-restraints excluded: chain c residue 862 LEU Chi-restraints excluded: chain c residue 887 LEU Chi-restraints excluded: chain c residue 1015 MET Chi-restraints excluded: chain c residue 1037 LEU Chi-restraints excluded: chain c residue 1093 MET Chi-restraints excluded: chain c residue 1118 ASN Chi-restraints excluded: chain c residue 1137 ILE Chi-restraints excluded: chain c residue 1182 VAL Chi-restraints excluded: chain c residue 1212 THR Chi-restraints excluded: chain c residue 1225 LYS Chi-restraints excluded: chain c residue 1252 ASP Chi-restraints excluded: chain c residue 1257 VAL Chi-restraints excluded: chain c residue 1267 ILE Chi-restraints excluded: chain c residue 1268 THR Chi-restraints excluded: chain c residue 1270 VAL Chi-restraints excluded: chain c residue 1271 VAL Chi-restraints excluded: chain d residue 191 PHE Chi-restraints excluded: chain d residue 196 LEU Chi-restraints excluded: chain d residue 238 ASP Chi-restraints excluded: chain d residue 256 VAL Chi-restraints excluded: chain d residue 281 LEU Chi-restraints excluded: chain d residue 294 SER Chi-restraints excluded: chain d residue 308 THR Chi-restraints excluded: chain d residue 341 THR Chi-restraints excluded: chain d residue 361 MET Chi-restraints excluded: chain d residue 393 SER Chi-restraints excluded: chain d residue 439 MET Chi-restraints excluded: chain d residue 505 MET Chi-restraints excluded: chain d residue 517 SER Chi-restraints excluded: chain d residue 610 ASP Chi-restraints excluded: chain d residue 657 VAL Chi-restraints excluded: chain d residue 660 GLU Chi-restraints excluded: chain d residue 732 LEU Chi-restraints excluded: chain d residue 751 THR Chi-restraints excluded: chain d residue 788 SER Chi-restraints excluded: chain d residue 789 LEU Chi-restraints excluded: chain d residue 790 VAL Chi-restraints excluded: chain d residue 845 THR Chi-restraints excluded: chain d residue 930 THR Chi-restraints excluded: chain d residue 973 MET Chi-restraints excluded: chain d residue 984 LEU Chi-restraints excluded: chain d residue 985 GLU Chi-restraints excluded: chain d residue 987 LEU Chi-restraints excluded: chain d residue 1024 VAL Chi-restraints excluded: chain d residue 1065 LEU Chi-restraints excluded: chain d residue 1070 ASP Chi-restraints excluded: chain d residue 1107 ASN Chi-restraints excluded: chain d residue 1141 MET Chi-restraints excluded: chain d residue 1171 THR Chi-restraints excluded: chain d residue 1182 VAL Chi-restraints excluded: chain d residue 1212 THR Chi-restraints excluded: chain d residue 1247 LEU Chi-restraints excluded: chain d residue 1249 GLU Chi-restraints excluded: chain d residue 1251 VAL Chi-restraints excluded: chain d residue 1268 THR Chi-restraints excluded: chain e residue 243 LYS Chi-restraints excluded: chain e residue 247 LEU Chi-restraints excluded: chain e residue 256 VAL Chi-restraints excluded: chain e residue 289 SER Chi-restraints excluded: chain e residue 344 LEU Chi-restraints excluded: chain e residue 366 VAL Chi-restraints excluded: chain e residue 373 ASN Chi-restraints excluded: chain e residue 390 ASN Chi-restraints excluded: chain e residue 419 ILE Chi-restraints excluded: chain e residue 519 ILE Chi-restraints excluded: chain e residue 562 THR Chi-restraints excluded: chain e residue 564 SER Chi-restraints excluded: chain e residue 581 LEU Chi-restraints excluded: chain e residue 589 SER Chi-restraints excluded: chain e residue 604 VAL Chi-restraints excluded: chain e residue 628 ASP Chi-restraints excluded: chain e residue 632 LEU Chi-restraints excluded: chain e residue 634 LEU Chi-restraints excluded: chain e residue 668 ILE Chi-restraints excluded: chain e residue 680 THR Chi-restraints excluded: chain e residue 751 THR Chi-restraints excluded: chain e residue 806 MET Chi-restraints excluded: chain e residue 822 ILE Chi-restraints excluded: chain e residue 862 LEU Chi-restraints excluded: chain e residue 905 ILE Chi-restraints excluded: chain e residue 982 MET Chi-restraints excluded: chain e residue 994 MET Chi-restraints excluded: chain e residue 1024 VAL Chi-restraints excluded: chain e residue 1034 GLU Chi-restraints excluded: chain e residue 1141 MET Chi-restraints excluded: chain e residue 1147 MET Chi-restraints excluded: chain e residue 1164 SER Chi-restraints excluded: chain e residue 1182 VAL Chi-restraints excluded: chain e residue 1187 ASP Chi-restraints excluded: chain e residue 1209 LEU Chi-restraints excluded: chain e residue 1216 SER Chi-restraints excluded: chain e residue 1239 ASP Chi-restraints excluded: chain e residue 1243 THR Chi-restraints excluded: chain e residue 1250 VAL Chi-restraints excluded: chain e residue 1272 MET Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1811 random chunks: chunk 1079 optimal weight: 9.9990 chunk 697 optimal weight: 10.0000 chunk 1042 optimal weight: 8.9990 chunk 525 optimal weight: 2.9990 chunk 342 optimal weight: 0.9980 chunk 338 optimal weight: 0.7980 chunk 1109 optimal weight: 0.9980 chunk 1189 optimal weight: 30.0000 chunk 862 optimal weight: 9.9990 chunk 162 optimal weight: 4.9990 chunk 1372 optimal weight: 0.7980 overall best weight: 1.3182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 3 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 63 GLN ** A 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 502 ASN A1002 GLN ** A1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 441 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 778 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 230 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 625 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 710 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 759 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 812 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1205 ASN ** C1237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 331 ASN ** D 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 537 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 654 ASN ** D 671 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 749 ASN ** D1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1213 ASN ** D1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 441 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 502 ASN ** E 550 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 654 ASN ** E1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 284 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 908 GLN ** I 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 617 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 713 ASN ** J 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 549 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 617 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 313 GLN ** K 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K1024 HIS L 81 GLN L 313 GLN ** L 549 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 241 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 542 HIS R 550 ASN R 580 GLN R1177 ASN ** U 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 527 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 970 ASN ** b 234 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 774 ASN b 898 ASN b1158 ASN ** b1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 278 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 415 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 625 ASN ** d 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 704 GLN d 774 ASN ** d1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 654 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8533 moved from start: 0.4096 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.088 147121 Z= 0.169 Angle : 0.650 12.412 201004 Z= 0.315 Chirality : 0.044 0.245 22779 Planarity : 0.004 0.095 26002 Dihedral : 4.785 38.924 19922 Min Nonbonded Distance : 2.061 Molprobity Statistics. All-atom Clashscore : 11.14 Ramachandran Plot: Outliers : 0.06 % Allowed : 5.96 % Favored : 93.98 % Rotamer: Outliers : 3.58 % Allowed : 19.58 % Favored : 76.84 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.08 % Cis-general : 0.00 % Twisted Proline : 0.16 % Twisted General : 0.04 % 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: -0.88 (0.06), residues: 18110 helix: 1.04 (0.07), residues: 6020 sheet: -1.18 (0.11), residues: 1972 loop : -1.53 (0.06), residues: 10118 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.001 TRP R 299 HIS 0.039 0.001 HIS K1024 PHE 0.042 0.001 PHE R 619 TYR 0.029 0.001 TYR J 744 ARG 0.014 0.000 ARG E 780 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36220 Ramachandran restraints generated. 18110 Oldfield, 0 Emsley, 18110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36220 Ramachandran restraints generated. 18110 Oldfield, 0 Emsley, 18110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3525 residues out of total 15916 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 569 poor density : 2956 time to evaluate : 11.146 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 82 ASP cc_start: 0.8762 (p0) cc_final: 0.8533 (p0) REVERT: 2 109 GLN cc_start: 0.8923 (tp40) cc_final: 0.8506 (tp40) REVERT: 3 53 TYR cc_start: 0.8291 (t80) cc_final: 0.8044 (t80) REVERT: 3 77 ASP cc_start: 0.7396 (t0) cc_final: 0.7131 (t0) REVERT: 3 93 ASN cc_start: 0.9032 (t0) cc_final: 0.8757 (t0) REVERT: 3 147 GLN cc_start: 0.8648 (tm-30) cc_final: 0.8127 (tm-30) REVERT: 4 77 ASP cc_start: 0.8359 (p0) cc_final: 0.7934 (p0) REVERT: 4 107 LYS cc_start: 0.9163 (tppt) cc_final: 0.8783 (ptmt) REVERT: 5 68 SER cc_start: 0.9003 (m) cc_final: 0.8751 (p) REVERT: 5 95 HIS cc_start: 0.7647 (t70) cc_final: 0.6357 (t70) REVERT: 5 99 ARG cc_start: 0.8379 (ttp-110) cc_final: 0.7972 (ttm-80) REVERT: 5 117 LYS cc_start: 0.9454 (ttpp) cc_final: 0.9096 (ttmm) REVERT: 5 138 ASN cc_start: 0.9118 (t0) cc_final: 0.8678 (t0) REVERT: 5 150 MET cc_start: 0.9042 (tpp) cc_final: 0.8788 (tpp) REVERT: A 244 THR cc_start: 0.9107 (m) cc_final: 0.8715 (p) REVERT: A 528 ASN cc_start: 0.7955 (t0) cc_final: 0.7592 (t0) REVERT: A 605 THR cc_start: 0.9013 (m) cc_final: 0.8666 (p) REVERT: A 628 ASP cc_start: 0.8003 (t0) cc_final: 0.7683 (t0) REVERT: A 660 GLU cc_start: 0.6703 (tp30) cc_final: 0.5502 (mm-30) REVERT: A 664 MET cc_start: 0.8704 (tpp) cc_final: 0.8385 (tpp) REVERT: A 720 ARG cc_start: 0.7803 (ttp-170) cc_final: 0.7578 (ptp90) REVERT: A 906 TYR cc_start: 0.8979 (t80) cc_final: 0.8732 (t80) REVERT: A 956 ARG cc_start: 0.8203 (mmm-85) cc_final: 0.7905 (mmm-85) REVERT: A 1237 ASN cc_start: 0.8650 (t0) cc_final: 0.8062 (t0) REVERT: A 1247 LEU cc_start: 0.8977 (OUTLIER) cc_final: 0.8764 (tm) REVERT: B 190 LEU cc_start: 0.7838 (OUTLIER) cc_final: 0.7581 (mm) REVERT: B 364 GLU cc_start: 0.7412 (mt-10) cc_final: 0.7182 (mt-10) REVERT: B 691 ILE cc_start: 0.9089 (OUTLIER) cc_final: 0.8679 (mm) REVERT: B 778 ASN cc_start: 0.8591 (OUTLIER) cc_final: 0.8331 (t0) REVERT: B 800 LEU cc_start: 0.9559 (OUTLIER) cc_final: 0.9325 (mp) REVERT: B 855 ASP cc_start: 0.7775 (p0) cc_final: 0.7422 (p0) REVERT: B 933 THR cc_start: 0.8960 (m) cc_final: 0.8758 (m) REVERT: B 978 ASP cc_start: 0.8287 (t0) cc_final: 0.8008 (t0) REVERT: C 182 GLN cc_start: 0.8095 (pt0) cc_final: 0.7413 (tt0) REVERT: C 650 MET cc_start: 0.8667 (mmm) cc_final: 0.8344 (mmm) REVERT: C 925 CYS cc_start: 0.8327 (t) cc_final: 0.8090 (t) REVERT: C 948 TYR cc_start: 0.8190 (m-80) cc_final: 0.7288 (m-80) REVERT: C 1014 GLU cc_start: 0.5333 (mm-30) cc_final: 0.3315 (mm-30) REVERT: C 1029 GLU cc_start: 0.7648 (tt0) cc_final: 0.7447 (tt0) REVERT: C 1101 MET cc_start: 0.6209 (OUTLIER) cc_final: 0.5790 (pmm) REVERT: C 1121 TYR cc_start: 0.8908 (t80) cc_final: 0.8573 (t80) REVERT: C 1152 ASP cc_start: 0.8560 (t0) cc_final: 0.8302 (t0) REVERT: D 411 MET cc_start: 0.8602 (tmt) cc_final: 0.7877 (tmt) REVERT: D 554 THR cc_start: 0.9061 (p) cc_final: 0.8463 (t) REVERT: D 558 ASN cc_start: 0.8545 (m110) cc_final: 0.8187 (m110) REVERT: D 791 SER cc_start: 0.8872 (m) cc_final: 0.8652 (p) REVERT: D 908 MET cc_start: 0.7487 (tmm) cc_final: 0.7210 (ttp) REVERT: D 943 TYR cc_start: 0.8591 (m-80) cc_final: 0.8018 (m-80) REVERT: D 1101 MET cc_start: 0.8238 (mmm) cc_final: 0.7182 (pmm) REVERT: D 1112 LEU cc_start: 0.8656 (tp) cc_final: 0.8425 (tp) REVERT: E 219 HIS cc_start: 0.7545 (m-70) cc_final: 0.7179 (m-70) REVERT: E 502 ASN cc_start: 0.8521 (t0) cc_final: 0.8260 (t0) REVERT: E 544 GLN cc_start: 0.9010 (tm-30) cc_final: 0.8509 (tm-30) REVERT: E 558 ASN cc_start: 0.8843 (m-40) cc_final: 0.8573 (m110) REVERT: E 592 ARG cc_start: 0.8229 (mtt90) cc_final: 0.7964 (mtt-85) REVERT: E 909 TYR cc_start: 0.7697 (m-80) cc_final: 0.6887 (m-80) REVERT: E 920 ARG cc_start: 0.8892 (OUTLIER) cc_final: 0.8492 (tpt90) REVERT: E 978 ASP cc_start: 0.7737 (t0) cc_final: 0.7532 (t0) REVERT: E 1014 GLU cc_start: 0.5539 (mm-30) cc_final: 0.3488 (mm-30) REVERT: H 12 SER cc_start: 0.8227 (OUTLIER) cc_final: 0.8025 (t) REVERT: H 99 ARG cc_start: 0.9219 (ttp80) cc_final: 0.8627 (ttp80) REVERT: H 142 MET cc_start: 0.8428 (mtp) cc_final: 0.8164 (mtp) REVERT: H 173 LEU cc_start: 0.9106 (OUTLIER) cc_final: 0.8866 (tt) REVERT: H 175 MET cc_start: 0.8874 (tpp) cc_final: 0.8425 (mmm) REVERT: H 241 MET cc_start: 0.9037 (ppp) cc_final: 0.8412 (ppp) REVERT: H 262 GLU cc_start: 0.9023 (tp30) cc_final: 0.8779 (tp30) REVERT: H 379 MET cc_start: 0.7499 (mmm) cc_final: 0.7147 (tpt) REVERT: H 420 LEU cc_start: 0.9269 (mt) cc_final: 0.9062 (tp) REVERT: H 453 LEU cc_start: 0.8017 (OUTLIER) cc_final: 0.7721 (mm) REVERT: H 828 LEU cc_start: 0.8858 (OUTLIER) cc_final: 0.8297 (tm) REVERT: H 889 MET cc_start: 0.8807 (mmm) cc_final: 0.8515 (mmm) REVERT: I 162 GLU cc_start: 0.8236 (tp30) cc_final: 0.7677 (tp30) REVERT: I 250 ASN cc_start: 0.8587 (OUTLIER) cc_final: 0.8036 (p0) REVERT: I 367 TYR cc_start: 0.7581 (OUTLIER) cc_final: 0.5737 (p90) REVERT: I 464 ASP cc_start: 0.8592 (p0) cc_final: 0.8114 (p0) REVERT: I 707 GLU cc_start: 0.8153 (pp20) cc_final: 0.7753 (pp20) REVERT: I 809 MET cc_start: 0.8679 (tpp) cc_final: 0.8474 (tpp) REVERT: I 828 LEU cc_start: 0.8455 (OUTLIER) cc_final: 0.7910 (tm) REVERT: J 88 GLU cc_start: 0.8415 (tm-30) cc_final: 0.8086 (tp30) REVERT: J 142 MET cc_start: 0.8174 (mmt) cc_final: 0.7689 (tpt) REVERT: J 174 GLN cc_start: 0.8617 (tt0) cc_final: 0.7879 (tt0) REVERT: J 283 TYR cc_start: 0.8862 (OUTLIER) cc_final: 0.6406 (m-80) REVERT: J 290 GLN cc_start: 0.4949 (OUTLIER) cc_final: 0.3264 (mt0) REVERT: J 401 THR cc_start: 0.9368 (OUTLIER) cc_final: 0.8953 (p) REVERT: J 525 ASP cc_start: 0.7312 (p0) cc_final: 0.7096 (p0) REVERT: J 526 GLN cc_start: 0.8035 (mt0) cc_final: 0.7521 (mt0) REVERT: J 706 ILE cc_start: 0.9193 (pt) cc_final: 0.8867 (pt) REVERT: J 769 LEU cc_start: 0.9046 (OUTLIER) cc_final: 0.8654 (pp) REVERT: J 835 LYS cc_start: 0.8473 (pttm) cc_final: 0.8191 (mtmm) REVERT: J 934 ARG cc_start: 0.8585 (mmm160) cc_final: 0.8339 (tpp80) REVERT: J 963 MET cc_start: 0.7961 (mmm) cc_final: 0.7553 (mmm) REVERT: K 23 ARG cc_start: 0.8054 (pmm-80) cc_final: 0.7698 (pmm-80) REVERT: K 101 TYR cc_start: 0.8448 (m-10) cc_final: 0.8114 (m-80) REVERT: K 175 MET cc_start: 0.8595 (tpp) cc_final: 0.8367 (mmm) REVERT: K 250 ASN cc_start: 0.8396 (OUTLIER) cc_final: 0.8153 (p0) REVERT: K 290 GLN cc_start: 0.5090 (OUTLIER) cc_final: 0.3696 (mt0) REVERT: K 416 GLN cc_start: 0.9097 (OUTLIER) cc_final: 0.8236 (pm20) REVERT: K 707 GLU cc_start: 0.7873 (pp20) cc_final: 0.6961 (pm20) REVERT: K 736 ASN cc_start: 0.7980 (OUTLIER) cc_final: 0.7746 (t0) REVERT: K 840 ILE cc_start: 0.9309 (OUTLIER) cc_final: 0.9089 (pp) REVERT: L 131 ASP cc_start: 0.8423 (t70) cc_final: 0.7817 (t70) REVERT: L 384 LEU cc_start: 0.7516 (OUTLIER) cc_final: 0.7282 (tt) REVERT: L 453 LEU cc_start: 0.8590 (OUTLIER) cc_final: 0.8029 (mm) REVERT: L 464 ASP cc_start: 0.8555 (p0) cc_final: 0.8240 (p0) REVERT: L 559 ILE cc_start: 0.9321 (OUTLIER) cc_final: 0.9052 (tt) REVERT: L 810 MET cc_start: 0.8013 (mmm) cc_final: 0.7521 (mmm) REVERT: L 963 MET cc_start: 0.6373 (mmm) cc_final: 0.5768 (mmm) REVERT: R 117 GLU cc_start: 0.8394 (mm-30) cc_final: 0.7224 (mm-30) REVERT: R 120 GLU cc_start: 0.7730 (pp20) cc_final: 0.7356 (pp20) REVERT: R 121 ASN cc_start: 0.8732 (m-40) cc_final: 