Starting phenix.real_space_refine on Mon Mar 11 20:49:30 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7egb_31111/03_2024/7egb_31111_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7egb_31111/03_2024/7egb_31111.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7egb_31111/03_2024/7egb_31111.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7egb_31111/03_2024/7egb_31111.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7egb_31111/03_2024/7egb_31111_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7egb_31111/03_2024/7egb_31111_updated.pdb" } resolution = 3.3 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.000 sd= 0.084 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: 8 Type Number sf(0) Gaussians Fe 4 7.16 5 Zn 16 6.06 5 P 138 5.49 5 Mg 1 5.21 5 S 638 5.16 5 C 71313 2.51 5 N 19733 2.21 5 O 21255 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "0 GLU 254": "OE1" <-> "OE2" Residue "0 ARG 268": "NH1" <-> "NH2" Residue "0 ARG 295": "NH1" <-> "NH2" Residue "1 PHE 225": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 GLU 361": "OE1" <-> "OE2" Residue "4 GLU 189": "OE1" <-> "OE2" Residue "4 PHE 306": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ARG 317": "NH1" <-> "NH2" Residue "6 ARG 419": "NH1" <-> "NH2" Residue "6 GLU 422": "OE1" <-> "OE2" Residue "6 ARG 678": "NH1" <-> "NH2" Residue "8 GLU 68": "OE1" <-> "OE2" Residue "8 PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 GLU 99": "OE1" <-> "OE2" Residue "8 GLU 126": "OE1" <-> "OE2" Residue "8 GLU 147": "OE1" <-> "OE2" Residue "8 GLU 227": "OE1" <-> "OE2" Residue "9 GLU 16": "OE1" <-> "OE2" Residue "9 GLU 49": "OE1" <-> "OE2" Residue "9 ARG 77": "NH1" <-> "NH2" Residue "9 GLU 185": "OE1" <-> "OE2" Residue "9 GLU 240": "OE1" <-> "OE2" Residue "9 GLU 263": "OE1" <-> "OE2" Residue "9 GLU 269": "OE1" <-> "OE2" Residue "9 ARG 279": "NH1" <-> "NH2" Residue "A GLU 400": "OE1" <-> "OE2" Residue "A GLU 411": "OE1" <-> "OE2" Residue "A ARG 493": "NH1" <-> "NH2" Residue "A GLU 496": "OE1" <-> "OE2" Residue "A GLU 653": "OE1" <-> "OE2" Residue "A GLU 682": "OE1" <-> "OE2" Residue "A ARG 706": "NH1" <-> "NH2" Residue "A GLU 721": "OE1" <-> "OE2" Residue "A GLU 828": "OE1" <-> "OE2" Residue "A GLU 895": "OE1" <-> "OE2" Residue "A GLU 1057": "OE1" <-> "OE2" Residue "A ARG 1181": "NH1" <-> "NH2" Residue "A GLU 1203": "OE1" <-> "OE2" Residue "B GLU 21": "OE1" <-> "OE2" Residue "B ARG 24": "NH1" <-> "NH2" Residue "B PHE 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 76": "NH1" <-> "NH2" Residue "B TYR 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 92": "OE1" <-> "OE2" Residue "B GLU 198": "OE1" <-> "OE2" Residue "B GLU 222": "OE1" <-> "OE2" Residue "B ARG 230": "NH1" <-> "NH2" Residue "B GLU 311": "OE1" <-> "OE2" Residue "B PHE 325": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 343": "NH1" <-> "NH2" Residue "B GLU 398": "OE1" <-> "OE2" Residue "B ARG 539": "NH1" <-> "NH2" Residue "B ARG 541": "NH1" <-> "NH2" Residue "B GLU 547": "OE1" <-> "OE2" Residue "B GLU 582": "OE1" <-> "OE2" Residue "B GLU 583": "OE1" <-> "OE2" Residue "B ARG 597": "NH1" <-> "NH2" Residue "B ARG 598": "NH1" <-> "NH2" Residue "B GLU 610": "OE1" <-> "OE2" Residue "B ARG 629": "NH1" <-> "NH2" Residue "B PHE 647": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 688": "OE1" <-> "OE2" Residue "B ARG 725": "NH1" <-> "NH2" Residue "B GLU 770": "OE1" <-> "OE2" Residue "B ARG 817": "NH1" <-> "NH2" Residue "B GLU 831": "OE1" <-> "OE2" Residue "B ARG 966": "NH1" <-> "NH2" Residue "B TYR 975": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 881": "NH1" <-> "NH2" Residue "D GLU 884": "OE1" <-> "OE2" Residue "D ARG 909": "NH1" <-> "NH2" Residue "D GLU 954": "OE1" <-> "OE2" Residue "D GLU 960": "OE1" <-> "OE2" Residue "E GLU 226": "OE1" <-> "OE2" Residue "E GLU 235": "OE1" <-> "OE2" Residue "E ARG 347": "NH1" <-> "NH2" Residue "E ARG 450": "NH1" <-> "NH2" Residue "E ARG 452": "NH1" <-> "NH2" Residue "E GLU 563": "OE1" <-> "OE2" Residue "E PHE 600": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 607": "NH1" <-> "NH2" Residue "E GLU 763": "OE1" <-> "OE2" Residue "F GLU 229": "OE1" <-> "OE2" Residue "F ARG 239": "NH1" <-> "NH2" Residue "F GLU 265": "OE1" <-> "OE2" Residue "F ARG 284": "NH1" <-> "NH2" Residue "F GLU 303": "OE1" <-> "OE2" Residue "F ARG 315": "NH1" <-> "NH2" Residue "F ARG 320": "NH1" <-> "NH2" Residue "F ARG 330": "NH1" <-> "NH2" Residue "F ARG 335": "NH1" <-> "NH2" Residue "F ARG 373": "NH1" <-> "NH2" Residue "F ARG 395": "NH1" <-> "NH2" Residue "G GLU 13": "OE1" <-> "OE2" Residue "H ARG 113": "NH1" <-> "NH2" Residue "H ARG 116": "NH1" <-> "NH2" Residue "H ARG 183": "NH1" <-> "NH2" Residue "H ARG 184": "NH1" <-> "NH2" Residue "I ARG 119": "NH1" <-> "NH2" Residue "J GLU 124": "OE1" <-> "OE2" Residue "L GLU 121": "OE1" <-> "OE2" Residue "P GLU 286": "OE1" <-> "OE2" Residue "P TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 320": "OE1" <-> "OE2" Residue "Q GLU 36": "OE1" <-> "OE2" Residue "Q GLU 311": "OE1" <-> "OE2" Residue "Q GLU 312": "OE1" <-> "OE2" Residue "Q GLU 323": "OE1" <-> "OE2" Residue "Q GLU 327": "OE1" <-> "OE2" Residue "Q TYR 339": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 28": "NH1" <-> "NH2" Residue "R GLU 36": "OE1" <-> "OE2" Residue "R ARG 44": "NH1" <-> "NH2" Residue "R ARG 112": "NH1" <-> "NH2" Residue "R ARG 127": "NH1" <-> "NH2" Residue "R ARG 248": "NH1" <-> "NH2" Residue "R ARG 290": "NH1" <-> "NH2" Residue "T GLU 134": "OE1" <-> "OE2" Residue "T ARG 177": "NH1" <-> "NH2" Residue "U GLU 118": "OE1" <-> "OE2" Residue "U ARG 174": "NH1" <-> "NH2" Residue "U ARG 179": "NH1" <-> "NH2" Residue "U PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 185": "OE1" <-> "OE2" Residue "U ARG 192": "NH1" <-> "NH2" Residue "V PHE 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 169": "OE1" <-> "OE2" Residue "V GLU 230": "OE1" <-> "OE2" Residue "d GLU 847": "OE1" <-> "OE2" Residue "d GLU 848": "OE1" <-> "OE2" Residue "d ARG 851": "NH1" <-> "NH2" Residue "d GLU 858": "OE1" <-> "OE2" Residue "d ARG 865": "NH1" <-> "NH2" Residue "d GLU 870": "OE1" <-> "OE2" Residue "d ARG 881": "NH1" <-> "NH2" Residue "d ARG 909": "NH1" <-> "NH2" Residue "d GLU 954": "OE1" <-> "OE2" Residue "d ARG 1057": "NH1" <-> "NH2" Residue "e TYR 205": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 250": "OE1" <-> "OE2" Residue "e GLU 257": "OE1" <-> "OE2" Residue "e GLU 335": "OE1" <-> "OE2" Residue "e ARG 365": "NH1" <-> "NH2" Residue "e ARG 450": "NH1" <-> "NH2" Residue "e ARG 452": "NH1" <-> "NH2" Residue "e ARG 607": "NH1" <-> "NH2" Residue "e ARG 634": "NH1" <-> "NH2" Residue "e GLU 706": "OE1" <-> "OE2" Residue "f GLU 17": "OE1" <-> "OE2" Residue "f ARG 63": "NH1" <-> "NH2" Residue "f PHE 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 109": "OE1" <-> "OE2" Residue "f GLU 226": "OE1" <-> "OE2" Residue "f GLU 229": "OE1" <-> "OE2" Residue "f ARG 239": "NH1" <-> "NH2" Residue "f ARG 258": "NH1" <-> "NH2" Residue "f ARG 284": "NH1" <-> "NH2" Residue "f ARG 315": "NH1" <-> "NH2" Residue "f ARG 373": "NH1" <-> "NH2" Residue "f ARG 395": "NH1" <-> "NH2" Residue "i ARG 34": "NH1" <-> "NH2" Residue "i GLU 41": "OE1" <-> "OE2" Residue "i ARG 78": "NH1" <-> "NH2" Residue "i ARG 119": "NH1" <-> "NH2" Residue "j GLU 145": "OE1" <-> "OE2" Residue "k ARG 126": "NH1" <-> "NH2" Residue "k GLU 167": "OE1" <-> "OE2" Residue "k GLU 174": "OE1" <-> "OE2" Residue "k ARG 192": "NH1" <-> "NH2" Residue "k ARG 193": "NH1" <-> "NH2" Residue "l PHE 91": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ARG 106": "NH1" <-> "NH2" Residue "l GLU 121": "OE1" <-> "OE2" Residue "m ARG 30": "NH1" <-> "NH2" Residue "m ASP 45": "OD1" <-> "OD2" Residue "m ARG 80": "NH1" <-> "NH2" Residue "m GLU 109": "OE1" <-> "OE2" Residue "o GLU 30": "OE1" <-> "OE2" Residue "o GLU 38": "OE1" <-> "OE2" Residue "o GLU 89": "OE1" <-> "OE2" Residue "o ARG 743": "NH1" <-> "NH2" Residue "o ARG 749": "NH1" <-> "NH2" Residue "o PHE 836": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 869": "OE1" <-> "OE2" Residue "o GLU 1097": "OE1" <-> "OE2" Residue "o GLU 1349": "OE1" <-> "OE2" Residue "p TYR 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ARG 101": "NH1" <-> "NH2" Residue "p GLU 266": "OE1" <-> "OE2" Residue "p GLU 346": "OE1" <-> "OE2" Residue "p GLU 381": "OE1" <-> "OE2" Residue "p GLU 600": "OE1" <-> "OE2" Residue "p GLU 609": "OE1" <-> "OE2" Residue "p GLU 647": "OE1" <-> "OE2" Residue "p ARG 770": "NH1" <-> "NH2" Residue "p ARG 1078": "NH1" <-> "NH2" Residue "q ARG 10": "NH1" <-> "NH2" Residue "q PHE 184": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 207": "OE1" <-> "OE2" Residue "r GLU 15": "OE1" <-> "OE2" Residue "r GLU 54": "OE1" <-> "OE2" Residue "r GLU 106": "OE1" <-> "OE2" Residue "t GLU 86": "OE1" <-> "OE2" Residue "w GLU 19": "OE1" <-> "OE2" Residue "y GLU 97": "OE1" <-> "OE2" Residue "y GLU 117": "OE1" <-> "OE2" Time to flip residues: 0.24s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 113098 Number of models: 1 Model: "" Number of chains: 63 Chain: "0" Number of atoms: 1774 Number of conformers: 1 Conformer: "" Number of residues, atoms: 234, 1774 Classifications: {'peptide': 234} Incomplete info: {'truncation_to_alanine': 42} Link IDs: {'PTRANS': 11, 'TRANS': 222} Chain breaks: 1 Unresolved non-hydrogen bonds: 148 Unresolved non-hydrogen angles: 185 Unresolved non-hydrogen dihedrals: 118 Unresolved non-hydrogen chiralities: 14 Planarities with less than four sites: {'GLN:plan1': 2, 'TYR:plan': 1, 'ASN:plan1': 4, 'ASP:plan': 3, 'PHE:plan': 2, 'GLU:plan': 2, 'ARG:plan': 5} Unresolved non-hydrogen planarities: 81 Chain: "1" Number of atoms: 2634 Number of conformers: 1 Conformer: "" Number of residues, atoms: 405, 2634 Classifications: {'peptide': 405} Incomplete info: {'truncation_to_alanine': 185} Link IDs: {'PTRANS': 15, 'TRANS': 389} Chain breaks: 2 Unresolved chain link angles: 6 Unresolved non-hydrogen bonds: 620 Unresolved non-hydrogen angles: 777 Unresolved non-hydrogen dihedrals: 504 Unresolved non-hydrogen chiralities: 55 Planarities with less than four sites: {'GLN:plan1': 13, 'HIS:plan': 1, 'TYR:plan': 4, 'ASN:plan1': 16, 'TRP:plan': 1, 'ASP:plan': 11, 'PHE:plan': 7, 'GLU:plan': 14, 'ARG:plan': 9} Unresolved non-hydrogen planarities: 318 Chain: "2" Number of atoms: 2534 Number of conformers: 1 Conformer: "" Number of residues, atoms: 331, 2534 Classifications: {'peptide': 331} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 18, 'TRANS': 312} Chain breaks: 1 Unresolved chain link angles: 2 Unresolved non-hydrogen bonds: 49 Unresolved non-hydrogen angles: 61 Unresolved non-hydrogen dihedrals: 41 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 1, 'PHE:plan': 1, 'GLU:plan': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 20 Chain: "3" Number of atoms: 2065 Number of conformers: 1 Conformer: "" Number of residues, atoms: 263, 2065 Classifications: {'peptide': 263} Link IDs: {'PTRANS': 9, 'TRANS': 253} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Chain: "4" Number of atoms: 3579 Number of conformers: 1 Conformer: "" Number of residues, atoms: 449, 3579 Classifications: {'peptide': 449} Link IDs: {'PTRANS': 22, 'TRANS': 426} Chain: "5" Number of atoms: 428 Number of conformers: 1 Conformer: "" Number of residues, atoms: 54, 428 Classifications: {'peptide': 54} Link IDs: {'PTRANS': 1, 'TRANS': 52} Chain: "6" Number of atoms: 4880 Number of conformers: 1 Conformer: "" Number of residues, atoms: 606, 4880 Classifications: {'peptide': 606} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 24, 'TRANS': 581} Chain breaks: 1 Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 10 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 3} Unresolved non-hydrogen planarities: 12 Chain: "7" Number of atoms: 5833 Number of conformers: 1 Conformer: "" Number of residues, atoms: 734, 5833 Classifications: {'peptide': 734} Incomplete info: {'truncation_to_alanine': 24} Link IDs: {'PTRANS': 32, 'TRANS': 701} Unresolved chain link angles: 2 Unresolved non-hydrogen bonds: 83 Unresolved non-hydrogen angles: 106 Unresolved non-hydrogen dihedrals: 64 Unresolved non-hydrogen chiralities: 8 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 2, 'ASN:plan1': 1, 'HIS:plan': 1, 'GLU:plan': 5, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 48 Chain: "8" Number of atoms: 2370 Number of conformers: 1 Conformer: "" Number of residues, atoms: 298, 2370 Classifications: {'peptide': 298} Link IDs: {'PTRANS': 18, 'TRANS': 279} Chain: "9" Number of atoms: 2334 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2334 Classifications: {'peptide': 287} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 15, 'TRANS': 271} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "A" Number of atoms: 4563 Number of conformers: 1 Conformer: "" Number of residues, atoms: 558, 4563 Classifications: {'peptide': 558} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 39, 'TRANS': 518} Chain breaks: 7 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 3 Chain: "B" Number of atoms: 7796 Number of conformers: 1 Conformer: "" Number of residues, atoms: 963, 7796 Classifications: {'peptide': 963} Link IDs: {'PTRANS': 45, 'TRANS': 917} Chain breaks: 1 Chain: "D" Number of atoms: 1330 Number of conformers: 1 Conformer: "" Number of residues, atoms: 159, 1330 Classifications: {'peptide': 159} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 2, 'TRANS': 156} Chain breaks: 2 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Unresolved non-hydrogen dihedrals: 1 Chain: "E" Number of atoms: 4364 Number of conformers: 1 Conformer: "" Number of residues, atoms: 546, 4364 Classifications: {'peptide': 546} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 21, 'TRANS': 524} Chain breaks: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "F" Number of atoms: 3109 Number of conformers: 1 Conformer: "" Number of residues, atoms: 408, 3109 Classifications: {'peptide': 408} Incomplete info: {'truncation_to_alanine': 34} Link IDs: {'PTRANS': 24, 'TRANS': 383} Chain breaks: 1 Unresolved chain link angles: 4 Unresolved non-hydrogen bonds: 127 Unresolved non-hydrogen angles: 161 Unresolved non-hydrogen dihedrals: 105 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'GLN:plan1': 4, 'TYR:plan': 2, 'ASN:plan1': 1, 'ASP:plan': 2, 'PHE:plan': 1, 'GLU:plan': 2, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 73 Chain: "G" Number of atoms: 1180 Number of conformers: 1 Conformer: "" Number of residues, atoms: 145, 1180 Classifications: {'peptide': 145} Link IDs: {'PTRANS': 6, 'TRANS': 138} Chain breaks: 2 Chain: "H" Number of atoms: 1633 Number of conformers: 1 Conformer: "" Number of residues, atoms: 209, 1633 Classifications: {'peptide': 209} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 20, 'TRANS': 188} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen dihedrals: 13 Planarities with less than four sites: {'GLN:plan1': 1, 'ASN:plan1': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 12 Chain: "I" Number of atoms: 959 Number of conformers: 1 Conformer: "" Number of residues, atoms: 120, 959 Classifications: {'peptide': 120} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 11, 'TRANS': 108} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "J" Number of atoms: 720 Number of conformers: 1 Conformer: "" Number of residues, atoms: 90, 720 Classifications: {'peptide': 90} Link IDs: {'PTRANS': 6, 'TRANS': 83} Chain breaks: 1 Chain: "L" Number of atoms: 605 Number of conformers: 1 Conformer: "" Number of residues, atoms: 74, 605 Classifications: {'peptide': 74} Link IDs: {'PTRANS': 2, 'TRANS': 71} Chain: "O" Number of atoms: 771 Number of conformers: 1 Conformer: "" Number of residues, atoms: 97, 771 Classifications: {'peptide': 97} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PTRANS': 1, 'TRANS': 95} Unresolved non-hydrogen bonds: 22 Unresolved non-hydrogen angles: 27 Unresolved non-hydrogen dihedrals: 17 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 18 Chain: "P" Number of atoms: 1412 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1412 Classifications: {'peptide': 177} Link IDs: {'PTRANS': 9, 'TRANS': 167} Chain: "Q" Number of atoms: 996 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 996 Classifications: {'peptide': 122} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 2, 'TRANS': 119} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "R" Number of atoms: 1929 Number of conformers: 1 Conformer: "" Number of residues, atoms: 250, 1929 Classifications: {'peptide': 250} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 13, 'TRANS': 236} Chain breaks: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Unresolved non-hydrogen dihedrals: 1 Chain: "S" Number of atoms: 872 Number of conformers: 1 Conformer: "" Number of residues, atoms: 108, 872 Classifications: {'peptide': 108} Link IDs: {'PTRANS': 7, 'TRANS': 100} Chain breaks: 1 Chain: "T" Number of atoms: 1788 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1788 Classifications: {'peptide': 222} Link IDs: {'PTRANS': 7, 'TRANS': 214} Chain breaks: 1 Chain: "U" Number of atoms: 1476 Number of conformers: 1 Conformer: "" Number of residues, atoms: 179, 1476 Classifications: {'peptide': 179} Link IDs: {'PTRANS': 4, 'TRANS': 174} Chain breaks: 1 Chain: "V" Number of atoms: 1404 Number of conformers: 1 Conformer: "" Number of residues, atoms: 172, 1404 Classifications: {'peptide': 172} Link IDs: {'PTRANS': 5, 'TRANS': 166} Chain: "X" Number of atoms: 1429 Number of conformers: 1 Conformer: "" Number of residues, atoms: 69, 1429 Classifications: {'DNA': 69} Link IDs: {'rna3p': 68} Chain: "Y" Number of atoms: 1400 Number of conformers: 1 Conformer: "" Number of residues, atoms: 69, 1400 Classifications: {'DNA': 69} Link IDs: {'rna3p': 68} Chain: "c" Number of atoms: 1011 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 1011 Classifications: {'peptide': 127} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 8, 'TRANS': 118} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 11 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1} Unresolved non-hydrogen planarities: 11 Chain: "d" Number of atoms: 1307 Number of conformers: 1 Conformer: "" Number of residues, atoms: 158, 1307 Classifications: {'peptide': 158} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 2, 'TRANS': 155} Chain breaks: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Unresolved non-hydrogen dihedrals: 1 Chain: "e" Number of atoms: 4327 Number of conformers: 1 Conformer: "" Number of residues, atoms: 539, 4327 Classifications: {'peptide': 539} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 22, 'TRANS': 516} Chain breaks: 3 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "f" Number of atoms: 3081 Number of conformers: 1 Conformer: "" Number of residues, atoms: 403, 3081 Classifications: {'peptide': 403} Incomplete info: {'truncation_to_alanine': 31} Link IDs: {'PTRANS': 24, 'TRANS': 378} Chain breaks: 1 Unresolved chain link angles: 4 Unresolved non-hydrogen bonds: 109 Unresolved non-hydrogen angles: 138 Unresolved non-hydrogen dihedrals: 89 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'GLN:plan1': 4, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'PHE:plan': 1, 'GLU:plan': 1, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 57 Chain: "i" Number of atoms: 967 Number of conformers: 1 Conformer: "" Number of residues, atoms: 121, 967 Classifications: {'peptide': 121} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 12, 'TRANS': 108} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "j" Number of atoms: 759 Number of conformers: 1 Conformer: "" Number of residues, atoms: 95, 759 Classifications: {'peptide': 95} Link IDs: {'PTRANS': 6, 'TRANS': 88} Chain breaks: 1 Chain: "k" Number of atoms: 785 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 785 Classifications: {'peptide': 98} Link IDs: {'PTRANS': 5, 'TRANS': 92} Chain: "l" Number of atoms: 876 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 876 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 3, 'TRANS': 103} Chain: "m" Number of atoms: 724 Number of conformers: 1 Conformer: "" Number of residues, atoms: 87, 724 Classifications: {'peptide': 87} Link IDs: {'PTRANS': 2, 'TRANS': 84} Chain: "o" Number of atoms: 11308 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1427, 11308 Classifications: {'peptide': 1427} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 70, 'TRANS': 1356} Chain breaks: 4 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'TYR:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "p" Number of atoms: 9062 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1134, 9062 Classifications: {'peptide': 1134} Link IDs: {'PTRANS': 53, 'TRANS': 1080} Chain breaks: 2 Chain: "q" Number of atoms: 2059 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2059 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 15, 'TRANS': 241} Chain breaks: 1 Chain: "r" Number of atoms: 1005 Number of conformers: 1 Conformer: "" Number of residues, atoms: 128, 1005 Classifications: {'peptide': 128} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PTRANS': 3, 'TRANS': 124} Unresolved non-hydrogen bonds: 45 Unresolved non-hydrogen angles: 54 Unresolved non-hydrogen dihedrals: 36 Planarities with less than four sites: {'GLN:plan1': 3, 'GLU:plan': 5, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 34 Chain: "s" Number of atoms: 1720 Number of conformers: 1 Conformer: "" Number of residues, atoms: 209, 1720 Classifications: {'peptide': 209} Link IDs: {'PTRANS': 11, 'TRANS': 197} Chain: "t" Number of atoms: 635 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 635 Classifications: {'peptide': 79} Link IDs: {'PTRANS': 5, 'TRANS': 73} Chain: "u" Number of atoms: 1351 Number of conformers: 1 Conformer: "" Number of residues, atoms: 171, 1351 Classifications: {'peptide': 171} Link IDs: {'PTRANS': 10, 'TRANS': 160} Chain: "v" Number of atoms: 1186 Number of conformers: 1 Conformer: "" Number of residues, atoms: 148, 1186 Classifications: {'peptide': 148} Link IDs: {'PTRANS': 4, 'TRANS': 143} Chain: "w" Number of atoms: 927 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 927 Classifications: {'peptide': 114} Link IDs: {'PTRANS': 5, 'TRANS': 108} Chain: "x" Number of atoms: 507 Number of conformers: 1 Conformer: "" Number of residues, atoms: 64, 507 Classifications: {'peptide': 64} Link IDs: {'PTRANS': 2, 'TRANS': 61} Chain: "y" Number of atoms: 937 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 937 Classifications: {'peptide': 117} Link IDs: {'PTRANS': 8, 'TRANS': 108} Chain: "z" Number of atoms: 372 Number of conformers: 1 Conformer: "" Number of residues, atoms: 44, 372 Classifications: {'peptide': 44} Link IDs: {'PTRANS': 1, 'TRANS': 42} Chain: "0" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' ZN': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "2" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Unusual residues: {' ZN': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "3" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "7" Number of atoms: 8 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 8 Unusual residues: {'SF4': 1} Classifications: {'undetermined': 1} Chain: "R" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "U" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "o" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Unusual residues: {' MG': 1, ' ZN': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "p" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "q" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "w" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' ZN': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "x" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "z" 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 30 SG CYS 0 6 237.421 126.120 175.881 1.00200.73 S ATOM 48 SG CYS 0 9 238.881 123.785 173.186 1.00206.24 S ATOM 182 SG CYS 0 34 240.498 124.994 176.529 1.00219.26 S ATOM 136 SG CYS 0 26 249.894 129.606 183.736 1.00197.12 S ATOM 243 SG CYS 0 46 248.728 130.253 180.311 1.00221.32 S ATOM 261 SG CYS 0 49 250.264 132.609 182.477 1.00223.19 S ATOM 6620 SG CYS 2 345 137.306 122.232 245.695 1.00 75.65 S ATOM 6642 SG CYS 2 348 134.230 120.855 243.047 1.00 64.83 S ATOM 6799 SG CYS 2 368 139.151 120.042 243.036 1.00 71.71 S ATOM 6820 SG CYS 2 371 137.319 123.481 242.594 1.00 71.32 S ATOM 6740 SG CYS 2 360 143.760 132.852 247.767 1.00 84.88 S ATOM 6758 SG CYS 2 363 140.512 132.385 250.308 1.00 87.91 S ATOM 6907 SG CYS 2 382 140.013 132.410 246.351 1.00 71.58 S ATOM 6924 SG CYS 2 385 140.939 135.982 248.033 1.00 74.09 S ATOM 6184 SG CYS 2 291 131.585 157.232 215.193 1.00 79.05 S ATOM 6206 SG CYS 2 294 130.920 158.606 212.135 1.00 89.45 S ATOM 6295 SG CYS 2 305 134.198 156.790 212.994 1.00 81.96 S ATOM 6318 SG CYS 2 308 133.918 160.472 212.695 1.00 86.60 S ATOM 8828 SG CYS 3 268 145.184 155.855 233.149 1.00 65.95 S ATOM 8847 SG CYS 3 271 142.751 154.503 235.269 1.00 64.03 S ATOM 8932 SG CYS 3 282 143.752 157.861 236.285 1.00 77.32 S ATOM 8952 SG CYS 3 285 146.092 154.991 237.294 1.00 82.61 S ATOM 18826 SG CYS 7 116 210.810 148.603 215.385 1.00 57.98 S ATOM 19135 SG CYS 7 155 216.525 152.126 216.213 1.00 71.14 S ATOM 18966 SG CYS 7 134 216.617 146.291 216.332 1.00 58.64 S ATOM 19424 SG CYS 7 190 214.305 150.255 221.055 1.00 60.71 S ATOM 57889 SG CYS R 15 270.084 108.424 121.616 1.00 0.00 S ATOM 58036 SG CYS R 34 270.677 108.864 118.162 1.00 0.00 S ATOM 58058 SG CYS R 37 271.624 105.789 118.981 1.00 0.00 S ATOM 63340 SG CYS U 129 263.132 126.487 146.561 1.00 0.00 S ATOM 63360 SG CYS U 132 260.838 124.951 144.082 1.00 0.00 S ATOM 63532 SG CYS U 154 262.822 122.750 146.272 1.00 0.00 S ATOM 63556 SG CYS U 157 264.580 124.611 143.658 1.00 0.00 S ATOM 82468 SG CYS o 71 250.513 114.143 133.484 1.00215.08 S ATOM 82537 SG CYS o 81 249.675 110.985 131.501 1.00201.81 S ATOM 82772 SG CYS o 111 205.553 107.626 153.781 1.00291.01 S ATOM 82800 SG CYS o 114 207.980 107.408 157.570 1.00287.14 S ATOM 83113 SG CYS o 154 204.763 105.415 156.904 1.00287.91 S ATOM A01I0 SG CYS p1119 243.682 99.529 145.822 1.00179.27 S ATOM A01IM SG CYS p1122 240.689 101.010 145.010 1.00181.25 S ATOM A01LT SG CYS p1137 244.149 103.040 145.832 1.00194.80 S ATOM A01ME SG CYS p1140 240.836 102.648 148.105 1.00200.53 S ATOM A02DL SG CYS q 90 285.087 96.517 77.780 1.00126.45 S ATOM A02EK SG CYS q 94 286.061 96.695 74.540 1.00113.16 S ATOM A02F6 SG CYS q 97 283.023 94.801 75.356 1.00107.06 S ATOM A0809 SG CYS w 17 159.678 108.980 93.171 1.00165.50 S ATOM A080X SG CYS w 20 161.911 111.067 95.063 1.00166.36 S ATOM A085E SG CYS w 39 161.212 108.243 97.482 1.00170.94 S ATOM A0863 SG CYS w 42 158.608 110.491 96.132 1.00174.09 S ATOM A08FV SG CYS w 86 176.995 81.134 60.469 1.00138.72 S ATOM A08GJ SG CYS w 89 177.061 82.859 57.225 1.00141.27 S ATOM A08M7 SG CYS w 114 180.041 83.692 59.481 1.00129.58 S ATOM A08N6 SG CYS w 119 176.566 84.804 60.210 1.00136.89 S ATOM A08Q8 SG CYS x 7 254.322 85.039 63.664 1.00 65.12 S ATOM A08QW SG CYS x 10 256.193 80.890 62.181 1.00 73.64 S ATOM A08Y8 SG CYS x 44 252.979 81.681 62.577 1.00 74.53 S ATOM A08YE SG CYS x 45 254.674 83.482 60.034 1.00 74.88 S ATOM A09TZ SG CYS z 19 251.131 128.944 73.892 1.00111.16 S ATOM A09UI SG CYS z 22 252.560 130.517 71.145 1.00114.66 S ATOM A09XR SG CYS z 36 252.875 132.169 74.208 1.00121.32 S Time building chain proxies: 38.52, per 1000 atoms: 0.34 Number of scatterers: 113098 At special positions: 0 Unit cell: (301.04, 245.92, 272.42, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 8 Type Number sf(0) Zn 16 29.99 Fe 4 26.01 S 638 16.00 P 138 15.00 Mg 1 11.99 O 21255 8.00 N 19733 7.00 C 71313 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=2, symmetry=0 Simple disulfide: pdb=" SG CYS 3 255 " - pdb=" SG CYS 3 257 " distance=2.04 Simple disulfide: pdb=" SG CYS B 945 " - pdb=" SG CYS B 986 " distance=2.07 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: 30.78 Conformation dependent library (CDL) restraints added in 14.5 seconds Dynamic metal coordination Iron sulfur cluster coordination pdb=" SF4 71000 " pdb="FE4 SF4 71000 " - pdb=" SG CYS 7 190 " pdb="FE2 SF4 71000 " - pdb=" SG CYS 7 155 " pdb="FE1 SF4 71000 " - pdb=" SG CYS 7 116 " pdb="FE3 SF4 71000 " - pdb=" SG CYS 7 134 " Number of angles added : 12 Zn2+ tetrahedral coordination pdb=" ZN 0 400 " pdb="ZN ZN 0 400 " - pdb=" SG CYS 0 9 " pdb="ZN ZN 0 400 " - pdb=" SG CYS 0 6 " pdb="ZN ZN 0 400 " - pdb=" SG CYS 0 34 " pdb=" ZN 0 401 " pdb="ZN ZN 0 401 " - pdb=" ND1 HIS 0 28 " pdb="ZN ZN 0 401 " - pdb=" SG CYS 0 26 " pdb="ZN ZN 0 401 " - pdb=" SG CYS 0 49 " pdb="ZN ZN 0 401 " - pdb=" SG CYS 0 46 " pdb=" ZN 2 401 " pdb="ZN ZN 2 401 " - pdb=" SG CYS 2 345 " pdb="ZN ZN 2 401 " - pdb=" SG CYS 2 371 " pdb="ZN ZN 2 401 " - pdb=" SG CYS 2 368 " pdb="ZN ZN 2 401 " - pdb=" SG CYS 2 348 " pdb=" ZN 2 402 " pdb="ZN ZN 2 402 " - pdb=" SG CYS 2 363 " pdb="ZN ZN 2 402 " - pdb=" SG CYS 2 385 " pdb="ZN ZN 2 402 " - pdb=" SG CYS 2 382 " pdb="ZN ZN 2 402 " - pdb=" SG CYS 2 360 " pdb=" ZN 2 403 " pdb="ZN ZN 2 403 " - pdb=" SG CYS 2 291 " pdb="ZN ZN 2 403 " - pdb=" SG CYS 2 305 " pdb="ZN ZN 2 403 " - pdb=" SG CYS 2 308 " pdb="ZN ZN 2 403 " - pdb=" SG CYS 2 294 " pdb=" ZN 3 401 " pdb="ZN ZN 3 401 " - pdb=" SG CYS 3 271 " pdb="ZN ZN 3 401 " - pdb=" SG CYS 3 285 " pdb="ZN ZN 3 401 " - pdb=" SG CYS 3 268 " pdb="ZN ZN 3 401 " - pdb=" SG CYS 3 282 " pdb=" ZN R 401 " pdb="ZN ZN R 401 " - pdb=" SG CYS R 34 " pdb="ZN ZN R 401 " - pdb=" NE2 HIS R 18 " pdb="ZN ZN R 401 " - pdb=" SG CYS R 37 " pdb="ZN ZN R 401 " - pdb=" SG CYS R 15 " pdb=" ZN U 501 " pdb="ZN ZN U 501 " - pdb=" SG CYS U 132 " pdb="ZN ZN U 501 " - pdb=" SG CYS U 154 " pdb="ZN ZN U 501 " - pdb=" SG CYS U 157 " pdb="ZN ZN U 501 " - pdb=" SG CYS U 129 " pdb=" ZN o2001 " pdb="ZN ZN o2001 " - pdb=" NE2 HIS o 84 " pdb="ZN ZN o2001 " - pdb=" SG CYS o 71 " pdb="ZN ZN o2001 " - pdb=" SG CYS o 81 " pdb=" ZN o2002 " pdb="ZN ZN o2002 " - pdb=" SG CYS o 114 " pdb="ZN ZN o2002 " - pdb=" SG CYS o 154 " pdb="ZN ZN o2002 " - pdb=" SG CYS o 111 " pdb=" ZN p1201 " pdb="ZN ZN p1201 " - pdb=" SG CYS p1122 " pdb="ZN ZN p1201 " - pdb=" SG CYS p1119 " pdb="ZN ZN p1201 " - pdb=" SG CYS p1137 " pdb="ZN ZN p1201 " - pdb=" SG CYS p1140 " pdb=" ZN q 301 " pdb="ZN ZN q 301 " - pdb=" SG CYS q 90 " pdb="ZN ZN q 301 " - pdb=" SG CYS q 94 " pdb="ZN ZN q 301 " - pdb=" SG CYS q 97 " pdb=" ZN w 201 " pdb="ZN ZN w 201 " - pdb=" SG CYS w 39 " pdb="ZN ZN w 201 " - pdb=" SG CYS w 20 " pdb="ZN ZN w 201 " - pdb=" SG CYS w 17 " pdb="ZN ZN w 201 " - pdb=" SG CYS w 42 " pdb=" ZN w 202 " pdb="ZN ZN w 202 " - pdb=" SG CYS w 119 " pdb="ZN ZN w 202 " - pdb=" SG CYS w 89 " pdb="ZN ZN w 202 " - pdb=" SG CYS w 86 " pdb="ZN ZN w 202 " - pdb=" SG CYS w 114 " pdb=" ZN x 101 " pdb="ZN ZN x 101 " - pdb=" SG CYS x 45 " pdb="ZN ZN x 101 " - pdb=" SG CYS x 44 " pdb="ZN ZN x 101 " - pdb=" SG CYS x 7 " pdb="ZN ZN x 101 " - pdb=" SG CYS x 10 " pdb=" ZN z 101 " pdb="ZN ZN z 101 " - pdb=" SG CYS z 22 " pdb="ZN ZN z 101 " - pdb=" SG CYS z 36 " pdb="ZN ZN z 101 " - pdb=" SG CYS z 19 " Number of angles added : 60 27418 Ramachandran restraints generated. 13709 Oldfield, 0 Emsley, 13709 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 26398 Finding SS restraints... Warning!!! ksdssp method is not applicable for structures that cannot fit in PDB format. Switching to from_ca. running find_ss_from_ca liberal... Secondary structure from input PDB file: 511 helices and 113 sheets defined 50.3% alpha, 12.4% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 54.56 Creating SS restraints... Processing helix chain '0' and resid 31 through 42 removed outlier: 3.814A pdb=" N ARG 0 41 " --> pdb=" O LEU 0 37 " (cutoff:3.500A) Processing helix chain '0' and resid 65 through 83 removed outlier: 4.547A pdb=" N ILE 0 81 " --> pdb=" O LYS 0 77 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N TYR 0 82 " --> pdb=" O VAL 0 78 " (cutoff:3.500A) removed outlier: 5.626A pdb=" N ASN 0 83 " --> pdb=" O LEU 0 79 " (cutoff:3.500A) Processing helix chain '0' and resid 91 through 112 removed outlier: 3.739A pdb=" N TYR 0 95 " --> pdb=" O SER 0 91 " (cutoff:3.500A) Processing helix chain '0' and resid 113 through 132 removed outlier: 4.200A pdb=" N ASN 0 117 " --> pdb=" O VAL 0 113 " (cutoff:3.500A) removed outlier: 4.612A pdb=" N ASP 0 131 " --> pdb=" O LYS 0 127 " (cutoff:3.500A) Processing helix chain '0' and resid 133 through 171 Processing helix chain '0' and resid 268 through 277 removed outlier: 3.650A pdb=" N LEU 0 272 " --> pdb=" O ARG 0 268 " (cutoff:3.500A) Processing helix chain '0' and resid 279 through 286 removed outlier: 4.691A pdb=" N ALA 0 284 " --> pdb=" O PRO 0 280 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N GLY 0 285 " --> pdb=" O GLN 0 281 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N GLY 0 286 " --> pdb=" O ASP 0 282 " (cutoff:3.500A) Processing helix chain '0' and resid 288 through 302 removed outlier: 4.427A pdb=" N ALA 0 292 " --> pdb=" O THR 0 288 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N CYS 0 293 " --> pdb=" O SER 0 289 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N SER 0 302 " --> pdb=" O GLN 0 298 " (cutoff:3.500A) Processing helix chain '0' and resid 12 through 17 Proline residue: 0 17 - end of helix No H-bonds generated for 'chain '0' and resid 12 through 17' Processing helix chain '1' and resid 107 through 121 removed outlier: 4.211A pdb=" N GLU 1 112 " --> pdb=" O ASN 1 108 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N GLU 1 113 " --> pdb=" O LYS 1 109 " (cutoff:3.500A) Processing helix chain '1' and resid 122 through 132 removed outlier: 3.537A pdb=" N GLN 1 126 " --> pdb=" O PRO 1 122 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N LEU 1 127 " --> pdb=" O VAL 1 123 " (cutoff:3.500A) Processing helix chain '1' and resid 138 through 147 removed outlier: 3.729A pdb=" N ARG 1 146 " --> pdb=" O PHE 1 142 " (cutoff:3.500A) removed outlier: 4.845A pdb=" N LEU 1 147 " --> pdb=" O TRP 1 143 " (cutoff:3.500A) Processing helix chain '1' and resid 152 through 157 removed outlier: 6.254A pdb=" N SER 1 156 " --> pdb=" O THR 1 152 " (cutoff:3.500A) removed outlier: 7.729A pdb=" N THR 1 157 " --> pdb=" O ASP 1 153 " (cutoff:3.500A) No H-bonds generated for 'chain '1' and resid 152 through 157' Processing helix chain '1' and resid 164 through 169 removed outlier: 6.221A pdb=" N ALA 1 168 " --> pdb=" O VAL 1 164 " (cutoff:3.500A) removed outlier: 4.476A pdb=" N ALA 1 169 " --> pdb=" O GLY 1 165 " (cutoff:3.500A) No H-bonds generated for 'chain '1' and resid 164 through 169' Processing helix chain '1' and resid 190 through 200 Processing helix chain '1' and resid 201 through 211 removed outlier: 3.579A pdb=" N VAL 1 211 " --> pdb=" O TYR 1 207 " (cutoff:3.500A) Processing helix chain '1' and resid 216 through 226 removed outlier: 4.473A pdb=" N GLN 1 226 " --> pdb=" O THR 1 222 " (cutoff:3.500A) Processing helix chain '1' and resid 239 through 256 removed outlier: 4.753A pdb=" N PHE 1 243 " --> pdb=" O SER 1 239 " (cutoff:3.500A) Processing helix chain '1' and resid 269 through 274 removed outlier: 3.790A pdb=" N GLU 1 273 " --> pdb=" O LEU 1 269 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ASP 1 274 " --> pdb=" O THR 1 270 " (cutoff:3.500A) No H-bonds generated for 'chain '1' and resid 269 through 274' Processing helix chain '1' and resid 295 through 320 removed outlier: 5.135A pdb=" N ARG 1 320 " --> pdb=" O ALA 1 316 " (cutoff:3.500A) Processing helix chain '1' and resid 346 through 366 removed outlier: 3.988A pdb=" N LYS 1 350 " --> pdb=" O GLN 1 346 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N GLU 1 359 " --> pdb=" O GLN 1 355 " (cutoff:3.500A) removed outlier: 7.552A pdb=" N TYR 1 360 " --> pdb=" O GLU 1 356 " (cutoff:3.500A) removed outlier: 8.176A pdb=" N GLU 1 361 " --> pdb=" O SER 1 357 " (cutoff:3.500A) removed outlier: 7.118A pdb=" N ASP 1 362 " --> pdb=" O ILE 1 358 " (cutoff:3.500A) removed outlier: 6.839A pdb=" N LEU 1 363 " --> pdb=" O GLU 1 359 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N LYS 1 365 " --> pdb=" O GLU 1 361 " (cutoff:3.500A) removed outlier: 4.363A pdb=" N ASN 1 366 " --> pdb=" O ASP 1 362 " (cutoff:3.500A) Processing helix chain '1' and resid 378 through 385 removed outlier: 4.427A pdb=" N TYR 1 382 " --> pdb=" O LYS 1 378 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N GLY 1 385 " --> pdb=" O ARG 1 381 " (cutoff:3.500A) Processing helix chain '1' and resid 396 through 413 removed outlier: 4.204A pdb=" N ILE 1 400 " --> pdb=" O THR 1 396 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ILE 1 401 " --> pdb=" O SER 1 397 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N GLU 1 412 " --> pdb=" O ARG 1 408 " (cutoff:3.500A) removed outlier: 4.613A pdb=" N ALA 1 413 " --> pdb=" O GLN 1 409 " (cutoff:3.500A) Processing helix chain '1' and resid 419 through 436 removed outlier: 5.094A pdb=" N THR 1 432 " --> pdb=" O SER 1 428 " (cutoff:3.500A) removed outlier: 5.456A pdb=" N ALA 1 433 " --> pdb=" O SER 1 429 " (cutoff:3.500A) Proline residue: 1 436 - end of helix Processing helix chain '1' and resid 455 through 480 Proline residue: 1 480 - end of helix Processing helix chain '1' and resid 485 through 516 removed outlier: 3.519A pdb=" N LYS 1 489 " --> pdb=" O PHE 1 485 " (cutoff:3.500A) Proline residue: 1 507 - end of helix removed outlier: 3.819A pdb=" N GLN 1 515 " --> pdb=" O LYS 1 511 " (cutoff:3.500A) removed outlier: 5.881A pdb=" N TYR 1 516 " --> pdb=" O ILE 1 512 " (cutoff:3.500A) Processing helix chain '1' and resid 522 through 547 removed outlier: 3.754A pdb=" N GLU 1 526 " --> pdb=" O VAL 1 522 " (cutoff:3.500A) Processing helix chain '1' and resid 227 through 232 removed outlier: 5.868A pdb=" N ARG 1 232 " --> pdb=" O SER 1 227 " (cutoff:3.500A) No H-bonds generated for 'chain '1' and resid 227 through 232' Processing helix chain '2' and resid 68 through 74 removed outlier: 4.611A pdb=" N GLU 2 72 " --> pdb=" O SER 2 68 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N ASP 2 73 " --> pdb=" O ARG 2 69 " (cutoff:3.500A) removed outlier: 6.052A pdb=" N GLN 2 74 " --> pdb=" O THR 2 70 " (cutoff:3.500A) No H-bonds generated for 'chain '2' and resid 68 through 74' Processing helix chain '2' and resid 79 through 99 Processing helix chain '2' and resid 123 through 138 removed outlier: 4.141A pdb=" N HIS 2 127 " --> pdb=" O ASN 2 123 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N ASP 2 136 " --> pdb=" O LYS 2 132 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N MET 2 137 " --> pdb=" O LYS 2 133 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N THR 2 138 " --> pdb=" O ALA 2 134 " (cutoff:3.500A) Processing helix chain '2' and resid 144 through 157 removed outlier: 4.703A pdb=" N SER 2 148 " --> pdb=" O SER 2 144 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N LEU 2 149 " --> pdb=" O LEU 2 145 " (cutoff:3.500A) Processing helix chain '2' and resid 181 through 193 removed outlier: 4.374A pdb=" N LEU 2 185 " --> pdb=" O ASN 2 181 " (cutoff:3.500A) removed outlier: 5.048A pdb=" N LYS 2 193 " --> pdb=" O LEU 2 189 " (cutoff:3.500A) Processing helix chain '2' and resid 205 through 215 Processing helix chain '2' and resid 224 through 237 removed outlier: 3.593A pdb=" N TYR 2 228 " --> pdb=" O ASP 2 224 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N SER 2 237 " --> pdb=" O THR 2 233 " (cutoff:3.500A) Processing helix chain '2' and resid 314 through 327 removed outlier: 4.168A pdb=" N LEU 2 318 " --> pdb=" O SER 2 314 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N ALA 2 319 " --> pdb=" O ALA 2 315 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N SER 2 321 " --> pdb=" O HIS 2 317 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N TYR 2 322 " --> pdb=" O LEU 2 318 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N HIS 2 323 " --> pdb=" O ALA 2 319 " (cutoff:3.500A) removed outlier: 6.668A pdb=" N HIS 2 324 " --> pdb=" O ARG 2 320 " (cutoff:3.500A) removed outlier: 5.318A pdb=" N LEU 2 325 " --> pdb=" O SER 2 321 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N PHE 2 326 " --> pdb=" O TYR 2 322 " (cutoff:3.500A) Proline residue: 2 327 - end of helix Processing helix chain '2' and resid 368 through 377 Processing helix chain '2' and resid 382 through 387 removed outlier: 3.730A pdb=" N ILE 2 386 " --> pdb=" O CYS 2 382 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N HIS 2 387 " --> pdb=" O PRO 2 383 " (cutoff:3.500A) No H-bonds generated for 'chain '2' and resid 382 through 387' Processing helix chain '3' and resid 18 through 29 removed outlier: 3.787A pdb=" N GLU 3 29 " --> pdb=" O GLN 3 25 " (cutoff:3.500A) Processing helix chain '3' and resid 33 through 53 removed outlier: 4.095A pdb=" N ASN 3 52 " --> pdb=" O HIS 3 48 " (cutoff:3.500A) removed outlier: 4.774A pdb=" N ARG 3 53 " --> pdb=" O LEU 3 49 " (cutoff:3.500A) Processing helix chain '3' and resid 101 through 120 removed outlier: 3.608A pdb=" N THR 3 120 " --> pdb=" O LYS 3 116 " (cutoff:3.500A) Processing helix chain '3' and resid 132 through 152 removed outlier: 5.794A pdb=" N SER 3 136 " --> pdb=" O LEU 3 132 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N VAL 3 151 " --> pdb=" O MET 3 147 " (cutoff:3.500A) removed outlier: 5.824A pdb=" N LYS 3 152 " --> pdb=" O ASN 3 148 " (cutoff:3.500A) Processing helix chain '3' and resid 173 through 188 removed outlier: 4.240A pdb=" N ASN 3 179 " --> pdb=" O MET 3 175 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N VAL 3 180 " --> pdb=" O ASN 3 176 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ASN 3 188 " --> pdb=" O ALA 3 184 " (cutoff:3.500A) Processing helix chain '3' and resid 200 through 211 removed outlier: 3.990A pdb=" N GLY 3 211 " --> pdb=" O CYS 3 207 " (cutoff:3.500A) Processing helix chain '3' and resid 222 through 230 removed outlier: 3.895A pdb=" N TRP 3 229 " --> pdb=" O GLN 3 225 " (cutoff:3.500A) Processing helix chain '3' and resid 234 through 241 removed outlier: 4.178A pdb=" N SER 3 239 " --> pdb=" O GLN 3 235 " (cutoff:3.500A) removed outlier: 5.090A pdb=" N GLN 3 240 " --> pdb=" O ASP 3 236 " (cutoff:3.500A) Processing helix chain '4' and resid 19 through 26 removed outlier: 4.689A pdb=" N LEU 4 23 " --> pdb=" O LEU 4 19 " (cutoff:3.500A) removed outlier: 5.140A pdb=" N GLY 4 25 " --> pdb=" O GLU 4 21 " (cutoff:3.500A) removed outlier: 4.264A pdb=" N LEU 4 26 " --> pdb=" O PHE 4 22 " (cutoff:3.500A) Processing helix chain '4' and resid 27 through 37 removed outlier: 3.608A pdb=" N ASP 4 32 " --> pdb=" O PRO 4 28 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N TYR 4 35 " --> pdb=" O LEU 4 31 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N GLY 4 36 " --> pdb=" O ASP 4 32 " (cutoff:3.500A) removed outlier: 5.035A pdb=" N HIS 4 37 " --> pdb=" O ARG 4 33 " (cutoff:3.500A) Processing helix chain '4' and resid 38 through 48 removed outlier: 3.774A pdb=" N GLU 4 47 " --> pdb=" O ALA 4 43 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N LEU 4 48 " --> pdb=" O VAL 4 44 " (cutoff:3.500A) Processing helix chain '4' and resid 49 through 61 removed outlier: 5.253A pdb=" N PHE 4 61 " --> pdb=" O MET 4 57 " (cutoff:3.500A) Processing helix chain '4' and resid 67 through 75 removed outlier: 3.795A pdb=" N VAL 4 71 " --> pdb=" O PRO 4 67 " (cutoff:3.500A) removed outlier: 4.636A pdb=" N VAL 4 75 " --> pdb=" O VAL 4 71 " (cutoff:3.500A) Processing helix chain '4' and resid 79 through 94 removed outlier: 3.585A pdb=" N GLU 4 84 " --> pdb=" O SER 4 80 " (cutoff:3.500A) removed outlier: 4.976A pdb=" N GLU 4 85 " --> pdb=" O LYS 4 81 " (cutoff:3.500A) removed outlier: 5.024A pdb=" N SER 4 86 " --> pdb=" O ALA 4 82 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ARG 4 94 " --> pdb=" O LEU 4 90 " (cutoff:3.500A) Processing helix chain '4' and resid 111 through 123 Processing helix chain '4' and resid 144 through 165 Processing helix chain '4' and resid 172 through 183 removed outlier: 5.860A pdb=" N ALA 4 176 " --> pdb=" O SER 4 172 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN 4 177 " --> pdb=" O GLN 4 173 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N GLY 4 183 " --> pdb=" O LEU 4 179 " (cutoff:3.500A) Processing helix chain '4' and resid 197 through 207 removed outlier: 4.120A pdb=" N LEU 4 206 " --> pdb=" O GLN 4 202 " (cutoff:3.500A) removed outlier: 5.820A pdb=" N ASP 4 207 " --> pdb=" O PHE 4 203 " (cutoff:3.500A) Processing helix chain '4' and resid 208 through 224 removed outlier: 4.041A pdb=" N THR 4 222 " --> pdb=" O GLN 4 218 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N ALA 4 223 " --> pdb=" O TYR 4 219 " (cutoff:3.500A) removed outlier: 5.478A pdb=" N GLN 4 224 " --> pdb=" O LEU 4 220 " (cutoff:3.500A) Processing helix chain '4' and resid 229 through 243 removed outlier: 3.535A pdb=" N ILE 4 233 " --> pdb=" O ASP 4 229 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N PHE 4 242 " --> pdb=" O PHE 4 238 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N SER 4 243 " --> pdb=" O GLN 4 239 " (cutoff:3.500A) Processing helix chain '4' and resid 255 through 269 Processing helix chain '4' and resid 284 through 290 removed outlier: 3.666A pdb=" N ASN 4 289 " --> pdb=" O ARG 4 285 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N LEU 4 290 " --> pdb=" O LEU 4 286 " (cutoff:3.500A) Processing helix chain '4' and resid 321 through 332 Processing helix chain '4' and resid 347 through 358 Processing helix chain '4' and resid 360 through 372 removed outlier: 4.325A pdb=" N ILE 4 364 " --> pdb=" O THR 4 360 " (cutoff:3.500A) removed outlier: 4.395A pdb=" N ILE 4 365 " --> pdb=" O ALA 4 361 " (cutoff:3.500A) Processing helix chain '4' and resid 379 through 384 removed outlier: 4.377A pdb=" N LEU 4 383 " --> pdb=" O GLN 4 379 " (cutoff:3.500A) Proline residue: 4 384 - end of helix No H-bonds generated for 'chain '4' and resid 379 through 384' Processing helix chain '4' and resid 386 through 400 removed outlier: 4.663A pdb=" N GLN 4 390 " --> pdb=" O THR 4 386 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N GLU 4 395 " --> pdb=" O ILE 4 391 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N ARG 4 398 " --> pdb=" O TRP 4 394 " (cutoff:3.500A) Processing helix chain '4' and resid 414 through 429 removed outlier: 3.542A pdb=" N PHE 4 418 " --> pdb=" O SER 4 414 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N GLU 4 419 " --> pdb=" O GLN 4 415 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N LEU 4 420 " --> pdb=" O VAL 4 416 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N LEU 4 421 " --> pdb=" O ASP 4 417 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ALA 4 423 " --> pdb=" O GLU 4 419 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N HIS 4 424 " --> pdb=" O LEU 4 420 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N ALA 4 425 " --> pdb=" O LEU 4 421 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N LEU 4 428 " --> pdb=" O HIS 4 424 " (cutoff:3.500A) Processing helix chain '4' and resid 444 through 462 removed outlier: 3.554A pdb=" N HIS 4 448 " --> pdb=" O THR 4 444 " (cutoff:3.500A) removed outlier: 5.181A pdb=" N SER 4 449 " --> pdb=" O PRO 4 445 " (cutoff:3.500A) removed outlier: 6.386A pdb=" N ASP 4 450 " --> pdb=" O ALA 4 446 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N ARG 4 453 " --> pdb=" O SER 4 449 " (cutoff:3.500A) Processing helix chain '5' and resid 13 through 27 removed outlier: 4.645A pdb=" N GLN 5 18 " --> pdb=" O PRO 5 14 " (cutoff:3.500A) removed outlier: 5.172A pdb=" N PHE 5 19 " --> pdb=" O ALA 5 15 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N LEU 5 20 " --> pdb=" O MET 5 16 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N LEU 5 21 " --> pdb=" O LYS 5 17 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N LEU 5 23 " --> pdb=" O PHE 5 19 " (cutoff:3.500A) Processing helix chain '5' and resid 49 through 58 removed outlier: 3.991A pdb=" N GLU 5 55 " --> pdb=" O ASN 5 51 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N ARG 5 56 " --> pdb=" O VAL 5 52 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N VAL 5 57 " --> pdb=" O LEU 5 53 " (cutoff:3.500A) removed outlier: 4.713A pdb=" N GLY 5 58 " --> pdb=" O GLN 5 54 " (cutoff:3.500A) Processing helix chain '6' and resid 92 through 104 Processing helix chain '6' and resid 119 through 130 removed outlier: 3.654A pdb=" N GLY 6 130 " --> pdb=" O ALA 6 126 " (cutoff:3.500A) Processing helix chain '6' and resid 132 through 144 Processing helix chain '6' and resid 149 through 160 removed outlier: 3.678A pdb=" N MET 6 153 " --> pdb=" O PRO 6 149 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N CYS 6 159 " --> pdb=" O PHE 6 155 " (cutoff:3.500A) Processing helix chain '6' and resid 182 through 191 removed outlier: 3.906A pdb=" N ASP 6 191 " --> pdb=" O HIS 6 187 " (cutoff:3.500A) Processing helix chain '6' and resid 192 through 198 Processing helix chain '6' and resid 276 through 288 Processing helix chain '6' and resid 296 through 301 removed outlier: 3.658A pdb=" N ASP 6 300 " --> pdb=" O ASP 6 296 " (cutoff:3.500A) removed outlier: 4.358A pdb=" N SER 6 301 " --> pdb=" O PHE 6 297 " (cutoff:3.500A) No H-bonds generated for 'chain '6' and resid 296 through 301' Processing helix chain '6' and resid 317 through 329 Processing helix chain '6' and resid 345 through 358 Processing helix chain '6' and resid 367 through 379 removed outlier: 4.314A pdb=" N VAL 6 371 " --> pdb=" O SER 6 367 " (cutoff:3.500A) removed outlier: 4.571A pdb=" N GLU 6 372 " --> pdb=" O ALA 6 368 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N GLN 6 377 " --> pdb=" O GLN 6 373 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N PHE 6 378 " --> pdb=" O TRP 6 374 " (cutoff:3.500A) Processing helix chain '6' and resid 421 through 434 removed outlier: 4.120A pdb=" N MET 6 427 " --> pdb=" O ALA 6 423 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N GLU 6 428 " --> pdb=" O GLU 6 424 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N TRP 6 429 " --> pdb=" O ARG 6 425 " (cutoff:3.500A) removed outlier: 5.424A pdb=" N LEU 6 430 " --> pdb=" O VAL 6 426 " (cutoff:3.500A) removed outlier: 4.948A pdb=" N LYS 6 431 " --> pdb=" O MET 6 427 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N THR 6 432 " --> pdb=" O GLU 6 428 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N GLN 6 433 " --> pdb=" O TRP 6 429 " (cutoff:3.500A) Processing helix chain '6' and resid 449 through 458 removed outlier: 6.016A pdb=" N ARG 6 453 " --> pdb=" O LYS 6 449 " (cutoff:3.500A) removed outlier: 5.010A pdb=" N VAL 6 458 " --> pdb=" O VAL 6 454 " (cutoff:3.500A) Processing helix chain '6' and resid 480 through 485 removed outlier: 3.550A pdb=" N ILE 6 484 " --> pdb=" O LEU 6 480 " (cutoff:3.500A) Processing helix chain '6' and resid 492 through 500 removed outlier: 3.872A pdb=" N ASN 6 499 " --> pdb=" O GLU 6 495 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N GLY 6 500 " --> pdb=" O LEU 6 496 " (cutoff:3.500A) Processing helix chain '6' and resid 515 through 526 removed outlier: 3.608A pdb=" N ARG 6 520 " --> pdb=" O PRO 6 516 " (cutoff:3.500A) removed outlier: 4.758A pdb=" N GLU 6 521 " --> pdb=" O GLU 6 517 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N TYR 6 522 " --> pdb=" O PHE 6 518 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N VAL 6 523 " --> pdb=" O TYR 6 519 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N ALA 6 524 " --> pdb=" O ARG 6 520 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N ILE 6 525 " --> pdb=" O GLU 6 521 " (cutoff:3.500A) removed outlier: 5.280A pdb=" N LYS 6 526 " --> pdb=" O TYR 6 522 " (cutoff:3.500A) Processing helix chain '6' and resid 527 through 537 removed outlier: 4.226A pdb=" N ILE 6 531 " --> pdb=" O THR 6 527 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N LEU 6 532 " --> pdb=" O LYS 6 528 " (cutoff:3.500A) removed outlier: 4.867A pdb=" N ASN 6 537 " --> pdb=" O LEU 6 533 " (cutoff:3.500A) Processing helix chain '6' and resid 538 through 555 removed outlier: 3.566A pdb=" N ALA 6 543 " --> pdb=" O ASN 6 539 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG 6 553 " --> pdb=" O LYS 6 549 " (cutoff:3.500A) removed outlier: 4.587A pdb=" N ARG 6 554 " --> pdb=" O PHE 6 550 " (cutoff:3.500A) Processing helix chain '6' and resid 564 through 576 removed outlier: 3.960A pdb=" N LEU 6 568 " --> pdb=" O ASN 6 564 " (cutoff:3.500A) removed outlier: 4.934A pdb=" N LYS 6 569 " --> pdb=" O VAL 6 565 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N GLU 6 570 " --> pdb=" O PHE 6 566 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N TYR 6 571 " --> pdb=" O ALA 6 567 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ALA 6 572 " --> pdb=" O LEU 6 568 " (cutoff:3.500A) removed outlier: 4.677A pdb=" N LEU 6 575 " --> pdb=" O TYR 6 571 " (cutoff:3.500A) Processing helix chain '6' and resid 585 through 598 removed outlier: 4.022A pdb=" N GLN 6 591 " --> pdb=" O GLY 6 587 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N GLN 6 594 " --> pdb=" O MET 6 590 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N PHE 6 596 " --> pdb=" O ILE 6 592 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N LYS 6 597 " --> pdb=" O LEU 6 593 " (cutoff:3.500A) Processing helix chain '6' and resid 634 through 643 removed outlier: 4.418A pdb=" N GLN 6 638 " --> pdb=" O ARG 6 634 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ARG 6 639 " --> pdb=" O GLN 6 635 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N GLY 6 641 " --> pdb=" O ALA 6 637 " (cutoff:3.500A) Processing helix chain '6' and resid 669 through 684 removed outlier: 4.361A pdb=" N LYS 6 675 " --> pdb=" O ALA 6 671 " (cutoff:3.500A) removed outlier: 4.468A pdb=" N GLN 6 677 " --> pdb=" O SER 6 673 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N ARG 6 678 " --> pdb=" O THR 6 674 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N PHE 6 679 " --> pdb=" O LYS 6 675 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N ASP 6 682 " --> pdb=" O ARG 6 678 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N GLY 6 684 " --> pdb=" O LEU 6 680 " (cutoff:3.500A) Processing helix chain '6' and resid 705 through 720 removed outlier: 4.091A pdb=" N GLN 6 709 " --> pdb=" O THR 6 705 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N GLN 6 710 " --> pdb=" O LYS 6 706 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N LEU 6 712 " --> pdb=" O GLU 6 708 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N LEU 6 713 " --> pdb=" O GLN 6 709 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N GLN 6 714 " --> pdb=" O GLN 6 710 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N LYS 6 715 " --> pdb=" O GLN 6 711 " (cutoff:3.500A) removed outlier: 3.987A pdb=" N ALA 6 718 " --> pdb=" O GLN 6 714 " (cutoff:3.500A) removed outlier: 5.558A pdb=" N THR 6 720 " --> pdb=" O VAL 6 716 " (cutoff:3.500A) Processing helix chain '6' and resid 442 through 447 Proline residue: 6 447 - end of helix Processing helix chain '7' and resid 18 through 29 removed outlier: 4.214A pdb=" N PHE 7 22 " --> pdb=" O TYR 7 18 " (cutoff:3.500A) Processing helix chain '7' and resid 47 through 61 removed outlier: 3.990A pdb=" N LEU 7 55 " --> pdb=" O SER 7 51 " (cutoff:3.500A) removed outlier: 4.644A pdb=" N ILE 7 56 " --> pdb=" O LEU 7 52 " (cutoff:3.500A) Processing helix chain '7' and resid 63 through 68 removed outlier: 4.119A pdb=" N VAL 7 67 " --> pdb=" O TYR 7 63 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N THR 7 68 " --> pdb=" O PRO 7 64 " (cutoff:3.500A) No H-bonds generated for 'chain '7' and resid 63 through 68' Processing helix chain '7' and resid 76 through 99 removed outlier: 3.557A pdb=" N GLY 7 99 " --> pdb=" O GLU 7 95 " (cutoff:3.500A) Processing helix chain '7' and resid 111 through 116 removed outlier: 3.792A pdb=" N CYS 7 116 " --> pdb=" O ARG 7 112 " (cutoff:3.500A) Processing helix chain '7' and resid 118 through 124 Proline residue: 7 123 - end of helix Processing helix chain '7' and resid 126 through 138 Processing helix chain '7' and resid 139 through 149 removed outlier: 4.162A pdb=" N ARG 7 143 " --> pdb=" O ALA 7 139 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ALA 7 144 " --> pdb=" O SER 7 140 " (cutoff:3.500A) Processing helix chain '7' and resid 155 through 164 removed outlier: 6.491A pdb=" N GLU 7 159 " --> pdb=" O CYS 7 155 " (cutoff:3.500A) Processing helix chain '7' and resid 176 through 188 removed outlier: 3.532A pdb=" N GLN 7 187 " --> pdb=" O LEU 7 183 " (cutoff:3.500A) Processing helix chain '7' and resid 190 through 199 Processing helix chain '7' and resid 208 through 214 removed outlier: 3.759A pdb=" N LEU 7 212 " --> pdb=" O SER 7 208 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N ASP 7 214 " --> pdb=" O HIS 7 210 " (cutoff:3.500A) Processing helix chain '7' and resid 222 through 229 removed outlier: 4.422A pdb=" N LYS 7 228 " --> pdb=" O GLU 7 224 " (cutoff:3.500A) Processing helix chain '7' and resid 238 through 248 Processing helix chain '7' and resid 252 through 277 Processing helix chain '7' and resid 278 through 290 Processing helix chain '7' and resid 325 through 346 removed outlier: 4.380A pdb=" N VAL 7 346 " --> pdb=" O TRP 7 342 " (cutoff:3.500A) Processing helix chain '7' and resid 353 through 364 Processing helix chain '7' and resid 368 through 387 removed outlier: 3.696A pdb=" N LEU 7 372 " --> pdb=" O GLN 7 368 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N CYS 7 375 " --> pdb=" O PRO 7 371 " (cutoff:3.500A) removed outlier: 5.644A pdb=" N ALA 7 376 " --> pdb=" O LEU 7 372 " (cutoff:3.500A) removed outlier: 5.350A pdb=" N GLU 7 377 " --> pdb=" O ARG 7 373 " (cutoff:3.500A) removed outlier: 4.635A pdb=" N GLU 7 387 " --> pdb=" O LEU 7 383 " (cutoff:3.500A) Processing helix chain '7' and resid 390 through 410 removed outlier: 4.216A pdb=" N PHE 7 394 " --> pdb=" O ASP 7 390 " (cutoff:3.500A) Proline residue: 7 396 - end of helix Processing helix chain '7' and resid 439 through 451 removed outlier: 4.881A pdb=" N ALA 7 443 " --> pdb=" O ASP 7 439 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE 7 444 " --> pdb=" O ALA 7 440 " (cutoff:3.500A) Proline residue: 7 446 - end of helix Processing helix chain '7' and resid 464 through 472 Proline residue: 7 468 - end of helix removed outlier: 3.901A pdb=" N ASP 7 472 " --> pdb=" O PRO 7 468 " (cutoff:3.500A) Processing helix chain '7' and resid 513 through 531 Processing helix chain '7' and resid 541 through 556 removed outlier: 3.760A pdb=" N TYR 7 553 " --> pdb=" O VAL 7 549 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N GLN 7 555 " --> pdb=" O SER 7 551 " (cutoff:3.500A) removed outlier: 4.936A pdb=" N GLY 7 556 " --> pdb=" O TRP 7 552 " (cutoff:3.500A) Processing helix chain '7' and resid 557 through 565 Processing helix chain '7' and resid 573 through 591 removed outlier: 3.609A pdb=" N THR 7 577 " --> pdb=" O ASP 7 573 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N SER 7 578 " --> pdb=" O GLY 7 574 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N CYS 7 588 " --> pdb=" O TYR 7 584 " (cutoff:3.500A) Processing helix chain '7' and resid 602 through 607 removed outlier: 3.939A pdb=" N GLU 7 606 " --> pdb=" O GLY 7 602 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N GLY 7 607 " --> pdb=" O LYS 7 603 " (cutoff:3.500A) No H-bonds generated for 'chain '7' and resid 602 through 607' Processing helix chain '7' and resid 611 through 616 removed outlier: 4.808A pdb=" N GLY 7 615 " --> pdb=" O VAL 7 611 " (cutoff:3.500A) removed outlier: 5.551A pdb=" N ARG 7 616 " --> pdb=" O HIS 7 612 " (cutoff:3.500A) No H-bonds generated for 'chain '7' and resid 611 through 616' Processing helix chain '7' and resid 630 through 643 removed outlier: 5.536A pdb=" N LYS 7 634 " --> pdb=" O SER 7 630 " (cutoff:3.500A) Processing helix chain '7' and resid 647 through 666 removed outlier: 3.643A pdb=" N THR 7 653 " --> pdb=" O ASN 7 649 " (cutoff:3.500A) removed outlier: 4.394A pdb=" N ARG 7 666 " --> pdb=" O GLN 7 662 " (cutoff:3.500A) Processing helix chain '7' and resid 682 through 687 removed outlier: 4.398A pdb=" N ARG 7 686 " --> pdb=" O LYS 7 682 " (cutoff:3.500A) removed outlier: 5.448A pdb=" N GLY 7 687 " --> pdb=" O ARG 7 683 " (cutoff:3.500A) No H-bonds generated for 'chain '7' and resid 682 through 687' Processing helix chain '7' and resid 688 through 694 removed outlier: 3.811A pdb=" N LEU 7 693 " --> pdb=" O LYS 7 689 " (cutoff:3.500A) Proline residue: 7 694 - end of helix Processing helix chain '7' and resid 695 through 702 removed outlier: 4.983A pdb=" N HIS 7 700 " --> pdb=" O TRP 7 696 " (cutoff:3.500A) removed outlier: 5.571A pdb=" N THR 7 702 " --> pdb=" O GLN 7 698 " (cutoff:3.500A) Processing helix chain '7' and resid 709 through 726 removed outlier: 4.815A pdb=" N GLN 7 726 " --> pdb=" O ARG 7 722 " (cutoff:3.500A) Processing helix chain '7' and resid 729 through 734 removed outlier: 4.172A pdb=" N GLN 7 733 " --> pdb=" O HIS 7 729 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N LEU 7 734 " --> pdb=" O ARG 7 730 " (cutoff:3.500A) No H-bonds generated for 'chain '7' and resid 729 through 734' Processing helix chain '8' and resid 56 through 70 removed outlier: 3.870A pdb=" N LEU 8 69 " --> pdb=" O LEU 8 65 " (cutoff:3.500A) removed outlier: 5.831A pdb=" N SER 8 70 " --> pdb=" O LEU 8 66 " (cutoff:3.500A) Processing helix chain '8' and resid 97 through 104 removed outlier: 4.273A pdb=" N ASP 8 104 " --> pdb=" O VAL 8 100 " (cutoff:3.500A) Processing helix chain '8' and resid 110 through 132 removed outlier: 3.517A pdb=" N HIS 8 131 " --> pdb=" O TYR 8 127 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N TRP 8 132 " --> pdb=" O LEU 8 128 " (cutoff:3.500A) Processing helix chain '8' and resid 180 through 186 removed outlier: 3.716A pdb=" N LEU 8 184 " --> pdb=" O ALA 8 180 " (cutoff:3.500A) Processing helix chain '8' and resid 192 through 209 removed outlier: 3.952A pdb=" N MET 8 196 " --> pdb=" O VAL 8 192 " (cutoff:3.500A) Processing helix chain '8' and resid 218 through 229 removed outlier: 5.921A pdb=" N LEU 8 222 " --> pdb=" O ASP 8 218 " (cutoff:3.500A) removed outlier: 4.866A pdb=" N THR 8 223 " --> pdb=" O LEU 8 219 " (cutoff:3.500A) Processing helix chain '8' and resid 233 through 238 Proline residue: 8 238 - end of helix Processing helix chain '8' and resid 256 through 262 removed outlier: 4.002A pdb=" N PHE 8 261 " --> pdb=" O LEU 8 257 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N SER 8 262 " --> pdb=" O HIS 8 258 " (cutoff:3.500A) Processing helix chain '8' and resid 265 through 277 removed outlier: 4.073A pdb=" N LEU 8 269 " --> pdb=" O GLY 8 265 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N LEU 8 277 " --> pdb=" O GLN 8 273 " (cutoff:3.500A) Processing helix chain '8' and resid 279 through 284 removed outlier: 6.795A pdb=" N ILE 8 284 " --> pdb=" O PRO 8 280 " (cutoff:3.500A) Processing helix chain '8' and resid 285 through 293 removed outlier: 3.637A pdb=" N ALA 8 289 " --> pdb=" O THR 8 285 " (cutoff:3.500A) removed outlier: 4.765A pdb=" N MET 8 292 " --> pdb=" O GLN 8 288 " (cutoff:3.500A) removed outlier: 6.127A pdb=" N LYS 8 293 " --> pdb=" O ALA 8 289 " (cutoff:3.500A) Processing helix chain '9' and resid 7 through 12 removed outlier: 3.768A pdb=" N TRP 9 11 " --> pdb=" O GLN 9 7 " (cutoff:3.500A) removed outlier: 4.824A pdb=" N THR 9 12 " --> pdb=" O LYS 9 8 " (cutoff:3.500A) No H-bonds generated for 'chain '9' and resid 7 through 12' Processing helix chain '9' and resid 15 through 38 removed outlier: 4.317A pdb=" N LEU 9 19 " --> pdb=" O SER 9 15 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N ALA 9 20 " --> pdb=" O GLU 9 16 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N GLY 9 38 " --> pdb=" O ALA 9 34 " (cutoff:3.500A) Processing helix chain '9' and resid 49 through 71 removed outlier: 4.588A pdb=" N MET 9 54 " --> pdb=" O PRO 9 50 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N VAL 9 70 " --> pdb=" O GLU 9 66 " (cutoff:3.500A) Processing helix chain '9' and resid 76 through 94 removed outlier: 3.911A pdb=" N VAL 9 80 " --> pdb=" O PRO 9 76 " (cutoff:3.500A) Processing helix chain '9' and resid 95 through 100 removed outlier: 3.915A pdb=" N TYR 9 99 " --> pdb=" O SER 9 95 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N HIS 9 100 " --> pdb=" O VAL 9 96 " (cutoff:3.500A) No H-bonds generated for 'chain '9' and resid 95 through 100' Processing helix chain '9' and resid 101 through 116 Processing helix chain '9' and resid 121 through 129 removed outlier: 4.390A pdb=" N LEU 9 129 " --> pdb=" O PHE 9 125 " (cutoff:3.500A) Processing helix chain '9' and resid 133 through 154 Processing helix chain '9' and resid 163 through 178 removed outlier: 3.864A pdb=" N THR 9 176 " --> pdb=" O ILE 9 172 " (cutoff:3.500A) removed outlier: 4.539A pdb=" N ARG 9 177 " --> pdb=" O ASP 9 173 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N TYR 9 178 " --> pdb=" O LEU 9 174 " (cutoff:3.500A) Processing helix chain '9' and resid 186 through 202 removed outlier: 3.685A pdb=" N THR 9 190 " --> pdb=" O ILE 9 186 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ASP 9 193 " --> pdb=" O LYS 9 189 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N ARG 9 197 " --> pdb=" O ASP 9 193 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N LEU 9 200 " --> pdb=" O ASN 9 196 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N THR 9 201 " --> pdb=" O ARG 9 197 " (cutoff:3.500A) removed outlier: 5.123A pdb=" N ASP 9 202 " --> pdb=" O ILE 9 198 " (cutoff:3.500A) Processing helix chain '9' and resid 208 through 225 removed outlier: 3.841A pdb=" N ALA 9 224 " --> pdb=" O SER 9 220 " (cutoff:3.500A) Processing helix chain '9' and resid 228 through 237 removed outlier: 3.752A pdb=" N MET 9 237 " --> pdb=" O SER 9 233 " (cutoff:3.500A) Processing helix chain '9' and resid 241 through 262 removed outlier: 4.150A pdb=" N LEU 9 245 " --> pdb=" O ASN 9 241 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N TYR 9 262 " --> pdb=" O LEU 9 258 " (cutoff:3.500A) Processing helix chain '9' and resid 267 through 284 removed outlier: 4.443A pdb=" N ALA 9 271 " --> pdb=" O SER 9 267 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ALA 9 283 " --> pdb=" O ARG 9 279 " (cutoff:3.500A) removed outlier: 5.456A pdb=" N GLU 9 284 " --> pdb=" O CYS 9 280 " (cutoff:3.500A) Processing helix chain 'A' and resid 346 through 354 Processing helix chain 'A' and resid 398 through 403 removed outlier: 3.959A pdb=" N PHE A 402 " --> pdb=" O ALA A 398 " (cutoff:3.500A) Processing helix chain 'A' and resid 409 through 415 removed outlier: 5.546A pdb=" N ILE A 415 " --> pdb=" O GLU A 411 " (cutoff:3.500A) Processing helix chain 'A' and resid 472 through 477 Processing helix chain 'A' and resid 479 through 485 removed outlier: 3.665A pdb=" N ASN A 483 " --> pdb=" O ARG A 479 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ILE A 484 " --> pdb=" O TRP A 480 " (cutoff:3.500A) removed outlier: 5.409A pdb=" N ILE A 485 " --> pdb=" O GLU A 481 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 479 through 485' Processing helix chain 'A' and resid 569 through 574 Processing helix chain 'A' and resid 592 through 598 Processing helix chain 'A' and resid 608 through 615 removed outlier: 3.633A pdb=" N PHE A 615 " --> pdb=" O LYS A 611 " (cutoff:3.500A) Processing helix chain 'A' and resid 639 through 658 removed outlier: 4.834A pdb=" N ILE A 643 " --> pdb=" O LEU A 639 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N GLY A 658 " --> pdb=" O ARG A 654 " (cutoff:3.500A) Processing helix chain 'A' and resid 667 through 672 removed outlier: 4.116A pdb=" N LEU A 671 " --> pdb=" O THR A 667 " (cutoff:3.500A) removed outlier: 4.221A pdb=" N THR A 672 " --> pdb=" O PRO A 668 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 667 through 672' Processing helix chain 'A' and resid 796 through 819 removed outlier: 5.894A pdb=" N LYS A 819 " --> pdb=" O PHE A 815 " (cutoff:3.500A) Processing helix chain 'A' and resid 826 through 835 removed outlier: 3.977A pdb=" N ILE A 830 " --> pdb=" O ARG A 826 " (cutoff:3.500A) Proline residue: A 835 - end of helix Processing helix chain 'A' and resid 838 through 850 removed outlier: 3.626A pdb=" N ILE A 842 " --> pdb=" O SER A 838 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N LEU A 848 " --> pdb=" O LYS A 844 " (cutoff:3.500A) removed outlier: 5.224A pdb=" N CYS A 849 " --> pdb=" O ARG A 845 " (cutoff:3.500A) Processing helix chain 'A' and resid 872 through 902 removed outlier: 3.854A pdb=" N VAL A 880 " --> pdb=" O ILE A 876 " (cutoff:3.500A) removed outlier: 4.514A pdb=" N SER A 881 " --> pdb=" O ARG A 877 " (cutoff:3.500A) Proline residue: A 882 - end of helix removed outlier: 3.771A pdb=" N GLY A 902 " --> pdb=" O LEU A 898 " (cutoff:3.500A) Processing helix chain 'A' and resid 924 through 931 Proline residue: A 931 - end of helix Processing helix chain 'A' and resid 932 through 944 Processing helix chain 'A' and resid 1055 through 1079 Processing helix chain 'A' and resid 1187 through 1205 removed outlier: 3.510A pdb=" N PHE A1205 " --> pdb=" O LYS A1201 " (cutoff:3.500A) Processing helix chain 'A' and resid 599 through 604 Proline residue: A 604 - end of helix No H-bonds generated for 'chain 'A' and resid 599 through 604' Processing helix chain 'B' and resid 88 through 93 removed outlier: 4.933A pdb=" N GLU B 92 " --> pdb=" O ASP B 88 " (cutoff:3.500A) removed outlier: 4.194A pdb=" N VAL B 93 " --> pdb=" O PRO B 89 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 88 through 93' Processing helix chain 'B' and resid 102 through 118 removed outlier: 3.737A pdb=" N PHE B 106 " --> pdb=" O ASN B 102 " (cutoff:3.500A) Processing helix chain 'B' and resid 132 through 139 removed outlier: 4.734A pdb=" N LYS B 136 " --> pdb=" O SER B 132 " (cutoff:3.500A) removed outlier: 4.729A pdb=" N HIS B 137 " --> pdb=" O GLU B 133 " (cutoff:3.500A) Processing helix chain 'B' and resid 169 through 174 Processing helix chain 'B' and resid 185 through 190 removed outlier: 4.787A pdb=" N TRP B 189 " --> pdb=" O SER B 185 " (cutoff:3.500A) Processing helix chain 'B' and resid 273 through 296 removed outlier: 3.719A pdb=" N SER B 282 " --> pdb=" O LYS B 278 " (cutoff:3.500A) removed outlier: 5.014A pdb=" N TYR B 283 " --> pdb=" O HIS B 279 " (cutoff:3.500A) removed outlier: 5.421A pdb=" N LEU B 284 " --> pdb=" O THR B 280 " (cutoff:3.500A) removed outlier: 5.496A pdb=" N HIS B 285 " --> pdb=" O THR B 281 " (cutoff:3.500A) removed outlier: 5.855A pdb=" N GLU B 286 " --> pdb=" O SER B 282 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N VAL B 287 " --> pdb=" O TYR B 283 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N LEU B 295 " --> pdb=" O TYR B 291 " (cutoff:3.500A) removed outlier: 4.606A pdb=" N THR B 296 " --> pdb=" O GLU B 292 " (cutoff:3.500A) Processing helix chain 'B' and resid 336 through 356 Proline residue: B 340 - end of helix Processing helix chain 'B' and resid 366 through 386 removed outlier: 4.084A pdb=" N LEU B 370 " --> pdb=" O ASP B 366 " (cutoff:3.500A) Processing helix chain 'B' and resid 387 through 409 removed outlier: 4.012A pdb=" N LEU B 407 " --> pdb=" O VAL B 403 " (cutoff:3.500A) Processing helix chain 'B' and resid 437 through 442 removed outlier: 3.846A pdb=" N LEU B 441 " --> pdb=" O HIS B 437 " (cutoff:3.500A) removed outlier: 6.065A pdb=" N SER B 442 " --> pdb=" O PRO B 438 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 437 through 442' Processing helix chain 'B' and resid 443 through 465 removed outlier: 3.790A pdb=" N SER B 465 " --> pdb=" O GLU B 461 " (cutoff:3.500A) Processing helix chain 'B' and resid 466 through 486 removed outlier: 3.978A pdb=" N SER B 485 " --> pdb=" O SER B 481 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N GLN B 486 " --> pdb=" O THR B 482 " (cutoff:3.500A) Processing helix chain 'B' and resid 489 through 498 removed outlier: 6.244A pdb=" N TRP B 493 " --> pdb=" O GLN B 489 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N SER B 494 " --> pdb=" O SER B 490 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N GLN B 495 " --> pdb=" O HIS B 491 " (cutoff:3.500A) removed outlier: 4.857A pdb=" N MET B 496 " --> pdb=" O MET B 492 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N LEU B 497 " --> pdb=" O TRP B 493 " (cutoff:3.500A) removed outlier: 5.686A pdb=" N VAL B 498 " --> pdb=" O SER B 494 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 489 through 498' Processing helix chain 'B' and resid 499 through 512 Processing helix chain 'B' and resid 515 through 523 Processing helix chain 'B' and resid 595 through 601 removed outlier: 3.819A pdb=" N ASN B 599 " --> pdb=" O LYS B 595 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N LYS B 600 " --> pdb=" O SER B 596 " (cutoff:3.500A) removed outlier: 4.735A pdb=" N LYS B 601 " --> pdb=" O ARG B 597 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 595 through 601' Processing helix chain 'B' and resid 645 through 655 Processing helix chain 'B' and resid 658 through 673 removed outlier: 3.803A pdb=" N GLU B 670 " --> pdb=" O ILE B 666 " (cutoff:3.500A) removed outlier: 5.168A pdb=" N LYS B 671 " --> pdb=" O LEU B 667 " (cutoff:3.500A) removed outlier: 4.410A pdb=" N PHE B 672 " --> pdb=" O ALA B 668 " (cutoff:3.500A) Proline residue: B 673 - end of helix Processing helix chain 'B' and resid 674 through 688 removed outlier: 3.510A pdb=" N GLN B 687 " --> pdb=" O ASP B 683 " (cutoff:3.500A) removed outlier: 5.411A pdb=" N GLU B 688 " --> pdb=" O ILE B 684 " (cutoff:3.500A) Processing helix chain 'B' and resid 691 through 710 removed outlier: 3.546A pdb=" N ARG B 695 " --> pdb=" O PHE B 691 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N SER B 697 " --> pdb=" O ARG B 693 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N PHE B 700 " --> pdb=" O MET B 696 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N VAL B 710 " --> pdb=" O ALA B 706 " (cutoff:3.500A) Processing helix chain 'B' and resid 719 through 727 Processing helix chain 'B' and resid 743 through 760 removed outlier: 5.886A pdb=" N TYR B 747 " --> pdb=" O SER B 743 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N PHE B 748 " --> pdb=" O PHE B 744 " (cutoff:3.500A) Proline residue: B 754 - end of helix removed outlier: 4.182A pdb=" N LEU B 759 " --> pdb=" O VAL B 755 " (cutoff:3.500A) removed outlier: 4.278A pdb=" N LEU B 760 " --> pdb=" O ALA B 756 " (cutoff:3.500A) Processing helix chain 'B' and resid 768 through 782 removed outlier: 3.534A pdb=" N THR B 773 " --> pdb=" O LYS B 769 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ASN B 782 " --> pdb=" O LEU B 778 " (cutoff:3.500A) Processing helix chain 'B' and resid 791 through 806 removed outlier: 3.506A pdb=" N SER B 805 " --> pdb=" O ALA B 801 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N VAL B 806 " --> pdb=" O LEU B 802 " (cutoff:3.500A) Processing helix chain 'B' and resid 823 through 843 removed outlier: 4.203A pdb=" N LEU B 828 " --> pdb=" O PRO B 824 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ILE B 829 " --> pdb=" O ASP B 825 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N LEU B 842 " --> pdb=" O ASN B 838 " (cutoff:3.500A) Processing helix chain 'B' and resid 848 through 865 removed outlier: 4.498A pdb=" N GLY B 865 " --> pdb=" O LEU B 861 " (cutoff:3.500A) Processing helix chain 'B' and resid 871 through 879 removed outlier: 4.187A pdb=" N GLU B 879 " --> pdb=" O LYS B 875 " (cutoff:3.500A) Processing helix chain 'B' and resid 883 through 902 removed outlier: 3.573A pdb=" N ARG B 902 " --> pdb=" O THR B 898 " (cutoff:3.500A) Processing helix chain 'B' and resid 903 through 917 removed outlier: 3.527A pdb=" N LEU B 907 " --> pdb=" O SER B 903 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N ASP B 917 " --> pdb=" O MET B 913 " (cutoff:3.500A) Processing helix chain 'B' and resid 919 through 934 Proline residue: B 934 - end of helix Processing helix chain 'B' and resid 946 through 959 removed outlier: 3.560A pdb=" N VAL B 950 " --> pdb=" O ASN B 946 " (cutoff:3.500A) Processing helix chain 'B' and resid 964 through 979 removed outlier: 6.181A pdb=" N ARG B 968 " --> pdb=" O ASP B 964 " (cutoff:3.500A) removed outlier: 4.197A pdb=" N CYS B 969 " --> pdb=" O TRP B 965 " (cutoff:3.500A) Processing helix chain 'D' and resid 876 through 889 removed outlier: 4.422A pdb=" N ARG D 880 " --> pdb=" O ALA D 876 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N ILE D 885 " --> pdb=" O ARG D 881 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LYS D 888 " --> pdb=" O GLU D 884 " (cutoff:3.500A) Processing helix chain 'D' and resid 897 through 932 removed outlier: 6.330A pdb=" N TYR D 901 " --> pdb=" O ASP D 897 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ASN D 912 " --> pdb=" O GLN D 908 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LYS D 916 " --> pdb=" O ASN D 912 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N THR D 920 " --> pdb=" O LYS D 916 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLN D 923 " --> pdb=" O GLU D 919 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N LYS D 924 " --> pdb=" O THR D 920 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N ASN D 925 " --> pdb=" O ALA D 921 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N PHE D 926 " --> pdb=" O GLN D 922 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N SER D 927 " --> pdb=" O GLN D 923 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N TYR D 928 " --> pdb=" O LYS D 924 " (cutoff:3.500A) removed outlier: 8.600A pdb=" N LYS D 929 " --> pdb=" O ASN D 925 " (cutoff:3.500A) removed outlier: 7.688A pdb=" N ASP D 930 " --> pdb=" O PHE D 926 " (cutoff:3.500A) removed outlier: 4.447A pdb=" N ASP D 931 " --> pdb=" O SER D 927 " (cutoff:3.500A) removed outlier: 4.881A pdb=" N ASP D 932 " --> pdb=" O TYR D 928 " (cutoff:3.500A) Processing helix chain 'D' and resid 939 through 966 removed outlier: 4.328A pdb=" N GLN D 943 " --> pdb=" O ASP D 939 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N GLN D 952 " --> pdb=" O GLU D 948 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N LYS D 958 " --> pdb=" O GLU D 954 " (cutoff:3.500A) Processing helix chain 'D' and resid 981 through 1009 removed outlier: 3.672A pdb=" N GLN D 994 " --> pdb=" O GLU D 990 " (cutoff:3.500A) removed outlier: 4.515A pdb=" N GLU D 995 " --> pdb=" O MET D 991 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N LEU D 996 " --> pdb=" O GLN D 992 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N ASP D1003 " --> pdb=" O MET D 999 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N ALA D1004 " --> pdb=" O ARG D1000 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ASN D1005 " --> pdb=" O GLN D1001 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU D1006 " --> pdb=" O ARG D1002 " (cutoff:3.500A) Processing helix chain 'D' and resid 1059 through 1071 removed outlier: 3.622A pdb=" N LEU D1063 " --> pdb=" O ASN D1059 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N CYS D1066 " --> pdb=" O ASP D1062 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N ASN D1069 " --> pdb=" O PHE D1065 " (cutoff:3.500A) removed outlier: 4.582A pdb=" N GLU D1070 " --> pdb=" O CYS D1066 " (cutoff:3.500A) removed outlier: 5.513A pdb=" N ARG D1071 " --> pdb=" O LEU D1067 " (cutoff:3.500A) Processing helix chain 'D' and resid 1076 through 1085 removed outlier: 4.427A pdb=" N LEU D1084 " --> pdb=" O TYR D1080 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N LYS D1085 " --> pdb=" O LYS D1081 " (cutoff:3.500A) Processing helix chain 'E' and resid 210 through 228 removed outlier: 3.995A pdb=" N TYR E 214 " --> pdb=" O ASP E 210 " (cutoff:3.500A) removed outlier: 5.011A pdb=" N GLU E 215 " --> pdb=" O PRO E 211 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLU E 216 " --> pdb=" O THR E 212 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N SER E 219 " --> pdb=" O GLU E 215 " (cutoff:3.500A) Processing helix chain 'E' and resid 229 through 255 removed outlier: 3.812A pdb=" N ALA E 234 " --> pdb=" O ASP E 230 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N GLU E 235 " --> pdb=" O CYS E 231 " (cutoff:3.500A) removed outlier: 4.606A pdb=" N GLN E 238 " --> pdb=" O ALA E 234 " (cutoff:3.500A) removed outlier: 5.121A pdb=" N LEU E 239 " --> pdb=" O GLU E 235 " (cutoff:3.500A) removed outlier: 4.831A pdb=" N PHE E 240 " --> pdb=" O LEU E 236 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N TYR E 241 " --> pdb=" O SER E 237 " (cutoff:3.500A) Proline residue: E 242 - end of helix Processing helix chain 'E' and resid 256 through 268 removed outlier: 3.751A pdb=" N SER E 262 " --> pdb=" O ASN E 258 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N PHE E 263 " --> pdb=" O GLU E 259 " (cutoff:3.500A) Processing helix chain 'E' and resid 275 through 286 removed outlier: 3.657A pdb=" N ARG E 280 " --> pdb=" O GLN E 276 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N VAL E 281 " --> pdb=" O ASP E 277 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N LEU E 282 " --> pdb=" O ASP E 278 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N SER E 284 " --> pdb=" O ARG E 280 " (cutoff:3.500A) removed outlier: 4.881A pdb=" N THR E 286 " --> pdb=" O LEU E 282 " (cutoff:3.500A) Processing helix chain 'E' and resid 287 through 295 removed outlier: 3.802A pdb=" N MET E 291 " --> pdb=" O LYS E 287 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N GLY E 293 " --> pdb=" O GLU E 289 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N ASN E 294 " --> pdb=" O HIS E 290 " (cutoff:3.500A) removed outlier: 4.510A pdb=" N GLU E 295 " --> pdb=" O MET E 291 " (cutoff:3.500A) Processing helix chain 'E' and resid 296 through 303 removed outlier: 3.709A pdb=" N THR E 302 " --> pdb=" O LEU E 298 " (cutoff:3.500A) Processing helix chain 'E' and resid 310 through 322 removed outlier: 4.309A pdb=" N LEU E 316 " --> pdb=" O ASP E 312 " (cutoff:3.500A) Processing helix chain 'E' and resid 326 through 336 removed outlier: 5.455A pdb=" N TRP E 330 " --> pdb=" O ASN E 326 " (cutoff:3.500A) removed outlier: 4.466A pdb=" N ASN E 331 " --> pdb=" O ASN E 327 " (cutoff:3.500A) Processing helix chain 'E' and resid 348 through 356 removed outlier: 3.904A pdb=" N ALA E 354 " --> pdb=" O GLN E 350 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N MET E 355 " --> pdb=" O GLN E 351 " (cutoff:3.500A) Processing helix chain 'E' and resid 364 through 370 removed outlier: 3.836A pdb=" N ASN E 368 " --> pdb=" O LYS E 364 " (cutoff:3.500A) removed outlier: 4.983A pdb=" N SER E 370 " --> pdb=" O GLU E 366 " (cutoff:3.500A) Processing helix chain 'E' and resid 423 through 428 removed outlier: 4.693A pdb=" N ILE E 427 " --> pdb=" O PRO E 423 " (cutoff:3.500A) Proline residue: E 428 - end of helix No H-bonds generated for 'chain 'E' and resid 423 through 428' Processing helix chain 'E' and resid 433 through 451 removed outlier: 3.555A pdb=" N LYS E 437 " --> pdb=" O LYS E 433 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LYS E 440 " --> pdb=" O ASP E 436 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ILE E 441 " --> pdb=" O LYS E 437 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N MET E 442 " --> pdb=" O LEU E 438 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N LYS E 445 " --> pdb=" O ILE E 441 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLU E 446 " --> pdb=" O MET E 442 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N LYS E 449 " --> pdb=" O LYS E 445 " (cutoff:3.500A) removed outlier: 4.879A pdb=" N VAL E 451 " --> pdb=" O THR E 447 " (cutoff:3.500A) Processing helix chain 'E' and resid 509 through 517 removed outlier: 3.932A pdb=" N LEU E 513 " --> pdb=" O GLN E 509 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N SER E 514 " --> pdb=" O ALA E 510 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N LEU E 515 " --> pdb=" O SER E 511 " (cutoff:3.500A) removed outlier: 5.033A pdb=" N ASP E 517 " --> pdb=" O LEU E 513 " (cutoff:3.500A) Processing helix chain 'E' and resid 522 through 529 removed outlier: 3.631A pdb=" N MET E 528 " --> pdb=" O LEU E 524 " (cutoff:3.500A) removed outlier: 5.371A pdb=" N ASP E 529 " --> pdb=" O GLU E 525 " (cutoff:3.500A) Processing helix chain 'E' and resid 739 through 745 removed outlier: 4.761A pdb=" N PHE E 744 " --> pdb=" O ALA E 740 " (cutoff:3.500A) Processing helix chain 'E' and resid 764 through 769 Processing helix chain 'F' and resid 15 through 27 removed outlier: 3.751A pdb=" N MET F 19 " --> pdb=" O PRO F 15 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N VAL F 21 " --> pdb=" O GLU F 17 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N MET F 26 " --> pdb=" O VAL F 22 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N GLY F 27 " --> pdb=" O ALA F 23 " (cutoff:3.500A) Processing helix chain 'F' and resid 32 through 62 removed outlier: 3.558A pdb=" N LEU F 39 " --> pdb=" O THR F 35 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N THR F 40 " --> pdb=" O CYS F 36 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N GLU F 42 " --> pdb=" O LEU F 38 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N SER F 44 " --> pdb=" O THR F 40 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N LYS F 56 " --> pdb=" O GLN F 52 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N PHE F 57 " --> pdb=" O ASP F 53 " (cutoff:3.500A) Processing helix chain 'F' and resid 69 through 79 Processing helix chain 'F' and resid 113 through 121 Proline residue: F 121 - end of helix Processing helix chain 'F' and resid 217 through 233 removed outlier: 4.866A pdb=" N GLY F 233 " --> pdb=" O GLU F 229 " (cutoff:3.500A) Processing helix chain 'F' and resid 235 through 249 Processing helix chain 'F' and resid 255 through 274 removed outlier: 4.048A pdb=" N VAL F 272 " --> pdb=" O ARG F 268 " (cutoff:3.500A) removed outlier: 4.784A pdb=" N GLN F 273 " --> pdb=" O VAL F 269 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N ASN F 274 " --> pdb=" O ASN F 270 " (cutoff:3.500A) Processing helix chain 'F' and resid 275 through 292 removed outlier: 4.037A pdb=" N ASN F 292 " --> pdb=" O ALA F 288 " (cutoff:3.500A) Processing helix chain 'F' and resid 297 through 314 removed outlier: 5.371A pdb=" N HIS F 302 " --> pdb=" O GLU F 298 " (cutoff:3.500A) removed outlier: 6.035A pdb=" N GLU F 303 " --> pdb=" O LYS F 299 " (cutoff:3.500A) Proline residue: F 306 - end of helix Processing helix chain 'F' and resid 319 through 345 removed outlier: 3.968A pdb=" N VAL F 323 " --> pdb=" O LEU F 319 " (cutoff:3.500A) removed outlier: 4.547A pdb=" N ASN F 325 " --> pdb=" O PRO F 321 " (cutoff:3.500A) removed outlier: 5.374A pdb=" N HIS F 326 " --> pdb=" O ASP F 322 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N SER F 345 " --> pdb=" O CYS F 341 " (cutoff:3.500A) Processing helix chain 'F' and resid 351 through 365 removed outlier: 3.502A pdb=" N ASP F 365 " --> pdb=" O LYS F 361 " (cutoff:3.500A) Processing helix chain 'F' and resid 369 through 383 removed outlier: 4.187A pdb=" N LEU F 383 " --> pdb=" O GLY F 379 " (cutoff:3.500A) Processing helix chain 'F' and resid 384 through 391 removed outlier: 4.250A pdb=" N ILE F 388 " --> pdb=" O GLY F 384 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N LYS F 389 " --> pdb=" O HIS F 385 " (cutoff:3.500A) Processing helix chain 'F' and resid 395 through 409 removed outlier: 5.109A pdb=" N GLY F 409 " --> pdb=" O SER F 405 " (cutoff:3.500A) Processing helix chain 'F' and resid 415 through 438 Proline residue: F 433 - end of helix Processing helix chain 'F' and resid 446 through 452 removed outlier: 4.506A pdb=" N ALA F 450 " --> pdb=" O ASP F 446 " (cutoff:3.500A) removed outlier: 4.415A pdb=" N GLU F 451 " --> pdb=" O ALA F 447 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N PHE F 452 " --> pdb=" O TYR F 448 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 446 through 452' Processing helix chain 'F' and resid 456 through 473 Processing helix chain 'G' and resid 21 through 35 Processing helix chain 'G' and resid 36 through 44 removed outlier: 4.786A pdb=" N LYS G 40 " --> pdb=" O HIS G 36 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ASP G 41 " --> pdb=" O VAL G 37 " (cutoff:3.500A) removed outlier: 4.905A pdb=" N THR G 44 " --> pdb=" O LYS G 40 " (cutoff:3.500A) Processing helix chain 'G' and resid 127 through 132 removed outlier: 3.537A pdb=" N ILE G 131 " --> pdb=" O GLU G 127 " (cutoff:3.500A) removed outlier: 5.460A pdb=" N TRP G 132 " --> pdb=" O LYS G 128 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 127 through 132' Processing helix chain 'G' and resid 161 through 177 removed outlier: 3.508A pdb=" N THR G 172 " --> pdb=" O ARG G 168 " (cutoff:3.500A) removed outlier: 5.029A pdb=" N VAL G 177 " --> pdb=" O ASP G 173 " (cutoff:3.500A) Processing helix chain 'G' and resid 143 through 148 Processing helix chain 'H' and resid 28 through 49 removed outlier: 4.760A pdb=" N ARG H 33 " --> pdb=" O TYR H 29 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N THR H 36 " --> pdb=" O ALA H 32 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N VAL H 39 " --> pdb=" O ARG H 35 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N THR H 46 " --> pdb=" O SER H 42 " (cutoff:3.500A) removed outlier: 4.550A pdb=" N GLU H 47 " --> pdb=" O SER H 43 " (cutoff:3.500A) removed outlier: 5.499A pdb=" N ALA H 48 " --> pdb=" O LEU H 44 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N GLY H 49 " --> pdb=" O LEU H 45 " (cutoff:3.500A) Processing helix chain 'H' and resid 54 through 84 removed outlier: 3.516A pdb=" N LYS H 77 " --> pdb=" O GLY H 73 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N THR H 83 " --> pdb=" O TYR H 79 " (cutoff:3.500A) Processing helix chain 'H' and resid 89 through 101 removed outlier: 3.884A pdb=" N ILE H 93 " --> pdb=" O THR H 89 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N VAL H 95 " --> pdb=" O SER H 91 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N VAL H 98 " --> pdb=" O VAL H 94 " (cutoff:3.500A) Processing helix chain 'H' and resid 103 through 113 removed outlier: 4.635A pdb=" N LEU H 107 " --> pdb=" O ASN H 103 " (cutoff:3.500A) Proline residue: H 108 - end of helix removed outlier: 3.515A pdb=" N ARG H 113 " --> pdb=" O ALA H 109 " (cutoff:3.500A) Processing helix chain 'H' and resid 155 through 160 removed outlier: 4.335A pdb=" N TYR H 159 " --> pdb=" O ASP H 155 " (cutoff:3.500A) Processing helix chain 'H' and resid 171 through 198 removed outlier: 3.854A pdb=" N GLY H 198 " --> pdb=" O MET H 194 " (cutoff:3.500A) Processing helix chain 'H' and resid 221 through 227 removed outlier: 4.265A pdb=" N THR H 225 " --> pdb=" O ILE H 221 " (cutoff:3.500A) Processing helix chain 'I' and resid 13 through 27 removed outlier: 3.577A pdb=" N MET I 18 " --> pdb=" O LYS I 14 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ALA I 20 " --> pdb=" O ALA I 16 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N GLN I 21 " --> pdb=" O GLN I 17 " (cutoff:3.500A) Processing helix chain 'I' and resid 34 through 62 removed outlier: 3.800A pdb=" N ASP I 52 " --> pdb=" O THR I 48 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ASP I 53 " --> pdb=" O THR I 49 " (cutoff:3.500A) Processing helix chain 'I' and resid 67 through 82 removed outlier: 3.522A pdb=" N ASP I 80 " --> pdb=" O GLN I 76 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLN I 81 " --> pdb=" O CYS I 77 " (cutoff:3.500A) Processing helix chain 'I' and resid 88 through 101 removed outlier: 3.678A pdb=" N ASP I 94 " --> pdb=" O ASP I 90 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N GLN I 101 " --> pdb=" O ARG I 97 " (cutoff:3.500A) Processing helix chain 'I' and resid 117 through 122 removed outlier: 5.366A pdb=" N LEU I 122 " --> pdb=" O ASP I 118 " (cutoff:3.500A) Processing helix chain 'J' and resid 114 through 124 removed outlier: 4.014A pdb=" N GLN J 122 " --> pdb=" O ASP J 118 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N LEU J 123 " --> pdb=" O PHE J 119 " (cutoff:3.500A) removed outlier: 5.093A pdb=" N GLU J 124 " --> pdb=" O LEU J 120 " (cutoff:3.500A) Processing helix chain 'J' and resid 131 through 143 removed outlier: 3.689A pdb=" N TYR J 137 " --> pdb=" O ALA J 133 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N ALA J 142 " --> pdb=" O TYR J 138 " (cutoff:3.500A) Processing helix chain 'J' and resid 148 through 176 removed outlier: 3.626A pdb=" N ILE J 152 " --> pdb=" O ASP J 148 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N GLN J 172 " --> pdb=" O ASN J 168 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N HIS J 173 " --> pdb=" O ASP J 169 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N MET J 176 " --> pdb=" O GLN J 172 " (cutoff:3.500A) Processing helix chain 'J' and resid 196 through 208 Proline residue: J 202 - end of helix removed outlier: 3.936A pdb=" N GLU J 206 " --> pdb=" O PRO J 202 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N TYR J 207 " --> pdb=" O ALA J 203 " (cutoff:3.500A) Processing helix chain 'L' and resid 60 through 71 removed outlier: 5.667A pdb=" N GLN L 64 " --> pdb=" O LYS L 60 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N GLU L 69 " --> pdb=" O ASP L 65 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ASP L 71 " --> pdb=" O VAL L 67 " (cutoff:3.500A) Processing helix chain 'L' and resid 77 through 107 removed outlier: 3.813A pdb=" N ALA L 98 " --> pdb=" O SER L 94 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N GLN L 101 " --> pdb=" O THR L 97 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N LEU L 102 " --> pdb=" O ALA L 98 " (cutoff:3.500A) Processing helix chain 'L' and resid 113 through 123 removed outlier: 6.103A pdb=" N GLN L 117 " --> pdb=" O VAL L 113 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N HIS L 119 " --> pdb=" O ASP L 115 " (cutoff:3.500A) Processing helix chain 'O' and resid 9 through 26 removed outlier: 3.613A pdb=" N SER O 25 " --> pdb=" O GLU O 21 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N GLN O 26 " --> pdb=" O LEU O 22 " (cutoff:3.500A) Processing helix chain 'O' and resid 30 through 51 removed outlier: 6.135A pdb=" N LEU O 34 " --> pdb=" O PRO O 30 " (cutoff:3.500A) removed outlier: 4.194A pdb=" N ALA O 49 " --> pdb=" O ASN O 45 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N GLN O 50 " --> pdb=" O ALA O 46 " (cutoff:3.500A) Processing helix chain 'O' and resid 3 through 8 removed outlier: 4.473A pdb=" N TYR O 6 " --> pdb=" O TYR O 3 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N ARG O 7 " --> pdb=" O GLN O 4 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ASN O 8 " --> pdb=" O LEU O 5 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 3 through 8' Processing helix chain 'P' and resid 179 through 187 removed outlier: 4.049A pdb=" N ILE P 183 " --> pdb=" O ASP P 179 " (cutoff:3.500A) Processing helix chain 'P' and resid 226 through 245 removed outlier: 3.872A pdb=" N LEU P 244 " --> pdb=" O VAL P 240 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLY P 245 " --> pdb=" O VAL P 241 " (cutoff:3.500A) Processing helix chain 'P' and resid 269 through 278 removed outlier: 3.835A pdb=" N LEU P 273 " --> pdb=" O ARG P 269 " (cutoff:3.500A) Processing helix chain 'P' and resid 317 through 336 removed outlier: 3.972A pdb=" N ILE P 321 " --> pdb=" O VAL P 317 " (cutoff:3.500A) Proline residue: P 330 - end of helix Processing helix chain 'Q' and resid 9 through 33 removed outlier: 4.005A pdb=" N LEU Q 13 " --> pdb=" O THR Q 9 " (cutoff:3.500A) removed outlier: 5.085A pdb=" N ASP Q 27 " --> pdb=" O ASN Q 23 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N ILE Q 28 " --> pdb=" O ASP Q 24 " (cutoff:3.500A) Processing helix chain 'Q' and resid 35 through 54 removed outlier: 3.585A pdb=" N LEU Q 39 " --> pdb=" O ASP Q 35 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ARG Q 54 " --> pdb=" O LEU Q 50 " (cutoff:3.500A) Processing helix chain 'Q' and resid 58 through 63 removed outlier: 3.902A pdb=" N GLU