0.7914 (m110) REVERT: R 153 LYS cc_start: 0.8975 (ttmm) cc_final: 0.8753 (tttt) REVERT: R 162 GLU cc_start: 0.7091 (mm-30) cc_final: 0.6774 (mm-30) REVERT: R 216 TRP cc_start: 0.9224 (m100) cc_final: 0.9014 (m100) REVERT: R 230 LEU cc_start: 0.9583 (mt) cc_final: 0.9333 (mt) REVERT: R 232 ASP cc_start: 0.8083 (t0) cc_final: 0.7630 (t0) REVERT: R 251 ARG cc_start: 0.8799 (ttm110) cc_final: 0.8381 (mtm-85) REVERT: R 309 MET cc_start: 0.7790 (ttt) cc_final: 0.7146 (ttt) REVERT: R 314 MET cc_start: 0.8865 (pmt) cc_final: 0.8501 (pmt) REVERT: R 391 GLN cc_start: 0.7564 (tm-30) cc_final: 0.7195 (tm-30) REVERT: R 515 MET cc_start: 0.7827 (ptp) cc_final: 0.7531 (mtm) REVERT: R 732 GLN cc_start: 0.8140 (tp40) cc_final: 0.7768 (tp40) REVERT: R 786 PHE cc_start: 0.8382 (m-10) cc_final: 0.8102 (m-10) REVERT: R 804 GLU cc_start: 0.8055 (tp30) cc_final: 0.7826 (tp30) REVERT: R 863 LEU cc_start: 0.8527 (OUTLIER) cc_final: 0.8136 (tm) REVERT: R 923 LYS cc_start: 0.8708 (pttm) cc_final: 0.8185 (tptt) REVERT: R 1035 ASP cc_start: 0.8612 (t0) cc_final: 0.7147 (t0) REVERT: R 1039 MET cc_start: 0.8483 (mtm) cc_final: 0.7980 (mtm) REVERT: U 65 TYR cc_start: 0.8302 (m-80) cc_final: 0.7736 (m-80) REVERT: U 85 GLU cc_start: 0.8546 (mm-30) cc_final: 0.8217 (mm-30) REVERT: U 104 LYS cc_start: 0.9394 (ttmm) cc_final: 0.9186 (ptpt) REVERT: U 142 MET cc_start: 0.8891 (tpt) cc_final: 0.8488 (tpp) REVERT: U 245 ILE cc_start: 0.9323 (OUTLIER) cc_final: 0.8927 (pt) REVERT: U 252 GLN cc_start: 0.7764 (tm-30) cc_final: 0.6529 (tm-30) REVERT: U 256 ASP cc_start: 0.8264 (m-30) cc_final: 0.7266 (m-30) REVERT: U 306 ASP cc_start: 0.7767 (t0) cc_final: 0.7517 (t0) REVERT: U 350 TRP cc_start: 0.9081 (p-90) cc_final: 0.8763 (p-90) REVERT: U 399 MET cc_start: 0.9110 (tpp) cc_final: 0.8692 (tpp) REVERT: U 453 GLU cc_start: 0.8311 (pp20) cc_final: 0.7954 (tm-30) REVERT: U 474 ASP cc_start: 0.8703 (OUTLIER) cc_final: 0.7854 (m-30) REVERT: U 519 MET cc_start: 0.8343 (tpt) cc_final: 0.7122 (tpt) REVERT: U 532 SER cc_start: 0.9323 (m) cc_final: 0.8896 (p) REVERT: U 536 ASN cc_start: 0.8039 (m110) cc_final: 0.7763 (m110) REVERT: U 559 ARG cc_start: 0.7561 (tpp-160) cc_final: 0.7272 (tpp-160) REVERT: a 197 ASP cc_start: 0.8743 (m-30) cc_final: 0.8484 (p0) REVERT: a 319 ASP cc_start: 0.7217 (t0) cc_final: 0.6969 (t0) REVERT: a 438 GLN cc_start: 0.5145 (mt0) cc_final: 0.4779 (mt0) REVERT: a 994 MET cc_start: 0.8372 (ptp) cc_final: 0.8031 (ptm) REVERT: a 1000 GLN cc_start: 0.8228 (pm20) cc_final: 0.7657 (pt0) REVERT: a 1087 MET cc_start: 0.4809 (tpt) cc_final: 0.4599 (tpt) REVERT: a 1093 MET cc_start: 0.9017 (mmm) cc_final: 0.8800 (mmm) REVERT: a 1168 GLU cc_start: 0.7996 (mm-30) cc_final: 0.7686 (mm-30) REVERT: b 262 LEU cc_start: 0.8936 (OUTLIER) cc_final: 0.8544 (pp) REVERT: b 455 ASP cc_start: 0.7844 (p0) cc_final: 0.7505 (p0) REVERT: b 480 GLU cc_start: 0.7425 (pt0) cc_final: 0.7112 (pt0) REVERT: b 485 GLU cc_start: 0.7773 (tt0) cc_final: 0.7452 (tt0) REVERT: b 723 THR cc_start: 0.8365 (OUTLIER) cc_final: 0.7417 (t) REVERT: b 878 ASP cc_start: 0.7625 (t0) cc_final: 0.7291 (t0) REVERT: b 917 ASN cc_start: 0.8323 (m-40) cc_final: 0.8030 (m110) REVERT: b 1093 MET cc_start: 0.8287 (OUTLIER) cc_final: 0.7783 (mtp) REVERT: b 1185 SER cc_start: 0.8536 (m) cc_final: 0.8292 (t) REVERT: b 1230 GLU cc_start: 0.8452 (pp20) cc_final: 0.8150 (pp20) REVERT: b 1267 ILE cc_start: 0.9253 (mm) cc_final: 0.8951 (mt) REVERT: c 251 ASP cc_start: 0.7617 (p0) cc_final: 0.6809 (p0) REVERT: c 386 THR cc_start: 0.8896 (m) cc_final: 0.8410 (p) REVERT: c 391 LEU cc_start: 0.8227 (OUTLIER) cc_final: 0.7740 (mt) REVERT: c 403 TYR cc_start: 0.8859 (m-10) cc_final: 0.8401 (m-10) REVERT: c 485 GLU cc_start: 0.8248 (tt0) cc_final: 0.7995 (tt0) REVERT: c 903 ASP cc_start: 0.8341 (t0) cc_final: 0.7994 (t0) REVERT: c 1101 MET cc_start: 0.8971 (mmm) cc_final: 0.8678 (mmt) REVERT: c 1105 GLU cc_start: 0.7322 (mm-30) cc_final: 0.7052 (tp30) REVERT: c 1118 ASN cc_start: 0.8304 (OUTLIER) cc_final: 0.7515 (p0) REVERT: c 1181 MET cc_start: 0.8244 (ttp) cc_final: 0.8008 (ttp) REVERT: c 1206 ASP cc_start: 0.7850 (p0) cc_final: 0.7526 (p0) REVERT: d 537 GLN cc_start: 0.8338 (tp40) cc_final: 0.8114 (tp40) REVERT: d 802 LEU cc_start: 0.8990 (OUTLIER) cc_final: 0.8717 (pp) REVERT: d 894 ASP cc_start: 0.8389 (p0) cc_final: 0.8041 (p0) REVERT: d 1124 GLN cc_start: 0.8479 (tp40) cc_final: 0.8138 (tm-30) REVERT: d 1203 GLU cc_start: 0.3804 (mm-30) cc_final: 0.1358 (mm-30) REVERT: e 195 ASP cc_start: 0.8796 (t70) cc_final: 0.8544 (t70) REVERT: e 332 ILE cc_start: 0.9333 (tp) cc_final: 0.9057 (tt) REVERT: e 370 LEU cc_start: 0.8825 (mt) cc_final: 0.8585 (mt) REVERT: e 466 MET cc_start: 0.8278 (tmm) cc_final: 0.7671 (tmm) REVERT: e 560 MET cc_start: 0.8283 (mmp) cc_final: 0.7996 (mmm) REVERT: e 825 MET cc_start: 0.8381 (mpp) cc_final: 0.7998 (mpp) REVERT: e 841 ASP cc_start: 0.7653 (t70) cc_final: 0.7401 (t0) REVERT: e 875 LEU cc_start: 0.9120 (tp) cc_final: 0.8894 (tp) REVERT: e 994 MET cc_start: 0.8164 (OUTLIER) cc_final: 0.7698 (pp-130) REVERT: e 1169 GLU cc_start: 0.7772 (tp30) cc_final: 0.7140 (tp30) REVERT: e 1203 GLU cc_start: 0.3351 (mm-30) cc_final: 0.2402 (tp30) outliers start: 569 outliers final: 428 residues processed: 3289 average time/residue: 1.1879 time to fit residues: 7016.0397 Evaluate side-chains 3206 residues out of total 15916 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 464 poor density : 2742 time to evaluate : 14.579 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 121 THR Chi-restraints excluded: chain 1 residue 132 GLU Chi-restraints excluded: chain 2 residue 159 SER Chi-restraints excluded: chain 3 residue 47 THR Chi-restraints excluded: chain 3 residue 49 ASN Chi-restraints excluded: chain 3 residue 66 THR Chi-restraints excluded: chain 3 residue 87 THR Chi-restraints excluded: chain 3 residue 121 THR Chi-restraints excluded: chain 3 residue 136 SER Chi-restraints excluded: chain 3 residue 164 LYS Chi-restraints excluded: chain 4 residue 87 THR Chi-restraints excluded: chain 4 residue 103 ASP Chi-restraints excluded: chain 4 residue 139 VAL Chi-restraints excluded: chain 5 residue 47 THR Chi-restraints excluded: chain 5 residue 80 THR Chi-restraints excluded: chain 5 residue 134 SER Chi-restraints excluded: chain 5 residue 159 SER Chi-restraints excluded: chain A residue 210 THR Chi-restraints excluded: chain A residue 233 VAL Chi-restraints excluded: chain A residue 248 LEU Chi-restraints excluded: chain A residue 272 VAL Chi-restraints excluded: chain A residue 275 GLN Chi-restraints excluded: chain A residue 298 GLU Chi-restraints excluded: chain A residue 338 LEU Chi-restraints excluded: chain A residue 339 LEU Chi-restraints excluded: chain A residue 344 LEU Chi-restraints excluded: chain A residue 372 LEU Chi-restraints excluded: chain A residue 383 THR Chi-restraints excluded: chain A residue 431 VAL Chi-restraints excluded: chain A residue 455 ASP Chi-restraints excluded: chain A residue 505 MET Chi-restraints excluded: chain A residue 561 SER Chi-restraints excluded: chain A residue 595 LEU Chi-restraints excluded: chain A residue 638 LEU Chi-restraints excluded: chain A residue 707 GLU Chi-restraints excluded: chain A residue 723 THR Chi-restraints excluded: chain A residue 780 ARG Chi-restraints excluded: chain A residue 800 LEU Chi-restraints excluded: chain A residue 886 LEU Chi-restraints excluded: chain A residue 912 THR Chi-restraints excluded: chain A residue 926 GLU Chi-restraints excluded: chain A residue 967 GLU Chi-restraints excluded: chain A residue 982 MET Chi-restraints excluded: chain A residue 1181 MET Chi-restraints excluded: chain A residue 1182 VAL Chi-restraints excluded: chain A residue 1186 SER Chi-restraints excluded: chain A residue 1197 GLN Chi-restraints excluded: chain A residue 1247 LEU Chi-restraints excluded: chain A residue 1256 VAL Chi-restraints excluded: chain A residue 1264 THR Chi-restraints excluded: chain B residue 183 CYS Chi-restraints excluded: chain B residue 189 VAL Chi-restraints excluded: chain B residue 190 LEU Chi-restraints excluded: chain B residue 324 MET Chi-restraints excluded: chain B residue 344 LEU Chi-restraints excluded: chain B residue 413 THR Chi-restraints excluded: chain B residue 417 SER Chi-restraints excluded: chain B residue 431 VAL Chi-restraints excluded: chain B residue 472 MET Chi-restraints excluded: chain B residue 527 ASN Chi-restraints excluded: chain B residue 549 LEU Chi-restraints excluded: chain B residue 563 VAL Chi-restraints excluded: chain B residue 581 LEU Chi-restraints excluded: chain B residue 619 SER Chi-restraints excluded: chain B residue 652 LEU Chi-restraints excluded: chain B residue 687 CYS Chi-restraints excluded: chain B residue 691 ILE Chi-restraints excluded: chain B residue 718 GLN Chi-restraints excluded: chain B residue 729 SER Chi-restraints excluded: chain B residue 732 LEU Chi-restraints excluded: chain B residue 750 VAL Chi-restraints excluded: chain B residue 776 VAL Chi-restraints excluded: chain B residue 778 ASN Chi-restraints excluded: chain B residue 800 LEU Chi-restraints excluded: chain B residue 847 VAL Chi-restraints excluded: chain B residue 888 SER Chi-restraints excluded: chain B residue 895 LEU Chi-restraints excluded: chain B residue 928 VAL Chi-restraints excluded: chain B residue 988 LEU Chi-restraints excluded: chain B residue 1079 ARG Chi-restraints excluded: chain B residue 1192 SER Chi-restraints excluded: chain B residue 1239 ASP Chi-restraints excluded: chain B residue 1246 GLN Chi-restraints excluded: chain B residue 1256 VAL Chi-restraints excluded: chain C residue 194 LEU Chi-restraints excluded: chain C residue 252 THR Chi-restraints excluded: chain C residue 272 VAL Chi-restraints excluded: chain C residue 469 LEU Chi-restraints excluded: chain C residue 528 ASN Chi-restraints excluded: chain C residue 687 CYS Chi-restraints excluded: chain C residue 715 ASN Chi-restraints excluded: chain C residue 719 ILE Chi-restraints excluded: chain C residue 758 THR Chi-restraints excluded: chain C residue 789 LEU Chi-restraints excluded: chain C residue 822 ILE Chi-restraints excluded: chain C residue 878 ASP Chi-restraints excluded: chain C residue 1101 MET Chi-restraints excluded: chain C residue 1192 SER Chi-restraints excluded: chain C residue 1229 VAL Chi-restraints excluded: chain C residue 1274 VAL Chi-restraints excluded: chain D residue 247 LEU Chi-restraints excluded: chain D residue 276 VAL Chi-restraints excluded: chain D residue 279 ASP Chi-restraints excluded: chain D residue 331 ASN Chi-restraints excluded: chain D residue 366 VAL Chi-restraints excluded: chain D residue 409 THR Chi-restraints excluded: chain D residue 444 MET Chi-restraints excluded: chain D residue 501 VAL Chi-restraints excluded: chain D residue 520 ILE Chi-restraints excluded: chain D residue 561 SER Chi-restraints excluded: chain D residue 572 SER Chi-restraints excluded: chain D residue 578 LEU Chi-restraints excluded: chain D residue 616 ASP Chi-restraints excluded: chain D residue 707 GLU Chi-restraints excluded: chain D residue 709 ILE Chi-restraints excluded: chain D residue 726 VAL Chi-restraints excluded: chain D residue 732 LEU Chi-restraints excluded: chain D residue 741 LEU Chi-restraints excluded: chain D residue 786 THR Chi-restraints excluded: chain D residue 809 MET Chi-restraints excluded: chain D residue 847 VAL Chi-restraints excluded: chain D residue 877 LEU Chi-restraints excluded: chain D residue 888 SER Chi-restraints excluded: chain D residue 895 LEU Chi-restraints excluded: chain D residue 928 VAL Chi-restraints excluded: chain D residue 967 GLU Chi-restraints excluded: chain D residue 981 ASP Chi-restraints excluded: chain D residue 1055 LEU Chi-restraints excluded: chain D residue 1064 ASP Chi-restraints excluded: chain D residue 1182 VAL Chi-restraints excluded: chain D residue 1190 ILE Chi-restraints excluded: chain D residue 1243 THR Chi-restraints excluded: chain D residue 1255 ASN Chi-restraints excluded: chain D residue 1274 VAL Chi-restraints excluded: chain E residue 244 THR Chi-restraints excluded: chain E residue 279 ASP Chi-restraints excluded: chain E residue 346 VAL Chi-restraints excluded: chain E residue 372 LEU Chi-restraints excluded: chain E residue 376 THR Chi-restraints excluded: chain E residue 480 GLU Chi-restraints excluded: chain E residue 505 MET Chi-restraints excluded: chain E residue 543 LEU Chi-restraints excluded: chain E residue 587 ASP Chi-restraints excluded: chain E residue 698 ASP Chi-restraints excluded: chain E residue 719 ILE Chi-restraints excluded: chain E residue 758 THR Chi-restraints excluded: chain E residue 847 VAL Chi-restraints excluded: chain E residue 857 ILE Chi-restraints excluded: chain E residue 920 ARG Chi-restraints excluded: chain E residue 945 VAL Chi-restraints excluded: chain E residue 1044 ASP Chi-restraints excluded: chain E residue 1105 GLU Chi-restraints excluded: chain E residue 1135 LEU Chi-restraints excluded: chain E residue 1171 THR Chi-restraints excluded: chain E residue 1239 ASP Chi-restraints excluded: chain E residue 1255 ASN Chi-restraints excluded: chain H residue 12 SER Chi-restraints excluded: chain H residue 138 VAL Chi-restraints excluded: chain H residue 143 ILE Chi-restraints excluded: chain H residue 173 LEU Chi-restraints excluded: chain H residue 217 SER Chi-restraints excluded: chain H residue 238 LEU Chi-restraints excluded: chain H residue 242 VAL Chi-restraints excluded: chain H residue 316 ARG Chi-restraints excluded: chain H residue 351 VAL Chi-restraints excluded: chain H residue 377 LEU Chi-restraints excluded: chain H residue 384 LEU Chi-restraints excluded: chain H residue 387 LEU Chi-restraints excluded: chain H residue 453 LEU Chi-restraints excluded: chain H residue 534 MET Chi-restraints excluded: chain H residue 574 VAL Chi-restraints excluded: chain H residue 578 VAL Chi-restraints excluded: chain H residue 703 VAL Chi-restraints excluded: chain H residue 731 CYS Chi-restraints excluded: chain H residue 796 ASP Chi-restraints excluded: chain H residue 828 LEU Chi-restraints excluded: chain H residue 942 ILE Chi-restraints excluded: chain H residue 982 VAL Chi-restraints excluded: chain H residue 984 LEU Chi-restraints excluded: chain H residue 1001 LEU Chi-restraints excluded: chain I residue 80 SER Chi-restraints excluded: chain I residue 103 ILE Chi-restraints excluded: chain I residue 109 ASP Chi-restraints excluded: chain I residue 126 ASN Chi-restraints excluded: chain I residue 138 VAL Chi-restraints excluded: chain I residue 203 THR Chi-restraints excluded: chain I residue 217 SER Chi-restraints excluded: chain I residue 242 VAL Chi-restraints excluded: chain I residue 250 ASN Chi-restraints excluded: chain I residue 292 VAL Chi-restraints excluded: chain I residue 332 SER Chi-restraints excluded: chain I residue 341 GLU Chi-restraints excluded: chain I residue 351 VAL Chi-restraints excluded: chain I residue 367 TYR Chi-restraints excluded: chain I residue 377 LEU Chi-restraints excluded: chain I residue 381 ILE Chi-restraints excluded: chain I residue 387 LEU Chi-restraints excluded: chain I residue 518 SER Chi-restraints excluded: chain I residue 521 HIS Chi-restraints excluded: chain I residue 578 VAL Chi-restraints excluded: chain I residue 606 THR Chi-restraints excluded: chain I residue 616 ILE Chi-restraints excluded: chain I residue 648 ASN Chi-restraints excluded: chain I residue 706 ILE Chi-restraints excluded: chain I residue 799 ASN Chi-restraints excluded: chain I residue 828 LEU Chi-restraints excluded: chain I residue 982 VAL Chi-restraints excluded: chain I residue 993 LEU Chi-restraints excluded: chain J residue 93 LEU Chi-restraints excluded: chain J residue 138 VAL Chi-restraints excluded: chain J residue 143 ILE Chi-restraints excluded: chain J residue 154 SER Chi-restraints excluded: chain J residue 173 LEU Chi-restraints excluded: chain J residue 224 TYR Chi-restraints excluded: chain J residue 283 TYR Chi-restraints excluded: chain J residue 290 GLN Chi-restraints excluded: chain J residue 295 ASP Chi-restraints excluded: chain J residue 351 VAL Chi-restraints excluded: chain