Q 62 " --> pdb=" O GLY Q 58 " (cutoff:3.500A) Processing helix chain 'Q' and resid 324 through 329 removed outlier: 4.433A pdb=" N LEU Q 328 " --> pdb=" O GLU Q 324 " (cutoff:3.500A) removed outlier: 5.004A pdb=" N PHE Q 329 " --> pdb=" O GLY Q 325 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 324 through 329' Processing helix chain 'R' and resid 111 through 129 removed outlier: 4.206A pdb=" N ILE R 128 " --> pdb=" O MET R 124 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N ASN R 129 " --> pdb=" O ALA R 125 " (cutoff:3.500A) Processing helix chain 'R' and resid 131 through 149 removed outlier: 3.506A pdb=" N VAL R 135 " --> pdb=" O PRO R 131 " (cutoff:3.500A) Processing helix chain 'R' and resid 155 through 172 Processing helix chain 'R' and resid 176 through 184 removed outlier: 3.514A pdb=" N VAL R 183 " --> pdb=" O GLU R 179 " (cutoff:3.500A) Processing helix chain 'R' and resid 187 through 203 Processing helix chain 'R' and resid 210 through 223 removed outlier: 4.571A pdb=" N PHE R 214 " --> pdb=" O THR R 210 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N SER R 216 " --> pdb=" O GLY R 212 " (cutoff:3.500A) removed outlier: 5.421A pdb=" N ARG R 217 " --> pdb=" O ASP R 213 " (cutoff:3.500A) Processing helix chain 'R' and resid 225 through 243 Processing helix chain 'R' and resid 249 through 266 removed outlier: 4.557A pdb=" N ALA R 266 " --> pdb=" O SER R 262 " (cutoff:3.500A) Processing helix chain 'R' and resid 270 through 279 Processing helix chain 'R' and resid 281 through 294 Proline residue: R 294 - end of helix Processing helix chain 'R' and resid 295 through 300 removed outlier: 3.886A pdb=" N PHE R 300 " --> pdb=" O ALA R 296 " (cutoff:3.500A) Processing helix chain 'S' and resid 38 through 43 removed outlier: 4.049A pdb=" N TRP S 42 " --> pdb=" O ASN S 38 " (cutoff:3.500A) removed outlier: 5.290A pdb=" N ASN S 43 " --> pdb=" O PHE S 39 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 38 through 43' Processing helix chain 'S' and resid 5 through 10 removed outlier: 4.434A pdb=" N ASN S 10 " --> pdb=" O GLY S 5 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 5 through 10' Processing helix chain 'T' and resid 9 through 15 Processing helix chain 'T' and resid 24 through 34 removed outlier: 3.761A pdb=" N LYS T 33 " --> pdb=" O GLN T 29 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N ALA T 34 " --> pdb=" O GLN T 30 " (cutoff:3.500A) Processing helix chain 'T' and resid 59 through 64 removed outlier: 3.652A pdb=" N ASN T 64 " --> pdb=" O GLU T 60 " (cutoff:3.500A) Processing helix chain 'T' and resid 123 through 136 removed outlier: 3.906A pdb=" N SER T 136 " --> pdb=" O ILE T 132 " (cutoff:3.500A) Processing helix chain 'T' and resid 158 through 172 removed outlier: 3.568A pdb=" N GLU T 166 " --> pdb=" O ASN T 162 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ARG T 167 " --> pdb=" O ILE T 163 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N GLU T 171 " --> pdb=" O ARG T 167 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N ASP T 172 " --> pdb=" O LYS T 168 " (cutoff:3.500A) Processing helix chain 'T' and resid 179 through 195 removed outlier: 3.644A pdb=" N ASP T 185 " --> pdb=" O GLN T 181 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ALA T 190 " --> pdb=" O MET T 186 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N PHE T 191 " --> pdb=" O LEU T 187 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N GLU T 192 " --> pdb=" O PHE T 188 " (cutoff:3.500A) removed outlier: 4.141A pdb=" N LYS T 193 " --> pdb=" O SER T 189 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N HIS T 194 " --> pdb=" O ALA T 190 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N GLN T 195 " --> pdb=" O PHE T 191 " (cutoff:3.500A) Processing helix chain 'T' and resid 198 through 207 removed outlier: 4.443A pdb=" N LYS T 207 " --> pdb=" O VAL T 203 " (cutoff:3.500A) Processing helix chain 'T' and resid 209 through 221 Processing helix chain 'U' and resid 11 through 25 Processing helix chain 'U' and resid 28 through 39 removed outlier: 3.772A pdb=" N ALA U 33 " --> pdb=" O GLU U 29 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ILE U 36 " --> pdb=" O LEU U 32 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N ARG U 39 " --> pdb=" O ASP U 35 " (cutoff:3.500A) Processing helix chain 'U' and resid 44 through 53 Processing helix chain 'U' and resid 55 through 70 Processing helix chain 'U' and resid 101 through 119 removed outlier: 3.709A pdb=" N TYR U 105 " --> pdb=" O ASN U 101 " (cutoff:3.500A) Processing helix chain 'U' and resid 137 through 145 removed outlier: 3.564A pdb=" N LEU U 144 " --> pdb=" O GLU U 140 " (cutoff:3.500A) Processing helix chain 'U' and resid 169 through 189 removed outlier: 4.040A pdb=" N ALA U 173 " --> pdb=" O PRO U 169 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N LEU U 176 " --> pdb=" O ASP U 172 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N ILE U 184 " --> pdb=" O PHE U 180 " (cutoff:3.500A) removed outlier: 4.496A pdb=" N GLU U 185 " --> pdb=" O ASN U 181 " (cutoff:3.500A) Proline residue: U 186 - end of helix Processing helix chain 'U' and resid 190 through 203 removed outlier: 3.553A pdb=" N ILE U 203 " --> pdb=" O LEU U 199 " (cutoff:3.500A) Processing helix chain 'V' and resid 76 through 92 removed outlier: 4.341A pdb=" N ASN V 83 " --> pdb=" O ALA V 79 " (cutoff:3.500A) removed outlier: 4.860A pdb=" N GLN V 90 " --> pdb=" O LYS V 86 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLY V 92 " --> pdb=" O ARG V 88 " (cutoff:3.500A) Processing helix chain 'V' and resid 98 through 107 Processing helix chain 'V' and resid 112 through 128 removed outlier: 4.464A pdb=" N LEU V 124 " --> pdb=" O MET V 120 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N VAL V 125 " --> pdb=" O THR V 121 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N ASN V 127 " --> pdb=" O ALA V 123 " (cutoff:3.500A) Proline residue: V 128 - end of helix Processing helix chain 'V' and resid 151 through 156 Processing helix chain 'V' and resid 166 through 175 removed outlier: 4.016A pdb=" N ASP V 170 " --> pdb=" O ILE V 166 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N ILE V 171 " --> pdb=" O LEU V 167 " (cutoff:3.500A) removed outlier: 7.497A pdb=" N GLU V 172 " --> pdb=" O LEU V 168 " (cutoff:3.500A) removed outlier: 4.415A pdb=" N GLU V 173 " --> pdb=" O GLU V 169 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N ALA V 174 " --> pdb=" O ASP V 170 " (cutoff:3.500A) removed outlier: 6.707A pdb=" N LEU V 175 " --> pdb=" O ILE V 171 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 166 through 175' Processing helix chain 'V' and resid 176 through 188 removed outlier: 4.114A pdb=" N LYS V 180 " --> pdb=" O PRO V 176 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N VAL V 182 " --> pdb=" O SER V 178 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N LYS V 183 " --> pdb=" O GLN V 179 " (cutoff:3.500A) removed outlier: 4.304A pdb=" N GLN V 188 " --> pdb=" O ALA V 184 " (cutoff:3.500A) Processing helix chain 'V' and resid 214 through 223 removed outlier: 3.652A pdb=" N ARG V 221 " --> pdb=" O GLN V 217 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N SER V 222 " --> pdb=" O LYS V 218 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N VAL V 223 " --> pdb=" O LEU V 219 " (cutoff:3.500A) Processing helix chain 'V' and resid 229 through 239 removed outlier: 5.270A pdb=" N ILE V 233 " --> pdb=" O ASP V 229 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N GLU V 235 " --> pdb=" O GLU V 231 " (cutoff:3.500A) Processing helix chain 'V' and resid 160 through 165 removed outlier: 4.220A pdb=" N GLY V 164 " --> pdb=" O ARG V 161 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N GLY V 165 " --> pdb=" O GLY V 162 " (cutoff:3.500A) Processing helix chain 'c' and resid 1 through 22 removed outlier: 3.551A pdb=" N ALA c 20 " --> pdb=" O GLN c 16 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N LEU c 21 " --> pdb=" O ILE c 17 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N GLY c 22 " --> pdb=" O CYS c 18 " (cutoff:3.500A) Processing helix chain 'c' and resid 27 through 57 removed outlier: 3.562A pdb=" N HIS c 32 " --> pdb=" O LEU c 28 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N LEU c 33 " --> pdb=" O SER c 29 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N LEU c 34 " --> pdb=" O ALA c 30 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ASP c 36 " --> pdb=" O HIS c 32 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N GLN c 43 " --> pdb=" O GLN c 39 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N SER c 53 " --> pdb=" O CYS c 49 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N TYR c 56 " --> pdb=" O TYR c 52 " (cutoff:3.500A) Processing helix chain 'c' and resid 62 through 74 removed outlier: 3.936A pdb=" N GLN c 71 " --> pdb=" O GLY c 67 " (cutoff:3.500A) Processing helix chain 'c' and resid 76 through 86 removed outlier: 3.608A pdb=" N GLU c 81 " --> pdb=" O LEU c 77 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N ASP c 82 " --> pdb=" O HIS c 78 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N ASN c 86 " --> pdb=" O ASP c 82 " (cutoff:3.500A) Processing helix chain 'd' and resid 843 through 860 removed outlier: 3.583A pdb=" N GLU d 847 " --> pdb=" O VAL d 843 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N GLU d 848 " --> pdb=" O ASN d 844 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N SER d 849 " --> pdb=" O LEU d 845 " (cutoff:3.500A) removed outlier: 4.507A pdb=" N ALA d 850 " --> pdb=" O SER d 846 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N ARG d 851 " --> pdb=" O GLU d 847 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N ILE d 852 " --> pdb=" O GLU d 848 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N LEU d 853 " --> pdb=" O SER d 849 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N THR d 855 " --> pdb=" O ARG d 851 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N ASN d 856 " --> pdb=" O ILE d 852 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N SER d 857 " --> pdb=" O LEU d 853 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N GLU d 858 " --> pdb=" O ALA d 854 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N LEU d 859 " --> pdb=" O THR d 855 " (cutoff:3.500A) removed outlier: 5.391A pdb=" N VAL d 860 " --> pdb=" O ASN d 856 " (cutoff:3.500A) Processing helix chain 'd' and resid 874 through 890 removed outlier: 3.674A pdb=" N ARG d 880 " --> pdb=" O ALA d 876 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LEU d 883 " --> pdb=" O GLN d 879 " (cutoff:3.500A) removed outlier: 4.951A pdb=" N LYS d 888 " --> pdb=" O GLU d 884 " (cutoff:3.500A) removed outlier: 5.133A pdb=" N HIS d 889 " --> pdb=" O ILE d 885 " (cutoff:3.500A) Processing helix chain 'd' and resid 895 through 932 removed outlier: 4.560A pdb=" N VAL d 899 " --> pdb=" O HIS d 895 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N SER d 900 " --> pdb=" O PRO d 896 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N HIS d 904 " --> pdb=" O SER d 900 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N GLN d 907 " --> pdb=" O SER d 903 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N LEU d 913 " --> pdb=" O ARG d 909 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N GLU d 919 " --> pdb=" O GLU d 915 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N THR d 920 " --> pdb=" O LYS d 916 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N GLN d 923 " --> pdb=" O GLU d 919 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N LYS d 924 " --> pdb=" O THR d 920 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ASN d 925 " --> pdb=" O ALA d 921 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N PHE d 926 " --> pdb=" O GLN d 922 " (cutoff:3.500A) removed outlier: 5.532A pdb=" N SER d 927 " --> pdb=" O GLN d 923 " (cutoff:3.500A) removed outlier: 8.456A pdb=" N TYR d 928 " --> pdb=" O LYS d 924 " (cutoff:3.500A) removed outlier: 9.235A pdb=" N LYS d 929 " --> pdb=" O ASN d 925 " (cutoff:3.500A) removed outlier: 8.297A pdb=" N ASP d 930 " --> pdb=" O PHE d 926 " (cutoff:3.500A) removed outlier: 4.740A pdb=" N ASP d 931 " --> pdb=" O SER d 927 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N ASP d 932 " --> pdb=" O TYR d 928 " (cutoff:3.500A) Processing helix chain 'd' and resid 939 through 968 removed outlier: 4.070A pdb=" N GLN d 943 " --> pdb=" O ASP d 939 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N PHE d 946 " --> pdb=" O ALA d 942 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N LYS d 955 " --> pdb=" O ASP d 951 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N LYS d 958 " --> pdb=" O GLU d 954 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLU d 962 " --> pdb=" O LYS d 958 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N MET d 967 " --> pdb=" O ARG d 963 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ARG d 968 " --> pdb=" O GLU d 964 " (cutoff:3.500A) Processing helix chain 'd' and resid 1059 through 1071 removed outlier: 3.757A pdb=" N LEU d1063 " --> pdb=" O ASN d1059 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N CYS d1066 " --> pdb=" O ASP d1062 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N ASN d1069 " --> pdb=" O PHE d1065 " (cutoff:3.500A) removed outlier: 4.538A pdb=" N GLU d1070 " --> pdb=" O CYS d1066 " (cutoff:3.500A) removed outlier: 5.325A pdb=" N ARG d1071 " --> pdb=" O LEU d1067 " (cutoff:3.500A) Processing helix chain 'd' and resid 1076 through 1085 removed outlier: 3.689A pdb=" N TYR d1080 " --> pdb=" O SER d1076 " (cutoff:3.500A) removed outlier: 4.773A pdb=" N LEU d1084 " --> pdb=" O TYR d1080 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N LYS d1085 " --> pdb=" O LYS d1081 " (cutoff:3.500A) Processing helix chain 'e' and resid 210 through 228 removed outlier: 4.469A pdb=" N TYR e 214 " --> pdb=" O ASP e 210 " (cutoff:3.500A) removed outlier: 5.680A pdb=" N GLU e 215 " --> pdb=" O PRO e 211 " (cutoff:3.500A) removed outlier: 5.801A pdb=" N GLU e 216 " --> pdb=" O THR e 212 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N TYR e 217 " --> pdb=" O MET e 213 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N TYR e 218 " --> pdb=" O TYR e 214 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N SER e 219 " --> pdb=" O GLU e 215 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N HIS e 223 " --> pdb=" O SER e 219 " (cutoff:3.500A) Processing helix chain 'e' and resid 229 through 255 removed outlier: 4.815A pdb=" N ALA e 234 " --> pdb=" O ASP e 230 " (cutoff:3.500A) removed outlier: 4.342A pdb=" N GLU e 235 " --> pdb=" O CYS e 231 " (cutoff:3.500A) removed outlier: 4.609A pdb=" N GLN e 238 " --> pdb=" O ALA e 234 " (cutoff:3.500A) removed outlier: 5.842A pdb=" N LEU e 239 " --> pdb=" O GLU e 235 " (cutoff:3.500A) removed outlier: 5.065A pdb=" N PHE e 240 " --> pdb=" O LEU e 236 " (cutoff:3.500A) removed outlier: 5.027A pdb=" N TYR e 241 " --> pdb=" O SER e 237 " (cutoff:3.500A) Proline residue: e 242 - end of helix removed outlier: 3.936A pdb=" N HIS e 246 " --> pdb=" O PRO e 242 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N LEU e 249 " --> pdb=" O VAL e 245 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N TYR e 253 " --> pdb=" O LEU e 249 " (cutoff:3.500A) removed outlier: 5.444A pdb=" N ASN e 254 " --> pdb=" O GLU e 250 " (cutoff:3.500A) removed outlier: 5.598A pdb=" N GLN e 255 " --> pdb=" O LEU e 251 " (cutoff:3.500A) Processing helix chain 'e' and resid 256 through 267 removed outlier: 6.024A pdb=" N ALA e 260 " --> pdb=" O HIS e 256 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N SER e 262 " --> pdb=" O ASN e 258 " (cutoff:3.500A) Processing helix chain 'e' and resid 275 through 286 removed outlier: 4.168A pdb=" N VAL e 281 " --> pdb=" O ASP e 277 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N LEU e 282 " --> pdb=" O ASP e 278 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N SER e 283 " --> pdb=" O LEU e 279 " (cutoff:3.500A) removed outlier: 4.193A pdb=" N SER e 284 " --> pdb=" O ARG e 280 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N LEU e 285 " --> pdb=" O VAL e 281 " (cutoff:3.500A) removed outlier: 5.119A pdb=" N THR e 286 " --> pdb=" O LEU e 282 " (cutoff:3.500A) Processing helix chain 'e' and resid 287 through 294 removed outlier: 3.904A pdb=" N MET e 291 " --> pdb=" O LYS e 287 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N GLY e 293 " --> pdb=" O GLU e 289 " (cutoff:3.500A) removed outlier: 5.320A pdb=" N ASN e 294 " --> pdb=" O HIS e 290 " (cutoff:3.500A) Processing helix chain 'e' and resid 310 through 323 removed outlier: 3.605A pdb=" N GLN e 315 " --> pdb=" O ARG e 311 " (cutoff:3.500A) removed outlier: 4.514A pdb=" N LEU e 316 " --> pdb=" O ASP e 312 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N LEU e 317 " --> pdb=" O SER e 313 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLN e 322 " --> pdb=" O LYS e 318 " (cutoff:3.500A) removed outlier: 5.148A pdb=" N GLU e 323 " --> pdb=" O ARG e 319 " (cutoff:3.500A) Processing helix chain 'e' and resid 327 through 335 removed outlier: 3.840A pdb=" N ASN e 331 " --> pdb=" O ASN e 327 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N VAL e 333 " --> pdb=" O ILE e 329 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N GLN e 334 " --> pdb=" O TRP e 330 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N GLU e 335 " --> pdb=" O ASN e 331 " (cutoff:3.500A) Processing helix chain 'e' and resid 423 through 428 removed outlier: 4.671A pdb=" N ILE e 427 " --> pdb=" O PRO e 423 " (cutoff:3.500A) Proline residue: e 428 - end of helix No H-bonds generated for 'chain 'e' and resid 423 through 428' Processing helix chain 'e' and resid 433 through 450 removed outlier: 3.791A pdb=" N ASP e 439 " --> pdb=" O SER e 435 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ILE e 441 " --> pdb=" O LYS e 437 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N GLU e 446 " --> pdb=" O MET e 442 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N THR e 447 " --> pdb=" O ASN e 443 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N LYS e 449 " --> pdb=" O LYS e 445 " (cutoff:3.500A) removed outlier: 4.697A pdb=" N ARG e 450 " --> pdb=" O GLU e 446 " (cutoff:3.500A) Processing helix chain 'e' and resid 511 through 517 removed outlier: 3.726A pdb=" N LEU e 515 " --> pdb=" O SER e 511 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ILE e 516 " --> pdb=" O ASP e 512 " (cutoff:3.500A) removed outlier: 5.744A pdb=" N ASP e 517 " --> pdb=" O LEU e 513 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 511 through 517' Processing helix chain 'e' and resid 522 through 528 removed outlier: 3.504A pdb=" N ARG e 526 " --> pdb=" O ASP e 522 " (cutoff:3.500A) removed outlier: 5.661A pdb=" N MET e 528 " --> pdb=" O LEU e 524 " (cutoff:3.500A) Processing helix chain 'e' and resid 739 through 745 removed outlier: 3.884A pdb=" N ALA e 743 " --> pdb=" O ASP e 739 " (cutoff:3.500A) removed outlier: 5.000A pdb=" N PHE e 744 " --> pdb=" O ALA e 740 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N GLU e 745 " --> pdb=" O ILE e 741 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 739 through 745' Processing helix chain 'e' and resid 764 through 769 removed outlier: 4.119A pdb=" N LEU e 769 " --> pdb=" O SER e 765 " (cutoff:3.500A) Processing helix chain 'f' and resid 15 through 27 removed outlier: 3.948A pdb=" N MET f 19 " --> pdb=" O PRO f 15 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N LYS f 20 " --> pdb=" O SER f 16 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N VAL f 21 " --> pdb=" O GLU f 17 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N VAL f 22 " --> pdb=" O SER f 18 " (cutoff:3.500A) Processing helix chain 'f' and resid 32 through 62 removed outlier: 3.536A pdb=" N ASP f 41 " --> pdb=" O GLN f 37 " (cutoff:3.500A) removed outlier: 4.246A pdb=" N GLU f 42 " --> pdb=" O LEU f 38 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N TYR f 45 " --> pdb=" O ASP f 41 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N LYS f 48 " --> pdb=" O SER f 44 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ASP f 53 " --> pdb=" O GLU f 49 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N LYS f 56 " --> pdb=" O GLN f 52 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N PHE f 57 " --> pdb=" O ASP f 53 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N LYS f 62 " --> pdb=" O MET f 58 " (cutoff:3.500A) Processing helix chain 'f' and resid 67 through 79 removed outlier: 4.018A pdb=" N ILE f 71 " --> pdb=" O THR f 67 " (cutoff:3.500A) Processing helix chain 'f' and resid 113 through 120 removed outlier: 3.815A pdb=" N ILE f 117 " --> pdb=" O ASP f 113 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N THR f 120 " --> pdb=" O ASP f 116 " (cutoff:3.500A) Processing helix chain 'f' and resid 217 through 233 removed outlier: 3.539A pdb=" N CYS f 231 " --> pdb=" O ILE f 227 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N VAL f 232 " --> pdb=" O THR f 228 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N GLY f 233 " --> pdb=" O GLU f 229 " (cutoff:3.500A) Processing helix chain 'f' and resid 235 through 249 removed outlier: 3.630A pdb=" N ARG f 239 " --> pdb=" O CYS f 235 " (cutoff:3.500A) Processing helix chain 'f' and resid 252 through 273 Proline residue: f 257 - end of helix removed outlier: 3.529A pdb=" N ASN f 270 " --> pdb=" O GLY f 266 " (cutoff:3.500A) removed outlier: 4.612A pdb=" N VAL f 271 " --> pdb=" O VAL f 267 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N VAL f 272 " --> pdb=" O ARG f 268 " (cutoff:3.500A) Processing helix chain 'f' and resid 275 through 292 removed outlier: 3.525A pdb=" N LEU f 279 " --> pdb=" O ASN f 275 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ASP f 291 " --> pdb=" O LYS f 287 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N ASN f 292 " --> pdb=" O ALA f 288 " (cutoff:3.500A) Processing helix chain 'f' and resid 300 through 313 removed outlier: 3.631A pdb=" N LEU f 304 " --> pdb=" O TYR f 300 " (cutoff:3.500A) Proline residue: f 306 - end of helix Processing helix chain 'f' and resid 325 through 344 removed outlier: 4.118A pdb=" N LEU f 329 " --> pdb=" O ASN f 325 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N PHE f 344 " --> pdb=" O ILE f 340 " (cutoff:3.500A) Processing helix chain 'f' and resid 350 through 365 removed outlier: 3.836A pdb=" N ASP f 365 " --> pdb=" O LYS f 361 " (cutoff:3.500A) Processing helix chain 'f' and resid 369 through 384 removed outlier: 4.055A pdb=" N GLY f 384 " --> pdb=" O LEU f 380 " (cutoff:3.500A) Processing helix chain 'f' and resid 385 through 396 removed outlier: 4.239A pdb=" N LEU f 393 " --> pdb=" O LYS f 389 " (cutoff:3.500A) Proline residue: f 394 - end of helix Processing helix chain 'f' and resid 397 through 407 removed outlier: 3.691A pdb=" N GLU f 401 " --> pdb=" O GLN f 397 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N SER f 405 " --> pdb=" O GLU f 401 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N VAL f 406 " --> pdb=" O ARG f 402 " (cutoff:3.500A) Processing helix chain 'f' and resid 415 through 439 removed outlier: 3.609A pdb=" N GLY f 419 " --> pdb=" O ILE f 415 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N ALA f 420 " --> pdb=" O ASP f 416 " (cutoff:3.500A) Proline residue: f 433 - end of helix removed outlier: 3.723A pdb=" N ARG f 439 " --> pdb=" O LEU f 435 " (cutoff:3.500A) Processing helix chain 'f' and resid 445 through 451 removed outlier: 4.374A pdb=" N GLU f 451 " --> pdb=" O ALA f 447 " (cutoff:3.500A) Processing helix chain 'f' and resid 453 through 473 Proline residue: f 457 - end of helix Processing helix chain 'i' and resid 13 through 27 removed outlier: 3.502A pdb=" N ALA i 20 " --> pdb=" O ALA i 16 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N GLN i 21 " --> pdb=" O GLN i 17 " (cutoff:3.500A) removed outlier: 4.379A pdb=" N GLY i 27 " --> pdb=" O LEU i 23 " (cutoff:3.500A) Processing helix chain 'i' and resid 32 through 62 removed outlier: 4.570A pdb=" N ILE i 36 " --> pdb=" O GLU i 32 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N ASN i 37 " --> pdb=" O PRO i 33 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLU i 41 " --> pdb=" O ASN i 37 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ALA i 43 " --> pdb=" O MET i 39 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N VAL i 47 " --> pdb=" O ALA i 43 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ASP i 52 " --> pdb=" O THR i 48 " (cutoff:3.500A) Processing helix chain 'i' and resid 67 through 80 removed outlier: 3.510A pdb=" N VAL i 71 " --> pdb=" O ASP i 67 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N ARG i 78 " --> pdb=" O ALA i 74 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ALA i 79 " --> pdb=" O ILE i 75 " (cutoff:3.500A) removed outlier: 5.007A pdb=" N ASP i 80 " --> pdb=" O GLN i 76 " (cutoff:3.500A) Processing helix chain 'i' and resid 88 through 102 removed outlier: 3.966A pdb=" N ASP i 94 " --> pdb=" O ASP i 90 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N GLN i 98 " --> pdb=" O ASP i 94 " (cutoff:3.500A) removed outlier: 4.315A pdb=" N GLN i 101 " --> pdb=" O ARG i 97 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N THR i 102 " --> pdb=" O GLN i 98 " (cutoff:3.500A) Processing helix chain 'i' and resid 117 through 122 removed outlier: 5.680A pdb=" N LEU i 122 " --> pdb=" O ASP i 118 " (cutoff:3.500A) Processing helix chain 'j' and resid 114 through 125 removed outlier: 3.699A pdb=" N ASP j 118 " --> pdb=" O THR j 114 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N LEU j 120 " --> pdb=" O LEU j 116 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N MET j 121 " --> pdb=" O VAL j 117 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N GLN j 122 " --> pdb=" O ASP j 118 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N LEU j 123 " --> pdb=" O PHE j 119 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N GLU j 124 " --> pdb=" O LEU j 120 " (cutoff:3.500A) removed outlier: 5.184A pdb=" N ASP j 125 " --> pdb=" O MET j 121 " (cutoff:3.500A) Processing helix chain 'j' and resid 131 through 143 removed outlier: 3.746A pdb=" N ASN j 140 " --> pdb=" O GLY j 136 " (cutoff:3.500A) Processing helix chain 'j' and resid 148 through 178 removed outlier: 3.886A pdb=" N ILE j 152 " --> pdb=" O ASP j 148 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG j 153 " --> pdb=" O PRO j 149 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N LEU j 157 " --> pdb=" O ARG j 153 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N PHE j 162 " --> pdb=" O ALA j 158 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ILE j 163 " --> pdb=" O ALA j 159 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N ASN j 168 " --> pdb=" O SER j 164 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU j 171 " --> pdb=" O ALA j 167 " (cutoff:3.500A) removed outlier: 4.141A pdb=" N LYS j 177 " --> pdb=" O HIS j 173 " (cutoff:3.500A) removed outlier: 5.025A pdb=" N GLY j 178 " --> pdb=" O CYS j 174 " (cutoff:3.500A) Processing helix chain 'j' and resid 196 through 208 Proline residue: j 202 - end of helix removed outlier: 3.574A pdb=" N SER j 205 " --> pdb=" O THR j 201 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N GLU j 206 " --> pdb=" O PRO j 202 " (cutoff:3.500A) removed outlier: 4.744A pdb=" N TYR j 207 " --> pdb=" O ALA j 203 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N GLY j 208 " --> pdb=" O LEU j 204 " (cutoff:3.500A) Processing helix chain 'k' and resid 114 through 127 removed outlier: 3.994A pdb=" N LEU k 118 " --> pdb=" O SER k 114 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N ASN k 119 " --> pdb=" O GLU k 115 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ARG k 125 " --> pdb=" O TYR k 121 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N SER k 127 " --> pdb=" O MET k 123 " (cutoff:3.500A) Processing helix chain 'k' and resid 130 through 143 removed outlier: 4.101A pdb=" N ARG k 136 " --> pdb=" O ALA k 132 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N ILE k 141 " --> pdb=" O LEU k 137 " (cutoff:3.500A) Processing helix chain 'k' and resid 147 through 177 removed outlier: 3.606A pdb=" N ALA k 153 " --> pdb=" O ASN k 149 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N SER k 158 " --> pdb=" O MET k 154 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N LYS k 159 " --> pdb=" O SER k 155 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N GLU k 167 " --> pdb=" O GLY k 163 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N GLU k 168 " --> pdb=" O GLU k 164 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ASP k 171 " --> pdb=" O GLU k 167 " (cutoff:3.500A) removed outlier: 4.539A pdb=" N GLY k 177 " --> pdb=" O CYS k 173 " (cutoff:3.500A) Processing helix chain 'k' and resid 183 through 198 removed outlier: 3.679A pdb=" N MET k 187 " --> pdb=" O GLN k 183 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LYS k 197 " --> pdb=" O ARG k 193 " (cutoff:3.500A) Processing helix chain 'l' and resid 59 through 71 removed outlier: 6.018A pdb=" N LEU l 63 " --> pdb=" O THR l 59 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N GLN l 64 " --> pdb=" O LYS l 60 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N VAL l 70 " --> pdb=" O LEU l 66 " (cutoff:3.500A) Processing helix chain 'l' and resid 77 through 107 removed outlier: 3.722A pdb=" N MET l 83 " --> pdb=" O ASP l 79 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N ARG l 106 " --> pdb=" O LEU l 102 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N LYS l 107 " --> pdb=" O ALA l 103 " (cutoff:3.500A) Processing helix chain 'l' and resid 112 through 123 removed outlier: 4.174A pdb=" N VAL l 116 " --> pdb=" O GLU l 112 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N LEU l 118 " --> pdb=" O LYS l 114 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N HIS l 119 " --> pdb=" O ASP l 115 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N LEU l 120 " --> pdb=" O VAL l 116 " (cutoff:3.500A) Processing helix chain 'l' and resid 145 through 161 removed outlier: 3.794A pdb=" N ALA l 153 " --> pdb=" O LYS l 149 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N LEU l 154 " --> pdb=" O GLN l 150 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ILE l 155 " --> pdb=" O ARG l 151 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ARG l 156 " --> pdb=" O MET l 152 " (cutoff:3.500A) removed outlier: 4.158A pdb=" N LYS l 157 " --> pdb=" O ALA l 153 " (cutoff:3.500A) Processing helix chain 'm' and resid 33 through 44 removed outlier: 3.863A pdb=" N ARG m 37 " --> pdb=" O SER m 33 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N CYS m 38 " --> pdb=" O LYS m 34 " (cutoff:3.500A) Processing helix chain 'm' and resid 50 through 76 removed outlier: 3.601A pdb=" N ILE m 56 " --> pdb=" O GLU m 52 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ASP m 59 " --> pdb=" O ASP m 55 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ILE m 62 " --> pdb=" O GLU m 58 " (cutoff:3.500A) removed outlier: 5.109A pdb=" N LYS m 71 " --> pdb=" O GLU m 67 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ALA m 72 " --> pdb=" O MET m 68 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N SER m 74 " --> pdb=" O HIS m 70 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N ILE m 75 " --> pdb=" O LYS m 71 " (cutoff:3.500A) removed outlier: 5.610A pdb=" N GLY m 76 " --> pdb=" O ALA m 72 " (cutoff:3.500A) Processing helix chain 'm' and resid 81 through 93 removed outlier: 4.108A pdb=" N ASP m 85 " --> pdb=" O VAL m 81 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ILE m 86 " --> pdb=" O GLN m 82 " (cutoff:3.500A) removed outlier: 4.635A pdb=" N VAL m 87 " --> pdb=" O VAL m 83 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N PHE m 88 " --> pdb=" O GLU m 84 " (cutoff:3.500A) removed outlier: 4.214A pdb=" N LEU m 89 " --> pdb=" O ASP m 85 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N ILE m 90 " --> pdb=" O ILE m 86 " (cutoff:3.500A) removed outlier: 5.449A pdb=" N ARG m 91 " --> pdb=" O VAL m 87 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N LYS m 92 " --> pdb=" O PHE m 88 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ASP m 93 " --> pdb=" O LEU m 89 " (cutoff:3.500A) No H-bonds generated for 'chain 'm' and resid 81 through 93' Processing helix chain 'm' and resid 94 through 114 removed outlier: 3.516A pdb=" N VAL m 100 " --> pdb=" O LYS m 96 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N ASP m 102 " --> pdb=" O ALA m 98 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N LEU m 103 " --> pdb=" O ARG m 99 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N ASN m 107 " --> pdb=" O LEU m 103 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N GLU m 108 " --> pdb=" O LEU m 104 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N ALA m 113 " --> pdb=" O GLU m 109 " (cutoff:3.500A) removed outlier: 4.691A pdb=" N ARG m 114 " --> pdb=" O LEU m 110 " (cutoff:3.500A) Processing helix chain 'o' and resid 27 through 35 Processing helix chain 'o' and resid 99 through 111 removed outlier: 4.964A pdb=" N CYS o 111 " --> pdb=" O LEU o 107 " (cutoff:3.500A) Processing helix chain 'o' and resid 123 through 133 removed outlier: 3.745A pdb=" N LYS o 127 " --> pdb=" O ASN o 123 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N LYS o 132 " --> pdb=" O ASP o 128 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N SER o 133 " --> pdb=" O ILE o 129 " (cutoff:3.500A) Processing helix chain 'o' and resid 136 through 152 removed outlier: 3.850A pdb=" N LEU o 147 " --> pdb=" O HIS o 143 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N LYS o 149 " --> pdb=" O TYR o 145 " (cutoff:3.500A) removed outlier: 5.892A pdb=" N GLY o 150 " --> pdb=" O ASP o 146 " (cutoff:3.500A) removed outlier: 5.082A pdb=" N LYS o 151 " --> pdb=" O LEU o 147 " (cutoff:3.500A) removed outlier: 5.773A pdb=" N ASN o 152 " --> pdb=" O CYS o 148 " (cutoff:3.500A) Processing helix chain 'o' and resid 217 through 228 removed outlier: 3.930A pdb=" N ARG o 227 " --> pdb=" O GLU o 223 " (cutoff:3.500A) removed outlier: 4.158A pdb=" N ILE o 228 " --> pdb=" O ILE o 224 " (cutoff:3.500A) Processing helix chain 'o' and resid 229 through 237 removed outlier: 3.603A pdb=" N CYS o 233 " --> pdb=" O SER o 229 " (cutoff:3.500A) removed outlier: 4.109A pdb=" N PHE o 234 " --> pdb=" O ASP o 230 " (cutoff:3.500A) Processing helix chain 'o' and resid 244 through 249 removed outlier: 3.993A pdb=" N MET o 248 " --> pdb=" O ARG o 244 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N ILE o 249 " --> pdb=" O PRO o 245 " (cutoff:3.500A) No H-bonds generated for 'chain 'o' and resid 244 through 249' Processing helix chain 'o' and resid 257 through 262 removed outlier: 3.531A pdb=" N ARG o 261 " --> pdb=" O PRO o 257 " (cutoff:3.500A) Proline residue: o 262 - end of helix No H-bonds generated for 'chain 'o' and resid 257 through 262' Processing helix chain 'o' and resid 274 through 297 removed outlier: 3.829A pdb=" N HIS o 278 " --> pdb=" O ASP o 274 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LYS o 279 " --> pdb=" O ASP o 275 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ARG o 292 " --> pdb=" O ASN o 288 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N GLY o 297 " --> pdb=" O ASN o 293 " (cutoff:3.500A) Processing helix chain 'o' and resid 299 through 319 removed outlier: 6.541A pdb=" N ILE o 303 " --> pdb=" O ALA o 299 " (cutoff:3.500A) removed outlier: 4.903A pdb=" N ALA o 304 " --> pdb=" O ALA o 300 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N GLU o 305 " --> pdb=" O HIS o 301 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU o 309 " --> pdb=" O GLU o 305 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N VAL o 318 " --> pdb=" O VAL o 314 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N ASP o 319 " --> pdb=" O ALA o 315 " (cutoff:3.500A) Processing helix chain 'o' and resid 338 through 344 removed outlier: 3.639A pdb=" N LEU o 343 " --> pdb=" O LEU o 339 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N LYS o 344 " --> pdb=" O LYS o 340 " (cutoff:3.500A) Processing helix chain 'o' and resid 381 through 389 removed outlier: 4.011A pdb=" N ASN o 387 " --> pdb=" O SER o 383 " (cutoff:3.500A) removed outlier: 5.775A pdb=" N THR o 389 " --> pdb=" O ALA o 385 " (cutoff:3.500A) Processing helix chain 'o' and resid 398 through 409 removed outlier: 3.742A pdb=" N ARG o 408 " --> pdb=" O GLU o 404 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N GLY o 409 " --> pdb=" O LEU o 405 " (cutoff:3.500A) Processing helix chain 'o' and resid 428 through 433 removed outlier: 3.520A pdb=" N HIS o 432 " --> pdb=" O ASP o 428 " (cutoff:3.500A) Proline residue: o 433 - end of helix No H-bonds generated for 'chain 'o' and resid 428 through 433' Processing helix chain 'o' and resid 465 through 470 removed outlier: 4.694A pdb=" N MET o 469 " --> pdb=" O HIS o 465 " (cutoff:3.500A) removed outlier: 5.139A pdb=" N MET o 470 " --> pdb=" O LYS o 466 " (cutoff:3.500A) No H-bonds generated for 'chain 'o' and resid 465 through 470' Processing helix chain 'o' and resid 485 through 493 removed outlier: 4.504A pdb=" N THR o 489 " --> pdb=" O ASN o 485 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N THR o 490 " --> pdb=" O LEU o 486 " (cutoff:3.500A) Proline residue: o 491 - end of helix No H-bonds generated for 'chain 'o' and resid 485 through 493' Processing helix chain 'o' and resid 508 through 518 removed outlier: 4.092A pdb=" N ARG o 512 " --> pdb=" O SER o 508 " (cutoff:3.500A) Processing helix chain 'o' and resid 520 through 525 removed outlier: 3.731A pdb=" N MET o 524 " --> pdb=" O MET o 520 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N ILE o 525 " --> pdb=" O VAL o 521 " (cutoff:3.500A) No H-bonds generated for 'chain 'o' and resid 520 through 525' Processing helix chain 'o' and resid 539 through 550 removed outlier: 4.208A pdb=" N THR o 543 " --> pdb=" O GLN o 539 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ALA o 544 " --> pdb=" O ASP o 540 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N LYS o 550 " --> pdb=" O ARG o 546 " (cutoff:3.500A) Processing helix chain 'o' and resid 556 through 567 removed outlier: 3.530A pdb=" N VAL o 560 " --> pdb=" O GLU o 556 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N PHE o 566 " --> pdb=" O ASN o 562 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N LEU o 567 " --> pdb=" O LEU o 563 " (cutoff:3.500A) Processing helix chain 'o' and resid 587 through 597 removed outlier: 4.326A pdb=" N LEU o 594 " --> pdb=" O GLN o 590 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N ILE o 595 " --> pdb=" O ILE o 591 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ILE o 596 " --> pdb=" O PHE o 592 " (cutoff:3.500A) Proline residue: o 597 - end of helix Processing helix chain 'o' and resid 612 through 617 removed outlier: 4.390A pdb=" N GLY o 616 " --> pdb=" O ASP o 612 " (cutoff:3.500A) Proline residue: o 617 - end of helix No H-bonds generated for 'chain 'o' and resid 612 through 617' Processing helix chain 'o' and resid 651 through 660 Processing helix chain 'o' and resid 661 through 684 removed outlier: 4.121A pdb=" N THR o 665 " --> pdb=" O GLY o 661 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N ARG o 666 " --> pdb=" O HIS o 662 " (cutoff:3.500A) removed outlier: 4.490A pdb=" N LEU o 667 " --> pdb=" O ASP o 663 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N ILE o 682 " --> pdb=" O ASN o 678 " (cutoff:3.500A) Processing helix chain 'o' and resid 688 through 694 removed outlier: 4.510A pdb=" N SER o 692 " --> pdb=" O GLY o 688 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N ILE o 693 " --> pdb=" O ILE o 689 " (cutoff:3.500A) removed outlier: 6.104A pdb=" N ALA o 694 " --> pdb=" O GLY o 690 " (cutoff:3.500A) No H-bonds generated for 'chain 'o' and resid 688 through 694' Processing helix chain 'o' and resid 695 through 723 removed outlier: 3.815A pdb=" N TYR o 699 " --> pdb=" O ASP o 695 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N GLN o 700 " --> pdb=" O SER o 696 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ILE o 714 " --> pdb=" O LYS o 710 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ASN o 722 " --> pdb=" O GLU o 718 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N ASN o 723 " --> pdb=" O LYS o 719 " (cutoff:3.500A) Processing helix chain 'o' and resid 732 through 760 removed outlier: 3.625A pdb=" N SER o 759 " --> pdb=" O SER o 755 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N LEU o 760 " --> pdb=" O ALA o 756 " (cutoff:3.500A) Processing helix chain 'o' and resid 764 through 773 removed outlier: 3.510A pdb=" N SER o 768 " --> pdb=" O ASN o 764 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N MET o 769 " --> pdb=" O ASN o 765 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N SER o 772 " --> pdb=" O SER o 768 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N GLY o 773 " --> pdb=" O MET o 769 " (cutoff:3.500A) Processing helix chain 'o' and resid 777 through 786 removed outlier: 3.906A pdb=" N ILE o 781 " --> pdb=" O SER o 777 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N SER o 782 " --> pdb=" O LYS o 778 " (cutoff:3.500A) Processing helix chain 'o' and resid 816 through 821 removed outlier: 3.872A pdb=" N ARG o 820 " --> pdb=" O GLY o 816 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLY o 821 " --> pdb=" O PRO o 817 " (cutoff:3.500A) No H-bonds generated for 'chain 'o' and resid 816 through 821' Processing helix chain 'o' and resid 832 through 869 removed outlier: 4.224A pdb=" N THR o 850 " --> pdb=" O GLY o 846 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ALA o 851 " --> pdb=" O LEU o 847 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N THR o 854 " --> pdb=" O THR o 850 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N ALA o 855 " --> pdb=" O ALA o 851 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N GLU o 869 " --> pdb=" O ILE o 865 " (cutoff:3.500A) Processing helix chain 'o' and resid 912 through 921 removed outlier: 3.757A pdb=" N GLU o 917 " --> pdb=" O ASN o 913 " (cutoff:3.500A) removed outlier: 4.179A pdb=" N ARG o 921 " --> pdb=" O GLU o 917 " (cutoff:3.500A) Processing helix chain 'o' and resid 926 through 934 removed outlier: 5.816A pdb=" N LEU o 930 " --> pdb=" O ASN o 926 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N ARG o 931 " --> pdb=" O GLU o 927 " (cutoff:3.500A) Processing helix chain 'o' and resid 935 through 945 removed outlier: 3.680A pdb=" N LYS o 940 " --> pdb=" O GLU o 936 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N ASP o 941 " --> pdb=" O ASP o 937 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N LEU o 943 " --> pdb=" O VAL o 939 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N SER o 944 " --> pdb=" O LYS o 940 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ASN o 945 " --> pdb=" O ASP o 941 " (cutoff:3.500A) Processing helix chain 'o' and resid 946 through 971 removed outlier: 3.752A pdb=" N GLU o 955 " --> pdb=" O GLU o 951 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N PHE o 956 " --> pdb=" O LEU o 952 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N GLU o 957 " --> pdb=" O GLU o 953 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N ASP o 962 " --> pdb=" O ARG o 958 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N VAL o 968 " --> pdb=" O GLU o 964 " (cutoff:3.500A) Proline residue: o 971 - end of helix Processing helix chain 'o' and resid 982 through 995 removed outlier: 3.964A pdb=" N MET o 986 " --> pdb=" O ASN o 982 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N LYS o 992 " --> pdb=" O TRP o 988 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N PHE o 994 " --> pdb=" O ALA o 990 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N HIS o 995 " --> pdb=" O GLN o 991 " (cutoff:3.500A) Processing helix chain 'o' and resid 1005 through 1020 removed outlier: 3.515A pdb=" N LYS o1019 " --> pdb=" O GLU o1015 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N LEU o1020 " --> pdb=" O LEU o1016 " (cutoff:3.500A) Processing helix chain 'o' and resid 1027 through 1039 removed outlier: 6.077A pdb=" N GLN o1032 " --> pdb=" O PRO o1028 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N ALA o1033 " --> pdb=" O LEU o1029 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N GLN o1034 " --> pdb=" O SER o1030 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N GLU o1035 " --> pdb=" O ARG o1031 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N LEU o1039 " --> pdb=" O GLU o1035 " (cutoff:3.500A) Processing helix chain 'o' and resid 1040 through 1050 removed outlier: 3.749A pdb=" N CYS o1050 " --> pdb=" O ARG o1046 " (cutoff:3.500A) Processing helix chain 'o' and resid 1051 through 1057 Processing helix chain 'o' and resid 1061 through 1080 removed outlier: 3.536A pdb=" N PHE o1065 " --> pdb=" O SER o1061 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N ASP o1066 " --> pdb=" O GLY o1062 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N TRP o1067 " --> pdb=" O GLU o1063 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N LEU o1068 " --> pdb=" O ALA o1064 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N GLU o1073 " --> pdb=" O LEU o1069 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N SER o1074 " --> pdb=" O GLY o1070 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N GLN o1078 " --> pdb=" O SER o1074 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N ALA o1079 " --> pdb=" O LYS o1075 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N ILE o1080 " --> pdb=" O PHE o1076 " (cutoff:3.500A) Processing helix chain 'o' and resid 1086 through 1103 removed outlier: 3.513A pdb=" N SER o1094 " --> pdb=" O LEU o1090 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N LEU o1095 " --> pdb=" O ALA o1091 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLY o1096 " --> pdb=" O ALA o1092 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N GLU o1097 " --> pdb=" O GLN o1093 " (cutoff:3.500A) Proline residue: o1098 - end of helix removed outlier: 3.741A pdb=" N GLN o1101 " --> pdb=" O GLU o1097 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N MET o1102 " --> pdb=" O PRO o1098 " (cutoff:3.500A) removed outlier: 5.845A pdb=" N THR o1103 " --> pdb=" O ALA o1099 " (cutoff:3.500A) Processing helix chain 'o' and resid 1120 through 1130 removed outlier: 4.502A pdb=" N ILE o1130 " --> pdb=" O GLU o1126 " (cutoff:3.500A) Processing helix chain 'o' and resid 1145 through 1151 removed outlier: 4.200A pdb=" N ARG o1149 " --> pdb=" O GLY o1145 " (cutoff:3.500A) removed outlier: 5.366A pdb=" N ALA o1151 " --> pdb=" O SER o1147 " (cutoff:3.500A) Processing helix chain 'o' and resid 1152 through 1163 removed outlier: 5.668A pdb=" N HIS o1163 " --> pdb=" O CYS o1159 " (cutoff:3.500A) Processing helix chain 'o' and resid 1165 through 1171 removed outlier: 4.271A pdb=" N VAL o1169 " --> pdb=" O THR o1165 " (cutoff:3.500A) removed outlier: 6.238A pdb=" N ALA o1171 " --> pdb=" O ARG o1167 " (cutoff:3.500A) Processing helix chain 'o' and resid 1189 through 1200 removed outlier: 4.160A pdb=" N MET o1199 " --> pdb=" O VAL o1195 " (cutoff:3.500A) Proline residue: o1200 - end of helix Processing helix chain 'o' and resid 1217 through 1225 removed outlier: 4.178A pdb=" N ARG o1224 " --> pdb=" O HIS o1220 " (cutoff:3.500A) Processing helix chain 'o' and resid 1227 through 1239 removed outlier: 3.942A pdb=" N ILE o1231 " --> pdb=" O THR o1227 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N GLY o1238 " --> pdb=" O LYS o1234 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N PHE o1239 " --> pdb=" O ILE o1235 " (cutoff:3.500A) Processing helix chain 'o' and resid 1280 through 1296 removed outlier: 3.724A pdb=" N LEU o1293 " --> pdb=" O GLU o1289 " (cutoff:3.500A) removed outlier: 4.770A pdb=" N THR o1294 " --> pdb=" O SER o1290 " (cutoff:3.500A) Processing helix chain 'o' and resid 1342 through 1349 removed outlier: 3.566A pdb=" N VAL o1346 " --> pdb=" O SER o1342 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N SER o1348 " --> pdb=" O MET o1344 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N GLU o1349 " --> pdb=" O ARG o1345 " (cutoff:3.500A) Processing helix chain 'o' and resid 1361 through 1369 removed outlier: 3.645A pdb=" N ILE o1365 " --> pdb=" O ASP o1361 " (cutoff:3.500A) Processing helix chain 'o' and resid 1370 through 1388 removed outlier: 4.527A pdb=" N VAL o1374 " --> pdb=" O GLY o1370 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N PHE o1388 " --> pdb=" O HIS o1384 " (cutoff:3.500A) Processing helix chain 'o' and resid 1394 through 1407 removed outlier: 4.193A pdb=" N LEU o1398 " --> pdb=" O ASN o1394 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N THR o1406 " --> pdb=" O CYS o1402 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N CYS o1407 " --> pdb=" O ASP o1403 " (cutoff:3.500A) Processing helix chain 'o' and resid 1415 through 1422 removed outlier: 4.887A pdb=" N GLN o1422 " --> pdb=" O GLY o1418 " (cutoff:3.500A) Processing helix chain 'o' and resid 1425 through 1433 removed outlier: 3.997A pdb=" N LYS o1429 " --> pdb=" O GLY o1425 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N SER o1431 " --> pdb=" O LEU o1427 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N PHE o1432 " --> pdb=" O MET o1428 " (cutoff:3.500A) removed outlier: 4.905A pdb=" N GLU o1433 " --> pdb=" O LYS o1429 " (cutoff:3.500A) Processing helix chain 'o' and resid 1434 through 1446 removed outlier: 3.589A pdb=" N VAL o1438 " --> pdb=" O GLU o1434 " (cutoff:3.500A) Processing helix chain 'o' and resid 1453 through 1461 removed outlier: 4.103A pdb=" N ASN o1457 " --> pdb=" O GLY o1453 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N LEU o1460 " --> pdb=" O GLU o1456 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N GLY o1461 " --> pdb=" O ASN o1457 " (cutoff:3.500A) Processing helix chain 'o' and resid 1476 through 1481 removed outlier: 4.385A pdb=" N LYS o1481 " --> pdb=" O ALA o1477 " (cutoff:3.500A) Processing helix chain 'o' and resid 434 through 439 removed outlier: 3.731A pdb=" N ASP o 437 " --> pdb=" O LYS o 434 " (cutoff:3.500A) removed outlier: 4.966A pdb=" N HIS o 439 " --> pdb=" O SER o 436 " (cutoff:3.500A) Processing helix chain 'o' and resid 348 through 353 removed outlier: 5.565A pdb=" N ASN o 353 " --> pdb=" O GLY o 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'o' and resid 348 through 353' Processing helix chain 'p' and resid 21 through 37 removed outlier: 3.561A pdb=" N TRP p 27 " --> pdb=" O GLN p 23 " (cutoff:3.500A) Processing helix chain 'p' and resid 40 through 61 removed outlier: 4.630A pdb=" N VAL p 55 " --> pdb=" O ILE p 51 " (cutoff:3.500A) removed outlier: 5.249A pdb=" N GLN p 56 " --> pdb=" O GLN p 52 " (cutoff:3.500A) Processing helix chain 'p' and resid 109 through 117 removed outlier: 3.567A pdb=" N ARG p 114 " --> pdb=" O PRO p 110 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ASN p 117 " --> pdb=" O ALA p 113 " (cutoff:3.500A) Processing helix chain 'p' and resid 167 through 175 removed outlier: 3.760A pdb=" N GLU p 173 " --> pdb=" O ARG p 169 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ASN p 175 " --> pdb=" O LEU p 171 " (cutoff:3.500A) Processing helix chain 'p' and resid 246 through 253 removed outlier: 3.577A pdb=" N SER p 250 " --> pdb=" O GLY p 246 " (cutoff:3.500A) removed outlier: 6.116A pdb=" N ALA p 251 " --> pdb=" O ALA p 247 " (cutoff:3.500A) removed outlier: 4.593A pdb=" N ILE p 252 " --> pdb=" O LYS p 248 " (cutoff:3.500A) Processing helix chain 'p' and resid 268 through 277 removed outlier: 3.547A pdb=" N VAL p 272 " --> pdb=" O PRO p 268 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N LEU p 276 " --> pdb=" O VAL p 272 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N GLY p 277 " --> pdb=" O PHE p 273 " (cutoff:3.500A) Processing helix chain 'p' and resid 280 through 289 removed outlier: 3.819A pdb=" N LEU p 285 " --> pdb=" O ASP p 281 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N GLU p 286 " --> pdb=" O ARG p 282 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N HIS p 287 " --> pdb=" O ASP p 283 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ILE p 288 " --> pdb=" O ILE p 284 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N ILE p 289 " --> pdb=" O LEU p 285 " (cutoff:3.500A) Processing helix chain 'p' and resid 295 through 309 removed outlier: 3.803A pdb=" N MET p 300 " --> pdb=" O GLU p 296 " (cutoff:3.500A) Proline residue: p 303 - end of helix removed outlier: 3.776A pdb=" N ASP p 306 " --> pdb=" O LYS p 302 " (cutoff:3.500A) removed outlier: 4.788A pdb=" N GLU p 307 " --> pdb=" O PRO p 303 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N ALA p 308 " --> pdb=" O SER p 304 " (cutoff:3.500A) Processing helix chain 'p' and resid 313 through 325 removed outlier: 4.262A pdb=" N ARG p 324 " --> pdb=" O PHE p 320 " (cutoff:3.500A) removed outlier: 4.760A pdb=" N GLY p 325 " --> pdb=" O ILE p 321 " (cutoff:3.500A) Processing helix chain 'p' and resid 331 through 345 removed outlier: 4.244A pdb=" N ARG p 335 " --> pdb=" O THR p 331 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N LYS p 340 " --> pdb=" O ILE p 336 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N GLU p 341 " --> pdb=" O LYS p 337 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N VAL p 342 " --> pdb=" O TYR p 338 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N LEU p 343 " --> pdb=" O ALA p 339 " (cutoff:3.500A) Processing helix chain 'p' and resid 357 through 378 removed outlier: 4.410A pdb=" N LYS p 361 " --> pdb=" O CYS p 357 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ALA p 362 " --> pdb=" O GLU p 358 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LEU p 374 " --> pdb=" O HIS p 370 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ALA p 375 " --> pdb=" O ARG p 371 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ALA p 376 " --> pdb=" O LEU p 372 " (cutoff:3.500A) Processing helix chain 'p' and resid 387 through 392 removed outlier: 4.491A pdb=" N LYS p 391 " --> pdb=" O HIS p 387 " (cutoff:3.500A) removed outlier: 6.292A pdb=" N ARG p 392 " --> pdb=" O TYR p 388 " (cutoff:3.500A) No H-bonds generated for 'chain 'p' and resid 387 through 392' Processing helix chain 'p' and resid 397 through 424 removed outlier: 4.122A pdb=" N PHE p 402 " --> pdb=" O PRO p 398 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY p 406 " --> pdb=" O PHE p 402 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N MET p 407 " --> pdb=" O LEU p 403 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N ASN p 410 " --> pdb=" O GLY p 406 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N LEU p 411 " --> pdb=" O MET p 407 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N GLU p 414 " --> pdb=" O ASN p 410 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N VAL p 415 " --> pdb=" O LEU p 411 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ARG p 416 " --> pdb=" O LEU p 412 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N ILE p 417 " --> pdb=" O LYS p 413 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N TYR p 418 " --> pdb=" O GLU p 414 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N LYS p 421 " --> pdb=" O ILE p 417 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N PHE p 422 " --> pdb=" O TYR p 418 " (cutoff:3.500A) Processing helix chain 'p' and resid 430 through 435 removed outlier: 4.079A pdb=" N ALA p 434 " --> pdb=" O ASN p 430 " (cutoff:3.500A) Processing helix chain 'p' and resid 437 through 451 removed outlier: 3.790A pdb=" N SER p 441 " --> pdb=" O THR p 437 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N ASP p 442 " --> pdb=" O ARG p 438 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N SER p 447 " --> pdb=" O GLY p 443 " (cutoff:3.500A) Processing helix chain 'p' and resid 474 through 484 removed outlier: 3.514A pdb=" N LEU p 479 " --> pdb=" O PHE p 475 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N SER p 480 " --> pdb=" O ALA p 476 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N HIS p 481 " --> pdb=" O SER p 477 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N ARG p 483 " --> pdb=" O LEU p 479 " (cutoff:3.500A) removed outlier: 5.143A pdb=" N ARG p 484 " --> pdb=" O SER p 480 " (cutoff:3.500A) Processing helix chain 'p' and resid 495 through 500 removed outlier: 4.555A pdb=" N ARG p 499 " --> pdb=" O LEU p 495 " (cutoff:3.500A) Processing helix chain 'p' and resid 538 through 549 removed outlier: 3.540A pdb=" N PHE p 544 " --> pdb=" O PRO p 540 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N GLU p 547 " --> pdb=" O GLU p 543 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N SER p 549 " --> pdb=" O LEU p 545 " (cutoff:3.500A) Processing helix chain 'p' and resid 557 through 562 removed outlier: 4.441A pdb=" N ILE p 561 " --> pdb=" O SER p 557 " (cutoff:3.500A) removed outlier: 5.455A pdb=" N ALA p 562 " --> pdb=" O PRO p 558 " (cutoff:3.500A) No H-bonds generated for 'chain 'p' and resid 557 through 562' Processing helix chain 'p' and resid 579 through 594 removed outlier: 3.639A pdb=" N LEU p 583 " --> pdb=" O ASP p 579 " (cutoff:3.500A) Processing helix chain 'p' and resid 636 through 646 removed outlier: 3.987A pdb=" N ILE p 640 " --> pdb=" O LYS p 636 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N GLN p 642 " --> pdb=" O ARG p 638 " (cutoff:3.500A) removed outlier: 5.359A pdb=" N GLU p 645 " --> pdb=" O ASP p 641 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N ARG p 646 " --> pdb=" O GLN p 642 " (cutoff:3.500A) Processing helix chain 'p' and resid 652 through 660 removed outlier: 3.948A pdb=" N SER p 659 " --> pdb=" O ASP p 655 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N GLY p 660 " --> pdb=" O LEU p 656 " (cutoff:3.500A) Processing helix chain 'p' and resid 666 through 674 removed outlier: 3.913A pdb=" N GLU p 671 " --> pdb=" O THR p 667 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N THR p 672 " --> pdb=" O LEU p 668 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N VAL p 673 " --> pdb=" O GLU p 669 " (cutoff:3.500A) removed outlier: 6.259A pdb=" N MET p 674 " --> pdb=" O GLU p 670 " (cutoff:3.500A) Processing helix chain 'p' and resid 705 through 711 removed outlier: 3.988A pdb=" N SER p 709 " --> pdb=" O GLY p 705 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N ILE p 710 " --> pdb=" O VAL p 706 " (cutoff:3.500A) removed outlier: 5.419A pdb=" N ILE p 711 " --> pdb=" O CYS p 707 " (cutoff:3.500A) No H-bonds generated for 'chain 'p' and resid 705 through 711' Processing helix chain 'p' and resid 718 through 732 removed outlier: 3.799A pdb=" N ASN p 722 " --> pdb=" O GLN p 718 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N THR p 723 " --> pdb=" O SER p 719 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N SER p 726 " --> pdb=" O ASN p 722 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N LYS p 730 " --> pdb=" O SER p 726 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N GLN p 731 " --> pdb=" O ALA p 727 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N ALA p 732 " --> pdb=" O MET p 728 " (cutoff:3.500A) Processing helix chain 'p' and resid 739 through 744 removed outlier: 3.743A pdb=" N ARG p 743 " --> pdb=" O ASN p 739 " (cutoff:3.500A) removed outlier: 6.050A pdb=" N MET p 744 " --> pdb=" O PHE p 740 " (cutoff:3.500A) No H-bonds generated for 'chain 'p' and resid 739 through 744' Processing helix chain 'p' and resid 763 through 768 removed outlier: 4.866A pdb=" N LEU p 767 " --> pdb=" O SER p 763 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ARG p 768 " --> pdb=" O MET p 764 " (cutoff:3.500A) No H-bonds generated for 'chain 'p' and resid 763 through 768' Processing helix chain 'p' and resid 797 through 804 removed outlier: 3.541A pdb=" N VAL p 801 " --> pdb=" O ASN p 797 " (cutoff:3.500A) removed outlier: 4.493A pdb=" N ARG p 803 " --> pdb=" O SER p 799 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N GLY p 804 " --> pdb=" O ALA p 800 " (cutoff:3.500A) Processing helix chain 'p' and resid 950 through 955 Proline residue: p 955 - end of helix Processing helix chain 'p' and resid 968 through 976 removed outlier: 4.892A pdb=" N ILE p 972 " --> pdb=" O ASN p 968 " (cutoff:3.500A) Proline residue: p 973 - end of helix Processing helix chain 'p' and resid 977 through 994 removed outlier: 4.094A pdb=" N LEU p 981 " --> pdb=" O THR p 977 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N GLU p 983 " --> pdb=" O GLY p 979 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N CYS p 984 " --> pdb=" O HIS p 980 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N LEU p 985 " --> pdb=" O LEU p 981 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N LYS p 988 " --> pdb=" O CYS p 984 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N VAL p 989 " --> pdb=" O LEU p 985 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ASN p 992 " --> pdb=" O LYS p 988 " (cutoff:3.500A) Processing helix chain 'p' and resid 1007 through 1019 removed outlier: 3.911A pdb=" N ILE p1011 " --> pdb=" O ASN p1007 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N LEU p1014 " --> pdb=" O LYS p1010 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N ASP p1017 " --> pdb=" O ASN p1013 " (cutoff:3.500A) removed outlier: 4.362A pdb=" N TYR p1018 " --> pdb=" O LEU p1014 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N GLY p1019 " --> pdb=" O LEU p1015 " (cutoff:3.500A) Processing helix chain 'p' and resid 1054 through 1059 removed outlier: 4.300A pdb=" N LYS p1058 " --> pdb=" O MET p1054 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N ILE p1059 " --> pdb=" O VAL p1055 " (cutoff:3.500A) No H-bonds generated for 'chain 'p' and resid 1054 through 1059' Processing helix chain 'p' and resid 1087 through 1098 removed outlier: 3.529A pdb=" N ASP p1092 " --> pdb=" O GLU p1088 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N GLN p1094 " --> pdb=" O GLU p1090 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N ILE p1095 " --> pdb=" O ARG p1091 " (cutoff:3.500A) Processing helix chain 'p' and resid 1099 through 1108 removed outlier: 3.624A pdb=" N LEU p1103 " --> pdb=" O ALA p1099 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LEU p1107 " --> pdb=" O LEU p1103 " (cutoff:3.500A) Processing helix chain 'p' and resid 1152 through 1166 removed outlier: 3.533A pdb=" N LYS p1156 " --> pdb=" O PRO p1152 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU p1158 " --> pdb=" O ALA p1154 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N MET p1165 " --> pdb=" O GLU p1161 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N SER p1166 " --> pdb=" O LEU p1162 " (cutoff:3.500A) Processing helix chain 'p' and resid 699 through 704 removed outlier: 4.054A pdb=" N ILE p 703 " --> pdb=" O PRO p 700 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N LEU p 704 " --> pdb=" O SER p 701 " (cutoff:3.500A) Processing helix chain 'q' and resid 27 through 40 removed outlier: 3.954A pdb=" N ARG q 35 " --> pdb=" O ALA q 31 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N VAL q 37 " --> pdb=" O SER q 33 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N PHE q 38 " --> pdb=" O ILE q 34 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N ILE q 39 " --> pdb=" O ARG q 35 " (cutoff:3.500A) Processing helix chain 'q' and resid 60 through 71 removed outlier: 3.509A pdb=" N ILE q 64 " --> pdb=" O HIS q 60 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N HIS q 66 " --> pdb=" O GLU q 62 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N GLY q 69 " --> pdb=" O ALA q 65 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N LEU q 70 " --> pdb=" O HIS q 66 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N ILE q 71 " --> pdb=" O ARG q 67 " (cutoff:3.500A) Processing helix chain 'q' and resid 78 through 83 removed outlier: 3.788A pdb=" N LEU q 82 " --> pdb=" O ILE q 78 " (cutoff:3.500A) removed outlier: 5.835A pdb=" N GLN q 83 " --> pdb=" O VAL q 79 " (cutoff:3.500A) No H-bonds generated for 'chain 'q' and resid 78 through 83' Processing helix chain 'q' and resid 240 through 271 removed outlier: 4.257A pdb=" N VAL q 245 " --> pdb=" O PRO q 241 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N LEU q 246 " --> pdb=" O GLU q 242 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N LYS q 254 " --> pdb=" O SER q 250 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ASP q 258 " --> pdb=" O LYS q 254 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N THR q 261 " --> pdb=" O SER q 257 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N SER q 269 " --> pdb=" O HIS q 265 " (cutoff:3.500A) removed outlier: 5.548A pdb=" N VAL q 271 " --> pdb=" O ILE q 267 " (cutoff:3.500A) Processing helix chain 'r' and resid 33 through 52 removed outlier: 3.503A pdb=" N LEU r 40 " --> pdb=" O GLU r 36 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N GLU r 42 " --> pdb=" O HIS r 38 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N HIS r 43 " --> pdb=" O MET r 39 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N SER r 50 " --> pdb=" O GLN r 46 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N ALA r 51 " --> pdb=" O GLN r 47 " (cutoff:3.500A) removed outlier: 5.958A pdb=" N GLU r 52 " --> pdb=" O ASN r 48 " (cutoff:3.500A) Processing helix chain 'r' and resid 58 through 72 removed outlier: 4.862A pdb=" N MET r 62 " --> pdb=" O SER r 58 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ARG r 70 " --> pdb=" O ASN r 66 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N PHE r 71 " --> pdb=" O TYR r 67 " (cutoff:3.500A) removed outlier: 4.689A pdb=" N SER r 72 " --> pdb=" O THR r 68 " (cutoff:3.500A) Processing helix chain 'r' and resid 76 through 89 removed outlier: 3.791A pdb=" N SER r 85 " --> pdb=" O ALA r 81 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N GLN r 89 " --> pdb=" O SER r 85 " (cutoff:3.500A) Processing helix chain 'r' and resid 93 through 104 removed outlier: 3.776A pdb=" N LEU r 97 " --> pdb=" O HIS r 93 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ALA r 98 " --> pdb=" O LYS r 94 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N LEU r 100 " --> pdb=" O GLU r 96 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ASN r 102 " --> pdb=" O ALA r 98 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N LEU r 103 " --> pdb=" O CYS r 99 " (cutoff:3.500A) Processing helix chain 'r' and resid 107 through 116 Proline residue: r 116 - end of helix Processing helix chain 'r' and resid 123 through 139 removed outlier: 4.054A pdb=" N LEU r 127 " --> pdb=" O GLU r 123 " (cutoff:3.500A) removed outlier: 5.954A pdb=" N SER r 139 " --> pdb=" O GLN r 135 " (cutoff:3.500A) Processing helix chain 'r' and resid 23 through 28 removed outlier: 4.033A pdb=" N GLU r 27 " --> pdb=" O LYS r 24 " (cutoff:3.500A) removed outlier: 4.439A pdb=" N THR r 28 " --> pdb=" O GLU r 25 " (cutoff:3.500A) Processing helix chain 's' and resid 2 through 25 removed outlier: 4.789A pdb=" N GLU s 6 " --> pdb=" O ASP s 2 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N TRP s 11 " --> pdb=" O THR s 7 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N GLN s 19 " --> pdb=" O LYS s 15 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N HIS s 22 " --> pdb=" O MET s 18 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLY s 25 " --> pdb=" O CYS s 21 " (cutoff:3.500A) Processing helix chain 's' and resid 29 through 35 removed outlier: 3.901A pdb=" N LEU s 33 " --> pdb=" O THR s 29 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N ASP s 34 " --> pdb=" O GLN s 30 " (cutoff:3.500A) Processing helix chain 's' and resid 36 through 45 Processing helix chain 's' and resid 54 through 59 removed outlier: 7.375A pdb=" N LEU s 58 " --> pdb=" O ARG s 54 " (cutoff:3.500A) removed outlier: 5.199A pdb=" N THR s 59 " --> pdb=" O ARG s 55 " (cutoff:3.500A) No H-bonds generated for 'chain 's' and resid 54 through 59' Processing helix chain 's' and resid 83 through 98 removed outlier: 4.512A pdb=" N ILE s 87 " --> pdb=" O GLY s 83 " (cutoff:3.500A) Processing helix chain 's' and resid 111 through 122 removed outlier: 3.867A pdb=" N VAL s 119 " --> pdb=" O LYS s 115 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N ASP s 120 " --> pdb=" O GLN s 116 " (cutoff:3.500A) removed outlier: 5.210A pdb=" N MET s 121 " --> pdb=" O SER s 117 " (cutoff:3.500A) removed outlier: 5.369A pdb=" N ALA s 122 " --> pdb=" O LEU s 118 " (cutoff:3.500A) Processing helix chain 's' and resid 131 through 137 removed outlier: 3.728A pdb=" N LEU s 135 " --> pdb=" O LEU s 131 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N LEU s 136 " --> pdb=" O GLN s 132 " (cutoff:3.500A) removed outlier: 4.787A pdb=" N ILE s 137 " --> pdb=" O GLN s 133 " (cutoff:3.500A) No H-bonds generated for 'chain 's' and resid 131 through 137' Processing helix chain 's' and resid 138 through 143 removed outlier: 4.222A pdb=" N HIS s 142 " --> pdb=" O ASN s 138 " (cutoff:3.500A) removed outlier: 5.725A pdb=" N GLU s 143 " --> pdb=" O ILE s 139 " (cutoff:3.500A) No H-bonds generated for 'chain 's' and resid 138 through 143' Processing helix chain 's' and resid 152 through 164 removed outlier: 3.659A pdb=" N GLU s 158 " --> pdb=" O GLU s 154 " (cutoff:3.500A) Processing helix chain 's' and resid 177 through 184 removed outlier: 3.579A pdb=" N GLY s 184 " --> pdb=" O ALA s 180 " (cutoff:3.500A) Processing helix chain 't' and resid 58 through 76 removed outlier: 3.682A pdb=" N ALA t 63 " --> pdb=" O LYS t 59 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLY t 67 " --> pdb=" O ALA t 63 " (cutoff:3.500A) Processing helix chain 't' and resid 88 through 100 removed outlier: 3.892A pdb=" N ALA t 93 " --> pdb=" O PRO t 89 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N MET t 94 " --> pdb=" O LEU t 90 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N LYS t 95 " --> pdb=" O LEU t 91 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLU t 96 " --> pdb=" O ILE t 92 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N LEU t 97 " --> pdb=" O ALA t 93 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ALA t 99 " --> pdb=" O LYS t 95 " (cutoff:3.500A) Processing helix chain 't' and resid 119 through 124 removed outlier: 3.587A pdb=" N LEU t 123 " --> pdb=" O GLY t 119 " (cutoff:3.500A) removed outlier: 5.799A pdb=" N ILE t 124 " --> pdb=" O VAL t 120 " (cutoff:3.500A) No H-bonds generated for 'chain 't' and resid 119 through 124' Processing helix chain 'u' and resid 21 through 37 removed outlier: 3.662A pdb=" N THR u 25 " --> pdb=" O ASN u 21 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LYS u 27 " --> pdb=" O LEU u 23 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N THR u 32 " --> pdb=" O GLN u 28 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N GLU u 33 " --> pdb=" O LYS u 29 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N VAL u 34 " --> pdb=" O LEU u 30 " (cutoff:3.500A) removed outlier: 5.361A pdb=" N GLY u 36 " --> pdb=" O THR u 32 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N THR u 37 " --> pdb=" O GLU u 33 " (cutoff:3.500A) Processing helix chain 'u' and resid 109 through 114 removed outlier: 3.529A pdb=" N ILE u 113 " --> pdb=" O SER u 109 " (cutoff:3.500A) Proline residue: u 114 - end of helix No H-bonds generated for 'chain 'u' and resid 109 through 114' Processing helix chain 'v' and resid 128 through 133 removed outlier: 3.852A pdb=" N LEU v 132 " --> pdb=" O ASP v 128 " (cutoff:3.500A) removed outlier: 4.601A pdb=" N HIS v 133 " --> pdb=" O ALA v 129 " (cutoff:3.500A) No H-bonds generated for 'chain 'v' and resid 128 through 133' Processing helix chain 'w' and resid 63 through 68 removed outlier: 4.724A pdb=" N GLN w 67 " --> pdb=" O ASP w 63 " (cutoff:3.500A) Processing helix chain 'w' and resid 69 through 75 removed outlier: 3.716A pdb=" N VAL w 72 " --> pdb=" O ILE w 69 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N SER w 73 " --> pdb=" O ALA w 70 " (cutoff:3.500A) Processing helix chain 'x' and resid 17 through 28 removed outlier: 3.815A pdb=" N ALA x 27 " --> pdb=" O GLY x 23 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N GLU x 28 " --> pdb=" O LEU x 24 " (cutoff:3.500A) Processing helix chain 'x' and resid 30 through 39 removed outlier: 3.800A pdb=" N ASP x 36 " --> pdb=" O GLY x 32 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N GLY x 39 " --> pdb=" O LEU x 35 " (cutoff:3.500A) Processing helix chain 'x' and resid 42 through 51 removed outlier: 3.641A pdb=" N ARG x 47 " --> pdb=" O TYR x 43 " (cutoff:3.500A) removed outlier: 4.145A pdb=" N MET x 48 " --> pdb=" O CYS x 44 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N LEU x 49 " --> pdb=" O CYS x 45 " (cutoff:3.500A) Processing helix chain 'x' and resid 54 through 62 removed outlier: 4.910A pdb=" N LYS x 58 " --> pdb=" O ASP x 54 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N LEU x 59 " --> pdb=" O LEU x 55 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N LEU x 60 " --> pdb=" O ILE x 56 " (cutoff:3.500A) removed outlier: 4.948A pdb=" N ASN x 61 " --> pdb=" O GLU x 57 " (cutoff:3.500A) removed outlier: 4.995A pdb=" N TYR x 62 " --> pdb=" O LYS x 58 " (cutoff:3.500A) No H-bonds generated for 'chain 'x' and resid 54 through 62' Processing helix chain 'y' and resid 39 through 54 removed outlier: 4.115A pdb=" N ILE y 45 " --> pdb=" O THR y 41 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ILE y 46 " --> pdb=" O LEU y 42 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N LYS y 47 " --> pdb=" O GLY y 43 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N GLN y 49 " --> pdb=" O ILE y 45 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N LYS y 52 " --> pdb=" O SER y 48 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N ASP y 53 " --> pdb=" O GLN y 49 " (cutoff:3.500A) Proline residue: y 54 - end of helix Processing helix chain 'y' and resid 82 through 113 removed outlier: 3.558A pdb=" N ASP y 93 " --> pdb=" O ASN y 89 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N LEU y 100 " --> pdb=" O SER y 96 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N LYS y 110 " --> pdb=" O ARG y 106 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N LYS y 112 " --> pdb=" O ALA y 108 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N GLN y 113 " --> pdb=" O ILE y 109 " (cutoff:3.500A) Processing helix chain 'y' and resid 5 through 10 Processing sheet with id= 1, first strand: chain '0' and resid 20 through 23 Processing sheet with id= 2, first strand: chain '2' and resid 102 through 109 removed outlier: 3.590A pdb=" N GLN 2 103 " --> pdb=" O ARG 2 59 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N HIS 2 60 " --> pdb=" O SER 2 164 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain '2' and resid 255 through 259 removed outlier: 6.120A pdb=" N GLN 2 256 " --> pdb=" O PHE 2 290 " (cutoff:3.500A) removed outlier: 4.244A pdb=" N PHE 2 290 " --> pdb=" O GLN 2 256 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain '2' and resid 331 through 335 Processing sheet with id= 5, first strand: chain '3' and resid 54 through 62 removed outlier: 4.551A pdb=" N ASN 3 9 " --> pdb=" O SER 3 54 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N LEU 3 11 " --> pdb=" O LYS 3 56 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N LYS 3 158 " --> pdb=" O LEU 3 8 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N ALA 3 166 " --> pdb=" O ASP 3 16 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain '3' and resid 265 through 269 removed outlier: 4.263A pdb=" N SER 3 273 " --> pdb=" O CYS 3 268 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain '4' and resid 96 through 100 Processing sheet with id= 8, first strand: chain '4' and resid 306 through 310 removed outlier: 7.155A pdb=" N PHE 4 306 " --> pdb=" O TYR 4 318 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N TYR 4 313 " --> pdb=" O VAL 4 346 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain '4' and resid 433 through 436 removed outlier: 4.494A pdb=" N PHE 4 433 " --> pdb=" O VAL 4 442 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain '5' and resid 8 through 12 removed outlier: 3.864A pdb=" N VAL 5 8 " --> pdb=" O VAL 5 45 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N VAL 5 45 " --> pdb=" O VAL 5 8 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N THR 5 41 " --> pdb=" O CYS 5 12 " (cutoff:3.500A) removed outlier: 6.656A pdb=" N HIS 5 42 " --> pdb=" O ILE 5 38 " (cutoff:3.500A) removed outlier: 4.857A pdb=" N GLN 5 36 " --> pdb=" O PHE 5 44 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain '6' and resid 75 through 78 removed outlier: 5.714A pdb=" N GLY 6 82 " --> pdb=" O LEU 6 118 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain '6' and resid 267 through 272 removed outlier: 3.999A pdb=" N LEU 6 170 " --> pdb=" O GLU 6 294 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain '6' and resid 335 through 340 removed outlier: 3.994A pdb=" N GLY 6 336 " --> pdb=" O LYS 6 463 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N LEU 6 340 " --> pdb=" O THR 6 467 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain '6' and resid 361 through 365 removed outlier: 4.087A pdb=" N ALA 6 406 " --> pdb=" O CYS 6 361 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N SER 6 408 " --> pdb=" O VAL 6 363 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain '6' and resid 557 through 562 removed outlier: 3.609A pdb=" N VAL 6 622 " --> pdb=" O LYS 6 557 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N ILE 6 559 " --> pdb=" O VAL 6 622 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N PHE 6 561 " --> pdb=" O ILE 6 624 " (cutoff:3.500A) removed outlier: 5.907A pdb=" N PHE 6 658 " --> pdb=" O ASN 6 621 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N LEU 6 623 " --> pdb=" O PHE 6 658 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N TYR 6 660 " --> pdb=" O LEU 6 623 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N GLN 6 625 " --> pdb=" O TYR 6 660 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLN 6 506 " --> pdb=" O ALA 6 657 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N SER 6 686 " --> pdb=" O VAL 6 505 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N TRP 6 511 " --> pdb=" O ILE 6 690 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain '7' and resid 1 through 4 removed outlier: 3.725A pdb=" N MET 7 1 " --> pdb=" O PHE 7 12 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain '7' and resid 172 through 175 removed outlier: 3.897A pdb=" N VAL 7 204 " --> pdb=" O LEU 7 105 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N LEU 7 109 " --> pdb=" O VAL 7 206 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N VAL 7 231 " --> pdb=" O SER 7 453 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N THR 7 457 " --> pdb=" O PHE 7 233 " (cutoff:3.500A) removed outlier: 5.481A pdb=" N THR 7 477 " --> pdb=" O HIS 7 37 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain '7' and resid 348 through 352 removed outlier: 7.351A pdb=" N HIS 7 348 " --> pdb=" O PRO 7 420 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain '7' and resid 489 through 496 removed outlier: 3.602A pdb=" N CYS 7 491 " --> pdb=" O GLY 7 675 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N MET 7 677 " --> pdb=" O CYS 7 491 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N MET 7 493 " --> pdb=" O MET 7 677 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE 7 679 " --> pdb=" O MET 7 493 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N ASP 7 681 " --> pdb=" O ILE 7 495 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N ALA 7 617 " --> pdb=" O GLY 7 534 " (cutoff:3.500A) removed outlier: 6.255A pdb=" N ALA 7 594 " --> pdb=" O ASP 7 533 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LEU 7 597 " --> pdb=" O PHE 7 568 " (cutoff:3.500A) removed outlier: 7.355A pdb=" N VAL 7 599 " --> pdb=" O GLU 7 570 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain '8' and resid 15 through 18 removed outlier: 4.917A pdb=" N LYS 8 28 " --> pdb=" O ASP 8 16 " (cutoff:3.500A) removed outlier: 5.977A pdb=" N VAL 8 26 " --> pdb=" O LEU 8 18 " (cutoff:3.500A) removed outlier: 5.045A pdb=" N PHE 8 23 " --> pdb=" O LYS 8 44 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain '8' and resid 79 through 82 removed outlier: 3.791A pdb=" N ASP 8 79 " --> pdb=" O VAL 8 90 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain '8' and resid 133 through 136 removed outlier: 3.560A pdb=" N LEU 8 134 " --> pdb=" O LYS 8 160 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N ARG 8 136 " --> pdb=" O LEU 8 158 " (cutoff:3.500A) removed outlier: 7.709A pdb=" N LEU 8 158 " --> pdb=" O ARG 8 136 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain '8' and resid 142 through 146 removed outlier: 8.150A pdb=" N ASN 8 142 " --> pdb=" O ALA 8 154 " (cutoff:3.500A) removed outlier: 4.613A pdb=" N VAL 8 150 " --> pdb=" O ASP 8 146 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'A' and resid 679 through 684 Processing sheet with id= 25, first strand: chain 'A' and resid 720 through 725 removed outlier: 3.520A pdb=" N CYS A 725 " --> pdb=" O TYR A 704 " (cutoff:3.500A) removed outlier: 5.864A pdb=" N ARG A 706 " --> pdb=" O CYS A 725 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LYS A 705 " --> pdb=" O GLN A 738 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLN A 738 " --> pdb=" O LYS A 705 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'A' and resid 762 through 767 removed outlier: 3.813A pdb=" N GLY A 770 " --> pdb=" O THR A 767 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'A' and resid 851 through 854 removed outlier: 3.732A pdb=" N TRP A 861 " --> pdb=" O LYS A 853 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'A' and resid 1164 through 1173 removed outlier: 4.095A pdb=" N LYS A1177 " --> pdb=" O ASP A1173 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'B' and resid 26 through 29 removed outlier: 6.900A pdb=" N THR B 52 " --> pdb=" O THR B 29 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N HIS B 30 " --> pdb=" O THR B 52 " (cutoff:3.500A) removed outlier: 7.140A pdb=" N HIS B 235 " --> pdb=" O VAL B 221 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'B' and resid 61 through 65 removed outlier: 6.354A pdb=" N ASN B 61 " --> pdb=" O VAL B 130 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N VAL B 130 " --> pdb=" O ASN B 61 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N ALA B 83 " --> pdb=" O LYS B 129 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'B' and resid 70 through 73 removed outlier: 6.850A pdb=" N ASN B 149 " --> pdb=" O TYR B 73 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ARG B 74 " --> pdb=" O ASN B 149 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'B' and resid 159 through 163 removed outlier: 5.756A pdb=" N LEU B 249 " --> pdb=" O SER B 179 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'B' and resid 254 through 259 removed outlier: 6.037A pdb=" N VAL B 265 " --> pdb=" O ASP B 259 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N LEU B 270 " --> pdb=" O PHE B 308 " (cutoff:3.500A) removed outlier: 5.520A pdb=" N SER B 321 " --> pdb=" O CYS B 303 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N LYS B 305 " --> pdb=" O SER B 321 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N MET B 322 " --> pdb=" O TYR B 319 " (cutoff:3.500A) removed outlier: 7.987A pdb=" N GLU B 315 " --> pdb=" O SER B 326 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'B' and resid 573 through 580 Processing sheet with id= 35, first strand: chain 'B' and resid 586 through 592 removed outlier: 5.112A pdb=" N LEU B 586 " --> pdb=" O ILE B 548 " (cutoff:3.500A) removed outlier: 6.729A pdb=" N ASN B 542 " --> pdb=" O CYS B 592 " (cutoff:3.500A) removed outlier: 4.635A pdb=" N LYS B 530 " --> pdb=" O ASP B 551 " (cutoff:3.500A) removed outlier: 4.571A pdb=" N PHE B 535 " --> pdb=" O GLU B 643 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'B' and resid 603 through 606 removed outlier: 5.642A pdb=" N GLU B 610 " --> pdb=" O LEU B 606 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'B' and resid 37 through 40 removed outlier: 4.751A pdb=" N ASN B 37 " --> pdb=" O VAL B 46 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N VAL B 46 " --> pdb=" O ASN B 37 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'B' and resid 44 through 54 Processing sheet with id= 39, first strand: chain 'B' and resid 222 through 226 removed outlier: 3.704A pdb=" N GLU B 222 " --> pdb=" O HIS B 235 " (cutoff:3.500A) removed outlier: 5.747A pdb=" N LYS B 231 " --> pdb=" O THR B 226 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'E' and resid 305 through 309 removed outlier: 4.229A pdb=" N LEU E 307 " --> pdb=" O TYR E 338 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ASP E 340 " --> pdb=" O LEU E 307 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'E' and resid 460 through 467 removed outlier: 3.874A pdb=" N GLY E 795 " --> pdb=" O TYR E 464 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'E' and resid 475 through 479 removed outlier: 6.019A pdb=" N LEU E 484 " --> pdb=" O THR E 479 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N THR E 493 " --> pdb=" O PHE E 489 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'E' and resid 503 through 506 removed outlier: 3.542A pdb=" N SER E 506 " --> pdb=" O THR E 532 " (cutoff:3.500A) removed outlier: 4.863A pdb=" N THR E 532 " --> pdb=" O SER E 506 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'E' and resid 548 through 552 removed outlier: 6.325A pdb=" N TYR E 557 " --> pdb=" O SER E 552 " (cutoff:3.500A) removed outlier: 6.498A pdb=" N ASN E 556 " --> pdb=" O LEU E 572 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N LEU E 572 " --> pdb=" O ASN E 556 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N LEU E 569 " --> pdb=" O LEU E 578 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N THR E 576 " --> pdb=" O SER E 571 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'E' and resid 590 through 594 removed outlier: 6.228A pdb=" N TYR E 599 " --> pdb=" O SER E 594 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'E' and resid 632 through 636 removed outlier: 5.780A pdb=" N TYR E 641 " --> pdb=" O HIS E 636 " (cutoff:3.500A) removed outlier: 8.628A pdb=" N ASN E 640 " --> pdb=" O VAL E 656 " (cutoff:3.500A) removed outlier: 4.503A pdb=" N THR E 650 " --> pdb=" O SER E 646 " (cutoff:3.500A) removed outlier: 6.552A pdb=" N LEU E 653 " --> pdb=" O VAL E 662 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ASN E 660 " --> pdb=" O ASP E 655 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'E' and resid 674 through 678 removed outlier: 5.476A pdb=" N PHE E 683 " --> pdb=" O SER E 678 " (cutoff:3.500A) removed outlier: 8.560A pdb=" N ARG E 682 " --> pdb=" O ILE E 698 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'E' and resid 716 through 720 removed outlier: 6.202A pdb=" N ILE E 725 " --> pdb=" O SER E 720 " (cutoff:3.500A) removed outlier: 5.697A pdb=" N ASN E 733 " --> pdb=" O THR E 775 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N TYR E 773 " --> pdb=" O VAL E 735 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N GLY E 771 " --> pdb=" O LEU E 737 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'E' and resid 566 through 569 removed outlier: 3.649A pdb=" N VAL E 579 " --> pdb=" O LEU E 569 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'E' and resid 650 through 653 removed outlier: 3.614A pdb=" N ARG E 663 " --> pdb=" O LEU E 653 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'G' and resid 16 through 20 removed outlier: 3.576A pdb=" N ARG G 19 " --> pdb=" O LEU G 95 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N HIS G 53 " --> pdb=" O HIS G 48 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'G' and resid 85 through 88 removed outlier: 6.601A pdb=" N SER G 76 " --> pdb=" O THR G 88 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N ALA G 89 " --> pdb=" O SER G 76 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'O' and resid 64 through 67 Processing sheet with id= 54, first strand: chain 'O' and resid 78 through 83 removed outlier: 3.814A pdb=" N ILE O 88 " --> pdb=" O PHE O 81 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'P' and resid 163 through 166 removed outlier: 6.637A pdb=" N VAL P 259 " --> pdb=" O GLN P 166 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N LYS P 309 " --> pdb=" O PHE P 305 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N ILE P 292 " --> pdb=" O SER P 282 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ARG P 294 " --> pdb=" O PHE P 280 " (cutoff:3.500A) removed outlier: 5.775A pdb=" N PHE P 280 " --> pdb=" O ARG P 294 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'P' and resid 199 through 205 removed outlier: 3.969A pdb=" N THR P 209 " --> pdb=" O ILE P 204 " (cutoff:3.500A) removed outlier: 4.339A pdb=" N LYS P 218 " --> pdb=" O PHE P 214 " (cutoff:3.500A) removed outlier: 6.490A pdb=" N VAL P 169 " --> pdb=" O GLN P 256 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ASN P 173 " --> pdb=" O ASP P 252 " (cutoff:3.500A) removed outlier: 4.966A pdb=" N ASP P 252 " --> pdb=" O ASN P 173 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'Q' and resid 333 through 337 removed outlier: 3.608A pdb=" N VAL Q 334 " --> pdb=" O ASN Q 359 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N VAL Q 336 " --> pdb=" O ILE Q 357 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'Q' and resid 341 through 344 removed outlier: 3.768A pdb=" N LYS Q 341 " --> pdb=" O HIS Q 352 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'R' and resid 23 through 26 removed outlier: 5.521A pdb=" N ASP R 31 " --> pdb=" O ASP R 26 " (cutoff:3.500A) removed outlier: 6.545A pdb=" N MET R 32 " --> pdb=" O VAL R 41 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N LEU R 39 " --> pdb=" O CYS R 34 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'S' and resid 15 through 18 removed outlier: 4.307A pdb=" N ALA S 134 " --> pdb=" O CYS S 130 " (cutoff:3.500A) removed outlier: 5.072A pdb=" N TYR S 124 " --> pdb=" O VAL S 140 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'S' and resid 27 through 31 removed outlier: 3.699A pdb=" N ALA S 30 " --> pdb=" O TYR S 144 " (cutoff:3.500A) removed outlier: 5.811A pdb=" N TRP S 143 " --> pdb=" O LYS S 115 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'T' and resid 41 through 47 removed outlier: 11.283A pdb=" N THR T 52 " --> pdb=" O LEU T 85 " (cutoff:3.500A) removed outlier: 7.586A pdb=" N LEU T 85 " --> pdb=" O THR T 52 " (cutoff:3.500A) removed outlier: 5.600A pdb=" N VAL T 54 " --> pdb=" O PHE T 83 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N HIS T 81 " --> pdb=" O PHE T 56 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N ARG T 113 " --> pdb=" O GLN T 86 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N GLN T 112 " --> pdb=" O VAL T 18 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N LEU T 20 " --> pdb=" O VAL T 111 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'T' and resid 95 through 99 removed outlier: 6.778A pdb=" N VAL T 95 " --> pdb=" O GLU T 107 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS T 103 " --> pdb=" O SER T 99 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'U' and resid 71 through 77 removed outlier: 6.812A pdb=" N PHE U 71 " --> pdb=" O LEU U 99 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LEU U 99 " --> pdb=" O PHE U 71 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'U' and resid 127 through 130 removed outlier: 3.557A pdb=" N SER U 134 " --> pdb=" O CYS U 129 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'V' and resid 190 through 193 Processing sheet with id= 67, first strand: chain 'e' and resid 460 through 467 removed outlier: 3.823A pdb=" N ALA e 793 " --> pdb=" O CYS e 462 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N TYR e 464 " --> pdb=" O ALA e 793 " (cutoff:3.500A) removed outlier: 5.463A pdb=" N PHE e 466 " --> pdb=" O GLY e 795 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ALA e 794 " --> pdb=" O HIS e 782 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N HIS e 782 " --> pdb=" O ALA e 794 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'e' and resid 474 through 479 removed outlier: 6.591A pdb=" N LEU e 484 " --> pdb=" O THR e 479 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N THR e 493 " --> pdb=" O PHE e 489 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'e' and resid 548 through 552 removed outlier: 6.256A pdb=" N TYR e 557 " --> pdb=" O SER e 552 " (cutoff:3.500A) removed outlier: 6.104A pdb=" N ASN e 556 " --> pdb=" O LEU e 572 " (cutoff:3.500A) removed outlier: 5.673A pdb=" N LEU e 572 " --> pdb=" O ASN e 556 " (cutoff:3.500A) removed outlier: 6.619A pdb=" N LEU e 569 " --> pdb=" O LEU e 578 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N THR e 576 " --> pdb=" O SER e 571 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'e' and resid 590 through 594 removed outlier: 6.222A pdb=" N TYR e 599 " --> pdb=" O SER e 594 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'e' and resid 632 through 636 removed outlier: 5.758A pdb=" N TYR e 641 " --> pdb=" O HIS e 636 " (cutoff:3.500A) removed outlier: 8.277A pdb=" N ASN e 640 " --> pdb=" O VAL e 656 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ARG e 652 " --> pdb=" O THR e 644 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ARG e 663 " --> pdb=" O LEU e 653 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'e' and resid 674 through 678 removed outlier: 5.271A pdb=" N PHE e 683 " --> pdb=" O SER e 678 " (cutoff:3.500A) removed outlier: 8.422A pdb=" N ARG e 682 " --> pdb=" O ILE e 698 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'e' and resid 716 through 720 removed outlier: 6.673A pdb=" N ILE e 725 " --> pdb=" O SER e 720 " (cutoff:3.500A) removed outlier: 6.290A pdb=" N ASN e 733 " --> pdb=" O THR e 775 " (cutoff:3.500A) removed outlier: 4.322A pdb=" N TYR e 773 " --> pdb=" O VAL e 735 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N LEU e 737 " --> pdb=" O GLY e 771 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N GLY e 771 " --> pdb=" O LEU e 737 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'e' and resid 566 through 569 removed outlier: 3.834A pdb=" N VAL e 579 " --> pdb=" O LEU e 569 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'f' and resid 94 through 98 removed outlier: 3.505A pdb=" N LEU f 104 " --> pdb=" O ALA f 97 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'o' and resid 85 through 89 Processing sheet with id= 77, first strand: chain 'o' and resid 189 through 193 removed outlier: 3.772A pdb=" N GLU o 201 " --> pdb=" O ARG o 190 " (cutoff:3.500A) removed outlier: 5.094A pdb=" N LEU o 198 " --> pdb=" O LEU o 216 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'o' and resid 376 through 379 removed outlier: 6.876A pdb=" N ASP o 376 " --> pdb=" O GLY o 471 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N VAL o 456 " --> pdb=" O HIS o 472 " (cutoff:3.500A) removed outlier: 4.683A pdb=" N ASP o 454 " --> pdb=" O VAL o 474 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N THR o 365 " --> pdb=" O MET o 501 " (cutoff:3.500A) removed outlier: 6.623A pdb=" N PHE o 361 " --> pdb=" O LEU o 505 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N LEU o 484 " --> pdb=" O THR o 368 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain 'o' and resid 390 through 394 removed outlier: 4.776A pdb=" N TYR o 444 " --> pdb=" O VAL o 394 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N TYR o 418 " --> pdb=" O GLU o 447 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'o' and resid 602 through 