J residue 367 TYR Chi-restraints excluded: chain J residue 377 LEU Chi-restraints excluded: chain J residue 401 THR Chi-restraints excluded: chain J residue 425 ASP Chi-restraints excluded: chain J residue 453 LEU Chi-restraints excluded: chain J residue 521 HIS Chi-restraints excluded: chain J residue 591 SER Chi-restraints excluded: chain J residue 711 ILE Chi-restraints excluded: chain J residue 741 ILE Chi-restraints excluded: chain J residue 746 SER Chi-restraints excluded: chain J residue 769 LEU Chi-restraints excluded: chain J residue 840 ILE Chi-restraints excluded: chain J residue 982 VAL Chi-restraints excluded: chain J residue 995 LEU Chi-restraints excluded: chain K residue 24 HIS Chi-restraints excluded: chain K residue 69 ASP Chi-restraints excluded: chain K residue 98 LEU Chi-restraints excluded: chain K residue 100 ILE Chi-restraints excluded: chain K residue 109 ASP Chi-restraints excluded: chain K residue 146 LEU Chi-restraints excluded: chain K residue 250 ASN Chi-restraints excluded: chain K residue 252 THR Chi-restraints excluded: chain K residue 279 LEU Chi-restraints excluded: chain K residue 290 GLN Chi-restraints excluded: chain K residue 377 LEU Chi-restraints excluded: chain K residue 401 THR Chi-restraints excluded: chain K residue 416 GLN Chi-restraints excluded: chain K residue 521 HIS Chi-restraints excluded: chain K residue 522 SER Chi-restraints excluded: chain K residue 556 LYS Chi-restraints excluded: chain K residue 559 ILE Chi-restraints excluded: chain K residue 574 VAL Chi-restraints excluded: chain K residue 578 VAL Chi-restraints excluded: chain K residue 606 THR Chi-restraints excluded: chain K residue 736 ASN Chi-restraints excluded: chain K residue 837 LEU Chi-restraints excluded: chain K residue 840 ILE Chi-restraints excluded: chain K residue 982 VAL Chi-restraints excluded: chain K residue 1001 LEU Chi-restraints excluded: chain L residue 67 VAL Chi-restraints excluded: chain L residue 109 ASP Chi-restraints excluded: chain L residue 125 SER Chi-restraints excluded: chain L residue 133 LEU Chi-restraints excluded: chain L residue 222 VAL Chi-restraints excluded: chain L residue 229 ASN Chi-restraints excluded: chain L residue 242 VAL Chi-restraints excluded: chain L residue 260 CYS Chi-restraints excluded: chain L residue 304 LEU Chi-restraints excluded: chain L residue 351 VAL Chi-restraints excluded: chain L residue 384 LEU Chi-restraints excluded: chain L residue 387 LEU Chi-restraints excluded: chain L residue 401 THR Chi-restraints excluded: chain L residue 405 VAL Chi-restraints excluded: chain L residue 411 ASP Chi-restraints excluded: chain L residue 453 LEU Chi-restraints excluded: chain L residue 458 ASP Chi-restraints excluded: chain L residue 559 ILE Chi-restraints excluded: chain L residue 574 VAL Chi-restraints excluded: chain L residue 616 ILE Chi-restraints excluded: chain L residue 641 ILE Chi-restraints excluded: chain L residue 706 ILE Chi-restraints excluded: chain L residue 799 ASN Chi-restraints excluded: chain L residue 840 ILE Chi-restraints excluded: chain L residue 926 VAL Chi-restraints excluded: chain R residue 25 ASP Chi-restraints excluded: chain R residue 37 PHE Chi-restraints excluded: chain R residue 132 ILE Chi-restraints excluded: chain R residue 151 LEU Chi-restraints excluded: chain R residue 256 ILE Chi-restraints excluded: chain R residue 270 ILE Chi-restraints excluded: chain R residue 307 LYS Chi-restraints excluded: chain R residue 318 THR Chi-restraints excluded: chain R residue 328 ASP Chi-restraints excluded: chain R residue 330 LYS Chi-restraints excluded: chain R residue 413 ILE Chi-restraints excluded: chain R residue 425 LEU Chi-restraints excluded: chain R residue 554 ASN Chi-restraints excluded: chain R residue 613 SER Chi-restraints excluded: chain R residue 650 HIS Chi-restraints excluded: chain R residue 652 SER Chi-restraints excluded: chain R residue 666 SER Chi-restraints excluded: chain R residue 678 THR Chi-restraints excluded: chain R residue 739 ILE Chi-restraints excluded: chain R residue 757 LEU Chi-restraints excluded: chain R residue 798 HIS Chi-restraints excluded: chain R residue 863 LEU Chi-restraints excluded: chain R residue 884 ASP Chi-restraints excluded: chain R residue 956 LYS Chi-restraints excluded: chain R residue 1045 SER Chi-restraints excluded: chain R residue 1070 SER Chi-restraints excluded: chain R residue 1077 LEU Chi-restraints excluded: chain R residue 1082 ASP Chi-restraints excluded: chain R residue 1087 ASP Chi-restraints excluded: chain R residue 1131 LEU Chi-restraints excluded: chain R residue 1168 ASN Chi-restraints excluded: chain R residue 1185 MET Chi-restraints excluded: chain R residue 1207 LEU Chi-restraints excluded: chain R residue 1225 LEU Chi-restraints excluded: chain U residue 63 LEU Chi-restraints excluded: chain U residue 64 VAL Chi-restraints excluded: chain U residue 83 LEU Chi-restraints excluded: chain U residue 137 SER Chi-restraints excluded: chain U residue 212 THR Chi-restraints excluded: chain U residue 217 VAL Chi-restraints excluded: chain U residue 245 ILE Chi-restraints excluded: chain U residue 307 VAL Chi-restraints excluded: chain U residue 319 ILE Chi-restraints excluded: chain U residue 335 ILE Chi-restraints excluded: chain U residue 352 LEU Chi-restraints excluded: chain U residue 455 THR Chi-restraints excluded: chain U residue 473 LEU Chi-restraints excluded: chain U residue 474 ASP Chi-restraints excluded: chain U residue 475 ASP Chi-restraints excluded: chain U residue 486 VAL Chi-restraints excluded: chain U residue 534 LEU Chi-restraints excluded: chain U residue 597 CYS Chi-restraints excluded: chain U residue 610 ASP Chi-restraints excluded: chain U residue 667 VAL Chi-restraints excluded: chain U residue 669 VAL Chi-restraints excluded: chain U residue 681 VAL Chi-restraints excluded: chain U residue 690 ASN Chi-restraints excluded: chain a residue 196 LEU Chi-restraints excluded: chain a residue 224 ILE Chi-restraints excluded: chain a residue 285 PHE Chi-restraints excluded: chain a residue 366 VAL Chi-restraints excluded: chain a residue 413 THR Chi-restraints excluded: chain a residue 431 VAL Chi-restraints excluded: chain a residue 455 ASP Chi-restraints excluded: chain a residue 480 GLU Chi-restraints excluded: chain a residue 543 LEU Chi-restraints excluded: chain a residue 833 VAL Chi-restraints excluded: chain a residue 856 THR Chi-restraints excluded: chain a residue 858 THR Chi-restraints excluded: chain a residue 875 LEU Chi-restraints excluded: chain a residue 905 ILE Chi-restraints excluded: chain a residue 1055 LEU Chi-restraints excluded: chain a residue 1059 LEU Chi-restraints excluded: chain a residue 1189 ASP Chi-restraints excluded: chain a residue 1199 ILE Chi-restraints excluded: chain a residue 1209 LEU Chi-restraints excluded: chain a residue 1211 CYS Chi-restraints excluded: chain a residue 1260 TYR Chi-restraints excluded: chain b residue 190 LEU Chi-restraints excluded: chain b residue 224 ILE Chi-restraints excluded: chain b residue 262 LEU Chi-restraints excluded: chain b residue 305 VAL Chi-restraints excluded: chain b residue 366 VAL Chi-restraints excluded: chain b residue 391 LEU Chi-restraints excluded: chain b residue 491 VAL Chi-restraints excluded: chain b residue 516 ILE Chi-restraints excluded: chain b residue 595 LEU Chi-restraints excluded: chain b residue 619 SER Chi-restraints excluded: chain b residue 723 THR Chi-restraints excluded: chain b residue 738 VAL Chi-restraints excluded: chain b residue 752 THR Chi-restraints excluded: chain b residue 754 THR Chi-restraints excluded: chain b residue 755 LEU Chi-restraints excluded: chain b residue 790 VAL Chi-restraints excluded: chain b residue 822 ILE Chi-restraints excluded: chain b residue 886 LEU Chi-restraints excluded: chain b residue 938 ILE Chi-restraints excluded: chain b residue 948 TYR Chi-restraints excluded: chain b residue 987 LEU Chi-restraints excluded: chain b residue 997 LEU Chi-restraints excluded: chain b residue 1053 THR Chi-restraints excluded: chain b residue 1088 ASN Chi-restraints excluded: chain b residue 1093 MET Chi-restraints excluded: chain b residue 1141 MET Chi-restraints excluded: chain b residue 1158 ASN Chi-restraints excluded: chain b residue 1171 THR Chi-restraints excluded: chain b residue 1182 VAL Chi-restraints excluded: chain c residue 262 LEU Chi-restraints excluded: chain c residue 391 LEU Chi-restraints excluded: chain c residue 480 GLU Chi-restraints excluded: chain c residue 540 SER Chi-restraints excluded: chain c residue 543 LEU Chi-restraints excluded: chain c residue 636 LEU Chi-restraints excluded: chain c residue 822 ILE Chi-restraints excluded: chain c residue 858 THR Chi-restraints excluded: chain c residue 887 LEU Chi-restraints excluded: chain c residue 1093 MET Chi-restraints excluded: chain c residue 1118 ASN Chi-restraints excluded: chain c residue 1182 VAL Chi-restraints excluded: chain c residue 1212 THR Chi-restraints excluded: chain c residue 1225 LYS Chi-restraints excluded: chain c residue 1257 VAL Chi-restraints excluded: chain c residue 1267 ILE Chi-restraints excluded: chain c residue 1268 THR Chi-restraints excluded: chain c residue 1270 VAL Chi-restraints excluded: chain c residue 1271 VAL Chi-restraints excluded: chain d residue 196 LEU Chi-restraints excluded: chain d residue 238 ASP Chi-restraints excluded: chain d residue 244 THR Chi-restraints excluded: chain d residue 252 THR Chi-restraints excluded: chain d residue 256 VAL Chi-restraints excluded: chain d residue 294 SER Chi-restraints excluded: chain d residue 341 THR Chi-restraints excluded: chain d residue 361 MET Chi-restraints excluded: chain d residue 505 MET Chi-restraints excluded: chain d residue 610 ASP Chi-restraints excluded: chain d residue 640 THR Chi-restraints excluded: chain d residue 660 GLU Chi-restraints excluded: chain d residue 732 LEU Chi-restraints excluded: chain d residue 751 THR Chi-restraints excluded: chain d residue 788 SER Chi-restraints excluded: chain d residue 789 LEU Chi-restraints excluded: chain d residue 802 LEU Chi-restraints excluded: chain d residue 845 THR Chi-restraints excluded: chain d residue 984 LEU Chi-restraints excluded: chain d residue 1065 LEU Chi-restraints excluded: chain d residue 1070 ASP Chi-restraints excluded: chain d residue 1141 MET Chi-restraints excluded: chain d residue 1171 THR Chi-restraints excluded: chain d residue 1182 VAL Chi-restraints excluded: chain d residue 1212 THR Chi-restraints excluded: chain d residue 1247 LEU Chi-restraints excluded: chain d residue 1268 THR Chi-restraints excluded: chain d residue 1272 MET Chi-restraints excluded: chain e residue 247 LEU Chi-restraints excluded: chain e residue 256 VAL Chi-restraints excluded: chain e residue 338 LEU Chi-restraints excluded: chain e residue 344 LEU Chi-restraints excluded: chain e residue 366 VAL Chi-restraints excluded: chain e residue 373 ASN Chi-restraints excluded: chain e residue 390 ASN Chi-restraints excluded: chain e residue 562 THR Chi-restraints excluded: chain e residue 564 SER Chi-restraints excluded: chain e residue 581 LEU Chi-restraints excluded: chain e residue 589 SER Chi-restraints excluded: chain e residue 628 ASP Chi-restraints excluded: chain e residue 632 LEU Chi-restraints excluded: chain e residue 680 THR Chi-restraints excluded: chain e residue 751 THR Chi-restraints excluded: chain e residue 806 MET Chi-restraints excluded: chain e residue 905 ILE Chi-restraints excluded: chain e residue 982 MET Chi-restraints excluded: chain e residue 994 MET Chi-restraints excluded: chain e residue 1034 GLU Chi-restraints excluded: chain e residue 1141 MET Chi-restraints excluded: chain e residue 1147 MET Chi-restraints excluded: chain e residue 1164 SER Chi-restraints excluded: chain e residue 1182 VAL Chi-restraints excluded: chain e residue 1209 LEU Chi-restraints excluded: chain e residue 1216 SER Chi-restraints excluded: chain e residue 1239 ASP Chi-restraints excluded: chain e residue 1250 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1811 random chunks: chunk 1587 optimal weight: 2.9990 chunk 1672 optimal weight: 5.9990 chunk 1525 optimal weight: 6.9990 chunk 1626 optimal weight: 6.9990 chunk 1671 optimal weight: 6.9990 chunk 979 optimal weight: 8.9990 chunk 708 optimal weight: 20.0000 chunk 1277 optimal weight: 5.9990 chunk 499 optimal weight: 4.9990 chunk 1469 optimal weight: 20.0000 chunk 1538 optimal weight: 10.0000 overall best weight: 5.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 63 GLN ** 3 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 63 GLN ** A 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 746 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 441 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 502 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 778 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 230 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 625 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 710 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 759 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 812 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1205 ASN ** C1237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 331 ASN ** D 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 360 HIS ** D 415 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 537 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 654 ASN ** D 671 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 749 ASN ** D1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1213 ASN ** D1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 441 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 550 GLN ** E 654 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 710 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 49 GLN H 174 GLN ** H 284 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 812 ASN ** I 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 385 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 549 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 617 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 549 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 241 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 542 HIS ** U 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 342 GLN U 384 ASN ** a 527 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a1116 GLN ** b 234 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 774 ASN b1158 ASN ** b1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 278 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 369 ASN ** c 415 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 710 HIS ** d 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 704 GLN d 774 ASN ** d1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 234 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 654 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 774 ASN Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8589 moved from start: 0.4233 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.085 147121 Z= 0.347 Angle : 0.703 12.094 201004 Z= 0.344 Chirality : 0.046 0.348 22779 Planarity : 0.005 0.094 26002 Dihedral : 4.883 39.860 19920 Min Nonbonded Distance : 2.071 Molprobity Statistics. All-atom Clashscore : 12.74 Ramachandran Plot: Outliers : 0.07 % Allowed : 6.98 % Favored : 92.95 % Rotamer: Outliers : 3.83 % Allowed : 19.85 % Favored : 76.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.08 % Cis-general : 0.00 % Twisted Proline : 0.16 % Twisted General : 0.04 % 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: -0.87 (0.06), residues: 18110 helix: 1.07 (0.07), residues: 6010 sheet: -1.20 (0.11), residues: 1973 loop : -1.53 (0.06), residues: 10127 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.042 0.001 TRP R 890 HIS 0.027 0.001 HIS D 360 PHE 0.041 0.001 PHE R 619 TYR 0.027 0.001 TYR J 744 ARG 0.011 0.001 ARG D 780 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36220 Ramachandran restraints generated. 18110 Oldfield, 0 Emsley, 18110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36220 Ramachandran restraints generated. 