605 No H-bonds generated for sheet with id= 80 Processing sheet with id= 81, first strand: chain 'o' and resid 901 through 906 removed outlier: 3.569A pdb=" N LEU o 906 " --> pdb=" O SER o 975 " (cutoff:3.500A) removed outlier: 9.023A pdb=" N SER o 975 " --> pdb=" O LEU o 906 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 'o' and resid 1172 through 1177 removed outlier: 3.680A pdb=" N ASN o1172 " --> pdb=" O GLU o1215 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N LEU o1211 " --> pdb=" O TYR o1176 " (cutoff:3.500A) removed outlier: 7.761A pdb=" N TRP o1210 " --> pdb=" O ILE o1261 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N ILE o1261 " --> pdb=" O TRP o1210 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N LEU o1255 " --> pdb=" O LEU o1216 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 'o' and resid 1306 through 1309 removed outlier: 4.404A pdb=" N LYS o1306 " --> pdb=" O ASP o1339 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N GLU o1337 " --> pdb=" O TYR o1308 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N SER o1138 " --> pdb=" O ASN o1360 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 'o' and resid 1318 through 1323 removed outlier: 4.490A pdb=" N GLU o1327 " --> pdb=" O THR o1323 " (cutoff:3.500A) Processing sheet with id= 85, first strand: chain 'p' and resid 64 through 68 removed outlier: 3.657A pdb=" N ILE p 65 " --> pdb=" O LEU p 86 " (cutoff:3.500A) removed outlier: 5.399A pdb=" N LEU p 86 " --> pdb=" O ILE p 65 " (cutoff:3.500A) removed outlier: 6.432A pdb=" N ASP p 127 " --> pdb=" O GLU p 89 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N ILE p 91 " --> pdb=" O TYR p 125 " (cutoff:3.500A) removed outlier: 6.861A pdb=" N TYR p 125 " --> pdb=" O ILE p 91 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N LEU p 140 " --> pdb=" O VAL p 132 " (cutoff:3.500A) Processing sheet with id= 86, first strand: chain 'p' and resid 97 through 100 removed outlier: 4.601A pdb=" N ALA p 104 " --> pdb=" O GLU p 100 " (cutoff:3.500A) Processing sheet with id= 87, first strand: chain 'p' and resid 184 through 187 Processing sheet with id= 88, first strand: chain 'p' and resid 203 through 209 removed outlier: 4.854A pdb=" N THR p 204 " --> pdb=" O ARG p 222 " (cutoff:3.500A) removed outlier: 4.683A pdb=" N ARG p 222 " --> pdb=" O THR p 204 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N TYR p 217 " --> pdb=" O MET p 239 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N CYS p 221 " --> pdb=" O ILE p 235 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ILE p 235 " --> pdb=" O CYS p 221 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N TRP p 236 " --> pdb=" O THR p 259 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N LEU p 240 " --> pdb=" O ARG p 255 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N ARG p 255 " --> pdb=" O LEU p 240 " (cutoff:3.500A) Processing sheet with id= 89, first strand: chain 'p' and resid 530 through 533 removed outlier: 5.131A pdb=" N ARG p 620 " --> pdb=" O SER p 533 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ARG p 623 " --> pdb=" O ILE p 665 " (cutoff:3.500A) Processing sheet with id= 90, first strand: chain 'p' and resid 574 through 578 removed outlier: 3.818A pdb=" N GLY p 575 " --> pdb=" O ILE p 567 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N ARG p 610 " --> pdb=" O ALA p 564 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ILE p 614 " --> pdb=" O PHE p 568 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLU p 611 " --> pdb=" O ASP p 606 " (cutoff:3.500A) Processing sheet with id= 91, first strand: chain 'p' and resid 746 through 752 removed outlier: 5.971A pdb=" N THR p 746 " --> pdb=" O SER p 813 " (cutoff:3.500A) removed outlier: 6.417A pdb=" N SER p 813 " --> pdb=" O THR p 746 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL p 750 " --> pdb=" O VAL p 809 " (cutoff:3.500A) removed outlier: 7.986A pdb=" N ARG p 807 " --> pdb=" O TYR p 752 " (cutoff:3.500A) removed outlier: 6.860A pdb=" N ARG p 922 " --> pdb=" O ASP p 905 " (cutoff:3.500A) removed outlier: 5.929A pdb=" N VAL p 926 " --> pdb=" O THR p 901 " (cutoff:3.500A) removed outlier: 8.957A pdb=" N THR p 901 " --> pdb=" O VAL p 926 " (cutoff:3.500A) removed outlier: 6.949A pdb=" N GLU p 900 " --> pdb=" O GLY p 862 " (cutoff:3.500A) removed outlier: 6.477A pdb=" N GLY p 862 " --> pdb=" O GLU p 900 " (cutoff:3.500A) removed outlier: 4.797A pdb=" N VAL p 858 " --> pdb=" O VAL p 904 " (cutoff:3.500A) Processing sheet with id= 92, first strand: chain 'p' and resid 758 through 761 removed outlier: 3.517A pdb=" N THR p 760 " --> pdb=" O GLY p 997 " (cutoff:3.500A) Processing sheet with id= 93, first strand: chain 'p' and resid 776 through 782 removed outlier: 4.461A pdb=" N PHE p1042 " --> pdb=" O ILE p 782 " (cutoff:3.500A) Processing sheet with id= 94, first strand: chain 'p' and resid 827 through 830 removed outlier: 4.653A pdb=" N GLY p 868 " --> pdb=" O GLU p 830 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N ILE p 867 " --> pdb=" O THR p 894 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N THR p 888 " --> pdb=" O LEU p 873 " (cutoff:3.500A) Processing sheet with id= 95, first strand: chain 'p' and resid 933 through 936 removed outlier: 5.382A pdb=" N ASP p 933 " --> pdb=" O CYS p 945 " (cutoff:3.500A) Processing sheet with id= 96, first strand: chain 'p' and resid 1114 through 1119 Processing sheet with id= 97, first strand: chain 'p' and resid 1126 through 1130 Processing sheet with id= 98, first strand: chain 'p' and resid 121 through 125 No H-bonds generated for sheet with id= 98 Processing sheet with id= 99, first strand: chain 'p' and resid 906 through 911 removed outlier: 3.747A pdb=" N GLN p 906 " --> pdb=" O ARG p 922 " (cutoff:3.500A) Processing sheet with id=100, first strand: chain 'q' and resid 8 through 12 removed outlier: 6.522A pdb=" N LYS q 20 " --> pdb=" O THR q 12 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N PHE q 21 " --> pdb=" O TYR q 231 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N GLU q 234 " --> pdb=" O GLY q 181 " (cutoff:3.500A) removed outlier: 6.107A pdb=" N GLY q 181 " --> pdb=" O GLU q 234 " (cutoff:3.500A) Processing sheet with id=101, first strand: chain 'q' and resid 48 through 53 removed outlier: 3.575A pdb=" N TRP q 49 " --> pdb=" O TYR q 164 " (cutoff:3.500A) removed outlier: 6.867A pdb=" N ARG q 160 " --> pdb=" O ASP q 53 " (cutoff:3.500A) removed outlier: 4.920A pdb=" N GLU q 158 " --> pdb=" O SER q 56 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ALA q 54 " --> pdb=" O ARG q 160 " (cutoff:3.500A) Processing sheet with id=102, first strand: chain 'q' and resid 98 through 107 removed outlier: 3.530A pdb=" N VAL q 99 " --> pdb=" O ALA q 165 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ALA q 163 " --> pdb=" O PHE q 101 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N GLN q 157 " --> pdb=" O CYS q 107 " (cutoff:3.500A) Processing sheet with id=103, first strand: chain 's' and resid 60 through 63 removed outlier: 3.751A pdb=" N VAL s 60 " --> pdb=" O VAL s 74 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N ARG s 101 " --> pdb=" O GLN s 71 " (cutoff:3.500A) Processing sheet with id=104, first strand: chain 's' and resid 146 through 151 removed outlier: 3.709A pdb=" N GLU s 147 " --> pdb=" O ILE s 194 " (cutoff:3.500A) removed outlier: 4.626A pdb=" N VAL s 190 " --> pdb=" O MET s 151 " (cutoff:3.500A) removed outlier: 4.564A pdb=" N GLN s 189 " --> pdb=" O VAL s 209 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N SER s 197 " --> pdb=" O GLY s 201 " (cutoff:3.500A) Processing sheet with id=105, first strand: chain 't' and resid 106 through 109 Processing sheet with id=106, first strand: chain 'u' and resid 6 through 13 removed outlier: 5.767A pdb=" N LEU u 67 " --> pdb=" O GLY u 57 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N GLY u 57 " --> pdb=" O LEU u 67 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N ASN u 53 " --> pdb=" O LYS u 71 " (cutoff:3.500A) Processing sheet with id=107, first strand: chain 'u' and resid 84 through 88 Processing sheet with id=108, first strand: chain 'u' and resid 97 through 100 Processing sheet with id=109, first strand: chain 'v' and resid 5 through 12 removed outlier: 4.974A pdb=" N ASP v 54 " --> pdb=" O VAL v 12 " (cutoff:3.500A) removed outlier: 5.088A pdb=" N LYS v 55 " --> pdb=" O LEU v 148 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N SER v 139 " --> pdb=" O VAL v 96 " (cutoff:3.500A) Processing sheet with id=110, first strand: chain 'v' and resid 26 through 33 removed outlier: 5.107A pdb=" N MET v 37 " --> pdb=" O SER v 32 " (cutoff:3.500A) removed outlier: 5.380A pdb=" N LEU v 122 " --> pdb=" O ASP v 42 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLY v 127 " --> pdb=" O LEU v 112 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N SER v 113 " --> pdb=" O GLU v 100 " (cutoff:3.500A) removed outlier: 4.141A pdb=" N ARG v 98 " --> pdb=" O TYR v 115 " (cutoff:3.500A) Processing sheet with id=111, first strand: chain 'w' and resid 25 through 28 Processing sheet with id=112, first strand: chain 'y' and resid 18 through 24 removed outlier: 5.762A pdb=" N LYS y 18 " --> pdb=" O ASN y 36 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N THR y 20 " --> pdb=" O THR y 34 " (cutoff:3.500A) removed outlier: 4.963A pdb=" N ALA y 30 " --> pdb=" O ASP y 24 " (cutoff:3.500A) removed outlier: 5.730A pdb=" N ASN y 29 " --> pdb=" O THR y 77 " (cutoff:3.500A) Processing sheet with id=113, first strand: chain 'z' and resid 23 through 27 removed outlier: 5.089A pdb=" N THR z 24 " --> pdb=" O CYS z 19 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N CYS z 19 " --> pdb=" O THR z 24 " (cutoff:3.500A) removed outlier: 7.521A pdb=" N ILE z 43 " --> pdb=" O GLY z 20 " (cutoff:3.500A) 4581 hydrogen bonds defined for protein. 13578 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: 53.17 Time building geometry restraints manager: 34.26 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.40: 46621 1.40 - 1.62: 68023 1.62 - 1.84: 1000 1.84 - 2.06: 2 2.06 - 2.28: 12 Bond restraints: 115658 Sorted by residual: bond pdb=" C THR 6 432 " pdb=" N GLN 6 433 " ideal model delta sigma weight residual 1.332 1.427 -0.094 1.29e-02 6.01e+03 5.34e+01 bond pdb=" C ASN B 61 " pdb=" O ASN B 61 " ideal model delta sigma weight residual 1.239 1.177 0.061 9.60e-03 1.09e+04 4.09e+01 bond pdb=" C ARG F 395 " pdb=" O ARG F 395 " ideal model delta sigma weight residual 1.237 1.319 -0.082 1.39e-02 5.18e+03 3.50e+01 bond pdb=" N LEU V 175 " pdb=" CA LEU V 175 " ideal model delta sigma weight residual 1.455 1.493 -0.038 7.00e-03 2.04e+04 2.97e+01 bond pdb=" C ASP o 750 " pdb=" O ASP o 750 " ideal model delta sigma weight residual 1.237 1.179 0.058 1.16e-02 7.43e+03 2.46e+01 ... (remaining 115653 not shown) Histogram of bond angle deviations from ideal: 73.06 - 86.14: 12 86.14 - 99.22: 34 99.22 - 112.29: 59342 112.29 - 125.37: 95474 125.37 - 138.45: 2180 Bond angle restraints: 157042 Sorted by residual: angle pdb=" O3' DC Y 21 " pdb=" C3' DC Y 21 " pdb=" C2' DC Y 21 " ideal model delta sigma weight residual 111.50 93.54 17.96 1.50e+00 4.44e-01 1.43e+02 angle pdb=" N ASP 7 33 " pdb=" CA ASP 7 33 " pdb=" C ASP 7 33 " ideal model delta sigma weight residual 111.69 97.58 14.11 1.23e+00 6.61e-01 1.32e+02 angle pdb=" N PRO 2 269 " pdb=" CA PRO 2 269 " pdb=" CB PRO 2 269 " ideal model delta sigma weight residual 103.23 110.27 -7.04 6.70e-01 2.23e+00 1.10e+02 angle pdb=" N HIS B 491 " pdb=" CA HIS B 491 " pdb=" C HIS B 491 " ideal model delta sigma weight residual 111.28 100.70 10.58 1.09e+00 8.42e-01 9.43e+01 angle pdb=" N PRO 6 400 " pdb=" CA PRO 6 400 " pdb=" C PRO 6 400 " ideal model delta sigma weight residual 113.53 100.24 13.29 1.39e+00 5.18e-01 9.14e+01 ... (remaining 157037 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.82: 68083 35.82 - 71.63: 1942 71.63 - 107.45: 82 107.45 - 143.27: 1 143.27 - 179.09: 2 Dihedral angle restraints: 70110 sinusoidal: 29426 harmonic: 40684 Sorted by residual: dihedral pdb=" N LYS o 581 " pdb=" C LYS o 581 " pdb=" CA LYS o 581 " pdb=" CB LYS o 581 " ideal model delta harmonic sigma weight residual 122.80 144.41 -21.61 0 2.50e+00 1.60e-01 7.47e+01 dihedral pdb=" C LYS o 581 " pdb=" N LYS o 581 " pdb=" CA LYS o 581 " pdb=" CB LYS o 581 " ideal model delta harmonic sigma weight residual -122.60 -143.63 21.03 0 2.50e+00 1.60e-01 7.07e+01 dihedral pdb=" C ARG A 821 " pdb=" N ARG A 821 " pdb=" CA ARG A 821 " pdb=" CB ARG A 821 " ideal model delta harmonic sigma weight residual -122.60 -143.03 20.43 0 2.50e+00 1.60e-01 6.68e+01 ... (remaining 70107 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.185: 17100 0.185 - 0.369: 447 0.369 - 0.554: 28 0.554 - 0.738: 5 0.738 - 0.923: 4 Chirality restraints: 17584 Sorted by residual: chirality pdb=" CA LYS o 581 " pdb=" N LYS o 581 " pdb=" C LYS o 581 " pdb=" CB LYS o 581 " both_signs ideal model delta sigma weight residual False 2.51 1.59 0.92 2.00e-01 2.50e+01 2.13e+01 chirality pdb=" CA CYS t 76 " pdb=" N CYS t 76 " pdb=" C CYS t 76 " pdb=" CB CYS t 76 " both_signs ideal model delta sigma weight residual False 2.51 1.63 0.88 2.00e-01 2.50e+01 1.94e+01 chirality pdb=" C3' DA X -26 " pdb=" C4' DA X -26 " pdb=" O3' DA X -26 " pdb=" C2' DA X -26 " both_signs ideal model delta sigma weight residual False -2.66 -1.79 -0.87 2.00e-01 2.50e+01 1.91e+01 ... (remaining 17581 not shown) Planarity restraints: 19783 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA GLU T 122 " 0.027 2.00e-02 2.50e+03 5.86e-02 3.43e+01 pdb=" C GLU T 122 " -0.101 2.00e-02 2.50e+03 pdb=" O GLU T 122 " 0.040 2.00e-02 2.50e+03 pdb=" N ASN T 123 " 0.034 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA PRO A 969 " 0.028 2.00e-02 2.50e+03 5.77e-02 3.33e+01 pdb=" C PRO A 969 " -0.100 2.00e-02 2.50e+03 pdb=" O PRO A 969 " 0.039 2.00e-02 2.50e+03 pdb=" N ASN A 970 " 0.033 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ARG 6 645 " -0.028 2.00e-02 2.50e+03 5.65e-02 3.19e+01 pdb=" C ARG 6 645 " 0.098 2.00e-02 2.50e+03 pdb=" O ARG 6 645 " -0.037 2.00e-02 2.50e+03 pdb=" N ALA 6 646 " -0.032 2.00e-02 2.50e+03 ... (remaining 19780 not shown) Histogram of nonbonded interaction distances: 1.32 - 2.04: 103 2.04 - 2.75: 16125 2.75 - 3.47: 153351 3.47 - 4.18: 264956 4.18 - 4.90: 461241 Nonbonded interactions: 895776 Sorted by model distance: nonbonded pdb=" O2 DC X -11 " pdb=" N2 DG Y 11 " model vdw 1.322 2.520 nonbonded pdb=" OE1 GLU F 366 " pdb=" NH2 ARG F 402 " model vdw 1.505 2.520 nonbonded pdb=" CD2 LEU 6 364 " pdb=" CB SER 6 408 " model vdw 1.518 3.860 nonbonded pdb=" O ALA 1 208 " pdb=" CG PRO 1 212 " model vdw 1.550 3.440 nonbonded pdb=" O GLU 0 94 " pdb=" CD2 PHE 0 98 " model vdw 1.579 3.340 ... (remaining 895771 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 'E' and (resid 209 through 343 or resid 363 through 798)) selection = (chain 'e' and (resid 209 through 378 or resid 417 through 747 or resid 754 thro \ ugh 798)) } ncs_group { reference = (chain 'F' and (resid 10 through 150 or resid 210 or resid 214 through 473)) selection = (chain 'f' and (resid 10 through 106 or (resid 107 through 108 and (name N or na \ me CA or name C or name O or name CB )) or resid 109 through 123 or (resid 124 a \ nd (name N or name CA or name C or name O or name CB )) or resid 125 through 473 \ )) } ncs_group { reference = chain 'I' selection = (chain 'i' and resid 13 through 132) } ncs_group { reference = chain 'J' selection = (chain 'j' and (resid 114 through 177 or resid 192 through 217)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as 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: 4.480 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.080 Extract box with map and model: 25.350 Check model and map are aligned: 1.080 Set scattering table: 0.710 Process input model: 294.360 Find NCS groups from input model: 4.310 Set up NCS constraints: 0.460 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.670 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 333.520 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.0162 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 : 0.008 0.098 115658 Z= 0.525 Angle : 1.107 17.964 157042 Z= 0.726 Chirality : 0.074 0.923 17584 Planarity : 0.007 0.104 19783 Dihedral : 15.487 179.086 43706 Min Nonbonded Distance : 1.322 Molprobity Statistics. All-atom Clashscore : 21.13 Ramachandran Plot: Outliers : 0.82 % Allowed : 7.30 % Favored : 91.88 % Rotamer: Outliers : 3.22 % Allowed : 7.01 % Favored : 89.77 % Cbeta Deviations : 0.47 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.64 (0.06), residues: 13709 helix: -2.29 (0.06), residues: 5593 sheet: -1.74 (0.12), residues: 1664 loop : -2.66 (0.07), residues: 6452 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.086 0.003 TRP T 19 HIS 0.021 0.002 HIS 4 161 PHE 0.036 0.002 PHE 4 215 TYR 0.070 0.002 TYR 2 228 ARG 0.048 0.001 ARG u 144 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27418 Ramachandran restraints generated. 13709 Oldfield, 0 Emsley, 13709 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27418 Ramachandran restraints generated. 13709 Oldfield, 0 Emsley, 13709 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1306 residues out of total 12333 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 385 poor density : 921 time to evaluate : 9.122 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "MET 3 157 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 376 LEU cc_start: -0.3975 (OUTLIER) cc_final: -0.4206 (mt) REVERT: 1 411 MET cc_start: -0.2273 (tpp) cc_final: -0.2783 (tpt) REVERT: 2 57 MET cc_start: -0.3007 (mtp) cc_final: -0.6041 (ttt) REVERT: 3 51 MET cc_start: -0.1331 (mtp) cc_final: -0.1739 (mtt) REVERT: 3 178 MET cc_start: -0.1980 (mmt) cc_final: -0.2940 (ptt) REVERT: 4 215 PHE cc_start: -0.3521 (OUTLIER) cc_final: -0.4392 (t80) REVERT: 4 346 VAL cc_start: 0.0971 (OUTLIER) cc_final: 0.0684 (m) REVERT: 4 347 THR cc_start: 0.0668 (OUTLIER) cc_final: 0.0180 (m) REVERT: 4 355 ILE cc_start: -0.2346 (OUTLIER) cc_final: -0.2702 (mm) REVERT: 6 276 MET cc_start: -0.2356 (ptt) cc_final: -0.2740 (ptt) REVERT: 6 303 ASN cc_start: -0.4128 (OUTLIER) cc_final: -0.5514 (m-40) REVERT: 6 305 ASP cc_start: 0.0405 (OUTLIER) cc_final: -0.0057 (m-30) REVERT: 6 310 LEU cc_start: -0.3403 (OUTLIER) cc_final: -0.4479 (tt) REVERT: 6 327 MET cc_start: -0.2063 (ttt) cc_final: -0.3039 (tpp) REVERT: 6 415 HIS cc_start: -0.1000 (OUTLIER) cc_final: -0.1531 (m90) REVERT: 6 422 GLU cc_start: -0.0083 (OUTLIER) cc_final: -0.0424 (pp20) REVERT: 6 473 GLU cc_start: -0.0848 (OUTLIER) cc_final: -0.1486 (pt0) REVERT: 6 514 MET cc_start: 0.2189 (tpt) cc_final: 0.1771 (tpt) REVERT: 6 528 LYS cc_start: -0.3225 (OUTLIER) cc_final: -0.4746 (tptt) REVERT: 6 534 TYR cc_start: -0.0087 (OUTLIER) cc_final: -0.0889 (t80) REVERT: 6 601 LYS cc_start: -0.2780 (OUTLIER) cc_final: -0.3256 (pttt) REVERT: 6 650 MET cc_start: 0.0514 (OUTLIER) cc_final: -0.0010 (mmp) REVERT: 6 670 MET cc_start: 0.0078 (tpt) cc_final: -0.0410 (mmp) REVERT: 6 696 MET cc_start: -0.1092 (ttp) cc_final: -0.1424 (ttp) REVERT: 7 17 ILE cc_start: 0.3640 (OUTLIER) cc_final: 0.3085 (tp) REVERT: 7 57 MET cc_start: -0.0667 (mtp) cc_final: -0.1977 (mmt) REVERT: 9 165 ARG cc_start: -0.2251 (tpp-160) cc_final: -0.2599 (mmt180) REVERT: 9 234 GLU cc_start: -0.2240 (OUTLIER) cc_final: -0.4104 (pt0) REVERT: A 500 LEU cc_start: -0.3061 (OUTLIER) cc_final: -0.3307 (tp) REVERT: A 511 LEU cc_start: -0.0711 (OUTLIER) cc_final: -0.1973 (mp) REVERT: A 661 GLU cc_start: -0.2977 (OUTLIER) cc_final: -0.5942 (pt0) REVERT: A 711 ASP cc_start: -0.0942 (OUTLIER) cc_final: -0.1803 (p0) REVERT: A 827 MET cc_start: -0.1159 (tpp) cc_final: -0.1547 (tpt) REVERT: A 942 MET cc_start: -0.1028 (mmm) cc_final: -0.1792 (mmm) REVERT: B 334 MET cc_start: -0.4225 (ptm) cc_final: -0.4606 (mtt) REVERT: B 431 LEU cc_start: -0.3501 (OUTLIER) cc_final: -0.4182 (mt) REVERT: B 457 MET cc_start: -0.1316 (mmt) cc_final: -0.2308 (tpt) REVERT: B 496 MET cc_start: -0.3842 (mtm) cc_final: -0.4668 (ttt) REVERT: B 614 MET cc_start: -0.2554 (mtt) cc_final: -0.2981 (mtt) REVERT: B 634 MET cc_start: -0.3249 (mtm) cc_final: -0.4028 (mtt) REVERT: B 753 MET cc_start: -0.4683 (ttm) cc_final: -0.4928 (ttm) REVERT: D 873 LEU cc_start: -0.6158 (OUTLIER) cc_final: -0.7164 (pp) REVERT: D 888 LYS cc_start: -0.4801 (OUTLIER) cc_final: -0.6207 (tttt) REVERT: F 26 MET cc_start: -0.3370 (ttm) cc_final: -0.5730 (tpt) REVERT: F 55 LEU cc_start: 0.5068 (OUTLIER) cc_final: 0.4761 (tt) REVERT: F 62 LYS cc_start: -0.0870 (OUTLIER) cc_final: -0.3105 (mttt) REVERT: F 290 MET cc_start: -0.3658 (mtm) cc_final: -0.5112 (ttt) REVERT: F 427 LEU cc_start: 0.6742 (OUTLIER) cc_final: 0.6526 (mm) REVERT: G 131 ILE cc_start: 0.0063 (OUTLIER) cc_final: -0.0843 (tt) REVERT: H 132 LYS cc_start: -0.2289 (OUTLIER) cc_final: -0.3640 (tttt) REVERT: I 26 MET cc_start: -0.3515 (mmt) cc_final: -0.3986 (mtt) REVERT: I 31 TYR cc_start: -0.2468 (OUTLIER) cc_final: -0.4681 (m-80) REVERT: I 60 HIS cc_start: -0.3351 (OUTLIER) cc_final: -0.5185 (m170) REVERT: I 63 LYS cc_start: -0.2587 (OUTLIER) cc_final: -0.2860 (ptpp) REVERT: J 121 MET cc_start: 0.0341 (mtt) cc_final: -0.0635 (ptt) REVERT: J 176 MET cc_start: -0.0238 (mtt) cc_final: -0.2136 (ptt) REVERT: J 192 LYS cc_start: 0.2389 (OUTLIER) cc_final: 0.1989 (pttp) REVERT: Q 57 ASP cc_start: 0.0516 (OUTLIER) cc_final: -0.0419 (m-30) REVERT: Q 315 ASN cc_start: 0.4884 (m-40) cc_final: 0.4472 (t0) REVERT: R 120 GLU cc_start: 0.0497 (OUTLIER) cc_final: 0.0274 (tp30) REVERT: S 29 MET cc_start: 0.0717 (ttm) cc_final: -0.0123 (ttt) REVERT: T 124 TYR cc_start: 0.0282 (t80) cc_final: -0.0921 (m-80) REVERT: T 160 GLN cc_start: -0.1085 (OUTLIER) cc_final: -0.3024 (pm20) REVERT: T 161 TYR cc_start: 0.0770 (t80) cc_final: -0.3347 (m-80) REVERT: T 187 LEU cc_start: -0.4199 (OUTLIER) cc_final: -0.4451 (tt) REVERT: T 192 GLU cc_start: -0.0164 (OUTLIER) cc_final: -0.1225 (mm-30) REVERT: T 211 VAL cc_start: -0.2741 (OUTLIER) cc_final: -0.2996 (p) REVERT: T 215 GLU cc_start: -0.1824 (OUTLIER) cc_final: -0.3403 (mm-30) REVERT: U 28 ILE cc_start: -0.3476 (OUTLIER) cc_final: -0.3679 (mt) REVERT: U 48 MET cc_start: -0.1196 (ttt) cc_final: -0.1585 (ttt) REVERT: U 101 ASN cc_start: -0.1336 (OUTLIER) cc_final: -0.1625 (p0) REVERT: U 185 GLU cc_start: -0.1550 (OUTLIER) cc_final: -0.1815 (mt-10) REVERT: U 192 ARG cc_start: -0.0460 (OUTLIER) cc_final: -0.1380 (ttt180) REVERT: V 85 MET cc_start: -0.1733 (ttm) cc_final: -0.2546 (mtm) REVERT: V 161 ARG cc_start: -0.1001 (OUTLIER) cc_final: -0.3296 (tpp-160) REVERT: V 218 LYS cc_start: -0.3236 (OUTLIER) cc_final: -0.3729 (ttpt) REVERT: V 222 SER cc_start: 0.0203 (OUTLIER) cc_final: -0.0265 (m) REVERT: V 229 ASP cc_start: -0.0681 (OUTLIER) cc_final: -0.1514 (t0) REVERT: c 73 MET cc_start: -0.3197 (mmm) cc_final: -0.5706 (ttm) REVERT: e 247 MET cc_start: -0.2077 (mtp) cc_final: -0.2303 (mtp) REVERT: e 528 MET cc_start: 0.0162 (mmt) cc_final: -0.1592 (mmt) REVERT: e 703 MET cc_start: -0.0316 (ttp) cc_final: -0.1278 (mtm) REVERT: f 290 MET cc_start: -0.1123 (mtt) cc_final: -0.1691 (mmt) REVERT: i 26 MET cc_start: 0.0068 (mmp) cc_final: -0.3103 (tpt) REVERT: i 39 MET cc_start: -0.1283 (mmp) cc_final: -0.1724 (tpt) REVERT: k 154 MET cc_start: -0.2623 (tpp) cc_final: -0.3613 (ttt) REVERT: m 39 MET cc_start: -0.2198 (mtp) cc_final: -0.3579 (mtt) REVERT: m 40 MET cc_start: -0.1696 (mtp) cc_final: -0.3306 (mmt) REVERT: o 79 THR cc_start: 0.4857 (p) cc_final: 0.4548 (p) REVERT: o 329 MET cc_start: 0.0172 (tmm) cc_final: -0.2768 (mtp) REVERT: o 466 LYS cc_start: 0.0344 (ptmt) cc_final: -0.0888 (pttp) REVERT: o 904 GLN cc_start: 0.0912 (mt0) cc_final: -0.1168 (mt0) REVERT: o 1173 THR cc_start: 0.7035 (p) cc_final: 0.6300 (p) REVERT: o 1279 MET cc_start: -0.1107 (tmm) cc_final: -0.1489 (ttt) REVERT: o 1292 MET cc_start: -0.4058 (mmp) cc_final: -0.6113 (ttp) REVERT: o 1394 ASN cc_start: 0.2691 (t0) cc_final: 0.2354 (m-40) REVERT: o 1423 ASP cc_start: 0.1178 (OUTLIER) cc_final: 0.0937 (m-30) REVERT: o 1473 LEU cc_start: -0.1985 (OUTLIER) cc_final: -0.2607 (mt) REVERT: p 43 GLN cc_start: -0.1310 (OUTLIER) cc_final: -0.2328 (mm-40) REVERT: p 51 ILE cc_start: -0.1280 (OUTLIER) cc_final: -0.1498 (mm) REVERT: p 290 TYR cc_start: 0.0559 (m-80) cc_final: -0.1047 (m-10) REVERT: p 508 MET cc_start: 0.0141 (mtt) cc_final: -0.0633 (ptp) REVERT: p 577 HIS cc_start: -0.1892 (t-90) cc_final: -0.2565 (t-90) REVERT: p 758 LEU cc_start: 0.2684 (mt) cc_final: 0.1211 (pp) REVERT: p 764 MET cc_start: 0.0295 (mtm) cc_final: 0.0081 (ppp) REVERT: p 841 ARG cc_start: 0.2865 (mtt-85) cc_final: 0.2073 (ttm170) REVERT: s 121 MET cc_start: -0.4779 (pmm) cc_final: -0.6112 (mtt) REVERT: t 75 MET cc_start: 0.2528 (mtp) cc_final: 0.1782 (mmp) REVERT: u 117 MET cc_start: -0.1254 (mtm) cc_final: -0.4568 (ttp) REVERT: w 80 ARG cc_start: 0.0395 (mtt90) cc_final: -0.3460 (ptm160) REVERT: x 62 TYR cc_start: 0.1165 (m-80) cc_final: 0.0521 (m-10) REVERT: z 15 MET cc_start: 0.1102 (mpp) cc_final: -0.1476 (ttm) outliers start: 385 outliers final: 77 residues processed: 1283 average time/residue: 0.9697 time to fit residues: 2116.1395 Evaluate side-chains 776 residues out of total 12333 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 129 poor density : 647 time to evaluate : 9.075 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 363 LEU Chi-restraints excluded: chain 1 residue 372 ILE Chi-restraints excluded: chain 1 residue 376 LEU Chi-restraints excluded: chain 2 residue 186 ILE Chi-restraints excluded: chain 2 residue 301 LEU Chi-restraints excluded: chain 2 residue 313 VAL Chi-restraints excluded: chain 3 residue 157 MET Chi-restraints excluded: chain 4 residue 23 LEU Chi-restraints excluded: chain 4 residue 215 PHE Chi-restraints excluded: chain 4 residue 346 VAL Chi-restraints excluded: chain 4 residue 347 THR Chi-restraints excluded: chain 4 residue 355 ILE Chi-restraints excluded: chain 4 residue 407 VAL Chi-restraints excluded: chain 6 residue 157 LYS Chi-restraints excluded: chain 6 residue 297 PHE Chi-restraints excluded: chain 6 residue 300 ASP Chi-restraints excluded: chain 6 residue 302 VAL Chi-restraints excluded: chain 6 residue 303 ASN Chi-restraints excluded: chain 6 residue 305 ASP Chi-restraints excluded: chain 6 residue 310 LEU Chi-restraints excluded: chain 6 residue 357 VAL Chi-restraints excluded: chain 6 residue 381 TRP Chi-restraints excluded: chain 6 residue 415 HIS Chi-restraints excluded: chain 6 residue 422 GLU Chi-restraints excluded: chain 6 residue 435 TRP Chi-restraints excluded: chain 6 residue 464 LEU Chi-restraints excluded: chain 6 residue 473 GLU Chi-restraints excluded: chain 6 residue 528 LYS Chi-restraints excluded: chain 6 residue 534 TYR Chi-restraints excluded: chain 6 residue 597 LYS Chi-restraints excluded: chain 6 residue 601 LYS Chi-restraints excluded: chain 6 residue 648 LYS Chi-restraints excluded: chain 6 residue 650 MET Chi-restraints excluded: chain 7 residue 17 ILE Chi-restraints excluded: chain 7 residue 31 THR Chi-restraints excluded: chain 7 residue 35 LYS Chi-restraints excluded: chain 7 residue 48 LYS Chi-restraints excluded: chain 7 residue 49 THR Chi-restraints excluded: chain 7 residue 63 TYR Chi-restraints excluded: chain 7 residue 98 GLU Chi-restraints excluded: chain 7 residue 425 THR Chi-restraints excluded: chain 8 residue 195 ASP Chi-restraints excluded: chain 9 residue 234 GLU Chi-restraints excluded: chain A residue 500 LEU Chi-restraints excluded: chain A residue 511 LEU Chi-restraints excluded: chain A residue 661 GLU Chi-restraints excluded: chain A residue 711 ASP Chi-restraints excluded: chain A residue 730 PHE Chi-restraints excluded: chain A residue 1052 ARG Chi-restraints excluded: chain B residue 71 ARG Chi-restraints excluded: chain B residue 431 LEU Chi-restraints excluded: chain B residue 559 LYS Chi-restraints excluded: chain B residue 603 LYS Chi-restraints excluded: chain D residue 873 LEU Chi-restraints excluded: chain D residue 877 PRO Chi-restraints excluded: chain D residue 888 LYS Chi-restraints excluded: chain D residue 898 VAL Chi-restraints excluded: chain D residue 924 LYS Chi-restraints excluded: chain D residue 1006 LEU Chi-restraints excluded: chain E residue 450 ARG Chi-restraints excluded: chain E residue 513 LEU Chi-restraints excluded: chain E residue 745 GLU Chi-restraints excluded: chain F residue 55 LEU Chi-restraints excluded: chain F residue 62 LYS Chi-restraints excluded: chain F residue 111 GLU Chi-restraints excluded: chain F residue 261 THR Chi-restraints excluded: chain F residue 348 THR Chi-restraints excluded: chain F residue 354 ARG Chi-restraints excluded: chain F residue 406 VAL Chi-restraints excluded: chain F residue 415 ILE Chi-restraints excluded: chain F residue 427 LEU Chi-restraints excluded: chain G residue 41 ASP Chi-restraints excluded: chain G residue 131 ILE Chi-restraints excluded: chain G residue 161 ASP Chi-restraints excluded: chain G residue 182 GLU Chi-restraints excluded: chain H residue 132 LYS Chi-restraints excluded: chain H residue 159 TYR Chi-restraints excluded: chain H residue 160 ILE Chi-restraints excluded: chain I residue 31 TYR Chi-restraints excluded: chain I residue 35 VAL Chi-restraints excluded: chain I residue 60 HIS Chi-restraints excluded: chain I residue 63 LYS Chi-restraints excluded: chain J residue 192 LYS Chi-restraints excluded: chain P residue 172 VAL Chi-restraints excluded: chain P residue 196 ARG Chi-restraints excluded: chain Q residue 57 ASP Chi-restraints excluded: chain R residue 120 GLU Chi-restraints excluded: chain R residue 127 ARG Chi-restraints excluded: chain R residue 128 ILE Chi-restraints excluded: chain T residue 127 LEU Chi-restraints excluded: chain T residue 129 ARG Chi-restraints excluded: chain T residue 139 VAL Chi-restraints excluded: chain T residue 160 GLN Chi-restraints excluded: chain T residue 172 ASP Chi-restraints excluded: chain T residue 177 ARG Chi-restraints excluded: chain T residue 187 LEU Chi-restraints excluded: chain T residue 192 GLU Chi-restraints excluded: chain T residue 211 VAL Chi-restraints excluded: chain T residue 212 TYR Chi-restraints excluded: chain T residue 215 GLU Chi-restraints excluded: chain T residue 232 THR Chi-restraints excluded: chain U residue 28 ILE Chi-restraints excluded: chain U residue 101 ASN Chi-restraints excluded: chain U residue 145 PHE Chi-restraints excluded: chain U residue 185 GLU Chi-restraints excluded: chain U residue 192 ARG Chi-restraints excluded: chain V residue 97 LEU Chi-restraints excluded: chain V residue 161 ARG Chi-restraints excluded: chain V residue 192 VAL Chi-restraints excluded: chain V residue 194 ARG Chi-restraints excluded: chain V residue 218 LYS Chi-restraints excluded: chain V residue 222 SER Chi-restraints excluded: chain V residue 229 ASP Chi-restraints excluded: chain V residue 234 GLU Chi-restraints excluded: chain f residue 253 TYR Chi-restraints excluded: chain f residue 261 THR Chi-restraints excluded: chain f residue 322 ASP Chi-restraints excluded: chain f residue 421 ASP Chi-restraints excluded: chain m residue 31 LEU Chi-restraints excluded: chain o residue 741 VAL Chi-restraints excluded: chain o residue 1423 ASP Chi-restraints excluded: chain o residue 1473 LEU Chi-restraints excluded: chain p residue 43 GLN Chi-restraints excluded: chain p residue 51 ILE Chi-restraints excluded: chain p residue 593 GLN Chi-restraints excluded: chain p residue 596 ILE Chi-restraints excluded: chain p residue 597 ILE Chi-restraints excluded: chain t residue 90 LEU Chi-restraints excluded: chain u residue 144 ARG Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1374 random chunks: chunk 1160 optimal weight: 5.9990 chunk 1041 optimal weight: 2.9990 chunk 577 optimal weight: 50.0000 chunk 355 optimal weight: 0.9990 chunk 702 optimal weight: 0.5980 chunk 556 optimal weight: 20.0000 chunk 1076 optimal weight: 0.0270 chunk 416 optimal weight: 7.9990 chunk 654 optimal weight: 10.0000 chunk 801 optimal weight: 40.0000 chunk 1247 optimal weight: 0.0980 overall best weight: 0.9442 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 28 HIS ** 0 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 210 ASN 1 524 HIS 2 147 ASN 2 235 HIS 2 256 GLN 2 257 HIS 2 317 HIS 2 324 HIS 2 340 ASN 2 364 GLN ** 3 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 108 ASN 3 179 ASN 3 187 GLN ** 3 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 248 HIS ** 4 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 181 GLN 4 312 ASN ** 4 373 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 458 GLN ** 6 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 181 HIS 6 187 HIS 6 497 GLN 6 551 HIS 6 591 GLN 6 595 ASN ** 6 638 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 668 GLN 6 683 GLN 7 237 HIS 7 238 ASN 7 262 ASN 7 328 HIS 7 384 HIS 7 434 HIS 7 555 GLN 7 562 GLN 7 613 HIS 8 279 ASN ** 9 100 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 153 GLN 9 183 ASN A 401 ASN A 407 GLN A 642 HIS A 860 ASN A 896 GLN A1073 GLN B 30 HIS B 95 HIS B 137 HIS B 183 GLN B 235 HIS B 348 GLN B 415 HIS B 439 HIS B 450 GLN B 509 ASN B 521 GLN ** B 644 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 652 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 750 GLN B 813 ASN B 908 GLN B 916 ASN D 925 ASN D 936 GLN ** D1053 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1075 HIS E 254 ASN E 255 GLN E 268 HIS E 351 GLN E 616 HIS E 636 HIS E 640 ASN F 52 GLN F 119 ASN F 214 HIS F 270 ASN F 273 GLN F 316 GLN F 326 HIS G 48 HIS H 145 HIS I 21 GLN I 38 GLN ** I 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 98 GLN J 160 GLN ** L 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 117 GLN O 27 GLN O 70 ASN ** P 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 189 ASN P 193 ASN Q 23 ASN Q 37 GLN T 91 GLN ** T 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 101 ASN V 117 GLN V 177 ASN ** V 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 104 ASN d 912 ASN d1069 ASN e 294 ASN e 320 HIS e 336 HIS e 616 HIS e 631 ASN e 673 HIS f 325 ASN f 422 HIS ** l 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 148 HIS m 107 ASN o 62 GLN o 123 ASN ** o 278 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 296 ASN o 301 HIS o 372 ASN o 485 ASN o 731 ASN o 739 ASN o 861 GLN o 913 ASN o1082 HIS o1101 GLN ** o1129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o1248 ASN o1332 GLN o1397 HIS o1445 HIS o1462 GLN ** p 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 43 GLN ** p 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 111 ASN ** p 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 525 ASN p 570 ASN p 639 HIS ** p 992 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p1021 HIS ** p1117 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p1120 ASN v 131 ASN y 2 ASN y 29 ASN Total number of N/Q/H flips: 133 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.0363 moved from start: 0.2323 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.077 115658 Z= 0.231 Angle : 0.722 16.818 157042 Z= 0.373 Chirality : 0.045 0.291 17584 Planarity : 0.006 0.078 19783 Dihedral : 12.619 173.579 16903 Min Nonbonded Distance : 1.863 Molprobity Statistics. All-atom Clashscore : 12.79 Ramachandran Plot: Outliers : 0.21 % Allowed : 5.32 % Favored : 94.46 % Rotamer: Outliers : 2.42 % Allowed : 11.12 % Favored : 86.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.15 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.36 (0.07), residues: 13709 helix: -0.90 (0.06), residues: 5702 sheet: -1.21 (0.12), residues: 1640 loop : -2.27 (0.07), residues: 6367 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP E 612 HIS 0.016 0.001 HIS l 105 PHE 0.030 0.002 PHE R 118 TYR 0.046 0.002 TYR p1029 ARG 0.012 0.001 ARG A1181 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27418 Ramachandran restraints generated. 13709 Oldfield, 0 Emsley, 13709 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27418 Ramachandran restraints generated. 13709 Oldfield, 0 Emsley, 13709 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 992 residues out of total 12333 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 290 poor density : 702 time to evaluate : 9.222 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "MET 3 157 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 57 MET cc_start: -0.2714 (mtp) cc_final: -0.6043 (ttt) REVERT: 2 153 MET cc_start: -0.1758 (tpt) cc_final: -0.2141 (mmt) REVERT: 2 252 MET cc_start: 0.0196 (ttm) cc_final: -0.0898 (tpp) REVERT: 3 51 MET cc_start: -0.1582 (mtp) cc_final: -0.1887 (mtt) REVERT: 3 64 ILE cc_start: 0.4737 (OUTLIER) cc_final: 0.4315 (pt) REVERT: 3 119 MET cc_start: -0.4172 (mmt) cc_final: -0.4453 (mmt) REVERT: 4 59 MET cc_start: 0.4488 (mmm) cc_final: 0.4128 (mmt) REVERT: 4 215 PHE cc_start: -0.3756 (OUTLIER) cc_final: -0.4131 (t80) REVERT: 4 216 MET cc_start: -0.4229 (tmm) cc_final: -0.5187 (tpt) REVERT: 4 277 LYS cc_start: 0.6334 (mmtt) cc_final: 0.6121 (mmtt) REVERT: 4 347 THR cc_start: 0.0181 (OUTLIER) cc_final: -0.0161 (m) REVERT: 4 376 MET cc_start: -0.4176 (mmt) cc_final: -0.4981 (mtt) REVERT: 6 276 MET cc_start: -0.3005 (OUTLIER) cc_final: -0.3312 (ptt) REVERT: 6 303 ASN cc_start: -0.4180 (OUTLIER) cc_final: -0.4998 (m-40) REVERT: 6 305 ASP cc_start: 0.0418 (OUTLIER) cc_final: -0.0100 (m-30) REVERT: 6 310 LEU cc_start: -0.3254 (OUTLIER) cc_final: -0.4332 (tt) REVERT: 6 327 MET cc_start: -0.2490 (ttt) cc_final: -0.3324 (tpp) REVERT: 6 415 HIS cc_start: -0.0499 (OUTLIER) cc_final: -0.1267 (m90) REVERT: 6 422 GLU cc_start: -0.0014 (OUTLIER) cc_final: -0.0301 (pp20) REVERT: 6 514 MET cc_start: 0.1764 (tpt) cc_final: 0.1367 (tpt) REVERT: 6 528 LYS cc_start: -0.3327 (OUTLIER) cc_final: -0.4783 (tptt) REVERT: 6 597 LYS cc_start: 0.0979 (OUTLIER) cc_final: -0.0214 (mmtt) REVERT: 6 670 MET cc_start: -0.0115 (tpt) cc_final: -0.0777 (mmp) REVERT: 6 696 MET cc_start: -0.0893 (ttp) cc_final: -0.1492 (ttp) REVERT: 7 57 MET cc_start: -0.1124 (mtp) cc_final: -0.2229 (mmt) REVERT: 7 220 LEU cc_start: -0.4550 (OUTLIER) cc_final: -0.5026 (mt) REVERT: 7 438 MET cc_start: -0.2065 (ptt) cc_final: -0.2273 (ptt) REVERT: 9 234 GLU cc_start: -0.1759 (OUTLIER) cc_final: -0.3420 (pt0) REVERT: 9 252 MET cc_start: 0.0857 (mmt) cc_final: -0.1264 (mtt) REVERT: 9 269 GLU cc_start: 0.4963 (pp20) cc_final: 0.4753 (pm20) REVERT: A 491 MET cc_start: -0.1714 (ttt) cc_final: -0.2500 (tpt) REVERT: A 500 LEU cc_start: -0.2794 (OUTLIER) cc_final: -0.3255 (tp) REVERT: A 511 LEU cc_start: -0.0959 (OUTLIER) cc_final: -0.1695 (mp) REVERT: A 661 GLU cc_start: -0.4178 (OUTLIER) cc_final: -0.5137 (tt0) REVERT: A 827 MET cc_start: -0.1541 (tpp) cc_final: -0.1990 (tpt) REVERT: B 212 MET cc_start: -0.2742 (mtp) cc_final: -0.5604 (ttp) REVERT: B 334 MET cc_start: -0.4062 (ptm) cc_final: -0.4551 (mtt) REVERT: B 362 MET cc_start: -0.1249 (mtt) cc_final: -0.1975 (mtt) REVERT: B 431 LEU cc_start: -0.3524 (OUTLIER) cc_final: -0.3978 (mt) REVERT: B 457 MET cc_start: -0.1129 (mmt) cc_final: -0.1588 (tpt) REVERT: B 496 MET cc_start: -0.3296 (mtm) cc_final: -0.4343 (ttt) REVERT: B 614 MET cc_start: -0.2370 (mtt) cc_final: -0.2667 (mtt) REVERT: B 634 MET cc_start: -0.3228 (mtm) cc_final: -0.3979 (mtt) REVERT: B 709 MET cc_start: -0.3833 (ptm) cc_final: -0.5911 (mtm) REVERT: B 940 MET cc_start: -0.3001 (mtt) cc_final: -0.3538 (ptp) REVERT: D 888 LYS cc_start: -0.4742 (OUTLIER) cc_final: -0.6290 (tttt) REVERT: E 528 MET cc_start: 0.0530 (mmt) cc_final: -0.0172 (mmt) REVERT: F 26 MET cc_start: -0.3703 (ttm) cc_final: -0.4066 (ttt) REVERT: F 290 MET cc_start: -0.3737 (mtm) cc_final: -0.5089 (ttt) REVERT: G 147 ARG cc_start: 0.0166 (OUTLIER) cc_final: -0.4035 (tmt170) REVERT: H 64 MET cc_start: -0.2824 (mtm) cc_final: -0.4153 (mtt) REVERT: H 116 ARG cc_start: -0.1531 (OUTLIER) cc_final: -0.5184 (tpp-160) REVERT: H 117 MET cc_start: -0.1850 (mtt) cc_final: -0.2774 (mpp) REVERT: H 132 LYS cc_start: -0.2130 (OUTLIER) cc_final: -0.3803 (tttt) REVERT: H 194 MET cc_start: -0.4802 (ttt) cc_final: -0.5071 (ttt) REVERT: I 26 MET cc_start: -0.3904 (mmt) cc_final: -0.4673 (mtt) REVERT: J 121 MET cc_start: 0.0933 (mtt) cc_final: -0.0138 (ptt) REVERT: J 176 MET cc_start: -0.0191 (mtt) cc_final: -0.2149 (ptt) REVERT: J 197 MET cc_start: -0.1869 (OUTLIER) cc_final: -0.2230 (tpt) REVERT: P 283 TYR cc_start: 0.0339 (t80) cc_final: -0.0242 (t80) REVERT: Q 57 ASP cc_start: 0.0206 (OUTLIER) cc_final: -0.0308 (m-30) REVERT: Q 315 ASN cc_start: 0.4792 (m-40) cc_final: 0.4508 (t0) REVERT: R 107 MET cc_start: 0.2796 (tmm) cc_final: 0.2332 (tmm) REVERT: R 115 MET cc_start: -0.0412 (mmp) cc_final: -0.0954 (mmp) REVERT: T 124 TYR cc_start: 0.0098 (t80) cc_final: -0.1009 (m-80) REVERT: T 125 MET cc_start: 0.2058 (tmm) cc_final: -0.0253 (mmt) REVERT: T 160 GLN cc_start: -0.0968 (OUTLIER) cc_final: -0.1486 (pm20) REVERT: T 192 GLU cc_start: 0.0151 (OUTLIER) cc_final: -0.0756 (mm-30) REVERT: U 48 MET cc_start: -0.1083 (ttt) cc_final: -0.1593 (ttt) REVERT: U 76 MET cc_start: 0.1317 (mmt) cc_final: 0.0983 (mmp) REVERT: V 85 MET cc_start: -0.2144 (ttm) cc_final: -0.2952 (mtt) REVERT: V 116 LYS cc_start: -0.0550 (OUTLIER) cc_final: -0.1363 (tppt) REVERT: V 161 ARG cc_start: -0.1527 (OUTLIER) cc_final: -0.3671 (tpm170) REVERT: V 214 GLU cc_start: -0.1873 (OUTLIER) cc_final: -0.2274 (tm-30) REVERT: V 228 MET cc_start: 0.2007 (ppp) cc_final: 0.1204 (tpt) REVERT: c 73 MET cc_start: -0.3179 (mmm) cc_final: -0.5672 (ttm) REVERT: e 247 MET cc_start: -0.2456 (mtp) cc_final: -0.2792 (mtm) REVERT: e 442 MET cc_start: -0.1397 (ppp) cc_final: -0.1816 (ppp) REVERT: e 528 MET cc_start: -0.0083 (mmt) cc_final: -0.2475 (mmt) REVERT: e 703 MET cc_start: -0.0259 (ttp) cc_final: -0.2154 (mtm) REVERT: f 19 MET cc_start: -0.2862 (mmt) cc_final: -0.3216 (mtt) REVERT: f 261 THR cc_start: 0.4573 (OUTLIER) cc_final: 0.4068 (p) REVERT: f 290 MET cc_start: -0.1320 (mtt) cc_final: -0.1541 (mmt) REVERT: i 26 MET cc_start: 0.0343 (mmp) cc_final: -0.2328 (tpt) REVERT: i 39 MET cc_start: -0.1387 (mmp) cc_final: -0.2617 (mmt) REVERT: j 197 MET cc_start: -0.1067 (mmt) cc_final: -0.1337 (tpt) REVERT: m 40 MET cc_start: -0.1856 (mtp) cc_final: -0.2128 (mtt) REVERT: o 227 ARG cc_start: -0.1117 (mtt180) cc_final: -0.1479 (ttt180) REVERT: o 266 MET cc_start: 0.0215 (tmm) cc_final: -0.0104 (tmm) REVERT: o 329 MET cc_start: 0.0246 (tmm) cc_final: -0.0009 (tmm) REVERT: o 351 ARG cc_start: 0.4798 (mmm160) cc_final: 0.3432 (ttm-80) REVERT: o 353 ASN cc_start: 0.3291 (m-40) cc_final: 0.2888 (m110) REVERT: o 1191 GLU cc_start: 0.7594 (mp0) cc_final: 0.7075 (pm20) REVERT: o 1473 LEU cc_start: -0.1713 (OUTLIER) cc_final: -0.2514 (mt) REVERT: p 111 ASN cc_start: 0.1275 (OUTLIER) cc_final: 0.0481 (t0) REVERT: p 200 MET cc_start: -0.0911 (tpt) cc_final: -0.1645 (pmm) REVERT: p 290 TYR cc_start: 0.0811 (m-80) cc_final: 0.0128 (m-10) REVERT: p 728 MET cc_start: 0.2786 (tmm) cc_final: 0.0894 (ptp) REVERT: p 764 MET cc_start: 0.1035 (mtm) cc_final: 0.0070 (tmm) REVERT: p 930 GLN cc_start: 0.1548 (pt0) cc_final: 0.1191 (pp30) REVERT: p 1165 MET cc_start: -0.3553 (mtt) cc_final: -0.3782 (mtt) REVERT: r 62 MET cc_start: 0.4233 (mmm) cc_final: 0.3799 (mmm) REVERT: s 94 MET cc_start: -0.1488 (mpp) cc_final: -0.3459 (mtp) REVERT: s 121 MET cc_start: -0.4967 (pmm) cc_final: -0.5968 (mtt) REVERT: t 75 MET cc_start: 0.3439 (mtp) cc_final: 0.2489 (mtp) REVERT: u 14 HIS cc_start: 0.0476 (t-90) cc_final: -0.0451 (m90) REVERT: u 41 LYS cc_start: 0.2604 (pttt) cc_final: 0.2214 (pttm) REVERT: u 117 MET cc_start: -0.1158 (mtm) cc_final: -0.4360 (ttp) REVERT: u 164 MET cc_start: 0.2152 (OUTLIER) cc_final: 0.1564 (ppp) REVERT: v 51 ASP cc_start: -0.1819 (OUTLIER) cc_final: -0.5463 (t0) REVERT: w 80 ARG cc_start: 0.1259 (mtt90) cc_final: -0.3194 (ptm160) REVERT: x 62 TYR cc_start: 0.1598 (m-80) cc_final: -0.0089 (m-10) REVERT: y 10 PHE cc_start: 0.4087 (p90) cc_final: 0.3883 (p90) REVERT: y 71 ILE cc_start: 0.6074 (pt) cc_final: 0.5836 (pt) outliers start: 290 outliers final: 104 residues processed: 949 average time/residue: 0.9373 time to fit residues: 1550.8619 Evaluate side-chains 752 residues out of total 12333 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 137 poor density : 615 time to evaluate : 9.071 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 2 residue 185 LEU Chi-restraints excluded: chain 2 residue 313 VAL Chi-restraints excluded: chain 3 residue 64 ILE Chi-restraints excluded: chain 4 residue 23 LEU Chi-restraints excluded: chain 4 residue 158 VAL Chi-restraints excluded: chain 4 residue 215 PHE Chi-restraints excluded: chain 4 residue 347 THR Chi-restraints excluded: chain 4 residue 450 ASP Chi-restraints excluded: chain 6 residue 276 MET Chi-restraints excluded: chain 6 residue 297 PHE Chi-restraints excluded: chain 6 residue 302 VAL Chi-restraints excluded: chain 6 residue 303 ASN Chi-restraints excluded: chain 6 residue 305 ASP Chi-restraints excluded: chain 6 residue 310 LEU Chi-restraints excluded: chain 6 residue 357 VAL Chi-restraints excluded: chain 6 residue 415 HIS Chi-restraints excluded: chain 6 residue 420 SER Chi-restraints excluded: chain 6 residue 422 GLU Chi-restraints excluded: chain 6 residue 438 MET Chi-restraints excluded: chain 6 residue 451 PHE Chi-restraints excluded: chain 6 residue 464 LEU Chi-restraints excluded: chain 6 residue 494 MET Chi-restraints excluded: chain 6 residue 504 LYS Chi-restraints excluded: chain 6 residue 528 LYS Chi-restraints excluded: chain 6 residue 597 LYS Chi-restraints excluded: chain 6 residue 648 LYS Chi-restraints excluded: chain 7 residue 11 TYR Chi-restraints excluded: chain 7 residue 31 THR Chi-restraints excluded: chain 7 residue 49 THR Chi-restraints excluded: chain 7 residue 63 TYR Chi-restraints excluded: chain 7 residue 98 GLU Chi-restraints excluded: chain 7 residue 220 LEU Chi-restraints excluded: chain 7 residue 347 GLN Chi-restraints excluded: chain 7 residue 428 ILE Chi-restraints excluded: chain 7 residue 461 LEU Chi-restraints excluded: chain 7 residue 709 THR Chi-restraints excluded: chain 8 residue 34 THR Chi-restraints excluded: chain 8 residue 195 ASP Chi-restraints excluded: chain 8 residue 231 THR Chi-restraints excluded: chain 9 residue 234 GLU Chi-restraints excluded: chain A residue 401 ASN Chi-restraints excluded: chain A residue 500 LEU Chi-restraints excluded: chain A residue 511 LEU Chi-restraints excluded: chain A residue 661 GLU Chi-restraints excluded: chain A residue 692 MET Chi-restraints excluded: chain A residue 848 LEU Chi-restraints excluded: chain A residue 1052 ARG Chi-restraints excluded: chain A residue 1194 TYR Chi-restraints excluded: chain B residue 71 ARG Chi-restraints excluded: chain B residue 431 LEU Chi-restraints excluded: chain B residue 603 LYS Chi-restraints excluded: chain B residue 640 VAL Chi-restraints excluded: chain B residue 813 ASN Chi-restraints excluded: chain D residue 888 LYS Chi-restraints excluded: chain E residue 258 ASN Chi-restraints excluded: chain E residue 432 LEU Chi-restraints excluded: chain E residue 513 LEU Chi-restraints excluded: chain E residue 682 ARG Chi-restraints excluded: chain F residue 319 LEU Chi-restraints excluded: chain F residue 348 THR Chi-restraints excluded: chain F residue 427 LEU Chi-restraints excluded: chain G residue 41 ASP Chi-restraints excluded: chain G residue 73 VAL Chi-restraints excluded: chain G residue 147 ARG Chi-restraints excluded: chain G residue 161 ASP Chi-restraints excluded: chain G residue 183 ILE Chi-restraints excluded: chain H residue 116 ARG Chi-restraints excluded: chain H residue 132 LYS Chi-restraints excluded: chain H residue 162 THR Chi-restraints excluded: chain I residue 35 VAL Chi-restraints excluded: chain J residue 192 LYS Chi-restraints excluded: chain J residue 197 MET Chi-restraints excluded: chain Q residue 57 ASP Chi-restraints excluded: chain R residue 22 ILE Chi-restraints excluded: chain R residue 27 TYR Chi-restraints excluded: chain R residue 41 VAL Chi-restraints excluded: chain R residue 128 ILE Chi-restraints excluded: chain R residue 245 VAL Chi-restraints excluded: chain R residue 249 SER Chi-restraints excluded: chain T residue 160 GLN Chi-restraints excluded: chain T residue 187 LEU Chi-restraints excluded: chain T residue 192 GLU Chi-restraints excluded: chain T residue 212 TYR Chi-restraints excluded: chain T residue 229 HIS Chi-restraints excluded: chain T residue 232 THR Chi-restraints excluded: chain V residue 97 LEU Chi-restraints excluded: chain V residue 104 ASP Chi-restraints excluded: chain V residue 116 LYS Chi-restraints excluded: chain V residue 149 LYS Chi-restraints excluded: chain V residue 159 ASP Chi-restraints excluded: chain V residue 161 ARG Chi-restraints excluded: chain V residue 194 ARG Chi-restraints excluded: chain V residue 214 GLU Chi-restraints excluded: chain V residue 223 VAL Chi-restraints excluded: chain e residue 786 THR Chi-restraints excluded: chain f residue 261 THR Chi-restraints excluded: chain f residue 421 ASP Chi-restraints excluded: chain k residue 135 LYS Chi-restraints excluded: chain o residue 187 TYR Chi-restraints excluded: chain o residue 229 SER Chi-restraints excluded: chain o residue 375 ILE Chi-restraints excluded: chain o residue 485 ASN Chi-restraints excluded: chain o residue 579 ILE Chi-restraints excluded: chain o residue 741 VAL Chi-restraints excluded: chain o residue 781 ILE Chi-restraints excluded: chain o residue 883 ILE Chi-restraints excluded: chain o residue 896 LEU Chi-restraints excluded: chain o residue 1136 THR Chi-restraints excluded: chain o residue 1139 LEU Chi-restraints excluded: chain o residue 1384 HIS Chi-restraints excluded: chain o residue 1398 LEU Chi-restraints excluded: chain o residue 1473 LEU Chi-restraints excluded: chain p residue 111 ASN Chi-restraints excluded: chain p residue 131 THR Chi-restraints excluded: chain p residue 254 GLN Chi-restraints excluded: chain p residue 593 GLN Chi-restraints excluded: chain p residue 597 ILE Chi-restraints excluded: chain p residue 687 VAL Chi-restraints excluded: chain p residue 752 TYR Chi-restraints excluded: chain p residue 1006 VAL Chi-restraints excluded: chain q residue 9 VAL Chi-restraints excluded: chain q residue 194 HIS Chi-restraints excluded: chain s residue 72 MET Chi-restraints excluded: chain t residue 57 MET Chi-restraints excluded: chain t residue 58 THR Chi-restraints excluded: chain t residue 84 GLU Chi-restraints excluded: chain t residue 90 LEU Chi-restraints excluded: chain u residue 131 MET Chi-restraints excluded: chain u residue 155 ASN Chi-restraints excluded: chain u residue 164 MET Chi-restraints excluded: chain v residue 51 ASP Chi-restraints excluded: chain v residue 56 PHE Chi-restraints excluded: chain v residue 104 THR Chi-restraints excluded: chain v residue 143 LEU Chi-restraints excluded: chain w residue 95 VAL Chi-restraints excluded: chain w residue 109 ARG Chi-restraints excluded: chain x residue 53 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1374 random chunks: chunk 693 optimal weight: 20.0000 chunk 387 optimal weight: 50.0000 chunk 1038 optimal weight: 1.9990 chunk 849 optimal weight: 30.0000 chunk 344 optimal weight: 4.9990 chunk 1249 optimal weight: 0.9990 chunk 1350 optimal weight: 3.9990 chunk 1113 optimal weight: 0.7980 chunk 1239 optimal weight: 4.9990 chunk 426 optimal weight: 50.0000 chunk 1002 optimal weight: 20.0000 overall best weight: 2.5588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 0 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 213 HIS ** 3 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 239 GLN ** 4 373 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 625 GLN 6 629 HIS 6 638 GLN 7 452 GLN 7 564 ASN 7 590 ASN 8 259 HIS ** 9 100 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 9 136 GLN B 36 ASN B 183 GLN ** B 644 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 652 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 750 GLN B 882 HIS ** D1053 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 254 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 126 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 64 GLN ** L 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 129 ASN R 234 HIS ** T 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 254 ASN ** f 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 422 HIS ** k 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 313 HIS ** o 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 529 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 678 ASN ** o 721 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 757 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 950 ASN o1032 GLN o1093 GLN ** o1108 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o1129 ASN o1332 GLN ** p 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 98 HIS p 197 GLN p 350 HIS ** p 471 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 481 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 716 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 725 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 755 GLN ** p 797 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 817 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 913 GLN p 948 GLN ** p 986 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 992 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p1013 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p1040 GLN p1049 GLN ** p1094 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p1117 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p1133 HIS t 72 GLN u 21 ASN ** v 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 44 ASN y 49 GLN y 65 HIS Total number of N/Q/H flips: 40 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.0680 moved from start: 0.3467 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.152 115658 Z= 0.334 Angle : 0.798 20.940 157042 Z= 0.413 Chirality : 0.048 0.631 17584 Planarity : 0.006 0.083 19783 Dihedral : 12.289 175.559 16720 Min Nonbonded Distance : 1.761 Molprobity Statistics. All-atom Clashscore : 15.36 Ramachandran Plot: Outliers : 0.24 % Allowed : 6.31 % Favored : 93.45 % Rotamer: Outliers : 3.01 % Allowed : 13.34 % Favored : 83.