18110 Oldfield, 0 Emsley, 18110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3287 residues out of total 15916 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 610 poor density : 2677 time to evaluate : 12.258 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 63 GLN cc_start: 0.8955 (tp-100) cc_final: 0.8748 (tp40) REVERT: 2 109 GLN cc_start: 0.8981 (tp40) cc_final: 0.8498 (tp40) REVERT: 3 77 ASP cc_start: 0.7580 (t0) cc_final: 0.7247 (t0) REVERT: 3 93 ASN cc_start: 0.9073 (t0) cc_final: 0.8813 (t0) REVERT: 3 97 GLU cc_start: 0.8955 (tp30) cc_final: 0.8622 (tp30) REVERT: 3 147 GLN cc_start: 0.8672 (tm-30) cc_final: 0.8138 (tm-30) REVERT: 4 77 ASP cc_start: 0.8436 (p0) cc_final: 0.8055 (p0) REVERT: 4 107 LYS cc_start: 0.9181 (tppt) cc_final: 0.8801 (ptmt) REVERT: 5 44 GLU cc_start: 0.3988 (mm-30) cc_final: 0.3758 (mm-30) REVERT: 5 68 SER cc_start: 0.8964 (m) cc_final: 0.8731 (p) REVERT: 5 78 GLU cc_start: 0.8427 (mp0) cc_final: 0.8225 (mp0) REVERT: 5 95 HIS cc_start: 0.7701 (t70) cc_final: 0.6930 (t-90) REVERT: 5 100 ASP cc_start: 0.8541 (m-30) cc_final: 0.8208 (m-30) REVERT: 5 117 LYS cc_start: 0.9473 (ttpp) cc_final: 0.9166 (ttpp) REVERT: 5 138 ASN cc_start: 0.9263 (t0) cc_final: 0.8814 (t0) REVERT: A 244 THR cc_start: 0.9102 (m) cc_final: 0.8754 (p) REVERT: A 528 ASN cc_start: 0.8102 (t0) cc_final: 0.7687 (t0) REVERT: A 605 THR cc_start: 0.9041 (m) cc_final: 0.8663 (p) REVERT: A 660 GLU cc_start: 0.6730 (tp30) cc_final: 0.6028 (tp30) REVERT: A 906 TYR cc_start: 0.9046 (t80) cc_final: 0.8756 (t80) REVERT: A 956 ARG cc_start: 0.8298 (mmm-85) cc_final: 0.8006 (mmm-85) REVERT: A 1233 ASN cc_start: 0.8032 (t0) cc_final: 0.7779 (t0) REVERT: A 1237 ASN cc_start: 0.8786 (t0) cc_final: 0.8273 (t0) REVERT: A 1247 LEU cc_start: 0.8870 (OUTLIER) cc_final: 0.8626 (tm) REVERT: B 190 LEU cc_start: 0.7796 (OUTLIER) cc_final: 0.7536 (mm) REVERT: B 364 GLU cc_start: 0.7499 (mt-10) cc_final: 0.7269 (mt-10) REVERT: B 778 ASN cc_start: 0.8657 (OUTLIER) cc_final: 0.8398 (t0) REVERT: B 800 LEU cc_start: 0.9568 (OUTLIER) cc_final: 0.9245 (mp) REVERT: B 855 ASP cc_start: 0.7918 (p0) cc_final: 0.7555 (p0) REVERT: B 978 ASP cc_start: 0.8418 (t0) cc_final: 0.8090 (t0) REVERT: C 182 GLN cc_start: 0.8012 (pt0) cc_final: 0.7268 (tt0) REVERT: C 948 TYR cc_start: 0.8289 (m-80) cc_final: 0.7808 (m-80) REVERT: C 1014 GLU cc_start: 0.5682 (mm-30) cc_final: 0.3693 (mm-30) REVERT: C 1029 GLU cc_start: 0.7796 (tt0) cc_final: 0.7540 (tt0) REVERT: C 1101 MET cc_start: 0.6245 (OUTLIER) cc_final: 0.5692 (pmm) REVERT: C 1152 ASP cc_start: 0.8631 (t0) cc_final: 0.8399 (t0) REVERT: D 411 MET cc_start: 0.8640 (tmt) cc_final: 0.7909 (tmt) REVERT: D 558 ASN cc_start: 0.8526 (m110) cc_final: 0.8185 (m110) REVERT: D 720 ARG cc_start: 0.7755 (mtm180) cc_final: 0.6857 (mtm180) REVERT: D 791 SER cc_start: 0.8970 (m) cc_final: 0.8734 (p) REVERT: D 943 TYR cc_start: 0.8704 (m-80) cc_final: 0.8044 (m-80) REVERT: D 1101 MET cc_start: 0.8315 (mmm) cc_final: 0.7194 (pmm) REVERT: D 1112 LEU cc_start: 0.8841 (tp) cc_final: 0.8539 (tp) REVERT: E 219 HIS cc_start: 0.7586 (m-70) cc_final: 0.7201 (m-70) REVERT: E 222 GLU cc_start: 0.8969 (tp30) cc_final: 0.8662 (tp30) REVERT: E 502 ASN cc_start: 0.8620 (t0) cc_final: 0.8340 (t0) REVERT: E 544 GLN cc_start: 0.9061 (tm-30) cc_final: 0.8549 (tm-30) REVERT: E 558 ASN cc_start: 0.8885 (m-40) cc_final: 0.8639 (m110) REVERT: E 592 ARG cc_start: 0.8277 (mtt90) cc_final: 0.7951 (mtt-85) REVERT: E 920 ARG cc_start: 0.8963 (OUTLIER) cc_final: 0.8638 (tpt90) REVERT: E 978 ASP cc_start: 0.7914 (t0) cc_final: 0.7640 (t0) REVERT: E 981 ASP cc_start: 0.8630 (p0) cc_final: 0.8302 (p0) REVERT: E 1014 GLU cc_start: 0.5612 (mm-30) cc_final: 0.3788 (mm-30) REVERT: H 99 ARG cc_start: 0.9248 (ttp80) cc_final: 0.8815 (ttp80) REVERT: H 142 MET cc_start: 0.8468 (mtp) cc_final: 0.8162 (mtp) REVERT: H 173 LEU cc_start: 0.9135 (OUTLIER) cc_final: 0.8869 (tt) REVERT: H 175 MET cc_start: 0.8873 (tpp) cc_final: 0.8471 (mmm) REVERT: H 262 GLU cc_start: 0.9072 (tp30) cc_final: 0.8824 (tp30) REVERT: H 379 MET cc_start: 0.7654 (mmm) cc_final: 0.7281 (tpt) REVERT: H 420 LEU cc_start: 0.9237 (mt) cc_final: 0.9018 (tp) REVERT: H 453 LEU cc_start: 0.7997 (OUTLIER) cc_final: 0.7688 (mm) REVERT: H 828 LEU cc_start: 0.8927 (OUTLIER) cc_final: 0.8446 (tm) REVERT: H 889 MET cc_start: 0.8847 (mmm) cc_final: 0.8571 (mmm) REVERT: I 162 GLU cc_start: 0.8292 (tp30) cc_final: 0.7748 (tp30) REVERT: I 240 GLN cc_start: 0.7743 (pp30) cc_final: 0.7313 (pp30) REVERT: I 250 ASN cc_start: 0.8656 (OUTLIER) cc_final: 0.8110 (p0) REVERT: I 367 TYR cc_start: 0.7678 (OUTLIER) cc_final: 0.5639 (p90) REVERT: I 464 ASP cc_start: 0.8631 (p0) cc_final: 0.8189 (p0) REVERT: I 707 GLU cc_start: 0.8136 (pp20) cc_final: 0.7741 (pp20) REVERT: I 828 LEU cc_start: 0.8435 (OUTLIER) cc_final: 0.7815 (tm) REVERT: J 174 GLN cc_start: 0.8691 (tt0) cc_final: 0.7975 (tt0) REVERT: J 175 MET cc_start: 0.8180 (mmm) cc_final: 0.7884 (mmm) REVERT: J 191 ASP cc_start: 0.8493 (p0) cc_final: 0.8178 (p0) REVERT: J 200 TYR cc_start: 0.8903 (m-80) cc_final: 0.8576 (m-80) REVERT: J 221 LEU cc_start: 0.9163 (mt) cc_final: 0.8930 (mt) REVERT: J 283 TYR cc_start: 0.8885 (OUTLIER) cc_final: 0.6490 (m-80) REVERT: J 290 GLN cc_start: 0.5230 (OUTLIER) cc_final: 0.3419 (mt0) REVERT: J 401 THR cc_start: 0.9362 (OUTLIER) cc_final: 0.8964 (p) REVERT: J 525 ASP cc_start: 0.7266 (p0) cc_final: 0.7003 (p0) REVERT: J 526 GLN cc_start: 0.8096 (mt0) cc_final: 0.7396 (mt0) REVERT: J 706 ILE cc_start: 0.9225 (pt) cc_final: 0.8905 (pt) REVERT: J 769 LEU cc_start: 0.9010 (OUTLIER) cc_final: 0.8562 (pp) REVERT: J 835 LYS cc_start: 0.8419 (pttm) cc_final: 0.8134 (mtmm) REVERT: J 934 ARG cc_start: 0.8620 (mmm160) cc_final: 0.8347 (tpp80) REVERT: J 963 MET cc_start: 0.7848 (mmm) cc_final: 0.7647 (mmm) REVERT: K 23 ARG cc_start: 0.8107 (pmm-80) cc_final: 0.7752 (pmm-80) REVERT: K 101 TYR cc_start: 0.8476 (m-10) cc_final: 0.8172 (m-80) REVERT: K 250 ASN cc_start: 0.8506 (OUTLIER) cc_final: 0.7955 (p0) REVERT: K 290 GLN cc_start: 0.5136 (OUTLIER) cc_final: 0.3838 (mt0) REVERT: K 707 GLU cc_start: 0.8016 (pp20) cc_final: 0.7652 (pm20) REVERT: K 736 ASN cc_start: 0.8083 (OUTLIER) cc_final: 0.7849 (t0) REVERT: K 806 CYS cc_start: 0.9033 (m) cc_final: 0.8622 (m) REVERT: K 840 ILE cc_start: 0.9346 (OUTLIER) cc_final: 0.9127 (pp) REVERT: K 992 LYS cc_start: 0.9430 (ttpt) cc_final: 0.9102 (ttmm) REVERT: L 95 TYR cc_start: 0.8712 (m-80) cc_final: 0.8440 (m-10) REVERT: L 131 ASP cc_start: 0.8505 (t70) cc_final: 0.8024 (t70) REVERT: L 453 LEU cc_start: 0.8647 (OUTLIER) cc_final: 0.8062 (mm) REVERT: L 464 ASP cc_start: 0.8653 (p0) cc_final: 0.8341 (p0) REVERT: L 559 ILE cc_start: 0.9335 (OUTLIER) cc_final: 0.9052 (tt) REVERT: L 810 MET cc_start: 0.8118 (mmm) cc_final: 0.7679 (mmm) REVERT: L 963 MET cc_start: 0.6490 (mmm) cc_final: 0.5882 (mmm) REVERT: R 117 GLU cc_start: 0.8509 (mm-30) cc_final: 0.7745 (mm-30) REVERT: R 121 ASN cc_start: 0.8721 (m-40) cc_final: 0.8262 (m110) REVERT: R 153 LYS cc_start: 0.9127 (ttmm) cc_final: 0.8850 (tttm) REVERT: R 230 LEU cc_start: 0.9671 (mt) cc_final: 0.9448 (mt) REVERT: R 232 ASP cc_start: 0.8201 (t0) cc_final: 0.7718 (t0) REVERT: R 251 ARG cc_start: 0.8858 (ttm110) cc_final: 0.8517 (mtm-85) REVERT: R 309 MET cc_start: 0.7949 (ttt) cc_final: 0.7334 (ttt) REVERT: R 314 MET cc_start: 0.8682 (pmt) cc_final: 0.8291 (pmt) REVERT: R 515 MET cc_start: 0.8000 (ptp) cc_final: 0.7723 (mtm) REVERT: R 732 GLN cc_start: 0.8202 (tp40) cc_final: 0.7790 (tp40) REVERT: R 804 GLU cc_start: 0.8076 (tp30) cc_final: 0.7855 (tp30) REVERT: R 863 LEU cc_start: 0.8544 (OUTLIER) cc_final: 0.8161 (tm) REVERT: R 923 LYS cc_start: 0.8697 (pttm) cc_final: 0.8198 (tptt) REVERT: R 1035 ASP cc_start: 0.8671 (t0) cc_final: 0.7239 (t0) REVERT: R 1039 MET cc_start: 0.8491 (mtm) cc_final: 0.7955 (mtm) REVERT: R 1132 ARG cc_start: 0.8047 (ttt-90) cc_final: 0.7748 (ttt-90) REVERT: U 65 TYR cc_start: 0.8394 (m-80) cc_final: 0.7788 (m-80) REVERT: U 85 GLU cc_start: 0.8534 (mm-30) cc_final: 0.8195 (mm-30) REVERT: U 142 MET cc_start: 0.8974 (tpt) cc_final: 0.8613 (tpp) REVERT: U 252 GLN cc_start: 0.7829 (tm-30) cc_final: 0.7073 (tm-30) REVERT: U 306 ASP cc_start: 0.7796 (t0) cc_final: 0.7548 (t0) REVERT: U 399 MET cc_start: 0.9107 (tpp) cc_final: 0.8630 (tpp) REVERT: U 474 ASP cc_start: 0.8815 (OUTLIER) cc_final: 0.7967 (m-30) REVERT: U 519 MET cc_start: 0.8382 (tpt) cc_final: 0.7100 (tpt) REVERT: U 532 SER cc_start: 0.9358 (m) cc_final: 0.8876 (p) REVERT: U 536 ASN cc_start: 0.8237 (m110) cc_final: 0.8014 (m110) REVERT: U 559 ARG cc_start: 0.7661 (tpp-160) cc_final: 0.7367 (tpp-160) REVERT: a 197 ASP cc_start: 0.8807 (m-30) cc_final: 0.8491 (p0) REVERT: a 994 MET cc_start: 0.8468 (ptp) cc_final: 0.8107 (ptm) REVERT: a 1000 GLN cc_start: 0.8313 (pm20) cc_final: 0.7711 (pt0) REVERT: a 1087 MET cc_start: 0.4136 (tpt) cc_final: 0.3912 (tpt) REVERT: a 1093 MET cc_start: 0.9012 (mmm) cc_final: 0.8799 (mmm) REVERT: a 1168 GLU cc_start: 0.8077 (mm-30) cc_final: 0.7817 (mm-30) REVERT: b 262 LEU cc_start: 0.8963 (OUTLIER) cc_final: 0.8551 (pp) REVERT: b 455 ASP cc_start: 0.7953 (p0) cc_final: 0.7615 (p0) REVERT: b 485 GLU cc_start: 0.7826 (tt0) cc_final: 0.7468 (tt0) REVERT: b 723 THR cc_start: 0.8483 (OUTLIER) cc_final: 0.7558 (t) REVERT: b 1093 MET cc_start: 0.8342 (OUTLIER) cc_final: 0.7374 (mtp) REVERT: b 1101 MET cc_start: 0.8925 (mmt) cc_final: 0.8689 (mmt) REVERT: b 1185 SER cc_start: 0.8568 (m) cc_final: 0.8354 (t) REVERT: b 1230 GLU cc_start: 0.8576 (pp20) cc_final: 0.8242 (pp20) REVERT: b 1267 ILE cc_start: 0.9284 (mm) cc_final: 0.8982 (mt) REVERT: c 386 THR cc_start: 0.8923 (m) cc_final: 0.8399 (p) REVERT: c 391 LEU cc_start: 0.8279 (OUTLIER) cc_final: 0.7808 (mt) REVERT: c 403 TYR cc_start: 0.8927 (m-10) cc_final: 0.8517 (m-10) REVERT: c 903 ASP cc_start: 0.8437 (t0) cc_final: 0.8207 (t0) REVERT: c 1101 MET cc_start: 0.8941 (mmm) cc_final: 0.8683 (mmt) REVERT: c 1105 GLU cc_start: 0.7352 (mm-30) cc_final: 0.6977 (tp30) REVERT: c 1117 MET cc_start: 0.8179 (tpp) cc_final: 0.7402 (mtt) REVERT: c 1118 ASN cc_start: 0.8627 (OUTLIER) cc_final: 0.7937 (p0) REVERT: c 1181 MET cc_start: 0.8293 (ttp) cc_final: 0.8056 (ttp) REVERT: c 1206 ASP cc_start: 0.7982 (p0) cc_final: 0.7621 (p0) REVERT: c 1252 ASP cc_start: 0.7867 (OUTLIER) cc_final: 0.7635 (t0) REVERT: c 1255 ASN cc_start: 0.8596 (OUTLIER) cc_final: 0.8041 (p0) REVERT: d 182 GLN cc_start: 0.7548 (pp30) cc_final: 0.7016 (pp30) REVERT: d 537 GLN cc_start: 0.8450 (tp40) cc_final: 0.8207 (tp40) REVERT: d 802 LEU cc_start: 0.9050 (OUTLIER) cc_final: 0.8674 (pp) REVERT: d 894 ASP cc_start: 0.8381 (OUTLIER) cc_final: 0.8001 (p0) REVERT: d 1124 GLN cc_start: 0.8649 (tp40) cc_final: 0.8147 (tm-30) REVERT: d 1203 GLU cc_start: 0.4053 (mm-30) cc_final: 0.1147 (tp30) REVERT: e 195 ASP cc_start: 0.8838 (t70) cc_final: 0.8524 (t70) REVERT: e 332 ILE cc_start: 0.9457 (tp) cc_final: 0.9203 (tt) REVERT: e 444 MET cc_start: 0.8501 (ptp) cc_final: 0.7637 (mmt) REVERT: e 825 MET cc_start: 0.8418 (mpp) cc_final: 0.8022 (mpp) REVERT: e 841 ASP cc_start: 0.7806 (t70) cc_final: 0.7548 (t0) REVERT: e 994 MET cc_start: 0.8216 (OUTLIER) cc_final: 0.7972 (pp-130) REVERT: e 1169 GLU cc_start: 0.8066 (tp30) cc_final: 0.7441 (tp30) REVERT: e 1203 GLU cc_start: 0.3263 (mm-30) cc_final: 0.1723 (tp30) outliers start: 610 outliers final: 495 residues processed: 3056 average time/residue: 1.1523 time to fit residues: 6313.8441 Evaluate side-chains 3124 residues out of total 15916 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 529 poor density : 2595 time to evaluate : 12.276 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 121 THR Chi-restraints excluded: chain 1 residue 132 GLU Chi-restraints excluded: chain 1 residue 145 SER Chi-restraints excluded: chain 1 residue 163 SER Chi-restraints excluded: chain 2 residue 159 SER Chi-restraints excluded: chain 3 residue 47 THR Chi-restraints excluded: chain 3 residue 49 ASN Chi-restraints excluded: chain 3 residue 66 THR Chi-restraints excluded: chain 3 residue 87 THR Chi-restraints excluded: chain 3 residue 121 THR Chi-restraints excluded: chain 3 residue 136 SER Chi-restraints excluded: chain 3 residue 164 LYS Chi-restraints excluded: chain 4 residue 87 THR Chi-restraints excluded: chain 4 residue 103 ASP Chi-restraints excluded: chain 4 residue 139 VAL Chi-restraints excluded: chain 5 residue 80 THR Chi-restraints excluded: chain 5 residue 159 SER Chi-restraints excluded: chain A residue 210 THR Chi-restraints excluded: chain A residue 233 VAL Chi-restraints excluded: chain A residue 248 LEU Chi-restraints excluded: chain A residue 272 VAL Chi-restraints excluded: chain A residue 275 GLN Chi-restraints excluded: chain A residue 338 LEU Chi-restraints excluded: chain A residue 339 LEU Chi-restraints excluded: chain A residue 344 LEU Chi-restraints excluded: chain A residue 383 THR Chi-restraints excluded: chain A residue 431 VAL Chi-restraints excluded: chain A residue 455 ASP Chi-restraints excluded: chain A residue 505 MET Chi-restraints excluded: chain A residue 555 ILE Chi-restraints excluded: chain A residue 561 SER Chi-restraints excluded: chain A residue 595 LEU Chi-restraints excluded: chain A residue 638 LEU Chi-restraints excluded: chain A residue 639 THR Chi-restraints excluded: chain A residue 707 GLU Chi-restraints excluded: chain A residue 723 THR Chi-restraints excluded: chain A residue 780 ARG Chi-restraints excluded: chain A residue 800 LEU Chi-restraints excluded: chain A residue 822 ILE Chi-restraints excluded: chain A residue 847 VAL Chi-restraints excluded: chain A residue 886 LEU Chi-restraints excluded: chain A residue 912 THR Chi-restraints excluded: chain A residue 926 GLU Chi-restraints excluded: chain A residue 934 LEU Chi-restraints excluded: chain A residue 945 VAL Chi-restraints excluded: chain A residue 967 GLU Chi-restraints excluded: chain A residue 982 MET Chi-restraints excluded: chain A residue 1181 MET Chi-restraints excluded: chain A residue 1182 VAL Chi-restraints excluded: chain A residue 1197 GLN Chi-restraints excluded: chain A residue 1247 LEU Chi-restraints excluded: chain A residue 1256 VAL Chi-restraints excluded: chain A residue 1264 THR Chi-restraints excluded: chain B residue 183 CYS Chi-restraints excluded: chain B residue 189 VAL Chi-restraints excluded: chain B residue 190 LEU Chi-restraints excluded: chain B residue 324 MET Chi-restraints excluded: chain B residue 344 LEU Chi-restraints excluded: chain B residue 413 THR Chi-restraints excluded: chain B residue 417 SER Chi-restraints excluded: chain B residue 431 VAL Chi-restraints excluded: chain B residue 479 ILE Chi-restraints excluded: chain B residue 527 ASN Chi-restraints excluded: chain B residue 549 LEU Chi-restraints excluded: chain B residue 563 VAL Chi-restraints excluded: chain B residue 581 LEU Chi-restraints excluded: chain B residue 619 SER Chi-restraints excluded: chain B residue 652 LEU Chi-restraints excluded: chain B residue 657 VAL Chi-restraints excluded: chain B residue 687 CYS Chi-restraints excluded: chain B residue 718 GLN Chi-restraints excluded: chain B residue 729 SER Chi-restraints excluded: chain B residue 732 LEU Chi-restraints excluded: chain B residue 750 VAL Chi-restraints excluded: chain B residue 776 VAL Chi-restraints excluded: chain B residue 778 ASN Chi-restraints excluded: chain B residue 800 LEU Chi-restraints excluded: chain B residue 826 LEU Chi-restraints excluded: chain B residue 847 VAL Chi-restraints excluded: chain B residue 886 LEU Chi-restraints excluded: chain B residue 888 SER Chi-restraints excluded: chain B residue 895 LEU Chi-restraints excluded: chain B residue 922 VAL Chi-restraints excluded: chain B residue 928 VAL Chi-restraints excluded: chain B residue 988 LEU Chi-restraints excluded: chain B residue 1079 ARG Chi-restraints excluded: chain B residue 1192 SER Chi-restraints excluded: chain B residue 1239 ASP Chi-restraints excluded: chain B residue 1246 GLN Chi-restraints excluded: chain B residue 1256 VAL Chi-restraints excluded: chain C residue 194 LEU Chi-restraints excluded: chain C residue 252 THR Chi-restraints excluded: chain C residue 272 VAL Chi-restraints excluded: chain C residue 469 LEU Chi-restraints excluded: chain C residue 528 ASN Chi-restraints excluded: chain C residue 687 CYS Chi-restraints excluded: chain C residue 715 ASN Chi-restraints excluded: chain C residue 719 ILE Chi-restraints excluded: chain C residue 758 THR Chi-restraints excluded: chain C residue 789 LEU Chi-restraints excluded: chain C residue 804 LYS Chi-restraints excluded: chain C residue 814 LEU Chi-restraints excluded: chain C residue 822 ILE Chi-restraints excluded: chain C residue 878 ASP Chi-restraints excluded: chain C residue 912 THR Chi-restraints excluded: chain C residue 1030 VAL Chi-restraints excluded: chain C residue 1101 MET Chi-restraints excluded: chain C residue 1192 SER Chi-restraints excluded: chain C residue 1229 VAL Chi-restraints excluded: chain C residue 1243 THR Chi-restraints excluded: chain C residue 1274 VAL Chi-restraints excluded: chain D residue 247 LEU Chi-restraints excluded: chain D residue 276 VAL Chi-restraints excluded: chain D residue 279 ASP Chi-restraints excluded: chain D residue 331 ASN Chi-restraints excluded: chain D residue 366 VAL Chi-restraints excluded: chain D residue 409 THR Chi-restraints excluded: chain D residue 501 VAL Chi-restraints excluded: chain D residue 516 ILE Chi-restraints excluded: chain D residue 520 ILE Chi-restraints excluded: chain D residue 561 SER Chi-restraints excluded: chain D residue 572 SER Chi-restraints excluded: chain D residue 578 LEU Chi-restraints excluded: chain D residue 634 LEU Chi-restraints excluded: chain D residue 646 VAL Chi-restraints excluded: chain D residue 707 GLU Chi-restraints excluded: chain D residue 726 VAL Chi-restraints excluded: chain D residue 732 LEU Chi-restraints excluded: chain D residue 741 LEU Chi-restraints excluded: chain D residue 786 THR Chi-restraints excluded: chain D residue 809 MET Chi-restraints excluded: chain D residue 847 VAL Chi-restraints excluded: chain D residue 877 LEU Chi-restraints excluded: chain D residue 888 SER Chi-restraints excluded: chain D residue 928 VAL Chi-restraints excluded: chain D residue 967 GLU Chi-restraints excluded: chain D residue 981 ASP Chi-restraints excluded: chain D residue 1053 THR Chi-restraints excluded: chain D residue 1055 LEU Chi-restraints excluded: chain D residue 1064 ASP Chi-restraints excluded: chain D residue 1182 VAL Chi-restraints excluded: chain D residue 1190 ILE Chi-restraints excluded: chain D residue 1243 THR Chi-restraints excluded: chain D residue 1255 ASN Chi-restraints excluded: chain D residue 1274 VAL Chi-restraints excluded: chain E residue 244 THR Chi-restraints excluded: chain E residue 279 ASP Chi-restraints excluded: chain E residue 346 VAL Chi-restraints excluded: chain E residue 372 LEU Chi-restraints excluded: chain E residue 376 THR Chi-restraints excluded: chain E residue 383 THR Chi-restraints excluded: chain E residue 455 ASP Chi-restraints excluded: chain E residue 480 GLU Chi-restraints excluded: chain E residue 505 MET Chi-restraints excluded: chain E residue 542 LEU Chi-restraints excluded: chain E residue 543 LEU Chi-restraints excluded: chain E residue 587 ASP Chi-restraints excluded: chain E residue 698 ASP Chi-restraints excluded: chain E residue 719 ILE Chi-restraints excluded: chain E residue 752 THR Chi-restraints excluded: chain E residue 758 THR Chi-restraints excluded: chain E residue 776 VAL Chi-restraints excluded: chain E residue 846 MET Chi-restraints excluded: chain E residue 847 VAL Chi-restraints excluded: chain E residue 849 VAL Chi-restraints excluded: chain E residue 857 ILE Chi-restraints excluded: chain E residue 920 ARG Chi-restraints excluded: chain E residue 945 VAL Chi-restraints excluded: chain E residue 989 SER Chi-restraints excluded: chain E residue 1044 ASP Chi-restraints excluded: chain E residue 1065 LEU Chi-restraints excluded: chain E residue 1105 GLU Chi-restraints excluded: chain E residue 1135 LEU Chi-restraints excluded: chain E residue 1171 THR Chi-restraints excluded: chain E residue 1239 ASP Chi-restraints excluded: chain E residue 1255 ASN Chi-restraints excluded: chain H residue 109 ASP Chi-restraints excluded: chain H residue 138 VAL Chi-restraints excluded: chain H residue 143 ILE Chi-restraints excluded: chain H residue 173 LEU Chi-restraints excluded: chain H residue 217 SER Chi-restraints excluded: chain H residue 231 ASN Chi-restraints excluded: chain H residue 242 VAL Chi-restraints excluded: chain H residue 264 PHE Chi-restraints excluded: chain H residue 316 ARG Chi-restraints excluded: chain H residue 351 VAL Chi-restraints excluded: chain H residue 367 TYR Chi-restraints excluded: chain H residue 377 LEU Chi-restraints excluded: chain H residue 384 LEU Chi-restraints excluded: chain H residue 387 LEU Chi-restraints excluded: chain H residue 453 LEU Chi-restraints excluded: chain H residue 521 HIS Chi-restraints excluded: chain H residue 534 MET Chi-restraints excluded: chain H residue 574 VAL Chi-restraints excluded: chain H residue 578 VAL Chi-restraints excluded: chain H residue 703 VAL Chi-restraints excluded: chain H residue 731 CYS Chi-restraints excluded: chain H residue 796 ASP Chi-restraints excluded: chain H residue 828 LEU Chi-restraints excluded: chain H residue 942 ILE Chi-restraints excluded: chain H residue 982 VAL Chi-restraints excluded: chain H residue 984 LEU Chi-restraints excluded: chain H residue 1001 LEU Chi-restraints excluded: chain I residue 80 SER Chi-restraints excluded: chain I residue 98 LEU Chi-restraints excluded: chain I residue 109 ASP Chi-restraints excluded: chain I residue 125 SER Chi-restraints excluded: chain I residue 126 ASN Chi-restraints excluded: chain I residue 138 VAL Chi-restraints excluded: chain I residue 179 SER Chi-restraints excluded: chain I residue 203 THR Chi-restraints excluded: chain I residue 242 VAL Chi-restraints excluded: chain I residue 250 ASN Chi-restraints excluded: chain I residue 292 VAL Chi-restraints excluded: chain I residue 332 SER Chi-restraints excluded: chain I residue 341 GLU Chi-restraints excluded: chain I residue 351 VAL Chi-restraints excluded: chain I residue 367 TYR Chi-restraints excluded: chain I residue 377 LEU Chi-restraints excluded: chain I residue 381 ILE Chi-restraints excluded: chain I residue 387 LEU Chi-restraints excluded: chain I residue 518 SER Chi-restraints excluded: chain I residue 521 HIS Chi-restraints excluded: chain I residue 578 VAL Chi-restraints excluded: chain I residue 606 THR Chi-restraints excluded: chain I residue 616 ILE Chi-restraints excluded: chain I residue 648 ASN Chi-restraints excluded: chain I residue 706 ILE Chi-restraints excluded: chain I residue 799 ASN Chi-restraints excluded: chain I residue 828 LEU Chi-restraints excluded: chain I residue 982 VAL Chi-restraints excluded: chain I residue 993 LEU Chi-restraints excluded: chain I residue 1006 VAL Chi-restraints excluded: chain J residue 38 VAL Chi-restraints excluded: chain J residue 71 GLN Chi-restraints excluded: chain J residue 93 LEU Chi-restraints excluded: chain J residue 138 VAL Chi-restraints excluded: chain J residue 143 ILE Chi-restraints excluded: chain J residue 173 LEU Chi-restraints excluded: chain J residue 224 TYR Chi-restraints excluded: chain J residue 283 TYR Chi-restraints excluded: chain J residue 290 GLN Chi-restraints excluded: chain J residue 295 ASP Chi-restraints excluded: chain J residue 351 VAL Chi-restraints excluded: chain J residue 367 TYR Chi-restraints excluded: chain J residue 377 LEU Chi-restraints excluded: chain J residue 401 THR Chi-restraints excluded: chain J residue 425 ASP Chi-restraints excluded: chain J residue 453 LEU Chi-restraints excluded: chain J residue 521 HIS Chi-restraints excluded: chain J residue 711 ILE Chi-restraints excluded: chain J residue 741 ILE Chi-restraints excluded: chain J residue 746 SER Chi-restraints excluded: chain J residue 769 LEU Chi-restraints excluded: chain J residue 840 ILE Chi-restraints excluded: chain J residue 982 VAL Chi-restraints excluded: chain J residue 993 LEU Chi-restraints excluded: chain J residue 995 LEU Chi-restraints excluded: chain J residue 1012 MET Chi-restraints excluded: chain K residue 18 ILE Chi-restraints excluded: chain K residue 69 ASP Chi-restraints excluded: chain K residue 98 LEU Chi-restraints excluded: chain K residue 109 ASP Chi-restraints excluded: chain K residue 146 LEU Chi-restraints excluded: chain K residue 250 ASN Chi-restraints excluded: chain K residue 252 THR Chi-restraints excluded: chain K residue 279 LEU Chi-restraints excluded: chain K residue 290 GLN Chi-restraints excluded: chain K residue 342 THR Chi-restraints excluded: chain K residue 377 LEU Chi-restraints excluded: chain K residue 401 THR Chi-restraints excluded: chain K residue 521 HIS Chi-restraints excluded: chain K residue 522 SER Chi-restraints excluded: chain K residue 556 LYS Chi-restraints excluded: chain K residue 559 ILE Chi-restraints excluded: chain K residue 574 VAL Chi-restraints excluded: chain K residue 578 VAL Chi-restraints excluded: chain K residue 606 THR Chi-restraints excluded: chain K residue 691 LEU Chi-restraints excluded: chain K residue 736 ASN Chi-restraints excluded: chain K residue 837 LEU Chi-restraints excluded: chain K residue 840 ILE Chi-restraints excluded: chain K residue 982 VAL Chi-restraints excluded: chain L residue 67 VAL Chi-restraints excluded: chain L residue 105 THR Chi-restraints excluded: chain L residue 109 ASP Chi-restraints excluded: chain L residue 125 SER Chi-restraints excluded: chain L residue 133 LEU Chi-restraints excluded: chain L residue 192 LEU Chi-restraints excluded: chain L residue 217 SER Chi-restraints excluded: chain L residue 222 VAL Chi-restraints excluded: chain L residue 229 ASN Chi-restraints excluded: chain L residue 242 VAL Chi-restraints excluded: chain L residue 260 CYS Chi-restraints excluded: chain L residue 304 LEU Chi-restraints excluded: chain L residue 351 VAL Chi-restraints excluded: chain L residue 387 LEU Chi-restraints excluded: chain L residue 401 THR Chi-restraints excluded: chain L residue 405 VAL Chi-restraints excluded: chain L residue 411 ASP Chi-restraints excluded: chain L residue 453 LEU Chi-restraints excluded: chain L residue 458 ASP Chi-restraints excluded: chain L residue 559 ILE Chi-restraints excluded: chain L residue 574 VAL Chi-restraints excluded: chain L residue 616 ILE Chi-restraints excluded: chain L residue 706 ILE Chi-restraints excluded: chain L residue 799 ASN Chi-restraints excluded: chain L residue 840 ILE Chi-restraints excluded: chain L residue 926 VAL Chi-restraints excluded: chain R residue 25 ASP Chi-restraints excluded: chain R residue 37 PHE Chi-restraints excluded: chain R residue 132 ILE Chi-restraints excluded: chain R residue 151 LEU Chi-restraints excluded: chain R residue 233 LEU Chi-restraints excluded: chain R residue 256 ILE Chi-restraints excluded: chain R residue 264 SER Chi-restraints excluded: chain R residue 270 ILE Chi-restraints excluded: chain R residue 299 TRP Chi-restraints excluded: chain R residue 307 LYS Chi-restraints excluded: chain R residue 318 THR Chi-restraints excluded: chain R residue 328 ASP Chi-restraints excluded: chain R residue 330 LYS Chi-restraints excluded: chain R residue 413 ILE Chi-restraints excluded: chain R residue 425 LEU Chi-restraints excluded: chain R residue 554 ASN Chi-restraints excluded: chain R residue 570 LEU Chi-restraints excluded: chain R residue 579 ASN Chi-restraints excluded: chain R residue 613 SER Chi-restraints excluded: chain R residue 631 SER Chi-restraints excluded: chain R residue 650 HIS Chi-restraints excluded: chain R residue 652 SER Chi-restraints excluded: chain R residue 666 SER Chi-restraints excluded: chain R residue 678 THR Chi-restraints excluded: chain R residue 720 MET Chi-restraints excluded: chain R residue 739 ILE Chi-restraints excluded: chain R residue 741 ASP Chi-restraints excluded: chain R residue 760 ILE Chi-restraints excluded: chain R residue 798 HIS Chi-restraints excluded: chain R residue 863 LEU Chi-restraints excluded: chain R residue 884 ASP Chi-restraints excluded: chain R residue 956 LYS Chi-restraints excluded: chain R residue 1045 SER Chi-restraints excluded: chain R residue 1070 SER Chi-restraints excluded: chain R residue 1077 LEU Chi-restraints excluded: chain R residue 1082 ASP Chi-restraints excluded: chain R residue 1087 ASP Chi-restraints excluded: chain R residue 1131 LEU Chi-restraints excluded: chain R residue 1168 ASN Chi-restraints excluded: chain R residue 1207 LEU Chi-restraints excluded: chain R residue 1209 THR Chi-restraints excluded: chain R residue 1225 LEU Chi-restraints excluded: chain U residue 63 LEU Chi-restraints excluded: chain U residue 64 VAL Chi-restraints excluded: chain U residue 83 LEU Chi-restraints excluded: chain U residue 128 SER Chi-restraints excluded: chain U residue 137 SER Chi-restraints excluded: chain U residue 204 VAL Chi-restraints excluded: chain U residue 212 THR Chi-restraints excluded: chain U residue 217 VAL Chi-restraints excluded: chain U residue 289 HIS Chi-restraints excluded: chain U residue 307 VAL Chi-restraints excluded: chain U residue 319 ILE Chi-restraints excluded: chain U residue 335 ILE Chi-restraints excluded: chain U residue 455 THR Chi-restraints excluded: chain U residue 473 LEU Chi-restraints excluded: chain U residue 474 ASP Chi-restraints excluded: chain U residue 475 ASP Chi-restraints excluded: chain U residue 486 VAL Chi-restraints excluded: chain U residue 534 LEU Chi-restraints excluded: chain U residue 578 MET Chi-restraints excluded: chain U residue 591 LEU Chi-restraints excluded: chain U residue 597 CYS Chi-restraints excluded: chain U residue 610 ASP Chi-restraints excluded: chain U residue 667 VAL Chi-restraints excluded: chain U residue 669 VAL Chi-restraints excluded: chain U residue 681 VAL Chi-restraints excluded: chain U residue 690 ASN Chi-restraints excluded: chain U residue 695 LYS Chi-restraints excluded: chain a residue 196 LEU Chi-restraints excluded: chain a residue 224 ILE Chi-restraints excluded: chain a residue 366 VAL Chi-restraints excluded: chain a residue 413 THR Chi-restraints excluded: chain a residue 431 VAL Chi-restraints excluded: chain a residue 455 ASP Chi-restraints excluded: chain a residue 472 MET Chi-restraints excluded: chain a residue 480 GLU Chi-restraints excluded: chain a residue 543 LEU Chi-restraints excluded: chain a residue 557 SER Chi-restraints excluded: chain a residue 723 THR Chi-restraints excluded: chain a residue 809 MET Chi-restraints excluded: chain a residue 833 VAL Chi-restraints excluded: chain a residue 856 THR Chi-restraints excluded: chain a residue 858 THR Chi-restraints excluded: chain a residue 875 LEU Chi-restraints excluded: chain a residue 905 ILE Chi-restraints excluded: chain a residue 916 SER Chi-restraints excluded: chain a residue 1055 LEU Chi-restraints excluded: chain a residue 1059 LEU Chi-restraints excluded: chain a residue 1119 THR Chi-restraints excluded: chain a residue 1189 ASP Chi-restraints excluded: chain a residue 1199 ILE Chi-restraints excluded: chain a residue 1209 LEU Chi-restraints excluded: chain a residue 1211 CYS Chi-restraints excluded: chain a residue 1249 GLU Chi-restraints excluded: chain a residue 1250 VAL Chi-restraints excluded: chain a residue 1260 TYR Chi-restraints excluded: chain b residue 190 LEU Chi-restraints excluded: chain b residue 224 ILE Chi-restraints excluded: chain b residue 262 LEU Chi-restraints excluded: chain b residue 305 VAL Chi-restraints excluded: chain b residue 366 VAL Chi-restraints excluded: chain b residue 391 LEU Chi-restraints excluded: chain b residue 479 ILE Chi-restraints excluded: chain b residue 491 VAL Chi-restraints excluded: chain b residue 595 LEU Chi-restraints excluded: chain b residue 619 SER Chi-restraints excluded: chain b residue 723 THR Chi-restraints excluded: chain b residue 738 VAL Chi-restraints excluded: chain b residue 752 THR Chi-restraints excluded: chain b residue 754 THR Chi-restraints excluded: chain b residue 755 LEU Chi-restraints excluded: chain b residue 790 VAL Chi-restraints excluded: chain b residue 822 ILE Chi-restraints excluded: chain b residue 886 LEU Chi-restraints excluded: chain b residue 938 ILE Chi-restraints excluded: chain b residue 948 TYR Chi-restraints excluded: chain b residue 987 LEU Chi-restraints excluded: chain b residue 1053 THR Chi-restraints excluded: chain b residue 1070 ASP Chi-restraints excluded: chain b residue 1088 ASN Chi-restraints excluded: chain b residue 1093 MET Chi-restraints excluded: chain b residue 1141 MET Chi-restraints excluded: chain b residue 1158 ASN Chi-restraints excluded: chain b residue 1171 THR Chi-restraints excluded: chain b residue 1182 VAL Chi-restraints excluded: chain c residue 262 LEU Chi-restraints excluded: chain c residue 391 LEU Chi-restraints excluded: chain c residue 439 MET Chi-restraints excluded: chain c residue 480 GLU Chi-restraints excluded: chain c residue 491 VAL Chi-restraints excluded: chain c residue 493 VAL Chi-restraints excluded: chain c residue 540 SER Chi-restraints excluded: chain c residue 543 LEU Chi-restraints excluded: chain c residue 636 LEU Chi-restraints excluded: chain c residue 723 THR Chi-restraints excluded: chain c residue 761 LEU Chi-restraints excluded: chain c residue 858 THR Chi-restraints excluded: chain c residue 862 LEU Chi-restraints excluded: chain c residue 1093 MET Chi-restraints excluded: chain c residue 1118 ASN Chi-restraints excluded: chain c residue 1182 VAL Chi-restraints excluded: chain c residue 1187 ASP Chi-restraints excluded: chain c residue 1212 THR Chi-restraints excluded: chain c residue 1225 LYS Chi-restraints excluded: chain c residue 1252 ASP Chi-restraints excluded: chain c residue 1255 ASN Chi-restraints excluded: chain c residue 1267 ILE Chi-restraints excluded: chain c residue 1268 THR Chi-restraints excluded: chain c residue 1271 VAL Chi-restraints excluded: chain d residue 196 LEU Chi-restraints excluded: chain d residue 238 ASP Chi-restraints excluded: chain d residue 244 THR Chi-restraints excluded: chain d residue 252 THR Chi-restraints excluded: chain d residue 256 VAL Chi-restraints excluded: chain d residue 281 LEU Chi-restraints excluded: chain d residue 294 SER Chi-restraints excluded: chain d residue 308 THR Chi-restraints excluded: chain d residue 341 THR Chi-restraints excluded: chain d residue 361 MET Chi-restraints excluded: chain d residue 393 SER Chi-restraints excluded: chain d residue 439 MET Chi-restraints excluded: chain d residue 461 ILE Chi-restraints excluded: chain d residue 505 MET Chi-restraints excluded: chain d residue 517 SER Chi-restraints excluded: chain d residue 610 ASP Chi-restraints excluded: chain d residue 640 THR Chi-restraints excluded: chain d residue 660 GLU Chi-restraints excluded: chain d residue 732 LEU Chi-restraints excluded: chain d residue 751 THR Chi-restraints excluded: chain d residue 788 SER Chi-restraints excluded: chain d residue 789 LEU Chi-restraints excluded: chain d residue 790 VAL Chi-restraints excluded: chain d residue 802 LEU Chi-restraints excluded: chain d residue 845 THR Chi-restraints excluded: chain d residue 894 ASP Chi-restraints excluded: chain d residue 938 ILE Chi-restraints excluded: chain d residue 984 LEU Chi-restraints excluded: chain d residue 987 LEU Chi-restraints excluded: chain d residue 1065 LEU Chi-restraints excluded: chain d residue 1070 ASP Chi-restraints excluded: chain d residue 1141 MET Chi-restraints excluded: chain d residue 1171 THR Chi-restraints excluded: chain d residue 1182 VAL Chi-restraints excluded: chain d residue 1212 THR Chi-restraints excluded: chain d residue 1247 LEU Chi-restraints excluded: chain d residue 1249 GLU Chi-restraints excluded: chain d residue 1251 VAL Chi-restraints excluded: chain d residue 1268 THR Chi-restraints excluded: chain d residue 1272 MET Chi-restraints excluded: chain e residue 243 LYS Chi-restraints excluded: chain e residue 247 LEU Chi-restraints excluded: chain e residue 256 VAL Chi-restraints excluded: chain e residue 344 LEU Chi-restraints excluded: chain e residue 366 VAL Chi-restraints excluded: chain e residue 373 ASN Chi-restraints excluded: chain e residue 390 ASN Chi-restraints excluded: chain e residue 562 THR Chi-restraints excluded: chain e residue 564 SER Chi-restraints excluded: chain e residue 570 THR Chi-restraints excluded: chain e residue 581 LEU Chi-restraints excluded: chain e residue 589 SER Chi-restraints excluded: chain e residue 604 VAL Chi-restraints excluded: chain e residue 628 ASP Chi-restraints excluded: chain e residue 632 LEU Chi-restraints excluded: chain e residue 680 THR Chi-restraints excluded: chain e residue 751 THR Chi-restraints excluded: chain e residue 806 MET Chi-restraints excluded: chain e residue 905 ILE Chi-restraints excluded: chain e residue 982 MET Chi-restraints excluded: chain e residue 994 MET Chi-restraints excluded: chain e residue 1034 GLU Chi-restraints excluded: chain e residue 1141 MET Chi-restraints excluded: chain e residue 1147 MET Chi-restraints excluded: chain e residue 1164 SER Chi-restraints excluded: chain e residue 1182 VAL Chi-restraints excluded: chain e residue 1216 SER Chi-restraints excluded: chain e residue 1239 ASP Chi-restraints excluded: chain e residue 1243 THR Chi-restraints excluded: chain e residue 1250 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1811 random chunks: chunk 1620 optimal weight: 6.9990 chunk 1068 optimal weight: 8.9990 chunk 1720 optimal weight: 8.9990 chunk 1049 optimal weight: 2.9990 chunk 815 optimal weight: 9.9990 chunk 1195 optimal weight: 3.9990 chunk 1804 optimal weight: 0.2980 chunk 1660 optimal weight: 2.9990 chunk 1436 optimal weight: 0.9980 chunk 149 optimal weight: 8.9990 chunk 1109 optimal weight: 0.9980 overall best weight: 1.6584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 3 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 63 GLN ** A 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 746 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 868 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 369 ASN ** B 441 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 502 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 778 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 230 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 625 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 710 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 759 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 812 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 331 ASN ** D 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 537 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 654 ASN ** D 671 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 749 ASN ** D1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1213 ASN ** D1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 441 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 550 GLN ** E 654 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 284 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 617 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 713 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 812 ASN ** J 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 366 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 549 GLN ** J 617 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 535 GLN ** L 549 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 241 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 542 HIS R 550 ASN ** U 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 342 GLN a 438 GLN ** a 527 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a1118 ASN ** b 234 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 774 ASN b 917 ASN b1158 ASN ** b1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 278 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 369 ASN ** c 415 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 812 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 704 GLN d 774 ASN ** d1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 654 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 774 ASN Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8539 moved from start: 0.4294 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.120 147121 Z= 0.185 Angle : 0.675 14.871 201004 Z= 0.326 Chirality : 0.045 0.318 22779 Planarity : 0.004 0.096 26002 Dihedral : 4.756 39.425 19920 Min Nonbonded Distance : 2.072 Molprobity Statistics. All-atom Clashscore : 11.69 Ramachandran Plot: Outliers : 0.06 % Allowed : 5.96 % Favored : 93.99 % Rotamer: Outliers : 3.25 % Allowed : 20.61 % Favored : 76.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.08 % Cis-general : 0.00 % Twisted Proline : 0.16 % Twisted General : 0.04 % 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: -0.79 (0.06), residues: 18110 helix: 1.08 (0.07), residues: 6017 sheet: -1.06 (0.11), residues: 1934 loop : -1.46 (0.06), residues: 10159 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.044 0.001 TRP R 890 HIS 0.023 0.001 HIS 5 95 PHE 0.039 0.001 PHE R 619 TYR 0.030 0.001 TYR D 781 ARG 0.018 0.000 ARG E 780 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36220 Ramachandran restraints generated. 18110 Oldfield, 0 Emsley, 18110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36220 Ramachandran restraints generated. 18110 Oldfield, 0 Emsley, 18110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3345 residues out of total 15916 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 518 poor density : 2827 time to evaluate : 12.355 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 164 LYS cc_start: 0.9071 (mtpp) cc_final: 0.8780 (mtpp) REVERT: 2 109 GLN cc_start: 0.8935 (tp40) cc_final: 0.8469 (tp40) REVERT: 2 135 ARG cc_start: 0.9046 (mtm-85) cc_final: 0.8807 (mtm-85) REVERT: 3 77 ASP cc_start: 0.7301 (t0) cc_final: 0.6994 (t0) REVERT: 3 97 GLU cc_start: 0.8899 (tp30) cc_final: 0.8616 (tp30) REVERT: 3 147 GLN cc_start: 0.8685 (tm-30) cc_final: 0.8153 (tm-30) REVERT: 4 67 GLU cc_start: 0.8118 (mm-30) cc_final: 0.7720 (mm-30) REVERT: 4 77 ASP cc_start: 0.8378 (p0) cc_final: 0.7956 (p0) REVERT: 4 107 LYS cc_start: 0.9148 (tppt) cc_final: 0.8781 (ptmt) REVERT: 5 44 GLU cc_start: 0.4484 (mm-30) cc_final: 0.4279 (mm-30) REVERT: 5 68 SER cc_start: 0.8938 (m) cc_final: 0.8732 (p) REVERT: 5 117 LYS cc_start: 0.9454 (ttpp) cc_final: 0.9081 (ttmm) REVERT: 5 138 ASN cc_start: 0.9191 (t0) cc_final: 0.8759 (t0) REVERT: A 244 THR cc_start: 0.9063 (m) cc_final: 0.8721 (p) REVERT: A 528 ASN cc_start: 0.7912 (t0) cc_final: 0.7537 (t0) REVERT: A 605 THR cc_start: 0.9033 (m) cc_final: 0.8675 (p) REVERT: A 628 ASP cc_start: 0.8020 (t0) cc_final: 0.7651 (t0) REVERT: A 660 GLU cc_start: 0.6667 (tp30) cc_final: 0.5630 (mm-30) REVERT: A 720 ARG cc_start: 0.8182 (ptp-170) cc_final: 0.7898 (ptp90) REVERT: A 906 TYR cc_start: 0.8995 (t80) cc_final: 0.8723 (t80) REVERT: A 956 ARG cc_start: 0.8266 (mmm-85) cc_final: 0.7988 (mmm-85) REVERT: A 1233 ASN cc_start: 0.8023 (t0) cc_final: 0.7784 (t0) REVERT: A 1237 ASN cc_start: 0.8687 (t0) cc_final: 0.8149 (t0) REVERT: A 1247 LEU cc_start: 0.8965 (OUTLIER) cc_final: 0.8747 (tm) REVERT: B 190 LEU cc_start: 0.7854 (OUTLIER) cc_final: 0.7582 (mm) REVERT: B 364 GLU cc_start: 0.7415 (mt-10) cc_final: 0.7180 (mt-10) REVERT: B 729 SER cc_start: 0.8002 (OUTLIER) cc_final: 0.7788 (t) REVERT: B 778 ASN cc_start: 0.8641 (OUTLIER) cc_final: 0.8416 (t0) REVERT: B 800 LEU cc_start: 0.9554 (OUTLIER) cc_final: 0.9273 (mp) REVERT: B 855 ASP cc_start: 0.7757 (p0) cc_final: 0.7403 (p0) REVERT: B 978 ASP cc_start: 0.8441 (t0) cc_final: 0.8171 (t0) REVERT: B 1173 THR cc_start: 0.8771 (p) cc_final: 0.8568 (t) REVERT: C 182 GLN cc_start: 0.8109 (pt0) cc_final: 0.7414 (tt0) REVERT: C 925 CYS cc_start: 0.8316 (t) cc_final: 0.8041 (t) REVERT: C 948 TYR cc_start: 0.8184 (m-80) cc_final: 0.7858 (m-80) REVERT: C 1014 GLU cc_start: 0.5526 (mm-30) cc_final: 0.3702 (mm-30) REVERT: C 1101 MET cc_start: 0.6278 (OUTLIER) cc_final: 0.5809 (pmm) REVERT: C 1121 TYR cc_start: 0.8943 (t80) cc_final: 0.8721 (t80) REVERT: C 1152 ASP cc_start: 0.8568 (t0) cc_final: 0.8310 (t0) REVERT: C 1237 ASN cc_start: 0.8480 (OUTLIER) cc_final: 0.8215 (t0) REVERT: D 411 MET cc_start: 0.8611 (tmt) cc_final: 0.7887 (tmt) REVERT: D 554 THR cc_start: 0.9079 (p) cc_final: 0.8460 (t) REVERT: D 558 ASN cc_start: 0.8623 (m110) cc_final: 0.8221 (m110) REVERT: D 720 ARG cc_start: 0.7630 (mtm180) cc_final: 0.6714 (mtm180) REVERT: D 760 GLU cc_start: 0.7739 (pm20) cc_final: 0.7445 (pt0) REVERT: D 908 MET cc_start: 0.7575 (tmm) cc_final: 0.7238 (ttp) REVERT: D 943 TYR cc_start: 0.8607 (m-80) cc_final: 0.8021 (m-80) REVERT: D 1101 MET cc_start: 0.8068 (mmm) cc_final: 0.7041 (pmm) REVERT: D 1112 LEU cc_start: 0.8636 (tp) cc_final: 0.8406 (tp) REVERT: E 219 HIS cc_start: 0.7446 (m-70) cc_final: 0.7115 (m-70) REVERT: E 222 GLU cc_start: 0.8973 (tp30) cc_final: 0.8651 (tp30) REVERT: E 502 ASN cc_start: 0.8525 (t0) cc_final: 0.8048 (t0) REVERT: E 544 GLN cc_start: 0.9034 (tm-30) cc_final: 0.8516 (tm-30) REVERT: E 558 ASN cc_start: 0.8848 (m-40) cc_final: 0.8581 (m110) REVERT: E 592 ARG cc_start: 0.8236 (mtt90) cc_final: 0.7924 (mtt-85) REVERT: E 909 TYR cc_start: 0.7687 (m-80) cc_final: 0.6952 (m-80) REVERT: E 920 ARG cc_start: 0.8880 (OUTLIER) cc_final: 0.8579 (tpt90) REVERT: E 978 ASP cc_start: 0.7755 (t0) cc_final: 0.7499 (t0) REVERT: E 981 ASP cc_start: 0.8553 (p0) cc_final: 0.8233 (p0) REVERT: E 1014 GLU cc_start: 0.5454 (mm-30) cc_final: 0.3622 (mm-30) REVERT: H 142 MET cc_start: 0.8424 (mtp) cc_final: 0.8157 (mtp) REVERT: H 173 LEU cc_start: 0.9118 (OUTLIER) cc_final: 0.8887 (tt) REVERT: H 175 MET cc_start: 0.8840 (tpp) cc_final: 0.8447 (mmm) REVERT: H 241 MET cc_start: 0.9060 (ppp) cc_final: 0.8479 (ppp) REVERT: H 262 GLU cc_start: 0.9015 (tp30) cc_final: 0.8788 (tp30) REVERT: H 420 LEU cc_start: 0.9209 (mt) cc_final: 0.8993 (tp) REVERT: H 453 LEU cc_start: 0.7967 (OUTLIER) cc_final: 0.7678 (mm) REVERT: H 828 LEU cc_start: 0.8819 (OUTLIER) cc_final: 0.8334 (tm) REVERT: H 889 MET cc_start: 0.8796 (mmm) cc_final: 0.8531 (mmm) REVERT: I 8 ARG cc_start: 0.8013 (tmm-80) cc_final: 0.7764 (tmm-80) REVERT: I 83 GLU cc_start: 0.8054 (pp20) cc_final: 0.7706 (pp20) REVERT: I 162 GLU cc_start: 0.8299 (tp30) cc_final: 0.7749 (tp30) REVERT: I 240 GLN cc_start: 0.7721 (pp30) cc_final: 0.7267 (pp30) REVERT: I 250 ASN cc_start: 0.8648 (OUTLIER) cc_final: 0.8090 (p0) REVERT: I 464 ASP cc_start: 0.8617 (p0) cc_final: 0.8134 (p0) REVERT: I 707 GLU cc_start: 0.8033 (pp20) cc_final: 0.7617 (pp20) REVERT: I 828 LEU cc_start: 0.8373 (OUTLIER) cc_final: 0.7751 (tm) REVERT: J 142 MET cc_start: 0.8224 (mmm) cc_final: 0.7852 (tpt) REVERT: J 174 GLN cc_start: 0.8694 (tt0) cc_final: 0.7965 (tt0) REVERT: J 175 MET cc_start: 0.8086 (mmm) cc_final: 0.7848 (mmm) REVERT: J 191 ASP cc_start: 0.8436 (p0) cc_final: 0.8085 (p0) REVERT: J 200 TYR cc_start: 0.8834 (m-80) cc_final: 0.8475 (m-80) REVERT: J 221 LEU cc_start: 0.9132 (mt) cc_final: 0.8909 (mt) REVERT: J 283 TYR cc_start: 0.8701 (OUTLIER) cc_final: 0.6151 (m-80) REVERT: J 290 GLN cc_start: 0.5048 (OUTLIER) cc_final: 0.3177 (mt0) REVERT: J 401 THR cc_start: 0.9385 (OUTLIER) cc_final: 0.8981 (p) REVERT: J 525 ASP cc_start: 0.7305 (p0) cc_final: 0.7081 (p0) REVERT: J 526 GLN cc_start: 0.8092 (mt0) cc_final: 0.7443 (mt0) REVERT: J 706 ILE cc_start: 0.9246 (pt) cc_final: 0.8904 (pt) REVERT: J 769 LEU cc_start: 0.9031 (OUTLIER) cc_final: 0.8607 (pp) REVERT: J 835 LYS cc_start: 0.8425 (pttm) cc_final: 0.8123 (mtmm) REVERT: J 934 ARG cc_start: 0.8614 (mmm160) cc_final: 0.8342 (tpp80) REVERT: J 963 MET cc_start: 0.7819 (mmm) cc_final: 0.7323 (mmm) REVERT: K 250 ASN cc_start: 0.8431 (OUTLIER) cc_final: 0.7854 (p0) REVERT: K 290 GLN cc_start: 0.4927 (OUTLIER) cc_final: 0.3658 (mt0) REVERT: K 707 GLU cc_start: 0.7872 (pp20) cc_final: 0.7536 (pm20) REVERT: K 736 ASN cc_start: 0.7946 (OUTLIER) cc_final: 0.7713 (t0) REVERT: K 806 CYS cc_start: 0.8752 (m) cc_final: 0.8219 (m) REVERT: K 840 ILE cc_start: 0.9299 (OUTLIER) cc_final: 0.9085 (pp) REVERT: K 963 MET cc_start: 0.7435 (mmt) cc_final: 0.7233 (mmp) REVERT: K 992 LYS cc_start: 0.9368 (ttpt) cc_final: 0.9069 (ttmm) REVERT: L 131 ASP cc_start: 0.8526 (t70) cc_final: 0.7989 (t70) REVERT: L 408 ASP cc_start: 0.8538 (m-30) cc_final: 0.8225 (t0) REVERT: L 453 LEU cc_start: 0.8619 (OUTLIER) cc_final: 0.8046 (mm) REVERT: L 464 ASP cc_start: 0.8662 (p0) cc_final: 0.8367 (p0) REVERT: L 559 ILE cc_start: 0.9281 (OUTLIER) cc_final: 0.9012 (tt) REVERT: L 810 MET cc_start: 0.8198 (mmm) cc_final: 0.7668 (mmm) REVERT: L 963 MET cc_start: 0.6345 (mmm) cc_final: 0.5742 (mmm) REVERT: R 153 LYS cc_start: 0.9067 (ttmm) cc_final: 0.8836 (tttm) REVERT: R 230 LEU cc_start: 0.9619 (mt) cc_final: 0.9384 (mt) REVERT: R 232 ASP cc_start: 0.8151 (t0) cc_final: 0.7697 (t0) REVERT: R 251 ARG cc_start: 0.8829 (ttm110) cc_final: 0.8472 (mtm-85) REVERT: R 309 MET cc_start: 0.7878 (ttt) cc_final: 0.7221 (ttt) REVERT: R 515 MET cc_start: 0.7891 (ptp) cc_final: 0.7574 (mtm) REVERT: R 732 GLN cc_start: 0.8133 (tp40) cc_final: 0.7742 (tp40) REVERT: R 786 PHE cc_start: 0.8371 (m-10) cc_final: 0.7978 (m-10) REVERT: R 804 GLU cc_start: 0.8052 (tp30) cc_final: 0.7815 (tp30) REVERT: R 851 ARG cc_start: 0.8099 (ttp80) cc_final: 0.6750 (ttp80) REVERT: R 863 LEU cc_start: 0.8459 (OUTLIER) cc_final: 0.8100 (tm) REVERT: R 923 LYS cc_start: 0.8730 (pttm) cc_final: 0.8243 (tptt) REVERT: R 1035 ASP cc_start: 0.8563 (t0) cc_final: 0.7095 (t0) REVERT: R 1039 MET cc_start: 0.8444 (mtm) cc_final: 0.7873 (mtm) REVERT: R 1132 ARG cc_start: 0.8059 (ttt-90) cc_final: 0.7806 (ttt-90) REVERT: U 65 TYR cc_start: 0.8308 (m-80) cc_final: 0.7732 (m-80) REVERT: U 85 GLU cc_start: 0.8557 (mm-30) cc_final: 0.8209 (mm-30) REVERT: U 142 MET cc_start: 0.8885 (tpt) cc_final: 0.8489 (tpp) REVERT: U 252 GLN cc_start: 0.7713 (tm-30) cc_final: 0.6993 (tm-30) REVERT: U 306 ASP cc_start: 0.7898 (t0) cc_final: 0.7695 (t0) REVERT: U 350 TRP cc_start: 0.9124 (p-90) cc_final: 0.8764 (p-90) REVERT: U 399 MET cc_start: 0.9122 (tpp) cc_final: 0.8817 (tpp) REVERT: U 474 ASP cc_start: 0.8720 (OUTLIER) cc_final: 0.7847 (m-30) REVERT: U 532 SER cc_start: 0.9331 (m) cc_final: 0.8834 (p) REVERT: U 536 ASN cc_start: 0.8027 (m110) cc_final: 0.7764 (m110) REVERT: U 559 ARG cc_start: 0.7621 (tpp-160) cc_final: 0.7327 (tpp-160) REVERT: U 628 MET cc_start: 0.6322 (mmp) cc_final: 0.5288 (mtp) REVERT: U 710 GLU cc_start: 0.7356 (tm-30) cc_final: 0.7119 (tm-30) REVERT: a 242 ARG cc_start: 0.7468 (ptm-80) cc_final: 0.7064 (ptm-80) REVERT: a 438 GLN cc_start: 0.4956 (mt0) cc_final: 0.4717 (mt0) REVERT: a 994 MET cc_start: 0.8368 (ptp) cc_final: 0.8045 (ptm) REVERT: a 1000 GLN cc_start: 0.8329 (pm20) cc_final: 0.7847 (pt0) REVERT: a 1093 MET cc_start: 0.9019 (mmm) cc_final: 0.8790 (mmm) REVERT: a 1168 GLU cc_start: 0.7994 (mm-30) cc_final: 0.7699 (mm-30) REVERT: b 262 LEU cc_start: 0.8858 (OUTLIER) cc_final: 0.8474 (pp) REVERT: b 455 ASP cc_start: 0.7836 (p0) cc_final: 0.7493 (p0) REVERT: b 480 GLU cc_start: 0.7393 (pt0) cc_final: 0.7079 (pt0) REVERT: b 485 GLU cc_start: 0.7779 (tt0) cc_final: 0.7445 (tt0) REVERT: b 723 THR cc_start: 0.8359 (OUTLIER) cc_final: 0.7414 (t) REVERT: b 878 ASP cc_start: 0.7624 (t0) cc_final: 0.7270 (t0) REVERT: b 1093 MET cc_start: 0.8298 (OUTLIER) cc_final: 0.7771 (mtp) REVERT: b 1101 MET cc_start: 0.9037 (mmt) cc_final: 0.8710 (mmt) REVERT: b 1230 GLU cc_start: 0.8552 (pp20) cc_final: 0.8246 (pp20) REVERT: b 1267 ILE cc_start: 0.9263 (mm) cc_final: 0.8978 (mt) REVERT: c 255 LEU cc_start: 0.9451 (mm) cc_final: 0.9200 (mt) REVERT: c 386 THR cc_start: 0.8901 (m) cc_final: 0.8453 (p) REVERT: c 391 LEU cc_start: 0.8310 (OUTLIER) cc_final: 0.7831 (mt) REVERT: c 403 TYR cc_start: 0.8899 (m-10) cc_final: 0.8437 (m-10) REVERT: c 444 MET cc_start: 0.7354 (OUTLIER) cc_final: 0.6756 (tmm) REVERT: c 485 GLU cc_start: 0.8244 (tt0) cc_final: 0.7963 (tt0) REVERT: c 615 LYS cc_start: 0.8889 (tptm) cc_final: 0.8687 (tptm) REVERT: c 903 ASP cc_start: 0.8342 (t0) cc_final: 0.8002 (t0) REVERT: c 1101 MET cc_start: 0.8941 (mmm) cc_final: 0.8680 (mmt) REVERT: c 1105 GLU cc_start: 0.7141 (mm-30) cc_final: 0.6709 (tp30) REVERT: c 1117 MET cc_start: 0.8106 (tpp) cc_final: 0.7498 (ttm) REVERT: c 1118 ASN cc_start: 0.8330 (OUTLIER) cc_final: 0.7654 (p0) REVERT: c 1181 MET cc_start: 0.8245 (ttp) cc_final: 0.8012 (ttp) REVERT: c 1206 ASP cc_start: 0.7861 (p0) cc_final: 0.7561 (p0) REVERT: d 182 GLN cc_start: 0.7325 (pp30) cc_final: 0.6885 (pp30) REVERT: d 403 TYR cc_start: 0.8657 (m-80) cc_final: 0.8306 (m-80) REVERT: d 537 GLN cc_start: 0.8339 (tp40) cc_final: 0.8097 (tp40) REVERT: d 802 LEU cc_start: 0.9032 (OUTLIER) cc_final: 0.8687 (pp) REVERT: d 894 ASP cc_start: 0.8368 (p0) cc_final: 0.8024 (p0) REVERT: d 1124 GLN cc_start: 0.8504 (tp40) cc_final: 0.8150 (tm-30) REVERT: d 1203 GLU cc_start: 0.3625 (mm-30) cc_final: 0.1087 (tp30) REVERT: e 195 ASP cc_start: 0.8788 (t70) cc_final: 0.8493 (t70) REVERT: e 332 ILE cc_start: 0.9362 (tp) cc_final: 0.9116 (tt) REVERT: e 370 LEU cc_start: 0.8757 (mt) cc_final: 0.8529 (mt) REVERT: e 444 MET cc_start: 0.8292 (ptp) cc_final: 0.7510 (mmt) REVERT: e 560 MET cc_start: 0.8253 (mmp) cc_final: 0.7960 (mmm) REVERT: e 825 MET cc_start: 0.8446 (mpp) cc_final: 0.8060 (mpp) REVERT: e 841 ASP cc_start: 0.7747 (t70) cc_final: 0.7489 (t0) REVERT: e 875 LEU cc_start: 0.9139 (tp) cc_final: 0.8914 (tp) REVERT: e 1169 GLU cc_start: 0.7868 (tp30) cc_final: 0.7584 (tp30) REVERT: e 1203 GLU cc_start: 0.3204 (mm-30) cc_final: 0.2188 (tp30) outliers start: 518 outliers final: 425 residues processed: 3144 average time/residue: 1.1861 time to fit residues: 6697.2983 Evaluate side-chains 3185 residues out of total 15916 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 457 poor density : 2728 time to evaluate : 14.865 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 121 THR Chi-restraints excluded: chain 1 residue 132 GLU Chi-restraints excluded: chain 1 residue 163 SER Chi-restraints excluded: chain 2 residue 159 SER Chi-restraints excluded: chain 3 residue 47 THR Chi-restraints excluded: chain 3 residue 49 ASN Chi-restraints excluded: chain 3 residue 80 THR Chi-restraints excluded: chain 3 residue 87 THR Chi-restraints excluded: chain 3 residue 121 THR Chi-restraints excluded: chain 3 residue 136 SER Chi-restraints excluded: chain 3 residue 164 LYS Chi-restraints excluded: chain 4 residue 87 THR Chi-restraints excluded: chain 4 residue 103 ASP Chi-restraints excluded: chain 4 residue 139 VAL Chi-restraints excluded: chain 5 residue 54 LYS Chi-restraints excluded: chain 5 residue 80 THR Chi-restraints excluded: chain 5 residue 108 LYS Chi-restraints excluded: chain 5 residue 151 SER Chi-restraints excluded: chain 5 residue 159 SER Chi-restraints excluded: chain A residue 210 THR Chi-restraints excluded: chain A residue 248 LEU Chi-restraints excluded: chain A residue 272 VAL Chi-restraints excluded: chain A residue 275 GLN Chi-restraints excluded: chain A residue 338 LEU Chi-restraints excluded: chain A residue 339 LEU Chi-restraints excluded: chain A residue 344 LEU Chi-restraints excluded: chain A residue 383 THR Chi-restraints excluded: chain A residue 431 VAL Chi-restraints excluded: chain A residue 455 ASP Chi-restraints excluded: chain A residue 505 MET Chi-restraints excluded: chain A residue 595 LEU Chi-restraints excluded: chain A residue 638 LEU Chi-restraints excluded: chain A residue 639 THR Chi-restraints excluded: chain A residue 723 THR Chi-restraints excluded: chain A residue 780 ARG Chi-restraints excluded: chain A residue 800 LEU Chi-restraints excluded: chain A residue 847 VAL Chi-restraints excluded: chain A residue 886 LEU Chi-restraints excluded: chain A residue 912 THR Chi-restraints excluded: chain A residue 926 GLU Chi-restraints excluded: chain A residue 945 VAL Chi-restraints excluded: chain A residue 967 GLU Chi-restraints excluded: chain A residue 982 MET Chi-restraints excluded: chain A residue 1181 MET Chi-restraints excluded: chain A residue 1182 VAL Chi-restraints excluded: chain A residue 1197 GLN Chi-restraints excluded: chain A residue 1216 SER Chi-restraints excluded: chain A residue 1247 LEU Chi-restraints excluded: chain A residue 1256 VAL Chi-restraints excluded: chain A residue 1264 THR Chi-restraints excluded: chain B residue 183 CYS Chi-restraints excluded: chain B residue 189 VAL Chi-restraints excluded: chain B residue 190 LEU Chi-restraints excluded: chain B residue 324 MET Chi-restraints excluded: chain B residue 344 LEU Chi-restraints excluded: chain B residue 413 THR Chi-restraints excluded: chain B residue 417 SER Chi-restraints excluded: chain B residue 431 VAL Chi-restraints excluded: chain B residue 527 ASN Chi-restraints excluded: chain B residue 549 LEU Chi-restraints excluded: chain B residue 563 VAL Chi-restraints excluded: chain B residue 581 LEU Chi-restraints excluded: chain B residue 687 CYS Chi-restraints excluded: chain B residue 691 ILE Chi-restraints excluded: chain B residue 718 GLN Chi-restraints excluded: chain B residue 729 SER Chi-restraints excluded: chain B residue 732 LEU Chi-restraints excluded: chain B residue 776 VAL Chi-restraints excluded: chain B residue 778 ASN Chi-restraints excluded: chain B residue 800 LEU Chi-restraints excluded: chain B residue 826 LEU Chi-restraints excluded: chain B residue 847 VAL Chi-restraints excluded: chain B residue 888 SER Chi-restraints excluded: chain B residue 895 LEU Chi-restraints excluded: chain B residue 928 VAL Chi-restraints excluded: chain B residue 988 LEU Chi-restraints excluded: chain B residue 1079 ARG Chi-restraints excluded: chain B residue 1192 SER Chi-restraints excluded: chain B residue 1239 ASP Chi-restraints excluded: chain B residue 1246 GLN Chi-restraints excluded: chain B residue 1256 VAL Chi-restraints excluded: chain C residue 194 LEU Chi-restraints excluded: chain C residue 252 THR Chi-restraints excluded: chain C residue 272 VAL Chi-restraints excluded: chain C residue 469 LEU Chi-restraints excluded: chain C residue 528 ASN Chi-restraints excluded: chain C residue 687 CYS Chi-restraints excluded: chain C residue 719 ILE Chi-restraints excluded: chain C residue 758 THR Chi-restraints excluded: chain C residue 804 LYS Chi-restraints excluded: chain C residue 822 ILE Chi-restraints excluded: chain C residue 878 ASP Chi-restraints excluded: chain C residue 912 THR Chi-restraints excluded: chain C residue 914 VAL Chi-restraints excluded: chain C residue 1101 MET Chi-restraints excluded: chain C residue 1192 SER Chi-restraints excluded: chain C residue 1229 VAL Chi-restraints excluded: chain C residue 1237 ASN Chi-restraints excluded: chain C residue 1243 THR Chi-restraints excluded: chain C residue 1274 VAL Chi-restraints excluded: chain D residue 276 VAL Chi-restraints excluded: chain D residue 279 ASP Chi-restraints excluded: chain D residue 331 ASN Chi-restraints excluded: chain D residue 366 VAL Chi-restraints excluded: chain D residue 409 THR Chi-restraints excluded: chain D residue 501 VAL Chi-restraints excluded: chain D residue 520 ILE Chi-restraints excluded: chain D residue 561 SER Chi-restraints excluded: chain D residue 572 SER Chi-restraints excluded: chain D residue 578 LEU Chi-restraints excluded: chain D residue 616 ASP Chi-restraints excluded: chain D residue 726 VAL Chi-restraints excluded: chain D residue 732 LEU Chi-restraints excluded: chain D residue 741 LEU Chi-restraints excluded: chain D residue 786 THR Chi-restraints excluded: chain D residue 809 MET Chi-restraints excluded: chain D residue 847 VAL Chi-restraints excluded: chain D residue 877 LEU Chi-restraints excluded: chain D residue 888 SER Chi-restraints excluded: chain D residue 928 VAL Chi-restraints excluded: chain D residue 967 GLU Chi-restraints excluded: chain D residue 981 ASP Chi-restraints excluded: chain D residue 1055 LEU Chi-restraints excluded: chain D residue 1064 ASP Chi-restraints excluded: chain D residue 1182 VAL Chi-restraints excluded: chain D residue 1189 ASP Chi-restraints excluded: chain D residue 1190 ILE Chi-restraints excluded: chain D residue 1243 THR Chi-restraints excluded: chain D residue 1255 ASN Chi-restraints excluded: chain D residue 1274 VAL Chi-restraints excluded: chain E residue 244 THR Chi-restraints excluded: chain E residue 279 ASP Chi-restraints excluded: chain E residue 346 VAL Chi-restraints excluded: chain E residue 372 LEU Chi-restraints excluded: chain E residue 480 GLU Chi-restraints excluded: chain E residue 505 MET Chi-restraints excluded: chain E residue 543 LEU Chi-restraints excluded: chain E residue 587 ASP Chi-restraints excluded: chain E residue 719 ILE Chi-restraints excluded: chain E residue 752 THR Chi-restraints excluded: chain E residue 758 THR Chi-restraints excluded: chain E residue 847 VAL Chi-restraints excluded: chain E residue 857 ILE Chi-restraints excluded: chain E residue 920 ARG Chi-restraints excluded: chain E residue 945 VAL Chi-restraints excluded: chain E residue 1044 ASP Chi-restraints excluded: chain E residue 1065 LEU Chi-restraints excluded: chain E residue 1105 GLU Chi-restraints excluded: chain E residue 1135 LEU Chi-restraints excluded: chain E residue 1171 THR Chi-restraints excluded: chain E residue 1239 ASP Chi-restraints excluded: chain E residue 1255 ASN Chi-restraints excluded: chain H residue 138 VAL Chi-restraints excluded: chain H residue 143 ILE Chi-restraints excluded: chain H residue 173 LEU Chi-restraints excluded: chain H residue 217 SER Chi-restraints excluded: chain H residue 242 VAL Chi-restraints excluded: chain H residue 264 PHE Chi-restraints excluded: chain H residue 316 ARG Chi-restraints excluded: chain H residue 351 VAL Chi-restraints excluded: chain H residue 377 LEU Chi-restraints excluded: chain H residue 384 LEU Chi-restraints excluded: chain H residue 387 LEU Chi-restraints excluded: chain H residue 453 LEU Chi-restraints excluded: chain H residue 559 ILE Chi-restraints excluded: chain H residue 574 VAL Chi-restraints excluded: chain H residue 578 VAL Chi-restraints excluded: chain H residue 703 VAL Chi-restraints excluded: chain H residue 731 CYS Chi-restraints excluded: chain H residue 796 ASP Chi-restraints excluded: chain H residue 828 LEU Chi-restraints excluded: chain H residue 942 ILE Chi-restraints excluded: chain H residue 982 VAL Chi-restraints excluded: chain H residue 984 LEU Chi-restraints excluded: chain H residue 1001 LEU Chi-restraints excluded: chain I residue 80 SER Chi-restraints excluded: chain I residue 98 LEU Chi-restraints excluded: chain I residue 103 ILE Chi-restraints excluded: chain I residue 109 ASP Chi-restraints excluded: chain I residue 126 ASN Chi-restraints excluded: chain I residue 138 VAL Chi-restraints excluded: chain I residue 179 SER Chi-restraints excluded: chain I residue 203 THR Chi-restraints excluded: chain I residue 242 VAL Chi-restraints excluded: chain I residue 250 ASN Chi-restraints excluded: chain I residue 292 VAL Chi-restraints excluded: chain I residue 341 GLU Chi-restraints excluded: chain I residue 351 VAL Chi-restraints excluded: chain I residue 367 TYR Chi-restraints excluded: chain I residue 381 ILE Chi-restraints excluded: chain I residue 387 LEU Chi-restraints excluded: chain I residue 518 SER Chi-restraints excluded: chain I residue 521 HIS Chi-restraints excluded: chain I residue 578 VAL Chi-restraints excluded: chain I residue 606 THR Chi-restraints excluded: chain I residue 616 ILE Chi-restraints excluded: chain I residue 648 ASN Chi-restraints excluded: chain I residue 706 ILE Chi-restraints excluded: chain I residue 799 ASN Chi-restraints excluded: chain I residue 828 LEU Chi-restraints excluded: chain I residue 982 VAL Chi-restraints excluded: chain I residue 993 LEU Chi-restraints excluded: chain I residue 1001 LEU Chi-restraints excluded: chain I residue 1006 VAL Chi-restraints excluded: chain J residue 93 LEU Chi-restraints excluded: chain J residue 143 ILE Chi-restraints excluded: chain J residue 224 TYR Chi-restraints excluded: chain J residue 283 TYR Chi-restraints excluded: chain J residue 290 GLN Chi-restraints excluded: chain J residue 295 ASP Chi-restraints excluded: chain J residue 351 VAL Chi-restraints excluded: chain J residue 367 TYR Chi-restraints excluded: chain J residue 377 LEU Chi-restraints excluded: chain J residue 401 THR Chi-restraints excluded: chain J residue 425 ASP Chi-restraints excluded: chain J residue 453 LEU Chi-restraints excluded: chain J residue 521 HIS Chi-restraints excluded: chain J residue 711 ILE Chi-restraints excluded: chain J residue 741 ILE Chi-restraints excluded: chain J residue 746 SER Chi-restraints excluded: chain J residue 769 LEU Chi-restraints excluded: chain J residue 840 ILE Chi-restraints excluded: chain J residue 982 VAL Chi-restraints excluded: chain J residue 1016 MET Chi-restraints excluded: chain K residue 69 ASP Chi-restraints excluded: chain K residue 98 LEU Chi-restraints excluded: chain K residue 109 ASP Chi-restraints excluded: chain K residue 146 LEU Chi-restraints excluded: chain K residue 250 ASN Chi-restraints excluded: chain K residue 252 THR Chi-restraints excluded: chain K residue 279 LEU Chi-restraints excluded: chain K residue 290 GLN Chi-restraints excluded: chain K residue 342 THR Chi-restraints excluded: chain K residue 377 LEU Chi-restraints excluded: chain K residue 401 THR Chi-restraints excluded: chain K residue 521 HIS Chi-restraints excluded: chain K residue 556 LYS Chi-restraints excluded: chain K residue 559 ILE Chi-restraints excluded: chain K residue 574 VAL Chi-restraints excluded: chain K residue 578 VAL Chi-restraints excluded: chain K residue 606 THR Chi-restraints excluded: chain K residue 691 LEU Chi-restraints excluded: chain K residue 736 ASN Chi-restraints excluded: chain K residue 796 ASP Chi-restraints excluded: chain K residue 837 LEU Chi-restraints excluded: chain K residue 840 ILE Chi-restraints excluded: chain K residue 982 VAL Chi-restraints excluded: chain L residue 67 VAL Chi-restraints excluded: chain L residue 109 ASP Chi-restraints excluded: chain L residue 125 SER Chi-restraints excluded: chain L residue 133 LEU Chi-restraints excluded: chain L residue 217 SER Chi-restraints excluded: chain L residue 222 VAL Chi-restraints excluded: chain L residue 229 ASN Chi-restraints excluded: chain L residue 242 VAL Chi-restraints excluded: chain L residue 260 CYS Chi-restraints excluded: chain L residue 304 LEU Chi-restraints excluded: chain L residue 351 VAL Chi-restraints excluded: chain L residue 387 LEU Chi-restraints excluded: chain L residue 401 THR Chi-restraints excluded: chain L residue 405 VAL Chi-restraints excluded: chain L residue 411 ASP Chi-restraints excluded: chain L residue 453 LEU Chi-restraints excluded: chain L residue 458 ASP Chi-restraints excluded: chain L residue 559 ILE Chi-restraints excluded: chain L residue 574 VAL Chi-restraints excluded: chain L residue 616 ILE Chi-restraints excluded: chain L residue 706 ILE Chi-restraints excluded: chain L residue 708 ILE Chi-restraints excluded: chain L residue 799 ASN Chi-restraints excluded: chain L residue 840 ILE Chi-restraints excluded: chain L residue 926 VAL Chi-restraints excluded: chain R residue 25 ASP Chi-restraints excluded: chain R residue 47 ASP Chi-restraints excluded: chain R residue 151 LEU Chi-restraints excluded: chain R residue 256 ILE Chi-restraints excluded: chain R residue 264 SER Chi-restraints excluded: chain R residue 270 ILE Chi-restraints excluded: chain R residue 299 TRP Chi-restraints excluded: chain R residue 307 LYS Chi-restraints excluded: chain R residue 328 ASP Chi-restraints excluded: chain R residue 330 LYS Chi-restraints excluded: chain R residue 413 ILE Chi-restraints excluded: chain R residue 425 LEU Chi-restraints excluded: chain R residue 554 ASN Chi-restraints excluded: chain R residue 579 ASN Chi-restraints excluded: chain R residue 613 SER Chi-restraints excluded: chain R residue 631 SER Chi-restraints excluded: chain R residue 650 HIS Chi-restraints excluded: chain R residue 666 SER Chi-restraints excluded: chain R residue 678 THR Chi-restraints excluded: chain R residue 720 MET Chi-restraints excluded: chain R residue 741 ASP Chi-restraints excluded: chain R residue 798 HIS Chi-restraints excluded: chain R residue 863 LEU Chi-restraints excluded: chain R residue 884 ASP Chi-restraints excluded: chain R residue 956 LYS Chi-restraints excluded: chain R residue 1045 SER Chi-restraints excluded: chain R residue 1070 SER Chi-restraints excluded: chain R residue 1077 LEU Chi-restraints excluded: chain R residue 1082 ASP Chi-restraints excluded: chain R residue 1087 ASP Chi-restraints excluded: chain R residue 1131 LEU Chi-restraints excluded: chain R residue 1168 ASN Chi-restraints excluded: chain R residue 1207 LEU Chi-restraints excluded: chain R residue 1209 THR Chi-restraints excluded: chain R residue 1225 LEU Chi-restraints excluded: chain U residue 63 LEU Chi-restraints excluded: chain U residue 64 VAL Chi-restraints excluded: chain U residue 137 SER Chi-restraints excluded: chain U residue 145 ILE Chi-restraints excluded: chain U residue 204 VAL Chi-restraints excluded: chain U residue 212 THR Chi-restraints excluded: chain U residue 217 VAL Chi-restraints excluded: chain U residue 307 VAL Chi-restraints excluded: chain U residue 335 ILE Chi-restraints excluded: chain U residue 455 THR Chi-restraints excluded: chain U residue 473 LEU Chi-restraints excluded: chain U residue 474 ASP Chi-restraints excluded: chain U residue 475 ASP Chi-restraints excluded: chain U residue 486 VAL Chi-restraints excluded: chain U residue 534 LEU Chi-restraints excluded: chain U residue 597 CYS Chi-restraints excluded: chain U residue 610 ASP Chi-restraints excluded: chain U residue 640 ILE Chi-restraints excluded: chain U residue 667 VAL Chi-restraints excluded: chain U residue 669 VAL Chi-restraints excluded: chain U residue 681 VAL Chi-restraints excluded: chain U residue 690 ASN Chi-restraints excluded: chain U residue 695 LYS Chi-restraints excluded: chain a residue 196 LEU Chi-restraints excluded: chain a residue 224 ILE Chi-restraints excluded: chain a residue 285 PHE Chi-restraints excluded: chain a residue 413 THR Chi-restraints excluded: chain a residue 455 ASP Chi-restraints excluded: chain a residue 472 MET Chi-restraints excluded: chain a residue 480 GLU Chi-restraints excluded: chain a residue 504 LEU Chi-restraints excluded: chain a residue 543 LEU Chi-restraints excluded: chain a residue 723 THR Chi-restraints excluded: chain a residue 833 VAL Chi-restraints excluded: chain a residue 856 THR Chi-restraints excluded: chain a residue 858 THR Chi-restraints excluded: chain a residue 875 LEU Chi-restraints excluded: chain a residue 916 SER Chi-restraints excluded: chain a residue 1055 LEU Chi-restraints excluded: chain a residue 1059 LEU Chi-restraints excluded: chain a residue 1189 ASP Chi-restraints excluded: chain a residue 1199 ILE Chi-restraints excluded: chain a residue 1209 LEU Chi-restraints excluded: chain a residue 1211 CYS Chi-restraints excluded: chain a residue 1247 LEU Chi-restraints excluded: chain a residue 1250 VAL Chi-restraints excluded: chain a residue 1260 TYR Chi-restraints excluded: chain b residue 190 LEU Chi-restraints excluded: chain b residue 224 ILE Chi-restraints excluded: chain b residue 262 LEU Chi-restraints excluded: chain b residue 305 VAL Chi-restraints excluded: chain b residue 366 VAL Chi-restraints excluded: chain b residue 391 LEU Chi-restraints excluded: chain b residue 479 ILE Chi-restraints excluded: chain b residue 491 VAL Chi-restraints excluded: chain b residue 595 LEU Chi-restraints excluded: chain b residue 619 SER Chi-restraints excluded: chain b residue 723 THR Chi-restraints excluded: chain b residue 738 VAL Chi-restraints excluded: chain b residue 752 THR Chi-restraints excluded: chain b residue 754 THR Chi-restraints excluded: chain b residue 790 VAL Chi-restraints excluded: chain b residue 822 ILE Chi-restraints excluded: chain b residue 938 ILE Chi-restraints excluded: chain b residue 948 TYR Chi-restraints excluded: chain b residue 987 LEU Chi-restraints excluded: chain b residue 1053 THR Chi-restraints excluded: chain b residue 1070 ASP Chi-restraints excluded: chain b residue 1088 ASN Chi-restraints excluded: chain b residue 1093 MET Chi-restraints excluded: chain b residue 1141 MET Chi-restraints excluded: chain b residue 1171 THR Chi-restraints excluded: chain b residue 1182 VAL Chi-restraints excluded: chain c residue 224 ILE Chi-restraints excluded: chain c residue 262 LEU Chi-restraints excluded: chain c residue 391 LEU Chi-restraints excluded: chain c residue 444 MET Chi-restraints excluded: chain c residue 480 GLU Chi-restraints excluded: chain c residue 491 VAL Chi-restraints excluded: chain c residue 540 SER Chi-restraints excluded: chain c residue 543 LEU Chi-restraints excluded: chain c residue 636 LEU Chi-restraints excluded: chain c residue 723 THR Chi-restraints excluded: chain c residue 761 LEU Chi-restraints excluded: chain c residue 858 THR Chi-restraints excluded: chain c residue 862 LEU Chi-restraints excluded: chain c residue 887 LEU Chi-restraints excluded: chain c residue 1093 MET Chi-restraints excluded: chain c residue 1118 ASN Chi-restraints excluded: chain c residue 1182 VAL Chi-restraints excluded: chain c residue 1267 ILE Chi-restraints excluded: chain c residue 1268 THR Chi-restraints excluded: chain c residue 1271 VAL Chi-restraints excluded: chain d residue 196 LEU Chi-restraints excluded: chain d residue 238 ASP Chi-restraints excluded: chain d residue 244 THR Chi-restraints excluded: chain d residue 252 THR Chi-restraints excluded: chain d residue 256 VAL Chi-restraints excluded: chain d residue 294 SER Chi-restraints excluded: chain d residue 308 THR Chi-restraints excluded: chain d residue 341 THR Chi-restraints excluded: chain d residue 361 MET Chi-restraints excluded: chain d residue 461 ILE Chi-restraints excluded: chain d residue 505 MET Chi-restraints excluded: chain d residue 610 ASP Chi-restraints excluded: chain d residue 640 THR Chi-restraints excluded: chain d residue 660 GLU Chi-restraints excluded: chain d residue 732 LEU Chi-restraints excluded: chain d residue 751 THR Chi-restraints excluded: chain d residue 788 SER Chi-restraints excluded: chain d residue 789 LEU Chi-restraints excluded: chain d residue 790 VAL Chi-restraints excluded: chain d residue 802 LEU Chi-restraints excluded: chain d residue 845 THR Chi-restraints excluded: chain d residue 984 LEU Chi-restraints excluded: chain d residue 987 LEU Chi-restraints excluded: chain d residue 1065 LEU Chi-restraints excluded: chain d residue 1070 ASP Chi-restraints excluded: chain d residue 1141 MET Chi-restraints excluded: chain d residue 1171 THR Chi-restraints excluded: chain d residue 1182 VAL Chi-restraints excluded: chain d residue 1212 THR Chi-restraints excluded: chain d residue 1247 LEU Chi-restraints excluded: chain d residue 1268 THR Chi-restraints excluded: chain d residue 1272 MET Chi-restraints excluded: chain e residue 247 LEU Chi-restraints excluded: chain e residue 256 VAL Chi-restraints excluded: chain e residue 338 LEU Chi-restraints excluded: chain e residue 344 LEU Chi-restraints excluded: chain e residue 366 VAL Chi-restraints excluded: chain e residue 373 ASN Chi-restraints excluded: chain e residue 390 ASN Chi-restraints excluded: chain e residue 562 THR Chi-restraints excluded: chain e residue 581 LEU Chi-restraints excluded: chain e residue 589 SER Chi-restraints excluded: chain e residue 632 LEU Chi-restraints excluded: chain e residue 680 THR Chi-restraints excluded: chain e residue 751 THR Chi-restraints excluded: chain e residue 806 MET Chi-restraints excluded: chain e residue 905 ILE Chi-restraints excluded: chain e residue 982 MET Chi-restraints excluded: chain e residue 1034 GLU Chi-restraints excluded: chain e residue 1141 MET Chi-restraints excluded: chain e residue 1147 MET Chi-restraints excluded: chain e residue 1182 VAL Chi-restraints excluded: chain e residue 1187 ASP Chi-restraints excluded: chain e residue 1216 SER Chi-restraints excluded: chain e residue 1239 ASP Chi-restraints excluded: chain e residue 1243 THR Chi-restraints excluded: chain e residue 1250 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1811 random chunks: chunk 880 optimal weight: 8.9990 chunk 1141 optimal weight: 0.8980 chunk 1530 optimal weight: 7.9990 chunk 440 optimal weight: 1.9990 chunk 1324 optimal weight: 9.9990 chunk 212 optimal weight: 2.9990 chunk 399 optimal weight: 0.6980 chunk 1438 optimal weight: 4.9990 chunk 602 optimal weight: 8.9990 chunk 1477 optimal weight: 0.0020 chunk 182 optimal weight: 9.9990 overall best weight: 1.3192 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 63 GLN ** 3 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 109 GLN A 340 ASN A 746 GLN ** A 868 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 369 ASN ** B 441 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 502 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 778 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 625 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 710 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 759 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 812 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 331 ASN ** D 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 537 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 654 ASN ** D 671 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 749 ASN ** D1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1213 ASN ** D1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 441 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 550 GLN E 654 ASN ** E1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 284 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 617 ASN ** J 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 366 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 617 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 549 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 121 ASN ** R 241 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 542 HIS R 550 ASN ** U 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 342 GLN U 513 GLN ** a 527 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 234 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 527 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 710 HIS ** b 868 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b1158 ASN b1213 ASN ** b1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 278 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 369 ASN ** c 415 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 812 GLN d 246 GLN ** d 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 704 GLN d 774 ASN ** d1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 533 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 654 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 774 ASN Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3444 r_free = 0.3444 target = 0.098381 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3157 r_free = 0.3157 target = 0.079788 restraints weight = 374936.761| |-----------------------------------------------------------------------------| r_work (start): 0.3072 rms_B_bonded: 3.39 r_work: 0.2965 rms_B_bonded: 3.55 restraints_weight: 0.5000 r_work (final): 0.2965 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8663 moved from start: 0.4381 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.134 147121 Z= 0.177 Angle : 0.676 15.126 201004 Z= 0.324 Chirality : 0.044 0.313 22779 Planarity : 0.004 0.096 26002 Dihedral : 4.645 40.150 19920 Min Nonbonded Distance : 2.071 Molprobity Statistics. All-atom Clashscore : 11.40 Ramachandran Plot: Outliers : 0.06 % Allowed : 6.03 % Favored : 93.91 % Rotamer: Outliers : 3.07 % Allowed : 20.92 % Favored : 76.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.08 % Cis-general : 0.00 % Twisted Proline : 0.16 % Twisted General : 0.04 % 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: -0.73 (0.06), residues: 18110 helix: 1.09 (0.07), residues: 6017 sheet: -0.93 (0.12), residues: 1881 loop : -1.42 (0.06), residues: 10212 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.040 0.001 TRP R 890 HIS 0.019 0.001 HIS D 360 PHE 0.038 0.001 PHE R 619 TYR 0.027 0.001 TYR J 744 ARG 0.011 0.000 ARG 5 153 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 86546.58 seconds wall clock time: 1481 minutes 38.96 seconds (88898.96 seconds total)