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % 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: -1.94 (0.07), residues: 13709 helix: -0.36 (0.07), residues: 5697 sheet: -1.08 (0.13), residues: 1608 loop : -2.22 (0.07), residues: 6404 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.045 0.002 TRP e 612 HIS 0.038 0.002 HIS 0 28 PHE 0.058 0.002 PHE p 935 TYR 0.064 0.002 TYR p1029 ARG 0.017 0.001 ARG p 807 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27418 Ramachandran restraints generated. 13709 Oldfield, 0 Emsley, 13709 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27418 Ramachandran restraints generated. 13709 Oldfield, 0 Emsley, 13709 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1055 residues out of total 12333 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 360 poor density : 695 time to evaluate : 8.214 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "MET 3 157 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 57 MET cc_start: -0.2641 (mtp) cc_final: -0.6248 (ttt) REVERT: 2 153 MET cc_start: -0.1681 (tpt) cc_final: -0.2142 (mmt) REVERT: 2 252 MET cc_start: 0.0183 (ttm) cc_final: -0.0771 (tpp) REVERT: 3 51 MET cc_start: -0.1560 (mtp) cc_final: -0.1837 (mtt) REVERT: 3 119 MET cc_start: -0.3855 (mmt) cc_final: -0.4415 (mmt) REVERT: 3 220 MET cc_start: -0.1322 (mmt) cc_final: -0.1543 (tpt) REVERT: 4 215 PHE cc_start: -0.3953 (OUTLIER) cc_final: -0.4185 (t80) REVERT: 4 347 THR cc_start: 0.0334 (OUTLIER) cc_final: -0.0030 (m) REVERT: 4 376 MET cc_start: -0.3592 (mmt) cc_final: -0.4168 (mtt) REVERT: 5 16 MET cc_start: 0.0351 (ttt) cc_final: 0.0053 (ttp) REVERT: 6 276 MET cc_start: -0.2610 (OUTLIER) cc_final: -0.2897 (ttt) REVERT: 6 303 ASN cc_start: -0.4028 (OUTLIER) cc_final: -0.4935 (m-40) REVERT: 6 305 ASP cc_start: 0.0394 (OUTLIER) cc_final: -0.0087 (m-30) REVERT: 6 310 LEU cc_start: -0.3896 (OUTLIER) cc_final: -0.4893 (tt) REVERT: 6 327 MET cc_start: -0.2269 (ttt) cc_final: -0.2993 (tpp) REVERT: 6 415 HIS cc_start: -0.1220 (OUTLIER) cc_final: -0.1423 (m90) REVERT: 6 422 GLU cc_start: 0.0677 (OUTLIER) cc_final: -0.0349 (pp20) REVERT: 6 514 MET cc_start: 0.1389 (tpt) cc_final: 0.0988 (tpt) REVERT: 6 528 LYS cc_start: -0.3448 (OUTLIER) cc_final: -0.4641 (tptt) REVERT: 6 597 LYS cc_start: 0.0870 (OUTLIER) cc_final: -0.0101 (mmtt) REVERT: 6 670 MET cc_start: 0.0159 (tpt) cc_final: -0.0644 (mmp) REVERT: 6 696 MET cc_start: -0.0811 (ttp) cc_final: -0.1470 (ttp) REVERT: 7 42 MET cc_start: 0.0454 (tpt) cc_final: -0.0031 (tpt) REVERT: 7 57 MET cc_start: -0.0931 (mtp) cc_final: -0.2394 (mmt) REVERT: 7 220 LEU cc_start: -0.4287 (OUTLIER) cc_final: -0.4960 (mt) REVERT: 7 527 MET cc_start: -0.3367 (ttt) cc_final: -0.3754 (ttt) REVERT: 7 657 MET cc_start: -0.2819 (mmt) cc_final: -0.4053 (tmm) REVERT: 9 105 MET cc_start: -0.3220 (tpp) cc_final: -0.4149 (mmt) REVERT: 9 234 GLU cc_start: -0.1697 (OUTLIER) cc_final: -0.3090 (pt0) REVERT: 9 255 MET cc_start: 0.1085 (mtp) cc_final: 0.0739 (ttm) REVERT: A 500 LEU cc_start: -0.3169 (OUTLIER) cc_final: -0.3512 (tp) REVERT: A 511 LEU cc_start: -0.0709 (OUTLIER) cc_final: -0.1587 (mp) REVERT: A 661 GLU cc_start: -0.3966 (OUTLIER) cc_final: -0.5365 (pt0) REVERT: A 717 CYS cc_start: -0.1050 (OUTLIER) cc_final: -0.2675 (m) REVERT: A 827 MET cc_start: -0.1445 (tpp) cc_final: -0.1833 (tpt) REVERT: A 851 ASP cc_start: -0.3545 (OUTLIER) cc_final: -0.4893 (m-30) REVERT: B 170 MET cc_start: -0.1655 (ptp) cc_final: -0.2403 (ttm) REVERT: B 212 MET cc_start: -0.2716 (mtp) cc_final: -0.5921 (ttp) REVERT: B 334 MET cc_start: -0.4061 (ptm) cc_final: -0.4555 (mtt) REVERT: B 362 MET cc_start: -0.0887 (mtt) cc_final: -0.2106 (mtt) REVERT: B 431 LEU cc_start: -0.3443 (OUTLIER) cc_final: -0.3925 (mt) REVERT: B 457 MET cc_start: -0.1079 (mmt) cc_final: -0.1497 (tpt) REVERT: B 614 MET cc_start: -0.2716 (mtt) cc_final: -0.3048 (mtt) REVERT: B 634 MET cc_start: -0.3213 (mtm) cc_final: -0.3934 (mtt) REVERT: B 709 MET cc_start: -0.3924 (ptm) cc_final: -0.6433 (mmt) REVERT: B 940 MET cc_start: -0.2880 (mtt) cc_final: -0.3515 (ptp) REVERT: D 888 LYS cc_start: -0.4675 (OUTLIER) cc_final: -0.6260 (tttt) REVERT: E 247 MET cc_start: 0.3675 (mmm) cc_final: 0.3475 (mmp) REVERT: F 26 MET cc_start: -0.3743 (ttm) cc_final: -0.4256 (ttt) REVERT: F 290 MET cc_start: -0.3825 (mtm) cc_final: -0.5437 (ttt) REVERT: F 340 ILE cc_start: 0.4895 (OUTLIER) cc_final: 0.3483 (mm) REVERT: G 74 MET cc_start: 0.4998 (OUTLIER) cc_final: 0.4371 (mmp) REVERT: G 147 ARG cc_start: 0.0132 (OUTLIER) cc_final: -0.4032 (tmt170) REVERT: H 116 ARG cc_start: -0.0930 (OUTLIER) cc_final: -0.4823 (mmp80) REVERT: H 117 MET cc_start: -0.2206 (mtt) cc_final: -0.3063 (mpp) REVERT: H 132 LYS cc_start: -0.2045 (OUTLIER) cc_final: -0.3770 (tttt) REVERT: H 194 MET cc_start: -0.4606 (ttt) cc_final: -0.5020 (ttt) REVERT: I 19 MET cc_start: -0.4145 (tpt) cc_final: -0.4631 (mmt) REVERT: I 26 MET cc_start: -0.3953 (mmt) cc_final: -0.4773 (mtt) REVERT: J 121 MET cc_start: 0.0598 (mtt) cc_final: -0.0124 (ptt) REVERT: J 176 MET cc_start: 0.0068 (mtt) cc_final: -0.1932 (ptt) REVERT: J 192 LYS cc_start: 0.2356 (OUTLIER) cc_final: 0.1994 (ptmm) REVERT: P 283 TYR cc_start: 0.0129 (t80) cc_final: -0.0418 (t80) REVERT: Q 315 ASN cc_start: 0.4975 (m-40) cc_final: 0.4566 (t0) REVERT: R 129 ASN cc_start: 0.3671 (OUTLIER) cc_final: -0.0873 (t0) REVERT: T 124 TYR cc_start: 0.0321 (t80) cc_final: -0.0734 (m-80) REVERT: T 125 MET cc_start: 0.1149 (tmm) cc_final: -0.0766 (mmm) REVERT: T 160 GLN cc_start: -0.0357 (OUTLIER) cc_final: -0.1829 (pp30) REVERT: T 192 GLU cc_start: 0.0285 (OUTLIER) cc_final: -0.0565 (mm-30) REVERT: U 168 MET cc_start: -0.2205 (ptp) cc_final: -0.4978 (tpp) REVERT: V 85 MET cc_start: -0.2187 (ttm) cc_final: -0.2531 (mtt) REVERT: V 116 LYS cc_start: -0.0858 (OUTLIER) cc_final: -0.1720 (tppt) REVERT: V 194 ARG cc_start: -0.1483 (OUTLIER) cc_final: -0.2155 (tpt170) REVERT: V 214 GLU cc_start: -0.2025 (OUTLIER) cc_final: -0.2413 (tm-30) REVERT: V 228 MET cc_start: 0.2103 (ppp) cc_final: 0.1818 (tpt) REVERT: c 73 MET cc_start: -0.3194 (mmm) cc_final: -0.5629 (ttt) REVERT: e 247 MET cc_start: -0.2562 (mtp) cc_final: -0.2917 (mtt) REVERT: e 442 MET cc_start: -0.1153 (ppp) cc_final: -0.1581 (ppp) REVERT: e 528 MET cc_start: 0.0249 (mmt) cc_final: -0.2404 (mmt) REVERT: e 703 MET cc_start: -0.0533 (ttp) cc_final: -0.1397 (mtm) REVERT: f 19 MET cc_start: -0.3272 (mmt) cc_final: -0.3620 (mtp) REVERT: f 290 MET cc_start: -0.1190 (mtt) cc_final: -0.1476 (mmt) REVERT: i 26 MET cc_start: -0.0085 (mmp) cc_final: -0.2728 (tpt) REVERT: i 39 MET cc_start: -0.1236 (mmp) cc_final: -0.2678 (mmt) REVERT: k 154 MET cc_start: -0.2584 (tpp) cc_final: -0.2795 (ttt) REVERT: m 40 MET cc_start: -0.1939 (mtp) cc_final: -0.2160 (mtt) REVERT: o 127 LYS cc_start: 0.5934 (mptt) cc_final: 0.5722 (pttm) REVERT: o 266 MET cc_start: 0.0027 (tmm) cc_final: -0.0337 (tmm) REVERT: o 329 MET cc_start: -0.0089 (tmm) cc_final: -0.0715 (tmm) REVERT: o 552 ASP cc_start: -0.0148 (OUTLIER) cc_final: -0.2462 (p0) REVERT: o 621 ILE cc_start: -0.2248 (OUTLIER) cc_final: -0.2465 (tp) REVERT: o 906 LEU cc_start: -0.1912 (OUTLIER) cc_final: -0.2499 (mt) REVERT: o 1032 GLN cc_start: -0.0116 (OUTLIER) cc_final: -0.1231 (tp40) REVERT: o 1191 GLU cc_start: 0.7584 (mp0) cc_final: 0.7194 (pm20) REVERT: o 1459 MET cc_start: -0.2048 (tpt) cc_final: -0.2731 (tpt) REVERT: o 1473 LEU cc_start: -0.1312 (OUTLIER) cc_final: -0.2034 (mt) REVERT: p 112 GLU cc_start: 0.0375 (OUTLIER) cc_final: -0.1416 (mt-10) REVERT: p 125 TYR cc_start: -0.0962 (m-80) cc_final: -0.1372 (m-80) REVERT: p 146 LYS cc_start: 0.2014 (tttt) cc_final: 0.1721 (tmmt) REVERT: p 152 ILE cc_start: -0.3970 (OUTLIER) cc_final: -0.4433 (pt) REVERT: p 199 LYS cc_start: 0.2518 (ttpt) cc_final: 0.2287 (mtpt) REVERT: p 548 TRP cc_start: 0.1030 (t-100) cc_final: 0.0639 (t-100) REVERT: p 584 MET cc_start: 0.2149 (tpp) cc_final: 0.1827 (tpp) REVERT: p 605 ARG cc_start: 0.6817 (OUTLIER) cc_final: 0.4821 (ttp80) REVERT: p 728 MET cc_start: 0.2287 (tmm) cc_final: 0.1003 (ptt) REVERT: p 930 GLN cc_start: 0.3289 (pt0) cc_final: 0.2962 (pp30) REVERT: p 938 ARG cc_start: 0.0060 (OUTLIER) cc_final: -0.1316 (ttp80) REVERT: p 1035 ARG cc_start: 0.2403 (ttt-90) cc_final: 0.0937 (mmm160) REVERT: p 1158 LEU cc_start: 0.3508 (tt) cc_final: 0.3202 (tt) REVERT: q 30 VAL cc_start: 0.4700 (t) cc_final: 0.4278 (m) REVERT: q 146 ASP cc_start: -0.0689 (OUTLIER) cc_final: -0.2072 (m-30) REVERT: r 62 MET cc_start: 0.3986 (mmm) cc_final: 0.3778 (mmm) REVERT: s 94 MET cc_start: -0.1589 (mpp) cc_final: -0.3285 (mtp) REVERT: t 75 MET cc_start: 0.4482 (mtp) cc_final: 0.3459 (mtp) REVERT: u 41 LYS cc_start: 0.2699 (pttt) cc_final: 0.2436 (pttp) REVERT: u 117 MET cc_start: -0.1157 (mtm) cc_final: -0.4443 (ttp) REVERT: u 164 MET cc_start: 0.2144 (OUTLIER) cc_final: 0.1471 (ppp) REVERT: w 80 ARG cc_start: 0.2413 (mtt90) cc_final: -0.2771 (ptp-170) REVERT: x 47 ARG cc_start: 0.0505 (OUTLIER) cc_final: -0.3879 (mtp85) REVERT: x 48 MET cc_start: 0.0530 (mmm) cc_final: 0.0030 (mmm) outliers start: 360 outliers final: 181 residues processed: 1005 average time/residue: 0.9326 time to fit residues: 1637.9991 Evaluate side-chains 868 residues out of total 12333 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 224 poor density : 644 time to evaluate : 9.061 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 372 ILE Chi-restraints excluded: chain 2 residue 185 LEU Chi-restraints excluded: chain 2 residue 313 VAL Chi-restraints excluded: chain 3 residue 42 MET Chi-restraints excluded: chain 4 residue 23 LEU Chi-restraints excluded: chain 4 residue 158 VAL Chi-restraints excluded: chain 4 residue 215 PHE Chi-restraints excluded: chain 4 residue 347 THR Chi-restraints excluded: chain 4 residue 413 LEU Chi-restraints excluded: chain 4 residue 450 ASP Chi-restraints excluded: chain 6 residue 276 MET Chi-restraints excluded: chain 6 residue 297 PHE Chi-restraints excluded: chain 6 residue 303 ASN Chi-restraints excluded: chain 6 residue 305 ASP Chi-restraints excluded: chain 6 residue 310 LEU Chi-restraints excluded: chain 6 residue 380 MET Chi-restraints excluded: chain 6 residue 415 HIS Chi-restraints excluded: chain 6 residue 422 GLU Chi-restraints excluded: chain 6 residue 464 LEU Chi-restraints excluded: chain 6 residue 484 ILE Chi-restraints excluded: chain 6 residue 494 MET Chi-restraints excluded: chain 6 residue 528 LYS Chi-restraints excluded: chain 6 residue 534 TYR Chi-restraints excluded: chain 6 residue 597 LYS Chi-restraints excluded: chain 7 residue 8 LEU Chi-restraints excluded: chain 7 residue 11 TYR Chi-restraints excluded: chain 7 residue 49 THR Chi-restraints excluded: chain 7 residue 63 TYR Chi-restraints excluded: chain 7 residue 98 GLU Chi-restraints excluded: chain 7 residue 220 LEU Chi-restraints excluded: chain 7 residue 347 GLN Chi-restraints excluded: chain 7 residue 427 THR Chi-restraints excluded: chain 7 residue 428 ILE Chi-restraints excluded: chain 7 residue 461 LEU Chi-restraints excluded: chain 7 residue 597 LEU Chi-restraints excluded: chain 7 residue 709 THR Chi-restraints excluded: chain 7 residue 714 VAL Chi-restraints excluded: chain 8 residue 123 GLN Chi-restraints excluded: chain 8 residue 173 VAL Chi-restraints excluded: chain 8 residue 179 ARG Chi-restraints excluded: chain 8 residue 231 THR Chi-restraints excluded: chain 9 residue 41 LEU Chi-restraints excluded: chain 9 residue 75 MET Chi-restraints excluded: chain 9 residue 234 GLU Chi-restraints excluded: chain 9 residue 243 THR Chi-restraints excluded: chain A residue 347 ARG Chi-restraints excluded: chain A residue 397 LEU Chi-restraints excluded: chain A residue 401 ASN Chi-restraints excluded: chain A residue 500 LEU Chi-restraints excluded: chain A residue 511 LEU Chi-restraints excluded: chain A residue 661 GLU Chi-restraints excluded: chain A residue 667 THR Chi-restraints excluded: chain A residue 717 CYS Chi-restraints excluded: chain A residue 848 LEU Chi-restraints excluded: chain A residue 851 ASP Chi-restraints excluded: chain A residue 1052 ARG Chi-restraints excluded: chain A residue 1194 TYR Chi-restraints excluded: chain B residue 36 ASN Chi-restraints excluded: chain B residue 431 LEU Chi-restraints excluded: chain B residue 603 LYS Chi-restraints excluded: chain B residue 607 MET Chi-restraints excluded: chain D residue 888 LYS Chi-restraints excluded: chain D residue 898 VAL Chi-restraints excluded: chain D residue 1006 LEU Chi-restraints excluded: chain E residue 432 LEU Chi-restraints excluded: chain E residue 513 LEU Chi-restraints excluded: chain E residue 712 ASP Chi-restraints excluded: chain E residue 725 ILE Chi-restraints excluded: chain F residue 340 ILE Chi-restraints excluded: chain F residue 427 LEU Chi-restraints excluded: chain G residue 41 ASP Chi-restraints excluded: chain G residue 74 MET Chi-restraints excluded: chain G residue 147 ARG Chi-restraints excluded: chain G residue 161 ASP Chi-restraints excluded: chain G residue 183 ILE Chi-restraints excluded: chain H residue 116 ARG Chi-restraints excluded: chain H residue 132 LYS Chi-restraints excluded: chain H residue 169 VAL Chi-restraints excluded: chain I residue 35 VAL Chi-restraints excluded: chain I residue 39 MET Chi-restraints excluded: chain J residue 192 LYS Chi-restraints excluded: chain J residue 211 VAL Chi-restraints excluded: chain L residue 59 THR Chi-restraints excluded: chain R residue 22 ILE Chi-restraints excluded: chain R residue 27 TYR Chi-restraints excluded: chain R residue 31 ASP Chi-restraints excluded: chain R residue 41 VAL Chi-restraints excluded: chain R residue 128 ILE Chi-restraints excluded: chain R residue 129 ASN Chi-restraints excluded: chain R residue 249 SER Chi-restraints excluded: chain T residue 160 GLN Chi-restraints excluded: chain T residue 192 GLU Chi-restraints excluded: chain T residue 206 THR Chi-restraints excluded: chain T residue 212 TYR Chi-restraints excluded: chain T residue 229 HIS Chi-restraints excluded: chain T residue 232 THR Chi-restraints excluded: chain U residue 110 MET Chi-restraints excluded: chain U residue 135 THR Chi-restraints excluded: chain U residue 175 THR Chi-restraints excluded: chain V residue 97 LEU Chi-restraints excluded: chain V residue 104 ASP Chi-restraints excluded: chain V residue 116 LYS Chi-restraints excluded: chain V residue 149 LYS Chi-restraints excluded: chain V residue 194 ARG Chi-restraints excluded: chain V residue 214 GLU Chi-restraints excluded: chain V residue 223 VAL Chi-restraints excluded: chain e residue 451 VAL Chi-restraints excluded: chain e residue 778 THR Chi-restraints excluded: chain e residue 786 THR Chi-restraints excluded: chain f residue 253 TYR Chi-restraints excluded: chain j residue 164 SER Chi-restraints excluded: chain m residue 31 LEU Chi-restraints excluded: chain o residue 115 SER Chi-restraints excluded: chain o residue 143 HIS Chi-restraints excluded: chain o residue 144 VAL Chi-restraints excluded: chain o residue 187 TYR Chi-restraints excluded: chain o residue 229 SER Chi-restraints excluded: chain o residue 242 TYR Chi-restraints excluded: chain o residue 368 THR Chi-restraints excluded: chain o residue 375 ILE Chi-restraints excluded: chain o residue 378 VAL Chi-restraints excluded: chain o residue 406 VAL Chi-restraints excluded: chain o residue 456 VAL Chi-restraints excluded: chain o residue 483 ARG Chi-restraints excluded: chain o residue 484 LEU Chi-restraints excluded: chain o residue 490 THR Chi-restraints excluded: chain o residue 512 ARG Chi-restraints excluded: chain o residue 552 ASP Chi-restraints excluded: chain o residue 600 ILE Chi-restraints excluded: chain o residue 621 ILE Chi-restraints excluded: chain o residue 626 THR Chi-restraints excluded: chain o residue 629 VAL Chi-restraints excluded: chain o residue 647 THR Chi-restraints excluded: chain o residue 652 LEU Chi-restraints excluded: chain o residue 686 THR Chi-restraints excluded: chain o residue 714 ILE Chi-restraints excluded: chain o residue 732 THR Chi-restraints excluded: chain o residue 741 VAL Chi-restraints excluded: chain o residue 771 VAL Chi-restraints excluded: chain o residue 823 VAL Chi-restraints excluded: chain o residue 836 PHE Chi-restraints excluded: chain o residue 850 THR Chi-restraints excluded: chain o residue 878 THR Chi-restraints excluded: chain o residue 883 ILE Chi-restraints excluded: chain o residue 887 VAL Chi-restraints excluded: chain o residue 896 LEU Chi-restraints excluded: chain o residue 906 LEU Chi-restraints excluded: chain o residue 1024 ASN Chi-restraints excluded: chain o residue 1032 GLN Chi-restraints excluded: chain o residue 1103 THR Chi-restraints excluded: chain o residue 1121 VAL Chi-restraints excluded: chain o residue 1136 THR Chi-restraints excluded: chain o residue 1139 LEU Chi-restraints excluded: chain o residue 1158 LEU Chi-restraints excluded: chain o residue 1255 LEU Chi-restraints excluded: chain o residue 1384 HIS Chi-restraints excluded: chain o residue 1398 LEU Chi-restraints excluded: chain o residue 1473 LEU Chi-restraints excluded: chain o residue 1475 LEU Chi-restraints excluded: chain p residue 39 LEU Chi-restraints excluded: chain p residue 42 GLN Chi-restraints excluded: chain p residue 112 GLU Chi-restraints excluded: chain p residue 131 THR Chi-restraints excluded: chain p residue 152 ILE Chi-restraints excluded: chain p residue 162 LEU Chi-restraints excluded: chain p residue 168 ASP Chi-restraints excluded: chain p residue 254 GLN Chi-restraints excluded: chain p residue 350 HIS Chi-restraints excluded: chain p residue 474 THR Chi-restraints excluded: chain p residue 593 GLN Chi-restraints excluded: chain p residue 597 ILE Chi-restraints excluded: chain p residue 604 ILE Chi-restraints excluded: chain p residue 605 ARG Chi-restraints excluded: chain p residue 694 THR Chi-restraints excluded: chain p residue 722 ASN Chi-restraints excluded: chain p residue 744 MET Chi-restraints excluded: chain p residue 767 LEU Chi-restraints excluded: chain p residue 806 PHE Chi-restraints excluded: chain p residue 903 ILE Chi-restraints excluded: chain p residue 925 SER Chi-restraints excluded: chain p residue 938 ARG Chi-restraints excluded: chain p residue 954 MET Chi-restraints excluded: chain p residue 964 ASP Chi-restraints excluded: chain p residue 1006 VAL Chi-restraints excluded: chain p residue 1015 LEU Chi-restraints excluded: chain p residue 1049 GLN Chi-restraints excluded: chain p residue 1095 ILE Chi-restraints excluded: chain p residue 1116 VAL Chi-restraints excluded: chain p residue 1133 HIS Chi-restraints excluded: chain q residue 14 LEU Chi-restraints excluded: chain q residue 16 ASP Chi-restraints excluded: chain q residue 76 ASP Chi-restraints excluded: chain q residue 146 ASP Chi-restraints excluded: chain q residue 176 TRP Chi-restraints excluded: chain q residue 189 ASP Chi-restraints excluded: chain q residue 194 HIS Chi-restraints excluded: chain q residue 239 LEU Chi-restraints excluded: chain q residue 249 LEU Chi-restraints excluded: chain s residue 72 MET Chi-restraints excluded: chain s residue 173 ILE Chi-restraints excluded: chain t residue 53 THR Chi-restraints excluded: chain t residue 79 VAL Chi-restraints excluded: chain t residue 84 GLU Chi-restraints excluded: chain t residue 90 LEU Chi-restraints excluded: chain u residue 131 MET Chi-restraints excluded: chain u residue 157 ILE Chi-restraints excluded: chain u residue 164 MET Chi-restraints excluded: chain v residue 28 LEU Chi-restraints excluded: chain v residue 42 ASP Chi-restraints excluded: chain v residue 51 ASP Chi-restraints excluded: chain v residue 56 PHE Chi-restraints excluded: chain v residue 104 THR Chi-restraints excluded: chain v residue 105 SER Chi-restraints excluded: chain v residue 143 LEU Chi-restraints excluded: chain v residue 146 LYS Chi-restraints excluded: chain w residue 95 VAL Chi-restraints excluded: chain x residue 5 VAL Chi-restraints excluded: chain x residue 7 CYS Chi-restraints excluded: chain x residue 14 VAL Chi-restraints excluded: chain x residue 47 ARG Chi-restraints excluded: chain x residue 53 VAL Chi-restraints excluded: chain y residue 65 HIS Chi-restraints excluded: chain y residue 95 ILE Chi-restraints excluded: chain y residue 97 GLU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1374 random chunks: chunk 1235 optimal weight: 1.9990 chunk 939 optimal weight: 30.0000 chunk 648 optimal weight: 7.9990 chunk 138 optimal weight: 8.9990 chunk 596 optimal weight: 10.0000 chunk 839 optimal weight: 30.0000 chunk 1254 optimal weight: 0.5980 chunk 1328 optimal weight: 0.9990 chunk 655 optimal weight: 40.0000 chunk 1188 optimal weight: 0.9980 chunk 357 optimal weight: 6.9990 overall best weight: 2.3186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 0 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 219 GLN ** 3 225 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 373 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 379 GLN ** 6 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 635 GLN 7 519 ASN 7 543 GLN ** 7 698 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 131 HIS 9 100 HIS A 785 GLN B 183 GLN ** B 644 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 652 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 922 GLN ** D1053 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 509 GLN ** E 710 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 79 ASN ** F 254 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 126 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 277 HIS ** R 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 227 GLN T 152 ASN ** T 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 229 HIS V 193 ASN c 27 GLN c 43 GLN d 912 ASN d 936 GLN ** e 789 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 220 GLN i 98 GLN ** k 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 107 ASN ** o 721 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 757 GLN o 825 ASN o 913 ASN o1457 ASN ** p 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 471 ASN p 725 GLN ** p 755 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 951 GLN ** p 986 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 992 ASN ** p1013 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p1049 GLN ** p1094 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p1117 HIS ** q 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 173 HIS ** r 135 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 72 GLN w 45 GLN ** w 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 65 HIS Total number of N/Q/H flips: 38 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.0832 moved from start: 0.4489 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.172 115658 Z= 0.320 Angle : 0.777 23.817 157042 Z= 0.403 Chirality : 0.047 0.563 17584 Planarity : 0.006 0.127 19783 Dihedral : 12.108 176.385 16695 Min Nonbonded Distance : 1.833 Molprobity Statistics. All-atom Clashscore : 16.24 Ramachandran Plot: Outliers : 0.23 % Allowed : 6.58 % Favored : 93.19 % Rotamer: Outliers : 3.57 % Allowed : 14.52 % Favored : 81.91 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.09 % 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: -1.63 (0.07), residues: 13709 helix: 0.02 (0.07), residues: 5708 sheet: -1.09 (0.13), residues: 1626 loop : -2.13 (0.07), residues: 6375 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.002 TRP o 679 HIS 0.059 0.002 HIS p 350 PHE 0.056 0.002 PHE q 184 TYR 0.054 0.002 TYR p 785 ARG 0.057 0.001 ARG E 736 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27418 Ramachandran restraints generated. 13709 Oldfield, 0 Emsley, 13709 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27418 Ramachandran restraints generated. 13709 Oldfield, 0 Emsley, 13709 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1135 residues out of total 12333 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 427 poor density : 708 time to evaluate : 9.156 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "MET 3 157 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 57 MET cc_start: -0.2636 (mtp) cc_final: -0.6457 (ttt) REVERT: 2 153 MET cc_start: -0.1693 (tpt) cc_final: -0.2088 (mmm) REVERT: 2 252 MET cc_start: 0.0292 (ttm) cc_final: -0.0421 (tpp) REVERT: 3 51 MET cc_start: -0.1515 (mtp) cc_final: -0.1891 (mtt) REVERT: 3 119 MET cc_start: -0.3723 (mmt) cc_final: -0.4307 (mmt) REVERT: 4 59 MET cc_start: 0.4950 (mmm) cc_final: 0.4634 (mmt) REVERT: 4 163 MET cc_start: -0.5112 (mtt) cc_final: -0.5721 (mtt) REVERT: 4 347 THR cc_start: 0.0415 (OUTLIER) cc_final: 0.0087 (m) REVERT: 5 16 MET cc_start: 0.0688 (ttt) cc_final: 0.0082 (ttp) REVERT: 6 276 MET cc_start: -0.2550 (ptt) cc_final: -0.2924 (ttt) REVERT: 6 305 ASP cc_start: 0.0237 (OUTLIER) cc_final: -0.0446 (m-30) REVERT: 6 327 MET cc_start: -0.2429 (ttt) cc_final: -0.2939 (tpp) REVERT: 6 412 MET cc_start: -0.2265 (ttp) cc_final: -0.2483 (ppp) REVERT: 6 415 HIS cc_start: -0.1240 (OUTLIER) cc_final: -0.1553 (m90) REVERT: 6 514 MET cc_start: 0.1323 (tpt) cc_final: 0.0965 (tpt) REVERT: 6 528 LYS cc_start: -0.3220 (OUTLIER) cc_final: -0.3901 (tptt) REVERT: 6 534 TYR cc_start: 0.0038 (OUTLIER) cc_final: -0.0448 (t80) REVERT: 6 597 LYS cc_start: 0.0662 (OUTLIER) cc_final: -0.0278 (mmtt) REVERT: 6 670 MET cc_start: 0.0105 (tpt) cc_final: -0.0753 (mmp) REVERT: 6 696 MET cc_start: -0.0894 (ttp) cc_final: -0.1603 (ttp) REVERT: 7 42 MET cc_start: 0.0432 (tpt) cc_final: 0.0082 (tpt) REVERT: 7 57 MET cc_start: -0.0480 (mtp) cc_final: -0.2173 (mmt) REVERT: 7 220 LEU cc_start: -0.4417 (OUTLIER) cc_final: -0.4956 (mt) REVERT: 7 438 MET cc_start: -0.1702 (ptt) cc_final: -0.2266 (mpp) REVERT: 7 487 ARG cc_start: -0.3107 (OUTLIER) cc_final: -0.6824 (ptm-80) REVERT: 7 527 MET cc_start: -0.3387 (ttt) cc_final: -0.4106 (ttt) REVERT: 9 105 MET cc_start: -0.3232 (tpp) cc_final: -0.4196 (mmt) REVERT: 9 234 GLU cc_start: -0.1956 (OUTLIER) cc_final: -0.3243 (pt0) REVERT: 9 237 MET cc_start: 0.5412 (OUTLIER) cc_final: 0.5168 (ppp) REVERT: 9 255 MET cc_start: 0.1212 (mtp) cc_final: 0.0747 (ttm) REVERT: A 491 MET cc_start: -0.1331 (ttt) cc_final: -0.2158 (tpt) REVERT: A 500 LEU cc_start: -0.3154 (OUTLIER) cc_final: -0.3818 (tp) REVERT: A 511 LEU cc_start: -0.0548 (OUTLIER) cc_final: -0.1526 (mp) REVERT: A 661 GLU cc_start: -0.4096 (OUTLIER) cc_final: -0.5522 (pt0) REVERT: A 717 CYS cc_start: -0.0767 (OUTLIER) cc_final: -0.2378 (m) REVERT: A 757 MET cc_start: 0.0154 (OUTLIER) cc_final: -0.0080 (mmt) REVERT: A 827 MET cc_start: -0.1402 (tpp) cc_final: -0.1716 (tpt) REVERT: A 851 ASP cc_start: -0.3629 (OUTLIER) cc_final: -0.4948 (m-30) REVERT: B 170 MET cc_start: -0.1522 (ptp) cc_final: -0.2354 (ttm) REVERT: B 212 MET cc_start: -0.2736 (mtp) cc_final: -0.5900 (ptp) REVERT: B 334 MET cc_start: -0.4266 (ptm) cc_final: -0.4676 (mtt) REVERT: B 362 MET cc_start: -0.0798 (mtt) cc_final: -0.2023 (mtt) REVERT: B 431 LEU cc_start: -0.3696 (OUTLIER) cc_final: -0.4115 (mt) REVERT: B 457 MET cc_start: -0.0934 (mmt) cc_final: -0.1329 (tpt) REVERT: B 496 MET cc_start: -0.3332 (mtm) cc_final: -0.4699 (ttt) REVERT: B 614 MET cc_start: -0.2793 (mtt) cc_final: -0.3045 (mtt) REVERT: B 634 MET cc_start: -0.3252 (mtm) cc_final: -0.3823 (mtt) REVERT: B 709 MET cc_start: -0.3756 (ptm) cc_final: -0.6375 (mmt) REVERT: B 940 MET cc_start: -0.3080 (mtt) cc_final: -0.3545 (ptp) REVERT: D 888 LYS cc_start: -0.4653 (OUTLIER) cc_final: -0.6239 (tttt) REVERT: D 1006 LEU cc_start: -0.4602 (OUTLIER) cc_final: -0.5103 (tt) REVERT: E 210 ASP cc_start: 0.4121 (p0) cc_final: 0.3044 (p0) REVERT: E 433 LYS cc_start: 0.0105 (OUTLIER) cc_final: -0.0256 (tptp) REVERT: F 19 MET cc_start: -0.4284 (tpt) cc_final: -0.4581 (tpt) REVERT: F 26 MET cc_start: -0.3576 (ttm) cc_final: -0.3840 (ttt) REVERT: F 290 MET cc_start: -0.3515 (mtm) cc_final: -0.4703 (ttp) REVERT: F 340 ILE cc_start: 0.4773 (OUTLIER) cc_final: 0.2819 (mp) REVERT: G 74 MET cc_start: 0.4895 (OUTLIER) cc_final: 0.4119 (mmp) REVERT: G 147 ARG cc_start: 0.0232 (OUTLIER) cc_final: -0.4100 (tmt170) REVERT: G 161 ASP cc_start: -0.0088 (OUTLIER) cc_final: -0.0352 (m-30) REVERT: H 64 MET cc_start: -0.3423 (mtt) cc_final: -0.6051 (mmt) REVERT: H 116 ARG cc_start: -0.1176 (OUTLIER) cc_final: -0.5010 (mmp-170) REVERT: H 117 MET cc_start: -0.1961 (mtt) cc_final: -0.3073 (mpp) REVERT: H 132 LYS cc_start: -0.2239 (OUTLIER) cc_final: -0.4034 (tttt) REVERT: H 194 MET cc_start: -0.4794 (ttt) cc_final: -0.5184 (ttt) REVERT: I 26 MET cc_start: -0.3777 (mmt) cc_final: -0.4606 (mtt) REVERT: J 121 MET cc_start: 0.0422 (mtt) cc_final: -0.0324 (ptt) REVERT: J 176 MET cc_start: 0.0263 (mtt) cc_final: -0.1564 (ptt) REVERT: J 192 LYS cc_start: 0.2118 (OUTLIER) cc_final: 0.1836 (ptmm) REVERT: P 283 TYR cc_start: 0.0369 (t80) cc_final: -0.0802 (t80) REVERT: Q 315 ASN cc_start: 0.5346 (m-40) cc_final: 0.4909 (t0) REVERT: R 17 ASN cc_start: -0.0769 (OUTLIER) cc_final: -0.1054 (t0) REVERT: R 115 MET cc_start: -0.0746 (mmp) cc_final: -0.1149 (mmp) REVERT: R 129 ASN cc_start: 0.2882 (OUTLIER) cc_final: -0.0897 (t0) REVERT: R 137 ARG cc_start: -0.0779 (OUTLIER) cc_final: -0.2373 (tpp-160) REVERT: R 204 THR cc_start: 0.3337 (t) cc_final: 0.2244 (m) REVERT: T 124 TYR cc_start: 0.0412 (t80) cc_final: -0.0080 (m-80) REVERT: T 125 MET cc_start: 0.0944 (tmm) cc_final: -0.0433 (mmm) REVERT: T 160 GLN cc_start: -0.0014 (OUTLIER) cc_final: -0.1734 (pt0) REVERT: T 192 GLU cc_start: 0.0169 (OUTLIER) cc_final: -0.0484 (mm-30) REVERT: U 48 MET cc_start: -0.0916 (ttt) cc_final: -0.1907 (tmm) REVERT: U 168 MET cc_start: -0.2267 (ptp) cc_final: -0.4953 (tpp) REVERT: V 85 MET cc_start: -0.2024 (ttm) cc_final: -0.2701 (ttm) REVERT: V 116 LYS cc_start: -0.0305 (OUTLIER) cc_final: -0.1925 (tppt) REVERT: V 194 ARG cc_start: -0.1127 (OUTLIER) cc_final: -0.1614 (tpt170) REVERT: V 214 GLU cc_start: -0.2049 (OUTLIER) cc_final: -0.2437 (tm-30) REVERT: c 73 MET cc_start: -0.3288 (mmm) cc_final: -0.5643 (ttt) REVERT: e 247 MET cc_start: -0.2490 (mtp) cc_final: -0.2823 (mtt) REVERT: e 442 MET cc_start: -0.1137 (ppp) cc_final: -0.1434 (ppp) REVERT: e 528 MET cc_start: -0.0713 (mmt) cc_final: -0.2796 (mmt) REVERT: e 703 MET cc_start: -0.0524 (ttp) cc_final: -0.2140 (mtm) REVERT: f 19 MET cc_start: -0.3024 (mmt) cc_final: -0.3533 (mtp) REVERT: f 290 MET cc_start: -0.1556 (mtt) cc_final: -0.1907 (mmt) REVERT: f 421 ASP cc_start: 0.5851 (OUTLIER) cc_final: 0.5592 (p0) REVERT: i 18 MET cc_start: -0.3409 (tpt) cc_final: -0.5179 (ttp) REVERT: i 26 MET cc_start: 0.0124 (mmp) cc_final: -0.2423 (tpt) REVERT: i 39 MET cc_start: -0.1302 (mmp) cc_final: -0.2657 (mmt) REVERT: j 197 MET cc_start: -0.1152 (mmt) cc_final: -0.1391 (tpt) REVERT: m 40 MET cc_start: -0.2035 (mtp) cc_final: -0.2272 (mtt) REVERT: o 65 ILE cc_start: -0.6572 (OUTLIER) cc_final: -0.7463 (tt) REVERT: o 266 MET cc_start: 0.0240 (tmm) cc_final: -0.0275 (tmm) REVERT: o 329 MET cc_start: -0.0622 (tmm) cc_final: -0.1192 (tmm) REVERT: o 388 MET cc_start: 0.0733 (OUTLIER) cc_final: -0.0086 (mtm) REVERT: o 552 ASP cc_start: 0.0749 (OUTLIER) cc_final: -0.1961 (p0) REVERT: o 600 ILE cc_start: -0.2595 (OUTLIER) cc_final: -0.2892 (pt) REVERT: o 906 LEU cc_start: -0.1561 (OUTLIER) cc_final: -0.1902 (mm) REVERT: o 1126 GLU cc_start: 0.5316 (mt-10) cc_final: 0.4862 (mm-30) REVERT: o 1149 ARG cc_start: 0.4174 (OUTLIER) cc_final: 0.3070 (tpt90) REVERT: o 1432 PHE cc_start: 0.6823 (t80) cc_final: 0.6606 (t80) REVERT: o 1436 VAL cc_start: 0.2069 (OUTLIER) cc_final: 0.1742 (m) REVERT: o 1459 MET cc_start: -0.1591 (tpt) cc_final: -0.2177 (tpt) REVERT: o 1473 LEU cc_start: -0.1256 (OUTLIER) cc_final: -0.1619 (mt) REVERT: p 125 TYR cc_start: -0.0177 (m-80) cc_final: -0.1346 (m-80) REVERT: p 199 LYS cc_start: 0.2813 (ttpt) cc_final: 0.1880 (mmmm) REVERT: p 248 LYS cc_start: 0.2286 (tmtt) cc_final: 0.1454 (ttpp) REVERT: p 548 TRP cc_start: 0.0999 (t-100) cc_final: 0.0704 (t-100) REVERT: p 605 ARG cc_start: 0.7296 (OUTLIER) cc_final: 0.6027 (ttp80) REVERT: p 725 GLN cc_start: 0.0952 (OUTLIER) cc_final: 0.0289 (tm-30) REVERT: p 785 TYR cc_start: 0.3255 (OUTLIER) cc_final: 0.2105 (t80) REVERT: p 930 GLN cc_start: 0.3999 (pt0) cc_final: 0.3658 (pp30) REVERT: p 938 ARG cc_start: 0.0445 (OUTLIER) cc_final: -0.0600 (ttp80) REVERT: p 964 ASP cc_start: 0.2827 (OUTLIER) cc_final: 0.0986 (t0) REVERT: p 1035 ARG cc_start: 0.3642 (ttt-90) cc_final: 0.0912 (mmm-85) REVERT: q 189 ASP cc_start: 0.5120 (OUTLIER) cc_final: 0.4838 (m-30) REVERT: q 242 GLU cc_start: 0.5592 (OUTLIER) cc_final: 0.4541 (pm20) REVERT: q 259 LEU cc_start: -0.1862 (OUTLIER) cc_final: -0.2076 (tt) REVERT: r 62 MET cc_start: 0.4280 (mmm) cc_final: 0.4020 (mmm) REVERT: t 75 MET cc_start: 0.4315 (mtp) cc_final: 0.3892 (mtp) REVERT: t 82 GLU cc_start: 0.0177 (OUTLIER) cc_final: -0.0162 (mm-30) REVERT: u 117 MET cc_start: -0.1347 (mtm) cc_final: -0.4666 (ttt) REVERT: u 164 MET cc_start: 0.2296 (OUTLIER) cc_final: 0.1567 (ppp) REVERT: v 57 ARG cc_start: 0.5991 (mtp180) cc_final: 0.5546 (mtp180) REVERT: w 82 GLU cc_start: 0.3668 (OUTLIER) cc_final: 0.2599 (mt-10) REVERT: x 47 ARG cc_start: 0.0440 (OUTLIER) cc_final: -0.4289 (ttm-80) REVERT: y 12 LEU cc_start: -0.2810 (OUTLIER) cc_final: -0.3756 (mm) REVERT: y 49 GLN cc_start: 0.6208 (tp40) cc_final: 0.5972 (tp-100) outliers start: 427 outliers final: 214 residues processed: 1066 average time/residue: 0.9721 time to fit residues: 1781.1156 Evaluate side-chains 926 residues out of total 12333 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 271 poor density : 655 time to evaluate : 9.127 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 372 ILE Chi-restraints excluded: chain 2 residue 185 LEU Chi-restraints excluded: chain 3 residue 42 MET Chi-restraints excluded: chain 4 residue 158 VAL Chi-restraints excluded: chain 4 residue 346 VAL Chi-restraints excluded: chain 4 residue 347 THR Chi-restraints excluded: chain 4 residue 379 GLN Chi-restraints excluded: chain 4 residue 413 LEU Chi-restraints excluded: chain 4 residue 450 ASP Chi-restraints excluded: chain 6 residue 297 PHE Chi-restraints excluded: chain 6 residue 305 ASP Chi-restraints excluded: chain 6 residue 384 ILE Chi-restraints excluded: chain 6 residue 415 HIS Chi-restraints excluded: chain 6 residue 464 LEU Chi-restraints excluded: chain 6 residue 484 ILE Chi-restraints excluded: chain 6 residue 494 MET Chi-restraints excluded: chain 6 residue 528 LYS Chi-restraints excluded: chain 6 residue 534 TYR Chi-restraints excluded: chain 6 residue 597 LYS Chi-restraints excluded: chain 7 residue 11 TYR Chi-restraints excluded: chain 7 residue 49 THR Chi-restraints excluded: chain 7 residue 63 TYR Chi-restraints excluded: chain 7 residue 98 GLU Chi-restraints excluded: chain 7 residue 220 LEU Chi-restraints excluded: chain 7 residue 347 GLN Chi-restraints excluded: chain 7 residue 427 THR Chi-restraints excluded: chain 7 residue 428 ILE Chi-restraints excluded: chain 7 residue 461 LEU Chi-restraints excluded: chain 7 residue 487 ARG Chi-restraints excluded: chain 7 residue 545 MET Chi-restraints excluded: chain 7 residue 589 GLU Chi-restraints excluded: chain 7 residue 597 LEU Chi-restraints excluded: chain 7 residue 709 THR Chi-restraints excluded: chain 7 residue 714 VAL Chi-restraints excluded: chain 8 residue 34 THR Chi-restraints excluded: chain 8 residue 123 GLN Chi-restraints excluded: chain 8 residue 173 VAL Chi-restraints excluded: chain 8 residue 199 VAL Chi-restraints excluded: chain 8 residue 231 THR Chi-restraints excluded: chain 9 residue 15 SER Chi-restraints excluded: chain 9 residue 41 LEU Chi-restraints excluded: chain 9 residue 70 VAL Chi-restraints excluded: chain 9 residue 75 MET Chi-restraints excluded: chain 9 residue 159 ILE Chi-restraints excluded: chain 9 residue 174 LEU Chi-restraints excluded: chain 9 residue 234 GLU Chi-restraints excluded: chain 9 residue 237 MET Chi-restraints excluded: chain 9 residue 258 LEU Chi-restraints excluded: chain A residue 347 ARG Chi-restraints excluded: chain A residue 500 LEU Chi-restraints excluded: chain A residue 511 LEU Chi-restraints excluded: chain A residue 661 GLU Chi-restraints excluded: chain A residue 692 MET Chi-restraints excluded: chain A residue 717 CYS Chi-restraints excluded: chain A residue 757 MET Chi-restraints excluded: chain A residue 851 ASP Chi-restraints excluded: chain A residue 1052 ARG Chi-restraints excluded: chain A residue 1194 TYR Chi-restraints excluded: chain B residue 226 THR Chi-restraints excluded: chain B residue 431 LEU Chi-restraints excluded: chain B residue 603 LYS Chi-restraints excluded: chain B residue 607 MET Chi-restraints excluded: chain B residue 640 VAL Chi-restraints excluded: chain D residue 888 LYS Chi-restraints excluded: chain D residue 1006 LEU Chi-restraints excluded: chain D residue 1009 LEU Chi-restraints excluded: chain E residue 432 LEU Chi-restraints excluded: chain E residue 433 LYS Chi-restraints excluded: chain E residue 513 LEU Chi-restraints excluded: chain E residue 725 ILE Chi-restraints excluded: chain E residue 736 ARG Chi-restraints excluded: chain F residue 12 THR Chi-restraints excluded: chain F residue 340 ILE Chi-restraints excluded: chain F residue 417 ARG Chi-restraints excluded: chain G residue 41 ASP Chi-restraints excluded: chain G residue 74 MET Chi-restraints excluded: chain G residue 147 ARG Chi-restraints excluded: chain G residue 161 ASP Chi-restraints excluded: chain G residue 183 ILE Chi-restraints excluded: chain H residue 116 ARG Chi-restraints excluded: chain H residue 118 VAL Chi-restraints excluded: chain H residue 132 LYS Chi-restraints excluded: chain H residue 135 THR Chi-restraints excluded: chain H residue 142 HIS Chi-restraints excluded: chain H residue 169 VAL Chi-restraints excluded: chain I residue 39 MET Chi-restraints excluded: chain J residue 192 LYS Chi-restraints excluded: chain P residue 169 VAL Chi-restraints excluded: chain P residue 300 ILE Chi-restraints excluded: chain R residue 17 ASN Chi-restraints excluded: chain R residue 27 TYR Chi-restraints excluded: chain R residue 31 ASP Chi-restraints excluded: chain R residue 41 VAL Chi-restraints excluded: chain R residue 107 MET Chi-restraints excluded: chain R residue 129 ASN Chi-restraints excluded: chain R residue 135 VAL Chi-restraints excluded: chain R residue 137 ARG Chi-restraints excluded: chain R residue 213 ASP Chi-restraints excluded: chain R residue 249 SER Chi-restraints excluded: chain R residue 252 SER Chi-restraints excluded: chain T residue 148 VAL Chi-restraints excluded: chain T residue 160 GLN Chi-restraints excluded: chain T residue 192 GLU Chi-restraints excluded: chain T residue 206 THR Chi-restraints excluded: chain T residue 212 TYR Chi-restraints excluded: chain T residue 232 THR Chi-restraints excluded: chain U residue 110 MET Chi-restraints excluded: chain V residue 97 LEU Chi-restraints excluded: chain V residue 104 ASP Chi-restraints excluded: chain V residue 116 LYS Chi-restraints excluded: chain V residue 149 LYS Chi-restraints excluded: chain V residue 194 ARG Chi-restraints excluded: chain V residue 214 GLU Chi-restraints excluded: chain V residue 223 VAL Chi-restraints excluded: chain e residue 476 VAL Chi-restraints excluded: chain e residue 778 THR Chi-restraints excluded: chain e residue 786 THR Chi-restraints excluded: chain f residue 421 ASP Chi-restraints excluded: chain o residue 65 ILE Chi-restraints excluded: chain o residue 74 CYS Chi-restraints excluded: chain o residue 115 SER Chi-restraints excluded: chain o residue 143 HIS Chi-restraints excluded: chain o residue 187 TYR Chi-restraints excluded: chain o residue 222 HIS Chi-restraints excluded: chain o residue 238 MET Chi-restraints excluded: chain o residue 242 TYR Chi-restraints excluded: chain o residue 265 VAL Chi-restraints excluded: chain o residue 366 VAL Chi-restraints excluded: chain o residue 375 ILE Chi-restraints excluded: chain o residue 388 MET Chi-restraints excluded: chain o residue 399 ILE Chi-restraints excluded: chain o residue 406 VAL Chi-restraints excluded: chain o residue 456 VAL Chi-restraints excluded: chain o residue 463 THR Chi-restraints excluded: chain o residue 483 ARG Chi-restraints excluded: chain o residue 484 LEU Chi-restraints excluded: chain o residue 512 ARG Chi-restraints excluded: chain o residue 549 THR Chi-restraints excluded: chain o residue 552 ASP Chi-restraints excluded: chain o residue 579 ILE Chi-restraints excluded: chain o residue 600 ILE Chi-restraints excluded: chain o residue 618 TYR Chi-restraints excluded: chain o residue 626 THR Chi-restraints excluded: chain o residue 647 THR Chi-restraints excluded: chain o residue 652 LEU Chi-restraints excluded: chain o residue 674 THR Chi-restraints excluded: chain o residue 691 ASP Chi-restraints excluded: chain o residue 741 VAL Chi-restraints excluded: chain o residue 771 VAL Chi-restraints excluded: chain o residue 793 VAL Chi-restraints excluded: chain o residue 806 THR Chi-restraints excluded: chain o residue 826 SER Chi-restraints excluded: chain o residue 836 PHE Chi-restraints excluded: chain o residue 883 ILE Chi-restraints excluded: chain o residue 896 LEU Chi-restraints excluded: chain o residue 906 LEU Chi-restraints excluded: chain o residue 908 THR Chi-restraints excluded: chain o residue 983 LEU Chi-restraints excluded: chain o residue 1016 LEU Chi-restraints excluded: chain o residue 1017 SER Chi-restraints excluded: chain o residue 1024 ASN Chi-restraints excluded: chain o residue 1044 HIS Chi-restraints excluded: chain o residue 1085 GLU Chi-restraints excluded: chain o residue 1121 VAL Chi-restraints excluded: chain o residue 1136 THR Chi-restraints excluded: chain o residue 1139 LEU Chi-restraints excluded: chain o residue 1141 VAL Chi-restraints excluded: chain o residue 1149 ARG Chi-restraints excluded: chain o residue 1158 LEU Chi-restraints excluded: chain o residue 1177 TYR Chi-restraints excluded: chain o residue 1255 LEU Chi-restraints excluded: chain o residue 1384 HIS Chi-restraints excluded: chain o residue 1436 VAL Chi-restraints excluded: chain o residue 1473 LEU Chi-restraints excluded: chain o residue 1474 LEU Chi-restraints excluded: chain o residue 1475 LEU Chi-restraints excluded: chain p residue 24 GLU Chi-restraints excluded: chain p residue 27 TRP Chi-restraints excluded: chain p residue 42 GLN Chi-restraints excluded: chain p residue 120 TYR Chi-restraints excluded: chain p residue 131 THR Chi-restraints excluded: chain p residue 162 LEU Chi-restraints excluded: chain p residue 168 ASP Chi-restraints excluded: chain p residue 170 ASP Chi-restraints excluded: chain p residue 180 ASP Chi-restraints excluded: chain p residue 311 ILE Chi-restraints excluded: chain p residue 350 HIS Chi-restraints excluded: chain p residue 354 SER Chi-restraints excluded: chain p residue 455 ASP Chi-restraints excluded: chain p residue 466 VAL Chi-restraints excluded: chain p residue 471 ASN Chi-restraints excluded: chain p residue 474 THR Chi-restraints excluded: chain p residue 506 TRP Chi-restraints excluded: chain p residue 570 ASN Chi-restraints excluded: chain p residue 593 GLN Chi-restraints excluded: chain p residue 597 ILE Chi-restraints excluded: chain p residue 600 GLU Chi-restraints excluded: chain p residue 605 ARG Chi-restraints excluded: chain p residue 673 VAL Chi-restraints excluded: chain p residue 677 MET Chi-restraints excluded: chain p residue 680 ASP Chi-restraints excluded: chain p residue 687 VAL Chi-restraints excluded: chain p residue 725 GLN Chi-restraints excluded: chain p residue 738 THR Chi-restraints excluded: chain p residue 744 MET Chi-restraints excluded: chain p residue 749 HIS Chi-restraints excluded: chain p residue 760 THR Chi-restraints excluded: chain p residue 782 ILE Chi-restraints excluded: chain p residue 785 TYR Chi-restraints excluded: chain p residue 795 ILE Chi-restraints excluded: chain p residue 809 VAL Chi-restraints excluded: chain p residue 864 ASP Chi-restraints excluded: chain p residue 865 VAL Chi-restraints excluded: chain p residue 910 THR Chi-restraints excluded: chain p residue 925 SER Chi-restraints excluded: chain p residue 935 PHE Chi-restraints excluded: chain p residue 938 ARG Chi-restraints excluded: chain p residue 952 GLU Chi-restraints excluded: chain p residue 954 MET Chi-restraints excluded: chain p residue 957 THR Chi-restraints excluded: chain p residue 964 ASP Chi-restraints excluded: chain p residue 1006 VAL Chi-restraints excluded: chain p residue 1022 LEU Chi-restraints excluded: chain p residue 1029 TYR Chi-restraints excluded: chain p residue 1033 THR Chi-restraints excluded: chain p residue 1116 VAL Chi-restraints excluded: chain p residue 1144 THR Chi-restraints excluded: chain p residue 1151 MET Chi-restraints excluded: chain q residue 8 THR Chi-restraints excluded: chain q residue 27 ASP Chi-restraints excluded: chain q residue 76 ASP Chi-restraints excluded: chain q residue 107 CYS Chi-restraints excluded: chain q residue 146 ASP Chi-restraints excluded: chain q residue 150 ILE Chi-restraints excluded: chain q residue 176 TRP Chi-restraints excluded: chain q residue 189 ASP Chi-restraints excluded: chain q residue 242 GLU Chi-restraints excluded: chain q residue 259 LEU Chi-restraints excluded: chain r residue 60 VAL Chi-restraints excluded: chain s residue 37 LEU Chi-restraints excluded: chain s residue 72 MET Chi-restraints excluded: chain s residue 177 ASP Chi-restraints excluded: chain s residue 193 ILE Chi-restraints excluded: chain s residue 205 THR Chi-restraints excluded: chain t residue 53 THR Chi-restraints excluded: chain t residue 58 THR Chi-restraints excluded: chain t residue 82 GLU Chi-restraints excluded: chain t residue 90 LEU Chi-restraints excluded: chain t residue 120 VAL Chi-restraints excluded: chain u residue 131 MET Chi-restraints excluded: chain u residue 164 MET Chi-restraints excluded: chain v residue 28 LEU Chi-restraints excluded: chain v residue 40 ILE Chi-restraints excluded: chain v residue 42 ASP Chi-restraints excluded: chain v residue 51 ASP Chi-restraints excluded: chain v residue 75 TYR Chi-restraints excluded: chain v residue 132 LEU Chi-restraints excluded: chain w residue 69 ILE Chi-restraints excluded: chain w residue 82 GLU Chi-restraints excluded: chain w residue 95 VAL Chi-restraints excluded: chain x residue 1 MET Chi-restraints excluded: chain x residue 5 VAL Chi-restraints excluded: chain x residue 7 CYS Chi-restraints excluded: chain x residue 14 VAL Chi-restraints excluded: chain x residue 47 ARG Chi-restraints excluded: chain x residue 62 TYR Chi-restraints excluded: chain y residue 12 LEU Chi-restraints excluded: chain y residue 65 HIS Chi-restraints excluded: chain y residue 72 ILE Chi-restraints excluded: chain y residue 97 GLU Chi-restraints excluded: chain z residue 26 ASN Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1374 random chunks: chunk 1106 optimal weight: 1.9990 chunk 753 optimal weight: 0.7980 chunk 19 optimal weight: 50.0000 chunk 988 optimal weight: 50.0000 chunk 547 optimal weight: 30.0000 chunk 1133 optimal weight: 0.7980 chunk 918 optimal weight: 50.0000 chunk 1 optimal weight: 10.0000 chunk 678 optimal weight: 40.0000 chunk 1192 optimal weight: 0.7980 chunk 335 optimal weight: 0.9980 overall best weight: 1.0782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 0 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 136 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 225 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 97 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 373 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 379 GLN 6 83 HIS ** 6 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 698 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 745 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 183 GLN B 486 GLN ** B 644 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 652 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 922 GLN ** D1053 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 710 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 254 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 126 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 160 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 204 ASN c 32 HIS e 246 HIS e 789 ASN k 139 GLN k 205 HIS ** o 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 620 HIS o 721 HIS ** o1182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 111 ASN ** p 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 390 ASN p 725 GLN p 755 GLN p 817 GLN p 913 GLN p1049 GLN ** p1094 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 135 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 65 HIS Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.0795 moved from start: 0.4746 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.111 115658 Z= 0.202 Angle : 0.640 18.502 157042 Z= 0.327 Chirality : 0.043 0.324 17584 Planarity : 0.005 0.088 19783 Dihedral : 11.814 177.174 16678 Min Nonbonded Distance : 1.926 Molprobity Statistics. All-atom Clashscore : 14.22 Ramachandran Plot: Outliers : 0.21 % Allowed : 6.11 % Favored : 93.68 % Rotamer: Outliers : 2.87 % Allowed : 16.14 % Favored : 80.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.32 (0.07), residues: 13709 helix: 0.34 (0.07), residues: 5703 sheet: -0.93 (0.13), residues: 1623 loop : -2.02 (0.07), residues: 6383 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP E 612 HIS 0.013 0.001 HIS E 710 PHE 0.032 0.001 PHE q 184 TYR 0.036 0.001 TYR p 949 ARG 0.010 0.000 ARG p 588 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27418 Ramachandran restraints generated. 13709 Oldfield, 0 Emsley, 13709 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27418 Ramachandran restraints generated. 13709 Oldfield, 0 Emsley, 13709 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1011 residues out of total 12333 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 343 poor density : 668 time to evaluate : 9.327 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "MET 3 157 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 57 MET cc_start: -0.2729 (mtp) cc_final: -0.6342 (ttt) REVERT: 2 153 MET cc_start: -0.1599 (tpt) cc_final: -0.1821 (mmm) REVERT: 2 159 MET cc_start: -0.3224 (ttp) cc_final: -0.3572 (ptt) REVERT: 2 252 MET cc_start: 0.0133 (ttm) cc_final: -0.0875 (tpp) REVERT: 3 51 MET cc_start: -0.1573 (mtp) cc_final: -0.1922 (mtt) REVERT: 3 119 MET cc_start: -0.3659 (mmt) cc_final: -0.4160 (mmt) REVERT: 3 147 MET cc_start: -0.1130 (ptt) cc_final: -0.1393 (ptt) REVERT: 3 178 MET cc_start: -0.2539 (ttm) cc_final: -0.6196 (ptt) REVERT: 4 376 MET cc_start: -0.3600 (mmt) cc_final: -0.3969 (mtt) REVERT: 5 16 MET cc_start: 0.0745 (ttt) cc_final: 0.0030 (ttp) REVERT: 6 276 MET cc_start: -0.2670 (OUTLIER) cc_final: -0.2963 (ttt) REVERT: 6 327 MET cc_start: -0.2541 (ttt) cc_final: -0.2933 (tpp) REVERT: 6 415 HIS cc_start: -0.1219 (OUTLIER) cc_final: -0.1473 (m90) REVERT: 6 514 MET cc_start: 0.1076 (tpt) cc_final: 0.0674 (tpt) REVERT: 6 528 LYS cc_start: -0.3249 (OUTLIER) cc_final: -0.3791 (tptt) REVERT: 6 534 TYR cc_start: 0.0038 (OUTLIER) cc_final: -0.0405 (t80) REVERT: 6 597 LYS cc_start: 0.0771 (OUTLIER) cc_final: -0.0177 (mmtt) REVERT: 6 670 MET cc_start: -0.0038 (tpt) cc_final: -0.0800 (mmp) REVERT: 6 696 MET cc_start: -0.0910 (ttp) cc_final: -0.1630 (ttp) REVERT: 7 20 GLU cc_start: -0.0277 (OUTLIER) cc_final: -0.1052 (tm-30) REVERT: 7 42 MET cc_start: 0.0784 (tpt) cc_final: 0.0402 (tpt) REVERT: 7 57 MET cc_start: -0.0626 (mtp) cc_final: -0.1649 (mmt) REVERT: 7 220 LEU cc_start: -0.4307 (OUTLIER) cc_final: -0.4932 (mt) REVERT: 7 487 ARG cc_start: -0.3258 (OUTLIER) cc_final: -0.6927 (ptm-80) REVERT: 9 105 MET cc_start: -0.3191 (tpp) cc_final: -0.4149 (mmt) REVERT: 9 234 GLU cc_start: -0.1841 (OUTLIER) cc_final: -0.3157 (pt0) REVERT: A 491 MET cc_start: -0.1561 (ttt) cc_final: -0.2465 (tpt) REVERT: A 500 LEU cc_start: -0.2997 (OUTLIER) cc_final: -0.3693 (tp) REVERT: A 511 LEU cc_start: -0.0493 (OUTLIER) cc_final: -0.1333 (mp) REVERT: A 661 GLU cc_start: -0.4141 (OUTLIER) cc_final: -0.5446 (pt0) REVERT: A 665 MET cc_start: -0.4508 (mtt) cc_final: -0.5037 (ptp) REVERT: A 717 CYS cc_start: -0.0798 (OUTLIER) cc_final: -0.2317 (m) REVERT: A 757 MET cc_start: 0.0432 (mmt) cc_final: 0.0131 (mmp) REVERT: A 827 MET cc_start: -0.0962 (tpp) cc_final: -0.1276 (tpt) REVERT: A 851 ASP cc_start: -0.3633 (OUTLIER) cc_final: -0.4970 (m-30) REVERT: B 170 MET cc_start: -0.1277 (ptp) cc_final: -0.2566 (ttm) REVERT: B 212 MET cc_start: -0.2844 (mtp) cc_final: -0.5924 (ptp) REVERT: B 362 MET cc_start: -0.1150 (mtt) cc_final: -0.2478 (mtt) REVERT: B 431 LEU cc_start: -0.3735 (OUTLIER) cc_final: -0.4205 (mt) REVERT: B 457 MET cc_start: -0.0925 (mmt) cc_final: -0.1330 (tpt) REVERT: B 496 MET cc_start: -0.3394 (mtm) cc_final: -0.4751 (ttp) REVERT: B 614 MET cc_start: -0.3064 (mtt) cc_final: -0.3295 (mtt) REVERT: B 634 MET cc_start: -0.3263 (mtm) cc_final: -0.3976 (mtt) REVERT: B 709 MET cc_start: -0.3800 (ptm) cc_final: -0.6324 (mmt) REVERT: B 940 MET cc_start: -0.3117 (mtt) cc_final: -0.3577 (ptt) REVERT: D 888 LYS cc_start: -0.4600 (OUTLIER) cc_final: -0.6160 (tttt) REVERT: E 528 MET cc_start: 0.1338 (mmp) cc_final: 0.1114 (tpp) REVERT: F 19 MET cc_start: -0.4520 (tpt) cc_final: -0.4871 (tpt) REVERT: F 26 MET cc_start: -0.3374 (ttm) cc_final: -0.3811 (ttt) REVERT: F 290 MET cc_start: -0.3517 (mtm) cc_final: -0.4673 (ttp) REVERT: F 340 ILE cc_start: 0.4793 (OUTLIER) cc_final: 0.2833 (mp) REVERT: G 74 MET cc_start: 0.4675 (OUTLIER) cc_final: 0.3502 (tpp) REVERT: G 147 ARG cc_start: 0.0317 (OUTLIER) cc_final: -0.4016 (tmt170) REVERT: G 161 ASP cc_start: -0.0191 (OUTLIER) cc_final: -0.0457 (m-30) REVERT: H 64 MET cc_start: -0.3651 (mtt) cc_final: -0.5914 (mmt) REVERT: H 116 ARG cc_start: -0.1242 (OUTLIER) cc_final: -0.5106 (mmp80) REVERT: H 117 MET cc_start: -0.1986 (mtt) cc_final: -0.2911 (mpp) REVERT: H 132 LYS cc_start: -0.2155 (OUTLIER) cc_final: -0.3992 (tttt) REVERT: H 194 MET cc_start: -0.4770 (ttt) cc_final: -0.5403 (ttt) REVERT: I 26 MET cc_start: -0.3806 (mmt) cc_final: -0.4644 (mtt) REVERT: J 121 MET cc_start: 0.0313 (mtt) cc_final: -0.0354 (ptt) REVERT: J 176 MET cc_start: 0.0271 (mtt) cc_final: -0.1526 (ptt) REVERT: J 192 LYS cc_start: 0.2378 (OUTLIER) cc_final: 0.2028 (ptmm) REVERT: P 283 TYR cc_start: 0.0629 (t80) cc_final: -0.0712 (t80) REVERT: Q 315 ASN cc_start: 0.5370 (m-40) cc_final: 0.4933 (t0) REVERT: R 17 ASN cc_start: -0.0560 (OUTLIER) cc_final: -0.0942 (t0) REVERT: R 204 THR cc_start: 0.3018 (t) cc_final: 0.2003 (m) REVERT: T 124 TYR cc_start: 0.0859 (t80) cc_final: 0.0063 (m-80) REVERT: T 125 MET cc_start: 0.0618 (OUTLIER) cc_final: -0.0512 (mmm) REVERT: T 160 GLN cc_start: -0.0089 (OUTLIER) cc_final: -0.1864 (pp30) REVERT: T 192 GLU cc_start: 0.0158 (OUTLIER) cc_final: -0.0521 (mm-30) REVERT: U 48 MET cc_start: -0.0865 (ttt) cc_final: -0.1079 (ttt) REVERT: U 168 MET cc_start: -0.2204 (ptp) cc_final: -0.4967 (tpp) REVERT: V 116 LYS cc_start: -0.0845 (OUTLIER) cc_final: -0.2356 (tppt) REVERT: V 194 ARG cc_start: -0.1031 (OUTLIER) cc_final: -0.1427 (tpt170) REVERT: V 214 GLU cc_start: -0.2175 (OUTLIER) cc_final: -0.2551 (tm-30) REVERT: c 73 MET cc_start: -0.3353 (mmm) cc_final: -0.5633 (ttt) REVERT: e 247 MET cc_start: -0.2395 (mtp) cc_final: -0.2748 (mtt) REVERT: e 442 MET cc_start: -0.1126 (ppp) cc_final: -0.1400 (ppp) REVERT: e 528 MET cc_start: -0.0786 (mmt) cc_final: -0.2668 (mmt) REVERT: e 703 MET cc_start: -0.0434 (ttp) cc_final: -0.1987 (mtm) REVERT: f 19 MET cc_start: -0.3246 (mmt) cc_final: -0.3742 (mtp) REVERT: f 290 MET cc_start: -0.1954 (mtt) cc_final: -0.2263 (mmt) REVERT: f 421 ASP cc_start: 0.5498 (OUTLIER) cc_final: 0.5297 (p0) REVERT: i 18 MET cc_start: -0.3735 (tpt) cc_final: -0.5285 (ttp) REVERT: i 26 MET cc_start: 0.0170 (mmp) cc_final: -0.2405 (tpt) REVERT: i 39 MET cc_start: -0.1407 (mmp) cc_final: -0.2514 (mmt) REVERT: j 176 MET cc_start: -0.1909 (ptt) cc_final: -0.2596 (ppp) REVERT: m 40 MET cc_start: -0.1939 (mtp) cc_final: -0.2215 (mtt) REVERT: o 61 ARG cc_start: 0.6385 (mtm110) cc_final: 0.5695 (ptp-170) REVERT: o 238 MET cc_start: 0.3766 (OUTLIER) cc_final: 0.2786 (ttt) REVERT: o 266 MET cc_start: -0.0240 (tmm) cc_final: -0.0657 (tmm) REVERT: o 361 PHE cc_start: -0.0988 (m-80) cc_final: -0.1934 (m-80) REVERT: o 465 HIS cc_start: -0.2161 (OUTLIER) cc_final: -0.2478 (p-80) REVERT: o 467 MET cc_start: 0.0473 (mmt) cc_final: 0.0170 (mmm) REVERT: o 552 ASP cc_start: 0.0431 (OUTLIER) cc_final: -0.1621 (p0) REVERT: o 735 GLN cc_start: 0.5893 (mp10) cc_final: 0.5650 (mp10) REVERT: o 894 ASP cc_start: 0.1488 (t0) cc_final: 0.1282 (t0) REVERT: o 991 GLN cc_start: 0.2539 (OUTLIER) cc_final: 0.0734 (mt0) REVERT: o 1123 ARG cc_start: 0.6043 (OUTLIER) cc_final: 0.5036 (tmm160) REVERT: o 1126 GLU cc_start: 0.5194 (mt-10) cc_final: 0.4847 (mm-30) REVERT: o 1405 MET cc_start: -0.0821 (ptt) cc_final: -0.2693 (ttt) REVERT: o 1459 MET cc_start: -0.1884 (tpt) cc_final: -0.2190 (tpt) REVERT: o 1473 LEU cc_start: -0.1189 (OUTLIER) cc_final: -0.1423 (mt) REVERT: p 125 TYR cc_start: -0.0868 (m-80) cc_final: -0.1608 (m-80) REVERT: p 199 LYS cc_start: 0.2916 (ttpt) cc_final: 0.1556 (mmmm) REVERT: p 200 MET cc_start: -0.0325 (tpt) cc_final: -0.1154 (pmm) REVERT: p 508 MET cc_start: -0.0500 (mtt) cc_final: -0.1403 (ptp) REVERT: p 605 ARG cc_start: 0.7143 (OUTLIER) cc_final: 0.6223 (ttp80) REVERT: p 728 MET cc_start: 0.1926 (tmm) cc_final: -0.1854 (ptp) REVERT: p 785 TYR cc_start: 0.2864 (OUTLIER) cc_final: 0.2035 (t80) REVERT: p 930 GLN cc_start: 0.4086 (pt0) cc_final: 0.3749 (pp30) REVERT: p 964 ASP cc_start: 0.1976 (OUTLIER) cc_final: 0.0964 (t0) REVERT: q 260 GLN cc_start: -0.2475 (tt0) cc_final: -0.2787 (tt0) REVERT: q 263 LEU cc_start: 0.2649 (tt) cc_final: 0.2415 (tp) REVERT: s 94 MET cc_start: -0.2151 (mmm) cc_final: -0.4419 (mtp) REVERT: t 51 ARG cc_start: 0.2426 (ptt180) cc_final: 0.2063 (ptt90) REVERT: u 117 MET cc_start: -0.1430 (mtm) cc_final: -0.4616 (ttt) REVERT: u 164 MET cc_start: 0.2268 (OUTLIER) cc_final: 0.1639 (ppp) REVERT: v 146 LYS cc_start: 0.2596 (OUTLIER) cc_final: 0.0194 (ttpt) outliers start: 343 outliers final: 195 residues processed: 944 average time/residue: 0.9371 time to fit residues: 1537.4244 Evaluate side-chains 884 residues out of total 12333 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 237 poor density : 647 time to evaluate : 9.087 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 372 ILE Chi-restraints excluded: chain 1 residue 418 LEU Chi-restraints excluded: chain 2 residue 185 LEU Chi-restraints excluded: chain 2 residue 322 TYR Chi-restraints excluded: chain 2 residue 364 GLN Chi-restraints excluded: chain 3 residue 42 MET Chi-restraints excluded: chain 4 residue 158 VAL Chi-restraints excluded: chain 4 residue 346 VAL Chi-restraints excluded: chain 4 residue 347 THR Chi-restraints excluded: chain 4 residue 450 ASP Chi-restraints excluded: chain 6 residue 276 MET Chi-restraints excluded: chain 6 residue 379 LYS Chi-restraints excluded: chain 6 residue 415 HIS Chi-restraints excluded: chain 6 residue 464 LEU Chi-restraints excluded: chain 6 residue 494 MET Chi-restraints excluded: chain 6 residue 528 LYS Chi-restraints excluded: chain 6 residue 534 TYR Chi-restraints excluded: chain 6 residue 597 LYS Chi-restraints excluded: chain 7 residue 11 TYR Chi-restraints excluded: chain 7 residue 20 GLU Chi-restraints excluded: chain 7 residue 49 THR Chi-restraints excluded: chain 7 residue 63 TYR Chi-restraints excluded: chain 7 residue 98 GLU Chi-restraints excluded: chain 7 residue 220 LEU Chi-restraints excluded: chain 7 residue 347 GLN Chi-restraints excluded: chain 7 residue 427 THR Chi-restraints excluded: chain 7 residue 428 ILE Chi-restraints excluded: chain 7 residue 461 LEU Chi-restraints excluded: chain 7 residue 487 ARG Chi-restraints excluded: chain 7 residue 545 MET Chi-restraints excluded: chain 7 residue 597 LEU Chi-restraints excluded: chain 7 residue 709 THR Chi-restraints excluded: chain 7 residue 714 VAL Chi-restraints excluded: chain 8 residue 173 VAL Chi-restraints excluded: chain 8 residue 231 THR Chi-restraints excluded: chain 9 residue 159 ILE Chi-restraints excluded: chain 9 residue 234 GLU Chi-restraints excluded: chain 9 residue 243 THR Chi-restraints excluded: chain A residue 347 ARG Chi-restraints excluded: chain A residue 397 LEU Chi-restraints excluded: chain A residue 468 PHE Chi-restraints excluded: chain A residue 500 LEU Chi-restraints excluded: chain A residue 511 LEU Chi-restraints excluded: chain A residue 661 GLU Chi-restraints excluded: chain A residue 692 MET Chi-restraints excluded: chain A residue 717 CYS Chi-restraints excluded: chain A residue 848 LEU Chi-restraints excluded: chain A residue 851 ASP Chi-restraints excluded: chain A residue 1052 ARG Chi-restraints excluded: chain A residue 1194 TYR Chi-restraints excluded: chain B residue 226 THR Chi-restraints excluded: chain B residue 431 LEU Chi-restraints excluded: chain B residue 603 LYS Chi-restraints excluded: chain B residue 607 MET Chi-restraints excluded: chain B residue 640 VAL Chi-restraints excluded: chain B residue 753 MET Chi-restraints excluded: chain D residue 888 LYS Chi-restraints excluded: chain D residue 898 VAL Chi-restraints excluded: chain D residue 1009 LEU Chi-restraints excluded: chain E residue 359 LEU Chi-restraints excluded: chain E residue 432 LEU Chi-restraints excluded: chain E residue 433 LYS Chi-restraints excluded: chain E residue 513 LEU Chi-restraints excluded: chain E residue 703 MET Chi-restraints excluded: chain E residue 725 ILE Chi-restraints excluded: chain E residue 786 THR Chi-restraints excluded: chain F residue 12 THR Chi-restraints excluded: chain F residue 92 ILE Chi-restraints excluded: chain F residue 340 ILE Chi-restraints excluded: chain F residue 417 ARG Chi-restraints excluded: chain G residue 41 ASP Chi-restraints excluded: chain G residue 74 MET Chi-restraints excluded: chain G residue 147 ARG Chi-restraints excluded: chain G residue 161 ASP Chi-restraints excluded: chain G residue 183 ILE Chi-restraints excluded: chain H residue 116 ARG Chi-restraints excluded: chain H residue 118 VAL Chi-restraints excluded: chain H residue 132 LYS Chi-restraints excluded: chain H residue 135 THR Chi-restraints excluded: chain H residue 169 VAL Chi-restraints excluded: chain I residue 35 VAL Chi-restraints excluded: chain I residue 39 MET Chi-restraints excluded: chain J residue 192 LYS Chi-restraints excluded: chain P residue 182 THR Chi-restraints excluded: chain Q residue 10 VAL Chi-restraints excluded: chain R residue 17 ASN Chi-restraints excluded: chain R residue 27 TYR Chi-restraints excluded: chain R residue 31 ASP Chi-restraints excluded: chain R residue 41 VAL Chi-restraints excluded: chain R residue 107 MET Chi-restraints excluded: chain R residue 111 ASP Chi-restraints excluded: chain R residue 128 ILE Chi-restraints excluded: chain R residue 213 ASP Chi-restraints excluded: chain R residue 249 SER Chi-restraints excluded: chain R residue 252 SER Chi-restraints excluded: chain T residue 125 MET Chi-restraints excluded: chain T residue 160 GLN Chi-restraints excluded: chain T residue 192 GLU Chi-restraints excluded: chain T residue 212 TYR Chi-restraints excluded: chain T residue 232 THR Chi-restraints excluded: chain U residue 110 MET Chi-restraints excluded: chain V residue 97 LEU Chi-restraints excluded: chain V residue 104 ASP Chi-restraints excluded: chain V residue 116 LYS Chi-restraints excluded: chain V residue 149 LYS Chi-restraints excluded: chain V residue 166 ILE Chi-restraints excluded: chain V residue 194 ARG Chi-restraints excluded: chain V residue 214 GLU Chi-restraints excluded: chain V residue 223 VAL Chi-restraints excluded: chain e residue 451 VAL Chi-restraints excluded: chain e residue 476 VAL Chi-restraints excluded: chain e residue 574 THR Chi-restraints excluded: chain e residue 696 TRP Chi-restraints excluded: chain e residue 778 THR Chi-restraints excluded: chain e residue 786 THR Chi-restraints excluded: chain f residue 239 ARG Chi-restraints excluded: chain f residue 421 ASP Chi-restraints excluded: chain o residue 143 HIS Chi-restraints excluded: chain o residue 144 VAL Chi-restraints excluded: chain o residue 187 TYR Chi-restraints excluded: chain o residue 222 HIS Chi-restraints excluded: chain o residue 238 MET Chi-restraints excluded: chain o residue 242 TYR Chi-restraints excluded: chain o residue 366 VAL Chi-restraints excluded: chain o residue 375 ILE Chi-restraints excluded: chain o residue 406 VAL Chi-restraints excluded: chain o residue 420 ILE Chi-restraints excluded: chain o residue 463 THR Chi-restraints excluded: chain o residue 465 HIS Chi-restraints excluded: chain o residue 483 ARG Chi-restraints excluded: chain o residue 552 ASP Chi-restraints excluded: chain o residue 579 ILE Chi-restraints excluded: chain o residue 585 LEU Chi-restraints excluded: chain o residue 618 TYR Chi-restraints excluded: chain o residue 626 THR Chi-restraints excluded: chain o residue 647 THR Chi-restraints excluded: chain o residue 664 ILE Chi-restraints excluded: chain o residue 674 THR Chi-restraints excluded: chain o residue 732 THR Chi-restraints excluded: chain o residue 787 VAL Chi-restraints excluded: chain o residue 792 ASN Chi-restraints excluded: chain o residue 807 LEU Chi-restraints excluded: chain o residue 818 GLU Chi-restraints excluded: chain o residue 826 SER Chi-restraints excluded: chain o residue 836 PHE Chi-restraints excluded: chain o residue 859 TYR Chi-restraints excluded: chain o residue 865 ILE Chi-restraints excluded: chain o residue 883 ILE Chi-restraints excluded: chain o residue 887 VAL Chi-restraints excluded: chain o residue 908 THR Chi-restraints excluded: chain o residue 991 GLN Chi-restraints excluded: chain o residue 1017 SER Chi-restraints excluded: chain o residue 1024 ASN Chi-restraints excluded: chain o residue 1043 ILE Chi-restraints excluded: chain o residue 1121 VAL Chi-restraints excluded: chain o residue 1123 ARG Chi-restraints excluded: chain o residue 1136 THR Chi-restraints excluded: chain o residue 1139 LEU Chi-restraints excluded: chain o residue 1158 LEU Chi-restraints excluded: chain o residue 1177 TYR Chi-restraints excluded: chain o residue 1199 MET Chi-restraints excluded: chain o residue 1259 ILE Chi-restraints excluded: chain o residue 1336 LEU Chi-restraints excluded: chain o residue 1384 HIS Chi-restraints excluded: chain o residue 1473 LEU Chi-restraints excluded: chain o residue 1475 LEU Chi-restraints excluded: chain p residue 24 GLU Chi-restraints excluded: chain p residue 42 GLN Chi-restraints excluded: chain p residue 120 TYR Chi-restraints excluded: chain p residue 162 LEU Chi-restraints excluded: chain p residue 180 ASP Chi-restraints excluded: chain p residue 272 VAL Chi-restraints excluded: chain p residue 311 ILE Chi-restraints excluded: chain p residue 354 SER Chi-restraints excluded: chain p residue 428 ASP Chi-restraints excluded: chain p residue 455 ASP Chi-restraints excluded: chain p residue 466 VAL Chi-restraints excluded: chain p residue 567 ILE Chi-restraints excluded: chain p residue 593 GLN Chi-restraints excluded: chain p residue 597 ILE Chi-restraints excluded: chain p residue 600 GLU Chi-restraints excluded: chain p residue 605 ARG Chi-restraints excluded: chain p residue 665 ILE Chi-restraints excluded: chain p residue 677 MET Chi-restraints excluded: chain p residue 687 VAL Chi-restraints excluded: chain p residue 744 MET Chi-restraints excluded: chain p residue 782 ILE Chi-restraints excluded: chain p residue 785 TYR Chi-restraints excluded: chain p residue 794 VAL Chi-restraints excluded: chain p residue 864 ASP Chi-restraints excluded: chain p residue 865 VAL Chi-restraints excluded: chain p residue 910 THR Chi-restraints excluded: chain p residue 954 MET Chi-restraints excluded: chain p residue 964 ASP Chi-restraints excluded: chain p residue 977 THR Chi-restraints excluded: chain p residue 1022 LEU Chi-restraints excluded: chain p residue 1033 THR Chi-restraints excluded: chain p residue 1049 GLN Chi-restraints excluded: chain p residue 1101 GLN Chi-restraints excluded: chain p residue 1116 VAL Chi-restraints excluded: chain p residue 1151 MET Chi-restraints excluded: chain q residue 23 ILE Chi-restraints excluded: chain q residue 27 ASP Chi-restraints excluded: chain q residue 76 ASP Chi-restraints excluded: chain q residue 176 TRP Chi-restraints excluded: chain r residue 60 VAL Chi-restraints excluded: chain r residue 127 LEU Chi-restraints excluded: chain s residue 26 TYR Chi-restraints excluded: chain s residue 37 LEU Chi-restraints excluded: chain s residue 72 MET Chi-restraints excluded: chain s residue 127 LEU Chi-restraints excluded: chain t residue 58 THR Chi-restraints excluded: chain t residue 59 LYS Chi-restraints excluded: chain t residue 81 VAL Chi-restraints excluded: chain t residue 90 LEU Chi-restraints excluded: chain u residue 17 TYR Chi-restraints excluded: chain u residue 131 MET Chi-restraints excluded: chain u residue 164 MET Chi-restraints excluded: chain v residue 51 ASP Chi-restraints excluded: chain v residue 60 ILE Chi-restraints excluded: chain v residue 75 TYR Chi-restraints excluded: chain v residue 104 THR Chi-restraints excluded: chain v residue 132 LEU Chi-restraints excluded: chain v residue 144 LEU Chi-restraints excluded: chain v residue 145 MET Chi-restraints excluded: chain v residue 146 LYS Chi-restraints excluded: chain w residue 69 ILE Chi-restraints excluded: chain w residue 95 VAL Chi-restraints excluded: chain w residue 109 ARG Chi-restraints excluded: chain x residue 5 VAL Chi-restraints excluded: chain x residue 7 CYS Chi-restraints excluded: chain x residue 14 VAL Chi-restraints excluded: chain x residue 42 ARG Chi-restraints excluded: chain x residue 53 VAL Chi-restraints excluded: chain y residue 25 THR Chi-restraints excluded: chain y residue 45 ILE Chi-restraints excluded: chain z residue 26 ASN Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1374 random chunks: chunk 446 optimal weight: 50.0000 chunk 1196 optimal weight: 0.9990 chunk 262 optimal weight: 0.0980 chunk 779 optimal weight: 40.0000 chunk 327 optimal weight: 4.9990 chunk 1329 optimal weight: 0.9980 chunk 1103 optimal weight: 9.9990 chunk 615 optimal weight: 50.0000 chunk 110 optimal weight: 50.0000 chunk 439 optimal weight: 40.0000 chunk 697 optimal weight: 0.9980 overall best weight: 1.6184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 0 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 384 HIS ** 2 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 225 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 97 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 373 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 621 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 590 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 698 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 157 HIS A 702 ASN A 745 ASN B 183 GLN B 426 ASN ** B 652 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1053 GLN ** E 710 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 254 GLN G 48 HIS ** I 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 126 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 254 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 631 ASN ** k 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 387 ASN ** o 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 722 ASN o 791 GLN ** p 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 471 ASN ** p 500 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 717 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 725 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 797 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 817 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 913 GLN ** p1094 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 135 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 64 HIS w 22 ASN ** w 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.0879 moved from start: 0.5222 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.171 115658 Z= 0.247 Angle : 0.686 20.040 157042 Z= 0.352 Chirality : 0.044 0.571 17584 Planarity : 0.005 0.096 19783 Dihedral : 11.758 177.443 16673 Min Nonbonded Distance : 1.896 Molprobity Statistics. All-atom Clashscore : 15.16 Ramachandran Plot: Outliers : 0.20 % Allowed : 6.70 % Favored : 93.10 % Rotamer: Outliers : 3.40 % Allowed : 16.30 % Favored : 80.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % 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: -1.18 (0.07), residues: 13709 helix: 0.48 (0.07), residues: 5706 sheet: -0.87 (0.13), residues: 1596 loop : -1.96 (0.07), residues: 6407 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.046 0.001 TRP e 612 HIS 0.022 0.001 HIS o 84 PHE 0.032 0.002 PHE o 837 TYR 0.034 0.002 TYR p 949 ARG 0.017 0.000 ARG o1218 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27418 Ramachandran restraints generated. 13709 Oldfield, 0 Emsley, 13709 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27418 Ramachandran restraints generated. 13709 Oldfield, 0 Emsley, 13709 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1078 residues out of total 12333 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 407 poor density : 671 time to evaluate : 9.333 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "MET 3 157 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 57 MET cc_start: -0.2650 (mtp) cc_final: -0.6359 (ttt) REVERT: 2 252 MET cc_start: 0.0036 (ttm) cc_final: -0.1007 (tpp) REVERT: 3 51 MET cc_start: -0.1225 (mtp) cc_final: -0.1689 (mtt) REVERT: 3 119 MET cc_start: -0.3817 (mmt) cc_final: -0.4426 (mmt) REVERT: 3 178 MET cc_start: -0.2206 (ttm) cc_final: -0.6076 (ptt) REVERT: 4 59 MET cc_start: 0.4368 (mmt) cc_final: 0.3895 (mmt) REVERT: 4 163 MET cc_start: -0.5261 (mtt) cc_final: -0.5700 (mtt) REVERT: 5 16 MET cc_start: 0.0773 (ttt) cc_final: 0.0102 (ttp) REVERT: 6 276 MET cc_start: -0.2584 (OUTLIER) cc_final: -0.2976 (ttt) REVERT: 6 327 MET cc_start: -0.2472 (ttt) cc_final: -0.2971 (tpp) REVERT: 6 415 HIS cc_start: -0.1070 (OUTLIER) cc_final: -0.1400 (m90) REVERT: 6 463 LYS cc_start: -0.0262 (OUTLIER) cc_final: -0.1461 (mtmm) REVERT: 6 514 MET cc_start: 0.1107 (tpt) cc_final: 0.0387 (tpt) REVERT: 6 528 LYS cc_start: -0.3321 (OUTLIER) cc_final: -0.4222 (tptt) REVERT: 6 534 TYR cc_start: 0.0326 (OUTLIER) cc_final: -0.0222 (t80) REVERT: 6 670 MET cc_start: 0.0222 (tpt) cc_final: -0.0575 (mmp) REVERT: 6 696 MET cc_start: -0.0889 (ttp) cc_final: -0.2353 (ttt) REVERT: 7 20 GLU cc_start: -0.0445 (OUTLIER) cc_final: -0.1163 (tm-30) REVERT: 7 57 MET cc_start: -0.0496 (mtp) cc_final: -0.1680 (mmt) REVERT: 7 220 LEU cc_start: -0.4335 (OUTLIER) cc_final: -0.4831 (mt) REVERT: 7 487 ARG cc_start: -0.3340 (OUTLIER) cc_final: -0.7080 (ptm-80) REVERT: 8 189 MET cc_start: -0.3752 (ttt) cc_final: -0.3954 (tpt) REVERT: 9 105 MET cc_start: -0.3219 (tpp) cc_final: -0.4153 (mmt) REVERT: 9 234 GLU cc_start: -0.2001 (OUTLIER) cc_final: -0.3145 (pt0) REVERT: 9 237 MET cc_start: 0.5224 (OUTLIER) cc_final: 0.4666 (ppp) REVERT: A 491 MET cc_start: -0.1317 (ttt) cc_final: -0.2397 (tpt) REVERT: A 500 LEU cc_start: -0.3035 (OUTLIER) cc_final: -0.3693 (tp) REVERT: A 511 LEU cc_start: -0.1034 (OUTLIER) cc_final: -0.1523 (mp) REVERT: A 661 GLU cc_start: -0.4263 (OUTLIER) cc_final: -0.5575 (pt0) REVERT: A 717 CYS cc_start: -0.0500 (OUTLIER) cc_final: -0.1763 (m) REVERT: A 757 MET cc_start: 0.0103 (mmt) cc_final: -0.0409 (mmp) REVERT: A 827 MET cc_start: -0.0974 (tpp) cc_final: -0.1391 (tpt) REVERT: A 851 ASP cc_start: -0.3491 (OUTLIER) cc_final: -0.4885 (m-30) REVERT: B 170 MET cc_start: -0.1152 (ptp) cc_final: -0.1966 (ttp) REVERT: B 212 MET cc_start: -0.3145 (mtp) cc_final: -0.6148 (ptm) REVERT: B 362 MET cc_start: -0.1296 (mtt) cc_final: -0.2597 (mtt) REVERT: B 457 MET cc_start: -0.0899 (mmt) cc_final: -0.2507 (tpt) REVERT: B 469 MET cc_start: 0.1957 (tpp) cc_final: 0.1522 (tmm) REVERT: B 496 MET cc_start: -0.3612 (mtm) cc_final: -0.4803 (ttp) REVERT: B 614 MET cc_start: -0.3038 (mtt) cc_final: -0.3276 (mtt) REVERT: B 625 LEU cc_start: -0.2849 (OUTLIER) cc_final: -0.3095 (mp) REVERT: B 634 MET cc_start: -0.3268 (mtm) cc_final: -0.3992 (mtt) REVERT: B 709 MET cc_start: -0.3893 (ptm) cc_final: -0.6320 (mmt) REVERT: B 755 VAL cc_start: 0.6358 (OUTLIER) cc_final: 0.6069 (p) REVERT: D 888 LYS cc_start: -0.4325 (OUTLIER) cc_final: -0.5871 (tttt) REVERT: E 761 LEU cc_start: -0.3771 (OUTLIER) cc_final: -0.4738 (tp) REVERT: F 19 MET cc_start: -0.4197 (tpt) cc_final: -0.4973 (tpt) REVERT: F 290 MET cc_start: -0.3484 (mtm) cc_final: -0.4619 (ttp) REVERT: F 340 ILE cc_start: 0.4809 (OUTLIER) cc_final: 0.2874 (mp) REVERT: G 74 MET cc_start: 0.4798 (OUTLIER) cc_final: 0.4073 (mmp) REVERT: G 147 ARG cc_start: 0.0208 (OUTLIER) cc_final: -0.4025 (tmt170) REVERT: G 161 ASP cc_start: -0.0047 (OUTLIER) cc_final: -0.2740 (p0) REVERT: H 64 MET cc_start: -0.3758 (mtt) cc_final: -0.5918 (mmt) REVERT: H 116 ARG cc_start: -0.1307 (OUTLIER) cc_final: -0.5144 (mmp80) REVERT: H 117 MET cc_start: -0.2101 (mtt) cc_final: -0.2948 (mpp) REVERT: H 132 LYS cc_start: -0.2256 (OUTLIER) cc_final: -0.4125 (tttt) REVERT: H 194 MET cc_start: -0.4873 (ttt) cc_final: -0.5457 (ttt) REVERT: I 26 MET cc_start: -0.3683 (mmt) cc_final: -0.4602 (mtt) REVERT: J 121 MET cc_start: 0.0206 (mtt) cc_final: -0.0409 (ptt) REVERT: J 176 MET cc_start: 0.0216 (mtt) cc_final: -0.1304 (ptt) REVERT: P 283 TYR cc_start: 0.0743 (t80) cc_final: -0.0743 (t80) REVERT: Q 315 ASN cc_start: 0.5356 (m-40) cc_final: 0.5010 (t0) REVERT: R 17 ASN cc_start: -0.0653 (OUTLIER) cc_final: -0.1095 (t0) REVERT: R 107 MET cc_start: 0.2615 (OUTLIER) cc_final: -0.0084 (pmm) REVERT: R 111 ASP cc_start: -0.0259 (OUTLIER) cc_final: -0.0727 (m-30) REVERT: R 115 MET cc_start: -0.0901 (mmp) cc_final: -0.1327 (mmp) REVERT: R 137 ARG cc_start: -0.1155 (OUTLIER) cc_final: -0.2582 (tpp-160) REVERT: S 29 MET cc_start: -0.0118 (ttt) cc_final: -0.0402 (ttt) REVERT: T 124 TYR cc_start: 0.0986 (t80) cc_final: 0.0454 (t80) REVERT: T 125 MET cc_start: 0.0848 (OUTLIER) cc_final: -0.1660 (mmm) REVERT: T 160 GLN cc_start: 0.0217 (OUTLIER) cc_final: -0.1759 (pt0) REVERT: T 192 GLU cc_start: 0.0115 (OUTLIER) cc_final: -0.0498 (mm-30) REVERT: U 48 MET cc_start: -0.1038 (ttt) cc_final: -0.1244 (ttt) REVERT: U 168 MET cc_start: -0.2247 (ptp) cc_final: -0.5006 (tpp) REVERT: V 194 ARG cc_start: -0.1513 (OUTLIER) cc_final: -0.1802 (tpt170) REVERT: c 73 MET cc_start: -0.3318 (mmm) cc_final: -0.5594 (ttm) REVERT: e 247 MET cc_start: -0.2323 (mtp) cc_final: -0.2661 (mtt) REVERT: e 442 MET cc_start: -0.0911 (ppp) cc_final: -0.1208 (ppp) REVERT: e 528 MET cc_start: -0.0919 (mmt) cc_final: -0.2652 (mmt) REVERT: e 703 MET cc_start: -0.0406 (ttp) cc_final: -0.1970 (mtm) REVERT: f 19 MET cc_start: -0.2923 (mmt) cc_final: -0.3532 (mtp) REVERT: f 290 MET cc_start: -0.1551 (mtt) cc_final: -0.1963 (mmt) REVERT: i 12 MET cc_start: 0.1167 (tpp) cc_final: 0.0118 (tmm) REVERT: i 18 MET cc_start: -0.3905 (tpt) cc_final: -0.4820 (tmm) REVERT: i 26 MET cc_start: 0.0125 (mmp) cc_final: -0.2905 (tpt) REVERT: i 39 MET cc_start: -0.1122 (mmp) cc_final: -0.1523 (tpt) REVERT: j 176 MET cc_start: -0.1580 (ptt) cc_final: -0.1843 (ptt) REVERT: m 40 MET cc_start: -0.1962 (mtp) cc_final: -0.2232 (mtt) REVERT: o 65 ILE cc_start: -0.6972 (OUTLIER) cc_final: -0.7640 (tt) REVERT: o 361 PHE cc_start: -0.0955 (m-80) cc_final: -0.2176 (m-80) REVERT: o 509 LEU cc_start: 0.1113 (OUTLIER) cc_final: 0.0800 (mm) REVERT: o 524 MET cc_start: 0.3773 (OUTLIER) cc_final: 0.3562 (mtp) REVERT: o 552 ASP cc_start: 0.0471 (OUTLIER) cc_final: -0.2233 (p0) REVERT: o 735 GLN cc_start: 0.6017 (mp10) cc_final: 0.5809 (mp10) REVERT: o 841 MET cc_start: 0.0681 (mmm) cc_final: 0.0449 (mmm) REVERT: o 896 LEU cc_start: 0.0626 (OUTLIER) cc_final: 0.0229 (mt) REVERT: o 991 GLN cc_start: 0.2743 (OUTLIER) cc_final: 0.1394 (mt0) REVERT: o 1123 ARG cc_start: 0.6271 (OUTLIER) cc_final: 0.5131 (tmm160) REVERT: o 1126 GLU cc_start: 0.5189 (mt-10) cc_final: 0.4710 (mm-30) REVERT: o 1459 MET cc_start: -0.1268 (tpt) cc_final: -0.1557 (tpt) REVERT: o 1484 MET cc_start: 0.1331 (OUTLIER) cc_final: 0.1017 (mtm) REVERT: p 116 ARG cc_start: 0.3800 (mtp180) cc_final: 0.3159 (mtp180) REVERT: p 117 ASN cc_start: 0.4632 (OUTLIER) cc_final: 0.3972 (t0) REVERT: p 125 TYR cc_start: -0.0211 (m-80) cc_final: -0.1691 (m-80) REVERT: p 176 GLU cc_start: -0.1539 (OUTLIER) cc_final: -0.3197 (mm-30) REVERT: p 200 MET cc_start: -0.0155 (tpt) cc_final: -0.1292 (pmm) REVERT: p 391 LYS cc_start: 0.1280 (mmtt) cc_final: 0.0310 (mtmt) REVERT: p 407 MET cc_start: -0.1333 (ptt) cc_final: -0.3763 (ttm) REVERT: p 508 MET cc_start: 0.0158 (mtt) cc_final: -0.0933 (ptp) REVERT: p 596 ILE cc_start: -0.0699 (OUTLIER) cc_final: -0.1057 (mm) REVERT: p 605 ARG cc_start: 0.7449 (OUTLIER) cc_final: 0.6449 (ttp80) REVERT: p 613 ARG cc_start: 0.5170 (mmt180) cc_final: 0.4498 (mtt180) REVERT: p 930 GLN cc_start: 0.4284 (OUTLIER) cc_final: 0.3889 (pp30) REVERT: p 938 ARG cc_start: 0.0924 (OUTLIER) cc_final: -0.1238 (tpp80) REVERT: p 964 ASP cc_start: 0.2408 (OUTLIER) cc_final: 0.1902 (t0) REVERT: p 1035 ARG cc_start: 0.3458 (ttt-90) cc_final: 0.0834 (mmm160) REVERT: p 1158 LEU cc_start: 0.4097 (tt) cc_final: 0.3405 (mt) REVERT: p 1172 MET cc_start: 0.6891 (tpp) cc_final: 0.6678 (tpp) REVERT: q 207 GLU cc_start: 0.8322 (tm-30) cc_final: 0.7829 (tm-30) REVERT: q 242 GLU cc_start: 0.5501 (OUTLIER) cc_final: 0.4494 (pm20) REVERT: s 121 MET cc_start: -0.5159 (ptp) cc_final: -0.6649 (mtt) REVERT: t 75 MET cc_start: 0.2902 (OUTLIER) cc_final: 0.2291 (ttp) REVERT: u 117 MET cc_start: -0.1435 (mtm) cc_final: -0.4678 (ttp) REVERT: v 144 LEU cc_start: 0.0723 (OUTLIER) cc_final: 0.0356 (mp) REVERT: w 82 GLU cc_start: 0.3800 (OUTLIER) cc_final: 0.2666 (mt-10) REVERT: x 47 ARG cc_start: 0.0204 (OUTLIER) cc_final: -0.3135 (ttp80) REVERT: y 12 LEU cc_start: -0.2713 (OUTLIER) cc_final: -0.3565 (mm) outliers start: 407 outliers final: 252 residues processed: 1000 average time/residue: 0.9498 time to fit residues: 1649.7975 Evaluate side-chains 949 residues out of total 12333 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 306 poor density : 643 time to evaluate : 9.071 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 272 LEU Chi-restraints excluded: chain 1 residue 372 ILE Chi-restraints excluded: chain 1 residue 418 LEU Chi-restraints excluded: chain 2 residue 136 ASP Chi-restraints excluded: chain 2 residue 185 LEU Chi-restraints excluded: chain 2 residue 322 TYR Chi-restraints excluded: chain 4 residue 23 LEU Chi-restraints excluded: chain 4 residue 158 VAL Chi-restraints excluded: chain 4 residue 346 VAL Chi-restraints excluded: chain 4 residue 347 THR Chi-restraints excluded: chain 4 residue 407 VAL Chi-restraints excluded: chain 4 residue 450 ASP Chi-restraints excluded: chain 6 residue 276 MET Chi-restraints excluded: chain 6 residue 297 PHE Chi-restraints excluded: chain 6 residue 379 LYS Chi-restraints excluded: chain 6 residue 415 HIS Chi-restraints excluded: chain 6 residue 420 SER Chi-restraints excluded: chain 6 residue 463 LYS Chi-restraints excluded: chain 6 residue 494 MET Chi-restraints excluded: chain 6 residue 528 LYS Chi-restraints excluded: chain 6 residue 534 TYR Chi-restraints excluded: chain 6 residue 597 LYS Chi-restraints excluded: chain 7 residue 11 TYR Chi-restraints excluded: chain 7 residue 20 GLU Chi-restraints excluded: chain 7 residue 31 THR Chi-restraints excluded: chain 7 residue 49 THR Chi-restraints excluded: chain 7 residue 63 TYR Chi-restraints excluded: chain 7 residue 98 GLU Chi-restraints excluded: chain 7 residue 220 LEU Chi-restraints excluded: chain 7 residue 347 GLN Chi-restraints excluded: chain 7 residue 427 THR Chi-restraints excluded: chain 7 residue 428 ILE Chi-restraints excluded: chain 7 residue 461 LEU Chi-restraints excluded: chain 7 residue 487 ARG Chi-restraints excluded: chain 7 residue 545 MET Chi-restraints excluded: chain 7 residue 597 LEU Chi-restraints excluded: chain 7 residue 709 THR Chi-restraints excluded: chain 7 residue 714 VAL Chi-restraints excluded: chain 8 residue 173 VAL Chi-restraints excluded: chain 8 residue 199 VAL Chi-restraints excluded: chain 8 residue 231 THR Chi-restraints excluded: chain 9 residue 41 LEU Chi-restraints excluded: chain 9 residue 70 VAL Chi-restraints excluded: chain 9 residue 159 ILE Chi-restraints excluded: chain 9 residue 234 GLU Chi-restraints excluded: chain 9 residue 237 MET Chi-restraints excluded: chain 9 residue 243 THR Chi-restraints excluded: chain A residue 347 ARG Chi-restraints excluded: chain A residue 500 LEU Chi-restraints excluded: chain A residue 511 LEU Chi-restraints excluded: chain A residue 661 GLU Chi-restraints excluded: chain A residue 692 MET Chi-restraints excluded: chain A residue 717 CYS Chi-restraints excluded: chain A residue 723 VAL Chi-restraints excluded: chain A residue 809 VAL Chi-restraints excluded: chain A residue 848 LEU Chi-restraints excluded: chain A residue 851 ASP Chi-restraints excluded: chain A residue 1052 ARG Chi-restraints excluded: chain A residue 1194 TYR Chi-restraints excluded: chain B residue 226 THR Chi-restraints excluded: chain B residue 603 LYS Chi-restraints excluded: chain B residue 607 MET Chi-restraints excluded: chain B residue 625 LEU Chi-restraints excluded: chain B residue 640 VAL Chi-restraints excluded: chain B residue 755 VAL Chi-restraints excluded: chain D residue 888 LYS Chi-restraints excluded: chain D residue 898 VAL Chi-restraints excluded: chain E residue 359 LEU Chi-restraints excluded: chain E residue 432 LEU Chi-restraints excluded: chain E residue 433 LYS Chi-restraints excluded: chain E residue 513 LEU Chi-restraints excluded: chain E residue 574 THR Chi-restraints excluded: chain E residue 682 ARG Chi-restraints excluded: chain E residue 703 MET Chi-restraints excluded: chain E residue 725 ILE Chi-restraints excluded: chain E residue 731 MET Chi-restraints excluded: chain E residue 761 LEU Chi-restraints excluded: chain E residue 786 THR Chi-restraints excluded: chain F residue 12 THR Chi-restraints excluded: chain F residue 92 ILE Chi-restraints excluded: chain F residue 340 ILE Chi-restraints excluded: chain F residue 417 ARG Chi-restraints excluded: chain G residue 74 MET Chi-restraints excluded: chain G residue 147 ARG Chi-restraints excluded: chain G residue 161 ASP Chi-restraints excluded: chain G residue 183 ILE Chi-restraints excluded: chain H residue 116 ARG Chi-restraints excluded: chain H residue 118 VAL Chi-restraints excluded: chain H residue 132 LYS Chi-restraints excluded: chain H residue 135 THR Chi-restraints excluded: chain H residue 142 HIS Chi-restraints excluded: chain H residue 169 VAL Chi-restraints excluded: chain I residue 35 VAL Chi-restraints excluded: chain I residue 39 MET Chi-restraints excluded: chain P residue 169 VAL Chi-restraints excluded: chain P residue 262 CYS Chi-restraints excluded: chain R residue 17 ASN Chi-restraints excluded: chain R residue 27 TYR Chi-restraints excluded: chain R residue 31 ASP Chi-restraints excluded: chain R residue 41 VAL Chi-restraints excluded: chain R residue 107 MET Chi-restraints excluded: chain R residue 111 ASP Chi-restraints excluded: chain R residue 135 VAL Chi-restraints excluded: chain R residue 137 ARG Chi-restraints excluded: chain R residue 157 ASP Chi-restraints excluded: chain R residue 213 ASP Chi-restraints excluded: chain R residue 249 SER Chi-restraints excluded: chain R residue 252 SER Chi-restraints excluded: chain T residue 125 MET Chi-restraints excluded: chain T residue 151 THR Chi-restraints excluded: chain T residue 160 GLN Chi-restraints excluded: chain T residue 192 GLU Chi-restraints excluded: chain T residue 212 TYR Chi-restraints excluded: chain U residue 110 MET Chi-restraints excluded: chain U residue 145 PHE Chi-restraints excluded: chain V residue 97 LEU Chi-restraints excluded: chain V residue 116 LYS Chi-restraints excluded: chain V residue 149 LYS Chi-restraints excluded: chain V residue 166 ILE Chi-restraints excluded: chain V residue 194 ARG Chi-restraints excluded: chain V residue 223 VAL Chi-restraints excluded: chain e residue 451 VAL Chi-restraints excluded: chain e residue 476 VAL Chi-restraints excluded: chain e residue 536 LEU Chi-restraints excluded: chain e residue 574 THR Chi-restraints excluded: chain e residue 778 THR Chi-restraints excluded: chain e residue 786 THR Chi-restraints excluded: chain f residue 253 TYR Chi-restraints excluded: chain o residue 17 THR Chi-restraints excluded: chain o residue 65 ILE Chi-restraints excluded: chain o residue 143 HIS Chi-restraints excluded: chain o residue 144 VAL Chi-restraints excluded: chain o residue 147 LEU Chi-restraints excluded: chain o residue 187 TYR Chi-restraints excluded: chain o residue 222 HIS Chi-restraints excluded: chain o residue 238 MET Chi-restraints excluded: chain o residue 242 TYR Chi-restraints excluded: chain o residue 366 VAL Chi-restraints excluded: chain o residue 368 THR Chi-restraints excluded: chain o residue 375 ILE Chi-restraints excluded: chain o residue 406 VAL Chi-restraints excluded: chain o residue 420 ILE Chi-restraints excluded: chain o residue 456 VAL Chi-restraints excluded: chain o residue 463 THR Chi-restraints excluded: chain o residue 482 PHE Chi-restraints excluded: chain o residue 483 ARG Chi-restraints excluded: chain o residue 484 LEU Chi-restraints excluded: chain o residue 490 THR Chi-restraints excluded: chain o residue 501 MET Chi-restraints excluded: chain o residue 509 LEU Chi-restraints excluded: chain o residue 512 ARG Chi-restraints excluded: chain o residue 524 MET Chi-restraints excluded: chain o residue 538 VAL Chi-restraints excluded: chain o residue 552 ASP Chi-restraints excluded: chain o residue 579 ILE Chi-restraints excluded: chain o residue 585 LEU Chi-restraints excluded: chain o residue 618 TYR Chi-restraints excluded: chain o residue 626 THR Chi-restraints excluded: chain o residue 647 THR Chi-restraints excluded: chain o residue 652 LEU Chi-restraints excluded: chain o residue 664 ILE Chi-restraints excluded: chain o residue 674 THR Chi-restraints excluded: chain o residue 679 TRP Chi-restraints excluded: chain o residue 691 ASP Chi-restraints excluded: chain o residue 714 ILE Chi-restraints excluded: chain o residue 732 THR Chi-restraints excluded: chain o residue 740 GLN Chi-restraints excluded: chain o residue 793 VAL Chi-restraints excluded: chain o residue 818 GLU Chi-restraints excluded: chain o residue 826 SER Chi-restraints excluded: chain o residue 836 PHE Chi-restraints excluded: chain o residue 865 ILE Chi-restraints excluded: chain o residue 883 ILE Chi-restraints excluded: chain o residue 887 VAL Chi-restraints excluded: chain o residue 896 LEU Chi-restraints excluded: chain o residue 908 THR Chi-restraints excluded: chain o residue 991 GLN Chi-restraints excluded: chain o residue 1016 LEU Chi-restraints excluded: chain o residue 1017 SER Chi-restraints excluded: chain o residue 1024 ASN Chi-restraints excluded: chain o residue 1044 HIS Chi-restraints excluded: chain o residue 1121 VAL Chi-restraints excluded: chain o residue 1123 ARG Chi-restraints excluded: chain o residue 1136 THR Chi-restraints excluded: chain o residue 1139 LEU Chi-restraints excluded: chain o residue 1158 LEU Chi-restraints excluded: chain o residue 1177 TYR Chi-restraints excluded: chain o residue 1336 LEU Chi-restraints excluded: chain o residue 1388 PHE Chi-restraints excluded: chain o residue 1474 LEU Chi-restraints excluded: chain o residue 1475 LEU Chi-restraints excluded: chain o residue 1484 MET Chi-restraints excluded: chain p residue 24 GLU Chi-restraints excluded: chain p residue 27 TRP Chi-restraints excluded: chain p residue 39 LEU Chi-restraints excluded: chain p residue 42 GLN Chi-restraints excluded: chain p residue 117 ASN Chi-restraints excluded: chain p residue 131 THR Chi-restraints excluded: chain p residue 162 LEU Chi-restraints excluded: chain p residue 168 ASP Chi-restraints excluded: chain p residue 170 ASP Chi-restraints excluded: chain p residue 176 GLU Chi-restraints excluded: chain p residue 180 ASP Chi-restraints excluded: chain p residue 186 ILE Chi-restraints excluded: chain p residue 193 VAL Chi-restraints excluded: chain p residue 272 VAL Chi-restraints excluded: chain p residue 301 VAL Chi-restraints excluded: chain p residue 311 ILE Chi-restraints excluded: chain p residue 330 VAL Chi-restraints excluded: chain p residue 351 VAL Chi-restraints excluded: chain p residue 354 SER Chi-restraints excluded: chain p residue 428 ASP Chi-restraints excluded: chain p residue 431 LEU Chi-restraints excluded: chain p residue 455 ASP Chi-restraints excluded: chain p residue 466 VAL Chi-restraints excluded: chain p residue 474 THR Chi-restraints excluded: chain p residue 531 TYR Chi-restraints excluded: chain p residue 567 ILE Chi-restraints excluded: chain p residue 593 GLN Chi-restraints excluded: chain p residue 596 ILE Chi-restraints excluded: chain p residue 597 ILE Chi-restraints excluded: chain p residue 600 GLU Chi-restraints excluded: chain p residue 605 ARG Chi-restraints excluded: chain p residue 655 ASP Chi-restraints excluded: chain p residue 665 ILE Chi-restraints excluded: chain p residue 673 VAL Chi-restraints excluded: chain p residue 677 MET Chi-restraints excluded: chain p residue 687 VAL Chi-restraints excluded: chain p residue 744 MET Chi-restraints excluded: chain p residue 760 THR Chi-restraints excluded: chain p residue 782 ILE Chi-restraints excluded: chain p residue 785 TYR Chi-restraints excluded: chain p residue 794 VAL Chi-restraints excluded: chain p residue 795 ILE Chi-restraints excluded: chain p residue 864 ASP Chi-restraints excluded: chain p residue 865 VAL Chi-restraints excluded: chain p residue 910 THR Chi-restraints excluded: chain p residue 930 GLN Chi-restraints excluded: chain p residue 935 PHE Chi-restraints excluded: chain p residue 938 ARG Chi-restraints excluded: chain p residue 952 GLU Chi-restraints excluded: chain p residue 954 MET Chi-restraints excluded: chain p residue 964 ASP Chi-restraints excluded: chain p residue 977 THR Chi-restraints excluded: chain p residue 1015 LEU Chi-restraints excluded: chain p residue 1022 LEU Chi-restraints excluded: chain p residue 1033 THR Chi-restraints excluded: chain p residue 1040 GLN Chi-restraints excluded: chain p residue 1051 LEU Chi-restraints excluded: chain p residue 1095 ILE Chi-restraints excluded: chain p residue 1116 VAL Chi-restraints excluded: chain q residue 27 ASP Chi-restraints excluded: chain q residue 76 ASP Chi-restraints excluded: chain q residue 146 ASP Chi-restraints excluded: chain q residue 176 TRP Chi-restraints excluded: chain q residue 184 PHE Chi-restraints excluded: chain q residue 185 GLU Chi-restraints excluded: chain q residue 189 ASP Chi-restraints excluded: chain q residue 221 ASP Chi-restraints excluded: chain q residue 242 GLU Chi-restraints excluded: chain r residue 60 VAL Chi-restraints excluded: chain s residue 26 TYR Chi-restraints excluded: chain s residue 37 LEU Chi-restraints excluded: chain s residue 127 LEU Chi-restraints excluded: chain s residue 132 GLN Chi-restraints excluded: chain s residue 177 ASP Chi-restraints excluded: chain t residue 53 THR Chi-restraints excluded: chain t residue 58 THR Chi-restraints excluded: chain t residue 59 LYS Chi-restraints excluded: chain t residue 75 MET Chi-restraints excluded: chain t residue 79 VAL Chi-restraints excluded: chain t residue 81 VAL Chi-restraints excluded: chain t residue 90 LEU Chi-restraints excluded: chain t residue 120 VAL Chi-restraints excluded: chain u residue 28 GLN Chi-restraints excluded: chain u residue 34 VAL Chi-restraints excluded: chain u residue 131 MET Chi-restraints excluded: chain v residue 28 LEU Chi-restraints excluded: chain v residue 40 ILE Chi-restraints excluded: chain v residue 51 ASP Chi-restraints excluded: chain v residue 75 TYR Chi-restraints excluded: chain v residue 104 THR Chi-restraints excluded: chain v residue 132 LEU Chi-restraints excluded: chain v residue 143 LEU Chi-restraints excluded: chain v residue 144 LEU Chi-restraints excluded: chain v residue 145 MET Chi-restraints excluded: chain v residue 146 LYS Chi-restraints excluded: chain w residue 62 VAL Chi-restraints excluded: chain w residue 69 ILE Chi-restraints excluded: chain w residue 82 GLU Chi-restraints excluded: chain w residue 95 VAL Chi-restraints excluded: chain w residue 109 ARG Chi-restraints excluded: chain x residue 5 VAL Chi-restraints excluded: chain x residue 7 CYS Chi-restraints excluded: chain x residue 14 VAL Chi-restraints excluded: chain x residue 42 ARG Chi-restraints excluded: chain x residue 47 ARG Chi-restraints excluded: chain x residue 53 VAL Chi-restraints excluded: chain x residue 62 TYR Chi-restraints excluded: chain y residue 12 LEU Chi-restraints excluded: chain y residue 25 THR Chi-restraints excluded: chain y residue 45 ILE Chi-restraints excluded: chain y residue 72 ILE Chi-restraints excluded: chain y residue 93 ASP Chi-restraints excluded: chain y residue 97 GLU Chi-restraints excluded: chain z residue 26 ASN Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1374 random chunks: chunk 1281 optimal weight: 10.0000 chunk 149 optimal weight: 9.9990 chunk 757 optimal weight: 4.9990 chunk 970 optimal weight: 20.0000 chunk 752 optimal weight: 0.6980 chunk 1119 optimal weight: 1.9990 chunk 742 optimal weight: 8.9990 chunk 1324 optimal weight: 1.9990 chunk 828 optimal weight: 30.0000 chunk 807 optimal weight: 0.5980 chunk 611 optimal weight: 20.0000 overall best weight: 2.0586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 0 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 309 HIS ** 2 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 376 HIS 3 18 ASN 3 65 GLN ** 3 225 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 97 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 373 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 621 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 668 GLN 7 114 ASN ** 7 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 590 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 698 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 729 HIS A 569 ASN B 183 GLN B 652 GLN ** E 710 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 254 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 38 GLN H 201 GLN ** I 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 126 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 173 HIS ** R 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 160 GLN ** T 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 95 HIS e 254 ASN e 368 ASN o 188 GLN ** o 757 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 350 HIS p 570 ASN ** p 717 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 725 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 797 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 817 GLN p 986 GLN ** p1094 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 135 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.0963 moved from start: 0.5803 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.152 115658 Z= 0.291 Angle : 0.744 24.110 157042 Z= 0.381 Chirality : 0.046 0.617 17584 Planarity : 0.006 0.115 19783 Dihedral : 11.759 178.113 16660 Min Nonbonded Distance : 1.866 Molprobity Statistics. All-atom Clashscore : 16.54 Ramachandran Plot: Outliers : 0.22 % Allowed : 6.59 % Favored : 93.19 % Rotamer: Outliers : 3.57 % Allowed : 16.75 % Favored : 79.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.09 % 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: -1.12 (0.07), residues: 13709 helix: 0.56 (0.07), residues: 5674 sheet: -0.81 (0.13), residues: 1590 loop : -1.96 (0.07), residues: 6445 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.062 0.002 TRP p 548 HIS 0.015 0.001 HIS o 685 PHE 0.043 0.002 PHE p 148 TYR 0.071 0.002 TYR p 752 ARG 0.018 0.001 ARG p 807 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27418 Ramachandran restraints generated. 13709 Oldfield, 0 Emsley, 13709 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27418 Ramachandran restraints generated. 13709 Oldfield, 0 Emsley, 13709 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1082 residues out of total 12333 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 427 poor density : 655 time to evaluate : 9.337 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "MET 3 157 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 226 GLN cc_start: 0.2626 (OUTLIER) cc_final: 0.1212 (pm20) REVERT: 2 57 MET cc_start: -0.2819 (mtp) cc_final: -0.6530 (ttt) REVERT: 2 153 MET cc_start: -0.1328 (mmm) cc_final: -0.1570 (mmt) REVERT: 2 252 MET cc_start: -0.0005 (ttm) cc_final: -0.0776 (tpp) REVERT: 3 119 MET cc_start: -0.3702 (mmt) cc_final: -0.4300 (mmt) REVERT: 3 147 MET cc_start: 0.0044 (ptm) cc_final: -0.0264 (mpp) REVERT: 3 178 MET cc_start: -0.2237 (ttm) cc_final: -0.6037 (ptt) REVERT: 4 59 MET cc_start: 0.4192 (mmt) cc_final: 0.3939 (mmt) REVERT: 4 376 MET cc_start: -0.3398 (mmt) cc_final: -0.4457 (mtt) REVERT: 5 16 MET cc_start: 0.0923 (ttt) cc_final: 0.0255 (ttp) REVERT: 6 327 MET cc_start: -0.2639 (ttt) cc_final: -0.3690 (tpp) REVERT: 6 412 MET cc_start: -0.2253 (ttp) cc_final: -0.2812 (ppp) REVERT: 6 514 MET cc_start: 0.1228 (tpt) cc_final: 0.0204 (tpt) REVERT: 6 528 LYS cc_start: -0.3308 (OUTLIER) cc_final: -0.4008 (tptt) REVERT: 6 534 TYR cc_start: 0.0923 (OUTLIER) cc_final: 0.0135 (t80) REVERT: 6 670 MET cc_start: 0.0204 (tpt) cc_final: -0.0827 (mmp) REVERT: 6 696 MET cc_start: -0.0819 (ttp) cc_final: -0.2404 (ttt) REVERT: 7 20 GLU cc_start: -0.0241 (OUTLIER) cc_final: -0.0797 (tm-30) REVERT: 7 42 MET cc_start: 0.0365 (tpt) cc_final: 0.0153 (mmm) REVERT: 7 57 MET cc_start: -0.0627 (mtp) cc_final: -0.1847 (mmt) REVERT: 7 220 LEU cc_start: -0.4415 (OUTLIER) cc_final: -0.4775 (mt) REVERT: 7 487 ARG cc_start: -0.3274 (OUTLIER) cc_final: -0.7110 (ptm-80) REVERT: 8 189 MET cc_start: -0.3586 (ttt) cc_final: -0.3828 (tpt) REVERT: 9 105 MET cc_start: -0.3240 (tpp) cc_final: -0.4175 (mmt) REVERT: 9 234 GLU cc_start: -0.1864 (OUTLIER) cc_final: -0.3061 (pt0) REVERT: 9 237 MET cc_start: 0.5197 (OUTLIER) cc_final: 0.4546 (ppp) REVERT: A 500 LEU cc_start: -0.3113 (OUTLIER) cc_final: -0.3718 (tp) REVERT: A 511 LEU cc_start: -0.1154 (OUTLIER) cc_final: -0.1667 (mp) REVERT: A 665 MET cc_start: -0.4423 (mtt) cc_final: -0.5305 (ptp) REVERT: A 757 MET cc_start: 0.0132 (OUTLIER) cc_final: -0.0387 (mmp) REVERT: A 827 MET cc_start: -0.0825 (tpp) cc_final: -0.1500 (tpt) REVERT: A 851 ASP cc_start: -0.3273 (OUTLIER) cc_final: -0.4322 (m-30) REVERT: B 170 MET cc_start: -0.1678 (ptp) cc_final: -0.2778 (tmm) REVERT: B 212 MET cc_start: -0.3253 (mtp) cc_final: -0.5659 (ptm) REVERT: B 362 MET cc_start: -0.1562 (mtt) cc_final: -0.2769 (mtt) REVERT: B 382 MET cc_start: 0.2689 (mpp) cc_final: 0.2426 (mpp) REVERT: B 457 MET cc_start: -0.0884 (mmt) cc_final: -0.1314 (tpt) REVERT: B 492 MET cc_start: -0.0206 (ppp) cc_final: -0.0595 (ppp) REVERT: B 496 MET cc_start: -0.3558 (mtm) cc_final: -0.4962 (ttp) REVERT: B 614 MET cc_start: -0.2954 (mtt) cc_final: -0.3212 (mtt) REVERT: B 634 MET cc_start: -0.3262 (mtm) cc_final: -0.3917 (mtt) REVERT: B 755 VAL cc_start: 0.6488 (OUTLIER) cc_final: 0.6283 (p) REVERT: B 757 MET cc_start: -0.4438 (OUTLIER) cc_final: -0.4717 (tpt) REVERT: F 19 MET cc_start: -0.4152 (tpt) cc_final: -0.5043 (tpt) REVERT: F 290 MET cc_start: -0.3450 (mtm) cc_final: -0.4591 (ttp) REVERT: F 340 ILE cc_start: 0.4780 (OUTLIER) cc_final: 0.2857 (mp) REVERT: G 74 MET cc_start: 0.4601 (OUTLIER) cc_final: 0.3881 (mmp) REVERT: G 147 ARG cc_start: 0.0228 (OUTLIER) cc_final: -0.4027 (tmt170) REVERT: H 64 MET cc_start: -0.3513 (mtt) cc_final: -0.3995 (mtt) REVERT: H 116 ARG cc_start: -0.1012 (OUTLIER) cc_final: -0.4869 (mmp-170) REVERT: H 117 MET cc_start: -0.2054 (mtt) cc_final: -0.2864 (mpp) REVERT: H 132 LYS cc_start: -0.2035 (OUTLIER) cc_final: -0.3952 (tttt) REVERT: H 194 MET cc_start: -0.4889 (ttt) cc_final: -0.5707 (ttt) REVERT: I 26 MET cc_start: -0.3832 (mmt) cc_final: -0.4789 (mtt) REVERT: J 121 MET cc_start: 0.0461 (mtt) cc_final: -0.0312 (ptt) REVERT: J 176 MET cc_start: 0.0433 (mtt) cc_final: -0.0262 (mtt) REVERT: J 197 MET cc_start: -0.2534 (tpt) cc_final: -0.2778 (tpt) REVERT: P 283 TYR cc_start: 0.0835 (t80) cc_final: -0.0655 (t80) REVERT: Q 315 ASN cc_start: 0.5455 (m-40) cc_final: 0.5145 (t0) REVERT: R 17 ASN cc_start: -0.0589 (OUTLIER) cc_final: -0.0934 (t0) REVERT: R 107 MET cc_start: 0.2238 (OUTLIER) cc_final: 0.2009 (tmm) REVERT: R 115 MET cc_start: -0.0248 (mmp) cc_final: -0.0842 (mmp) REVERT: R 137 ARG cc_start: -0.0573 (OUTLIER) cc_final: -0.2548 (tpp-160) REVERT: R 204 THR cc_start: 0.3969 (t) cc_final: 0.2799 (m) REVERT: S 29 MET cc_start: 0.0152 (ttt) cc_final: -0.0158 (ttt) REVERT: T 125 MET cc_start: 0.1232 (OUTLIER) cc_final: -0.1974 (mmm) REVERT: T 192 GLU cc_start: 0.0082 (OUTLIER) cc_final: -0.0255 (mm-30) REVERT: V 97 LEU cc_start: -0.1506 (OUTLIER) cc_final: -0.1862 (pp) REVERT: V 214 GLU cc_start: -0.1886 (OUTLIER) cc_final: -0.2442 (tm-30) REVERT: V 228 MET cc_start: 0.0903 (ppp) cc_final: 0.0538 (tpt) REVERT: c 73 MET cc_start: -0.3397 (mmm) cc_final: -0.5608 (ttt) REVERT: e 247 MET cc_start: -0.2332 (mtp) cc_final: -0.2653 (mtt) REVERT: e 442 MET cc_start: -0.0937 (ppp) cc_final: -0.1368 (ppp) REVERT: e 528 MET cc_start: -0.1082 (mmt) cc_final: -0.3106 (mmt) REVERT: e 703 MET cc_start: -0.0300 (ttp) cc_final: -0.1924 (mtm) REVERT: f 290 MET cc_start: -0.1698 (mtt) cc_final: -0.2081 (mmt) REVERT: i 12 MET cc_start: 0.1911 (tpp) cc_final: 0.0768 (tmm) REVERT: i 18 MET cc_start: -0.4021 (tpt) cc_final: -0.4853 (tmm) REVERT: i 26 MET cc_start: 0.0086 (mmp) cc_final: -0.2814 (tpt) REVERT: i 39 MET cc_start: -0.1266 (mmp) cc_final: -0.2702 (mmt) REVERT: j 176 MET cc_start: -0.1463 (ptt) cc_final: -0.1818 (ptt) REVERT: m 40 MET cc_start: -0.1989 (mtp) cc_final: -0.2279 (mtt) REVERT: m 73 MET cc_start: 0.3016 (OUTLIER) cc_final: 0.2412 (pmm) REVERT: o 34 MET cc_start: -0.4621 (OUTLIER) cc_final: -0.4917 (mmt) REVERT: o 65 ILE cc_start: -0.7003 (OUTLIER) cc_final: -0.7664 (tt) REVERT: o 190 ARG cc_start: 0.5684 (mmp-170) cc_final: 0.5106 (mmp-170) REVERT: o 361 PHE cc_start: -0.0712 (m-80) cc_final: -0.2107 (m-80) REVERT: o 367 ILE cc_start: 0.1496 (OUTLIER) cc_final: 0.1014 (tt) REVERT: o 403 GLN cc_start: -0.3269 (OUTLIER) cc_final: -0.3550 (mt0) REVERT: o 470 MET cc_start: 0.4913 (mtm) cc_final: 0.4631 (mpp) REVERT: o 524 MET cc_start: 0.3671 (OUTLIER) cc_final: 0.3406 (mtt) REVERT: o 548 PHE cc_start: 0.1795 (OUTLIER) cc_final: 0.0986 (m-80) REVERT: o 552 ASP cc_start: 0.0760 (OUTLIER) cc_final: -0.1851 (p0) REVERT: o 735 GLN cc_start: 0.6049 (mp10) cc_final: 0.5845 (mp10) REVERT: o 769 MET cc_start: 0.2835 (ttp) cc_final: 0.2563 (ttp) REVERT: o 841 MET cc_start: 0.1138 (mmm) cc_final: 0.0892 (mmm) REVERT: o 901 VAL cc_start: 0.1346 (m) cc_final: 0.1126 (m) REVERT: o 991 GLN cc_start: 0.2862 (OUTLIER) cc_final: 0.1842 (mt0) REVERT: o 1085 GLU cc_start: 0.0587 (OUTLIER) cc_final: -0.1404 (mt-10) REVERT: o 1123 ARG cc_start: 0.6204 (OUTLIER) cc_final: 0.5611 (tmm160) REVERT: o 1126 GLU cc_start: 0.5385 (mt-10) cc_final: 0.4910 (mm-30) REVERT: o 1218 ARG cc_start: 0.6688 (mmp-170) cc_final: 0.6393 (mmp-170) REVERT: o 1432 PHE cc_start: 0.6906 (t80) cc_final: 0.6688 (t80) REVERT: o 1459 MET cc_start: -0.1242 (tpt) cc_final: -0.1594 (tpt) REVERT: p 83 ARG cc_start: -0.2715 (OUTLIER) cc_final: -0.2935 (ptm160) REVERT: p 117 ASN cc_start: 0.4566 (OUTLIER) cc_final: 0.4313 (t0) REVERT: p 200 MET cc_start: 0.0281 (tpt) cc_final: -0.1259 (pmm) REVERT: p 391 LYS cc_start: 0.1865 (mmtt) cc_final: 0.0881 (mtmt) REVERT: p 605 ARG cc_start: 0.7286 (OUTLIER) cc_final: 0.6609 (ttp80) REVERT: p 613 ARG cc_start: 0.4863 (mmt180) cc_final: 0.4526 (mmt180) REVERT: p 653 TRP cc_start: 0.3922 (t-100) cc_final: 0.2735 (t-100) REVERT: p 807 ARG cc_start: 0.1253 (OUTLIER) cc_final: -0.0925 (ttm-80) REVERT: p 930 GLN cc_start: 0.4319 (OUTLIER) cc_final: 0.3884 (pp30) REVERT: p 1026 GLU cc_start: 0.4831 (mt-10) cc_final: 0.4238 (mt-10) REVERT: p 1158 LEU cc_start: 0.4411 (tt) cc_final: 0.3625 (mt) REVERT: q 173 HIS cc_start: 0.2155 (t70) cc_final: 0.1582 (t70) REVERT: q 242 GLU cc_start: 0.5899 (OUTLIER) cc_final: 0.5023 (pm20) REVERT: q 243 THR cc_start: 0.0901 (OUTLIER) cc_final: 0.0339 (p) REVERT: s 18 MET cc_start: -0.1833 (mmp) cc_final: -0.2067 (mmt) REVERT: s 94 MET cc_start: -0.3631 (mmp) cc_final: -0.4902 (mtp) REVERT: s 121 MET cc_start: -0.5113 (ptp) cc_final: -0.6748 (mtt) REVERT: s 138 ASN cc_start: 0.3794 (t0) cc_final: 0.3515 (m-40) REVERT: t 75 MET cc_start: 0.2984 (mtp) cc_final: 0.2170 (ttp) REVERT: t 91 LEU cc_start: 0.0452 (OUTLIER) cc_final: 0.0168 (mp) REVERT: u 117 MET cc_start: -0.1283 (mtm) cc_final: -0.4699 (ttp) REVERT: u 164 MET cc_start: 0.2233 (OUTLIER) cc_final: 0.1516 (ppp) REVERT: v 144 LEU cc_start: 0.0960 (OUTLIER) cc_final: 0.0630 (mt) REVERT: w 47 GLU cc_start: 0.6268 (mm-30) cc_final: 0.5761 (mm-30) REVERT: w 82 GLU cc_start: 0.3900 (OUTLIER) cc_final: 0.2494 (mt-10) REVERT: w 93 GLU cc_start: 0.3302 (OUTLIER) cc_final: 0.2076 (mm-30) REVERT: y 12 LEU cc_start: -0.2535 (OUTLIER) cc_final: -0.3402 (tp) outliers start: 427 outliers final: 289 residues processed: 994 average time/residue: 0.9557 time to fit residues: 1662.8132 Evaluate side-chains 967 residues out of total 12333 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 339 poor density : 628 time to evaluate : 9.119 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 251 LEU Chi-restraints excluded: chain 0 residue 272 LEU Chi-restraints excluded: chain 1 residue 226 GLN Chi-restraints excluded: chain 1 residue 372 ILE Chi-restraints excluded: chain 1 residue 418 LEU Chi-restraints excluded: chain 2 residue 185 LEU Chi-restraints excluded: chain 2 residue 322 TYR Chi-restraints excluded: chain 4 residue 23 LEU Chi-restraints excluded: chain 4 residue 158 VAL Chi-restraints excluded: chain 4 residue 346 VAL Chi-restraints excluded: chain 4 residue 347 THR Chi-restraints excluded: chain 4 residue 407 VAL Chi-restraints excluded: chain 5 residue 45 VAL Chi-restraints excluded: chain 6 residue 297 PHE Chi-restraints excluded: chain 6 residue 379 LYS Chi-restraints excluded: chain 6 residue 528 LYS Chi-restraints excluded: chain 6 residue 534 TYR Chi-restraints excluded: chain 6 residue 597 LYS Chi-restraints excluded: chain 7 residue 11 TYR Chi-restraints excluded: chain 7 residue 20 GLU Chi-restraints excluded: chain 7 residue 31 THR Chi-restraints excluded: chain 7 residue 49 THR Chi-restraints excluded: chain 7 residue 98 GLU Chi-restraints excluded: chain 7 residue 114 ASN Chi-restraints excluded: chain 7 residue 214 ASP Chi-restraints excluded: chain 7 residue 220 LEU Chi-restraints excluded: chain 7 residue 347 GLN Chi-restraints excluded: chain 7 residue 427 THR Chi-restraints excluded: chain 7 residue 428 ILE Chi-restraints excluded: chain 7 residue 461 LEU Chi-restraints excluded: chain 7 residue 487 ARG Chi-restraints excluded: chain 7 residue 545 MET Chi-restraints excluded: chain 7 residue 597 LEU Chi-restraints excluded: chain 7 residue 709 THR Chi-restraints excluded: chain 7 residue 714 VAL Chi-restraints excluded: chain 8 residue 34 THR Chi-restraints excluded: chain 8 residue 173 VAL Chi-restraints excluded: chain 8 residue 199 VAL Chi-restraints excluded: chain 8 residue 231 THR Chi-restraints excluded: chain 9 residue 41 LEU Chi-restraints excluded: chain 9 residue 70 VAL Chi-restraints excluded: chain 9 residue 159 ILE Chi-restraints excluded: chain 9 residue 234 GLU Chi-restraints excluded: chain 9 residue 237 MET Chi-restraints excluded: chain 9 residue 243 THR Chi-restraints excluded: chain A residue 347 ARG Chi-restraints excluded: chain A residue 468 PHE Chi-restraints excluded: chain A residue 500 LEU Chi-restraints excluded: chain A residue 511 LEU Chi-restraints excluded: chain A residue 723 VAL Chi-restraints excluded: chain A residue 739 LEU Chi-restraints excluded: chain A residue 757 MET Chi-restraints excluded: chain A residue 809 VAL Chi-restraints excluded: chain A residue 848 LEU Chi-restraints excluded: chain A residue 851 ASP Chi-restraints excluded: chain A residue 1052 ARG Chi-restraints excluded: chain B residue 226 THR Chi-restraints excluded: chain B residue 603 LYS Chi-restraints excluded: chain B residue 607 MET Chi-restraints excluded: chain B residue 625 LEU Chi-restraints excluded: chain B residue 640 VAL Chi-restraints excluded: chain B residue 742 MET Chi-restraints excluded: chain B residue 755 VAL Chi-restraints excluded: chain B residue 757 MET Chi-restraints excluded: chain D residue 898 VAL Chi-restraints excluded: chain E residue 359 LEU Chi-restraints excluded: chain E residue 433 LYS Chi-restraints excluded: chain E residue 513 LEU Chi-restraints excluded: chain E residue 574 THR Chi-restraints excluded: chain E residue 696 TRP Chi-restraints excluded: chain E residue 703 MET Chi-restraints excluded: chain E residue 725 ILE Chi-restraints excluded: chain E residue 731 MET Chi-restraints excluded: chain E residue 786 THR Chi-restraints excluded: chain F residue 12 THR Chi-restraints excluded: chain F residue 92 ILE Chi-restraints excluded: chain F residue 340 ILE Chi-restraints excluded: chain F residue 417 ARG Chi-restraints excluded: chain G residue 74 MET Chi-restraints excluded: chain G residue 147 ARG Chi-restraints excluded: chain G residue 183 ILE Chi-restraints excluded: chain H residue 116 ARG Chi-restraints excluded: chain H residue 118 VAL Chi-restraints excluded: chain H residue 132 LYS Chi-restraints excluded: chain H residue 135 THR Chi-restraints excluded: chain H residue 142 HIS Chi-restraints excluded: chain H residue 169 VAL Chi-restraints excluded: chain I residue 35 VAL Chi-restraints excluded: chain I residue 39 MET Chi-restraints excluded: chain J residue 211 VAL Chi-restraints excluded: chain P residue 169 VAL Chi-restraints excluded: chain P residue 262 CYS Chi-restraints excluded: chain Q residue 355 ASP Chi-restraints excluded: chain R residue 17 ASN Chi-restraints excluded: chain R residue 31 ASP Chi-restraints excluded: chain R residue 41 VAL Chi-restraints excluded: chain R residue 107 MET Chi-restraints excluded: chain R residue 128 ILE Chi-restraints excluded: chain R residue 135 VAL Chi-restraints excluded: chain R residue 137 ARG Chi-restraints excluded: chain R residue 140 ASN Chi-restraints excluded: chain R residue 157 ASP Chi-restraints excluded: chain R residue 176 THR Chi-restraints excluded: chain R residue 213 ASP Chi-restraints excluded: chain R residue 249 SER Chi-restraints excluded: chain R residue 252 SER Chi-restraints excluded: chain R residue 260 MET Chi-restraints excluded: chain T residue 125 MET Chi-restraints excluded: chain T residue 149 VAL Chi-restraints excluded: chain T residue 151 THR Chi-restraints excluded: chain T residue 160 GLN Chi-restraints excluded: chain T residue 192 GLU Chi-restraints excluded: chain T residue 212 TYR Chi-restraints excluded: chain T residue 232 THR Chi-restraints excluded: chain U residue 110 MET Chi-restraints excluded: chain U residue 145 PHE Chi-restraints excluded: chain V residue 97 LEU Chi-restraints excluded: chain V residue 104 ASP Chi-restraints excluded: chain V residue 149 LYS Chi-restraints excluded: chain V residue 166 ILE Chi-restraints excluded: chain V residue 214 GLU Chi-restraints excluded: chain V residue 223 VAL Chi-restraints excluded: chain e residue 425 ASN Chi-restraints excluded: chain e residue 451 VAL Chi-restraints excluded: chain e residue 476 VAL Chi-restraints excluded: chain e residue 536 LEU Chi-restraints excluded: chain e residue 574 THR Chi-restraints excluded: chain e residue 606 ASP Chi-restraints excluded: chain e residue 778 THR Chi-restraints excluded: chain e residue 786 THR Chi-restraints excluded: chain f residue 253 TYR Chi-restraints excluded: chain l residue 83 MET Chi-restraints excluded: chain m residue 31 LEU Chi-restraints excluded: chain m residue 73 MET Chi-restraints excluded: chain o residue 34 MET Chi-restraints excluded: chain o residue 38 GLU Chi-restraints excluded: chain o residue 65 ILE Chi-restraints excluded: chain o residue 143 HIS Chi-restraints excluded: chain o residue 144 VAL Chi-restraints excluded: chain o residue 147 LEU Chi-restraints excluded: chain o residue 187 TYR Chi-restraints excluded: chain o residue 222 HIS Chi-restraints excluded: chain o residue 238 MET Chi-restraints excluded: chain o residue 242 TYR Chi-restraints excluded: chain o residue 265 VAL Chi-restraints excluded: chain o residue 359 VAL Chi-restraints excluded: chain o residue 367 ILE Chi-restraints excluded: chain o residue 368 THR Chi-restraints excluded: chain o residue 375 ILE Chi-restraints excluded: chain o residue 403 GLN Chi-restraints excluded: chain o residue 406 VAL Chi-restraints excluded: chain o residue 456 VAL Chi-restraints excluded: chain o residue 463 THR Chi-restraints excluded: chain o residue 469 MET Chi-restraints excluded: chain o residue 482 PHE Chi-restraints excluded: chain o residue 483 ARG Chi-restraints excluded: chain o residue 484 LEU Chi-restraints excluded: chain o residue 501 MET Chi-restraints excluded: chain o residue 512 ARG Chi-restraints excluded: chain o residue 514 GLU Chi-restraints excluded: chain o residue 524 MET Chi-restraints excluded: chain o residue 548 PHE Chi-restraints excluded: chain o residue 549 THR Chi-restraints excluded: chain o residue 552 ASP Chi-restraints excluded: chain o residue 579 ILE Chi-restraints excluded: chain o residue 585 LEU Chi-restraints excluded: chain o residue 618 TYR Chi-restraints excluded: chain o residue 647 THR Chi-restraints excluded: chain o residue 652 LEU Chi-restraints excluded: chain o residue 664 ILE Chi-restraints excluded: chain o residue 687 ILE Chi-restraints excluded: chain o residue 689 ILE Chi-restraints excluded: chain o residue 691 ASP Chi-restraints excluded: chain o residue 732 THR Chi-restraints excluded: chain o residue 740 GLN Chi-restraints excluded: chain o residue 771 VAL Chi-restraints excluded: chain o residue 793 VAL Chi-restraints excluded: chain o residue 805 ARG Chi-restraints excluded: chain o residue 806 THR Chi-restraints excluded: chain o residue 818 GLU Chi-restraints excluded: chain o residue 826 SER Chi-restraints excluded: chain o residue 836 PHE Chi-restraints excluded: chain o residue 859 TYR Chi-restraints excluded: chain o residue 865 ILE Chi-restraints excluded: chain o residue 883 ILE Chi-restraints excluded: chain o residue 887 VAL Chi-restraints excluded: chain o residue 908 THR Chi-restraints excluded: chain o residue 991 GLN Chi-restraints excluded: chain o residue 1016 LEU Chi-restraints excluded: chain o residue 1017 SER Chi-restraints excluded: chain o residue 1021 VAL Chi-restraints excluded: chain o residue 1024 ASN Chi-restraints excluded: chain o residue 1044 HIS Chi-restraints excluded: chain o residue 1085 GLU Chi-restraints excluded: chain o residue 1121 VAL Chi-restraints excluded: chain o residue 1123 ARG Chi-restraints excluded: chain o residue 1136 THR Chi-restraints excluded: chain o residue 1139 LEU Chi-restraints excluded: chain o residue 1141 VAL Chi-restraints excluded: chain o residue 1158 LEU Chi-restraints excluded: chain o residue 1175 ILE Chi-restraints excluded: chain o residue 1177 TYR Chi-restraints excluded: chain o residue 1220 HIS Chi-restraints excluded: chain o residue 1226 LEU Chi-restraints excluded: chain o residue 1256 VAL Chi-restraints excluded: chain o residue 1336 LEU Chi-restraints excluded: chain o residue 1388 PHE Chi-restraints excluded: chain o residue 1454 VAL Chi-restraints excluded: chain o residue 1474 LEU Chi-restraints excluded: chain o residue 1475 LEU Chi-restraints excluded: chain p residue 24 GLU Chi-restraints excluded: chain p residue 27 TRP Chi-restraints excluded: chain p residue 39 LEU Chi-restraints excluded: chain p residue 42 GLN Chi-restraints excluded: chain p residue 83 ARG Chi-restraints excluded: chain p residue 117 ASN Chi-restraints excluded: chain p residue 120 TYR Chi-restraints excluded: chain p residue 129 THR Chi-restraints excluded: chain p residue 131 THR Chi-restraints excluded: chain p residue 133 ILE Chi-restraints excluded: chain p residue 162 LEU Chi-restraints excluded: chain p residue 168 ASP Chi-restraints excluded: chain p residue 170 ASP Chi-restraints excluded: chain p residue 180 ASP Chi-restraints excluded: chain p residue 186 ILE Chi-restraints excluded: chain p residue 193 VAL Chi-restraints excluded: chain p residue 272 VAL Chi-restraints excluded: chain p residue 330 VAL Chi-restraints excluded: chain p residue 350 HIS Chi-restraints excluded: chain p residue 351 VAL Chi-restraints excluded: chain p residue 455 ASP Chi-restraints excluded: chain p residue 466 VAL Chi-restraints excluded: chain p residue 503 ASN Chi-restraints excluded: chain p residue 531 TYR Chi-restraints excluded: chain p residue 567 ILE Chi-restraints excluded: chain p residue 570 ASN Chi-restraints excluded: chain p residue 593 GLN Chi-restraints excluded: chain p residue 596 ILE Chi-restraints excluded: chain p residue 597 ILE Chi-restraints excluded: chain p residue 599 SER Chi-restraints excluded: chain p residue 600 GLU Chi-restraints excluded: chain p residue 605 ARG Chi-restraints excluded: chain p residue 655 ASP Chi-restraints excluded: chain p residue 665 ILE Chi-restraints excluded: chain p residue 673 VAL Chi-restraints excluded: chain p residue 677 MET Chi-restraints excluded: chain p residue 687 VAL Chi-restraints excluded: chain p residue 717 ASN Chi-restraints excluded: chain p residue 738 THR Chi-restraints excluded: chain p residue 744 MET Chi-restraints excluded: chain p residue 760 THR Chi-restraints excluded: chain p residue 782 ILE Chi-restraints excluded: chain p residue 785 TYR Chi-restraints excluded: chain p residue 794 VAL Chi-restraints excluded: chain p residue 795 ILE Chi-restraints excluded: chain p residue 807 ARG Chi-restraints excluded: chain p residue 864 ASP Chi-restraints excluded: chain p residue 865 VAL Chi-restraints excluded: chain p residue 910 THR Chi-restraints excluded: chain p residue 925 SER Chi-restraints excluded: chain p residue 930 GLN Chi-restraints excluded: chain p residue 935 PHE Chi-restraints excluded: chain p residue 944 THR Chi-restraints excluded: chain p residue 952 GLU Chi-restraints excluded: chain p residue 961 ILE Chi-restraints excluded: chain p residue 1006 VAL Chi-restraints excluded: chain p residue 1022 LEU Chi-restraints excluded: chain p residue 1033 THR Chi-restraints excluded: chain p residue 1040 GLN Chi-restraints excluded: chain p residue 1051 LEU Chi-restraints excluded: chain p residue 1116 VAL Chi-restraints excluded: chain q residue 23 ILE Chi-restraints excluded: chain q residue 38 PHE Chi-restraints excluded: chain q residue 47 ILE Chi-restraints excluded: chain q residue 71 ILE Chi-restraints excluded: chain q residue 171 LYS Chi-restraints excluded: chain q residue 176 TRP Chi-restraints excluded: chain q residue 182 VAL Chi-restraints excluded: chain q residue 221 ASP Chi-restraints excluded: chain q residue 239 LEU Chi-restraints excluded: chain q residue 242 GLU Chi-restraints excluded: chain q residue 243 THR Chi-restraints excluded: chain r residue 60 VAL Chi-restraints excluded: chain s residue 12 LYS Chi-restraints excluded: chain s residue 26 TYR Chi-restraints excluded: chain s residue 37 LEU Chi-restraints excluded: chain s residue 126 ILE Chi-restraints excluded: chain s residue 132 GLN Chi-restraints excluded: chain s residue 173 ILE Chi-restraints excluded: chain s residue 195 ARG Chi-restraints excluded: chain t residue 53 THR Chi-restraints excluded: chain t residue 58 THR Chi-restraints excluded: chain t residue 59 LYS Chi-restraints excluded: chain t residue 79 VAL Chi-restraints excluded: chain t residue 81 VAL Chi-restraints excluded: chain t residue 90 LEU Chi-restraints excluded: chain t residue 91 LEU Chi-restraints excluded: chain t residue 120 VAL Chi-restraints excluded: chain u residue 24 ASN Chi-restraints excluded: chain u residue 28 GLN Chi-restraints excluded: chain u residue 34 VAL Chi-restraints excluded: chain u residue 131 MET Chi-restraints excluded: chain u residue 155 ASN Chi-restraints excluded: chain u residue 164 MET Chi-restraints excluded: chain v residue 28 LEU Chi-restraints excluded: chain v residue 38 ASP Chi-restraints excluded: chain v residue 40 ILE Chi-restraints excluded: chain v residue 43 VAL Chi-restraints excluded: chain v residue 45 ILE Chi-restraints excluded: chain v residue 51 ASP Chi-restraints excluded: chain v residue 60 ILE Chi-restraints excluded: chain v residue 75 TYR Chi-restraints excluded: chain v residue 132 LEU Chi-restraints excluded: chain v residue 143 LEU Chi-restraints excluded: chain v residue 144 LEU Chi-restraints excluded: chain v residue 145 MET Chi-restraints excluded: chain v residue 146 LYS Chi-restraints excluded: chain w residue 62 VAL Chi-restraints excluded: chain w residue 69 ILE Chi-restraints excluded: chain w residue 82 GLU Chi-restraints excluded: chain w residue 93 GLU Chi-restraints excluded: chain w residue 95 VAL Chi-restraints excluded: chain w residue 109 ARG Chi-restraints excluded: chain x residue 5 VAL Chi-restraints excluded: chain x residue 7 CYS Chi-restraints excluded: chain x residue 14 VAL Chi-restraints excluded: chain x residue 42 ARG Chi-restraints excluded: chain x residue 53 VAL Chi-restraints excluded: chain x residue 62 TYR Chi-restraints excluded: chain y residue 12 LEU Chi-restraints excluded: chain y residue 25 THR Chi-restraints excluded: chain y residue 45 ILE Chi-restraints excluded: chain y residue 48 SER Chi-restraints excluded: chain y residue 65 HIS Chi-restraints excluded: chain y residue 72 ILE Chi-restraints excluded: chain y residue 93 ASP Chi-restraints excluded: chain y residue 96 SER Chi-restraints excluded: chain y residue 97 GLU Chi-restraints excluded: chain z residue 26 ASN Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1374 random chunks: chunk 819 optimal weight: 30.0000 chunk 528 optimal weight: 20.0000 chunk 790 optimal weight: 0.8980 chunk 398 optimal weight: 8.9990 chunk 260 optimal weight: 40.0000 chunk 256 optimal weight: 6.9990 chunk 841 optimal weight: 10.0000 chunk 902 optimal weight: 30.0000 chunk 654 optimal weight: 50.0000 chunk 123 optimal weight: 0.0980 chunk 1040 optimal weight: 0.0000 overall best weight: 3.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 0 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 225 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 97 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 373 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 6 97 GLN 6 415 HIS 6 683 GLN ** 7 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 118 HIS ** 7 590 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 698 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 279 ASN A 970 ASN B 908 GLN E 294 ASN E 327 ASN ** E 710 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 254 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 126 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 156 ASN ** T 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 158 HIS ** d 904 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 908 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 343 HIS ** l 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 562 ASN ** o 757 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 765 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 913 ASN o1077 ASN o1082 HIS o1310 HIS ** p 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 370 HIS p 537 GLN p 570 ASN ** p 582 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 650 ASN ** p 717 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 725 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 797 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 906 GLN ** p 968 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 986 GLN ** p1013 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p1049 GLN ** p1094 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 173 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 135 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.1116 moved from start: 0.6514 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.365 115658 Z= 0.437 Angle : 0.914 29.579 157042 Z= 0.471 Chirality : 0.052 0.801 17584 Planarity : 0.007 0.163 19783 Dihedral : 12.041 178.133 16643 Min Nonbonded Distance : 1.834 Molprobity Statistics. All-atom Clashscore : 20.77 Ramachandran Plot: Outliers : 0.32 % Allowed : 7.98 % Favored : 91.70 % Rotamer: Outliers : 3.70 % Allowed : 17.12 % Favored : 79.18 % Cbeta Deviations : 0.02 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.15 % Twisted General : 0.30 % 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: -1.22 (0.07), residues: 13709 helix: 0.51 (0.07), residues: 5671 sheet: -0.85 (0.13), residues: 1531 loop : -2.05 (0.07), residues: 6507 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.046 0.002 TRP o 570 HIS 0.026 0.001 HIS d 904 PHE 0.116 0.002 PHE x 8 TYR 0.098 0.002 TYR p 120 ARG 0.019 0.001 ARG q 36 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27418 Ramachandran restraints generated. 13709 Oldfield, 0 Emsley, 13709 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27418 Ramachandran restraints generated. 13709 Oldfield, 0 Emsley, 13709 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1116 residues out of total 12333 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 442 poor density : 674 time to evaluate : 9.339 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "MET 3 157 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 205 MET cc_start: 0.6360 (ppp) cc_final: 0.5364 (pmm) REVERT: 2 252 MET cc_start: -0.0030 (ttm) cc_final: -0.0850 (tpp) REVERT: 3 51 MET cc_start: -0.0885 (mtt) cc_final: -0.2241 (mtt) REVERT: 3 119 MET cc_start: -0.3707 (mmt) cc_final: -0.4300 (mmt) REVERT: 3 147 MET cc_start: 0.0476 (ptm) cc_final: -0.0080 (ptt) REVERT: 3 178 MET cc_start: -0.2143 (ttm) cc_final: -0.5933 (ptt) REVERT: 3 220 MET cc_start: -0.2118 (tpt) cc_final: -0.2470 (tpt) REVERT: 4 59 MET cc_start: 0.3961 (mmt) cc_final: 0.3714 (mmt) REVERT: 4 163 MET cc_start: -0.4988 (mtt) cc_final: -0.5396 (mtt) REVERT: 4 376 MET cc_start: -0.3534 (mmt) cc_final: -0.4569 (mtt) REVERT: 5 16 MET cc_start: 0.0944 (ttt) cc_final: 0.0252 (ttp) REVERT: 6 327 MET cc_start: -0.2528 (ttt) cc_final: -0.3530 (tpp) REVERT: 6 427 MET cc_start: -0.0606 (ptt) cc_final: -0.0936 (ptt) REVERT: 6 450 MET cc_start: -0.1040 (mmt) cc_final: -0.1677 (mmt) REVERT: 6 514 MET cc_start: 0.1412 (tpt) cc_final: 0.0423 (tpt) REVERT: 6 528 LYS cc_start: -0.3314 (OUTLIER) cc_final: -0.4046 (tptt) REVERT: 6 534 TYR cc_start: 0.0939 (OUTLIER) cc_final: 0.0075 (t80) REVERT: 6 597 LYS cc_start: 0.0712 (OUTLIER) cc_final: -0.0163 (mmtt) REVERT: 6 670 MET cc_start: 0.0202 (tpt) cc_final: -0.0483 (mmp) REVERT: 6 696 MET cc_start: -0.0753 (ttp) cc_final: -0.2238 (ttt) REVERT: 7 20 GLU cc_start: -0.0348 (OUTLIER) cc_final: -0.1231 (tm-30) REVERT: 7 57 MET cc_start: -0.0401 (mtp) cc_final: -0.1755 (mmt) REVERT: 7 487 ARG cc_start: -0.3397 (OUTLIER) cc_final: -0.7282 (ptm-80) REVERT: 8 189 MET cc_start: -0.3588 (ttt) cc_final: -0.3913 (tpt) REVERT: 9 105 MET cc_start: -0.3290 (tpp) cc_final: -0.4244 (mmt) REVERT: 9 234 GLU cc_start: -0.1826 (OUTLIER) cc_final: -0.3057 (pt0) REVERT: 9 237 MET cc_start: 0.5254 (OUTLIER) cc_final: 0.4411 (ppp) REVERT: 9 255 MET cc_start: 0.2066 (OUTLIER) cc_final: 0.1393 (ptm) REVERT: A 491 MET cc_start: -0.1148 (ttt) cc_final: -0.2366 (tpt) REVERT: A 500 LEU cc_start: -0.3304 (OUTLIER) cc_final: -0.3828 (tp) REVERT: A 511 LEU cc_start: -0.1244 (OUTLIER) cc_final: -0.1772 (mp) REVERT: A 665 MET cc_start: -0.4166 (mtt) cc_final: -0.4803 (ptp) REVERT: A 757 MET cc_start: 0.0206 (OUTLIER) cc_final: -0.0323 (mmp) REVERT: A 827 MET cc_start: -0.0671 (tpp) cc_final: -0.1394 (tpt) REVERT: A 851 ASP cc_start: -0.3190 (OUTLIER) cc_final: -0.4227 (m-30) REVERT: B 170 MET cc_start: -0.1660 (ptp) cc_final: -0.2759 (tmm) REVERT: B 212 MET cc_start: -0.3486 (mtp) cc_final: -0.5659 (ptm) REVERT: B 362 MET cc_start: -0.1606 (mtt) cc_final: -0.2875 (mtt) REVERT: B 457 MET cc_start: -0.0877 (mmt) cc_final: -0.2459 (tpt) REVERT: B 496 MET cc_start: -0.3388 (mtm) cc_final: -0.4555 (ttp) REVERT: B 614 MET cc_start: -0.2747 (mtt) cc_final: -0.2999 (mtt) REVERT: B 625 LEU cc_start: -0.2975 (OUTLIER) cc_final: -0.3299 (mp) REVERT: B 634 MET cc_start: -0.3218 (mtm) cc_final: -0.3922 (mtt) REVERT: B 709 MET cc_start: -0.3813 (ptm) cc_final: -0.6426 (mmt) REVERT: B 757 MET cc_start: -0.3791 (OUTLIER) cc_final: -0.4273 (mmt) REVERT: F 19 MET cc_start: -0.3965 (tpt) cc_final: -0.4814 (tpt) REVERT: F 290 MET cc_start: -0.3682 (mtm) cc_final: -0.4585 (ttp) REVERT: F 340 ILE cc_start: 0.5069 (OUTLIER) cc_final: 0.3287 (mp) REVERT: G 74 MET cc_start: 0.4516 (OUTLIER) cc_final: 0.3819 (mmp) REVERT: G 147 ARG cc_start: 0.0256 (OUTLIER) cc_final: -0.4016 (tmt170) REVERT: H 64 MET cc_start: -0.3574 (mtt) cc_final: -0.4088 (mtt) REVERT: H 116 ARG cc_start: -0.1285 (OUTLIER) cc_final: -0.5060 (mmp-170) REVERT: H 117 MET cc_start: -0.1998 (mtt) cc_final: -0.2949 (mpp) REVERT: H 132 LYS cc_start: -0.1958 (OUTLIER) cc_final: -0.4059 (tttt) REVERT: H 194 MET cc_start: -0.4956 (ttt) cc_final: -0.5621 (ttt) REVERT: I 26 MET cc_start: -0.3824 (mmt) cc_final: -0.4861 (mtt) REVERT: J 121 MET cc_start: 0.0470 (mtt) cc_final: -0.0360 (ptt) REVERT: J 176 MET cc_start: 0.0529 (mtt) cc_final: -0.1060 (ptt) REVERT: P 283 TYR cc_start: 0.1051 (t80) cc_final: -0.0589 (t80) REVERT: Q 315 ASN cc_start: 0.5159 (m-40) cc_final: 0.4809 (t0) REVERT: R 27 TYR cc_start: 0.2701 (p90) cc_final: 0.0890 (p90) REVERT: R 107 MET cc_start: 0.2316 (OUTLIER) cc_final: 0.0237 (pmm) REVERT: R 115 MET cc_start: -0.0363 (mmp) cc_final: -0.1671 (mmp) REVERT: R 137 ARG cc_start: -0.0273 (OUTLIER) cc_final: -0.2524 (tpp-160) REVERT: R 260 MET cc_start: 0.1891 (ttp) cc_final: 0.1317 (ptt) REVERT: S 29 MET cc_start: 0.0012 (ttt) cc_final: -0.0267 (ttt) REVERT: T 149 VAL cc_start: 0.1407 (OUTLIER) cc_final: -0.0042 (p) REVERT: T 158 ASN cc_start: 0.0164 (OUTLIER) cc_final: -0.3179 (m110) REVERT: T 160 GLN cc_start: 0.0176 (OUTLIER) cc_final: -0.0070 (pt0) REVERT: T 192 GLU cc_start: 0.0190 (OUTLIER) cc_final: -0.0148 (mm-30) REVERT: U 48 MET cc_start: -0.0812 (ttt) cc_final: -0.1812 (tmm) REVERT: V 214 GLU cc_start: -0.2151 (OUTLIER) cc_final: -0.2672 (tm-30) REVERT: V 228 MET cc_start: 0.0892 (ppp) cc_final: -0.0127 (tpt) REVERT: c 73 MET cc_start: -0.3360 (mmm) cc_final: -0.5636 (ttt) REVERT: e 247 MET cc_start: -0.2237 (mtp) cc_final: -0.2575 (mtt) REVERT: e 442 MET cc_start: -0.0928 (ppp) cc_final: -0.1328 (ppp) REVERT: e 528 MET cc_start: -0.1060 (mmt) cc_final: -0.2951 (mmt) REVERT: e 703 MET cc_start: -0.0360 (ttp) cc_final: -0.1977 (mtm) REVERT: f 290 MET cc_start: -0.2106 (mtt) cc_final: -0.2413 (mmt) REVERT: i 12 MET cc_start: 0.2043 (tpp) cc_final: 0.0860 (tmm) REVERT: i 18 MET cc_start: -0.4130 (tpt) cc_final: -0.4975 (tmm) REVERT: i 26 MET cc_start: 0.0229 (mmp) cc_final: -0.2590 (tpt) REVERT: i 39 MET cc_start: -0.1272 (mmp) cc_final: -0.1682 (tpt) REVERT: j 176 MET cc_start: -0.1601 (ptt) cc_final: -0.2022 (ptt) REVERT: m 40 MET cc_start: -0.1991 (mtp) cc_final: -0.2281 (mtt) REVERT: m 73 MET cc_start: 0.3092 (pmm) cc_final: 0.2807 (pmm) REVERT: o 34 MET cc_start: -0.3372 (OUTLIER) cc_final: -0.3816 (mmt) REVERT: o 65 ILE cc_start: -0.6753 (OUTLIER) cc_final: -0.7507 (tt) REVERT: o 74 CYS cc_start: 0.1253 (OUTLIER) cc_final: -0.0373 (m) REVERT: o 361 PHE cc_start: -0.1079 (m-80) cc_final: -0.2316 (m-80) REVERT: o 403 GLN cc_start: -0.2072 (OUTLIER) cc_final: -0.2555 (mt0) REVERT: o 408 ARG cc_start: 0.0069 (OUTLIER) cc_final: -0.0283 (mtm180) REVERT: o 445 LYS cc_start: 0.6038 (ttpt) cc_final: 0.5596 (mtpp) REVERT: o 479 TRP cc_start: 0.3157 (m100) cc_final: 0.2778 (m100) REVERT: o 514 GLU cc_start: 0.3046 (OUTLIER) cc_final: 0.2252 (tm-30) REVERT: o 524 MET cc_start: 0.4117 (OUTLIER) cc_final: 0.3505 (mtt) REVERT: o 552 ASP cc_start: 0.1385 (OUTLIER) cc_final: -0.0379 (p0) REVERT: o 618 TYR cc_start: 0.2836 (OUTLIER) cc_final: 0.1442 (m-10) REVERT: o 637 MET cc_start: 0.0473 (ptm) cc_final: -0.1207 (pmm) REVERT: o 769 MET cc_start: 0.3040 (ttp) cc_final: 0.2791 (ttp) REVERT: o 818 GLU cc_start: -0.0020 (OUTLIER) cc_final: -0.0493 (tt0) REVERT: o 868 MET cc_start: 0.1811 (OUTLIER) cc_final: 0.1421 (tmm) REVERT: o 872 MET cc_start: -0.0340 (OUTLIER) cc_final: -0.2649 (ttt) REVERT: o 991 GLN cc_start: 0.2908 (OUTLIER) cc_final: 0.2424 (tt0) REVERT: o 998 PRO cc_start: 0.5650 (Cg_endo) cc_final: 0.4832 (Cg_exo) REVERT: o 1119 LEU cc_start: 0.5356 (mt) cc_final: 0.4970 (mp) REVERT: o 1126 GLU cc_start: 0.5005 (mt-10) cc_final: 0.4499 (mm-30) REVERT: o 1405 MET cc_start: -0.0203 (ptt) cc_final: -0.0449 (ptt) REVERT: o 1432 PHE cc_start: 0.6990 (t80) cc_final: 0.6678 (t80) REVERT: p 44 LEU cc_start: -0.1562 (OUTLIER) cc_final: -0.2464 (tt) REVERT: p 83 ARG cc_start: -0.2314 (OUTLIER) cc_final: -0.2607 (ptm160) REVERT: p 109 MET cc_start: 0.3947 (mmm) cc_final: 0.3567 (mmt) REVERT: p 117 ASN cc_start: 0.4617 (OUTLIER) cc_final: 0.4306 (t0) REVERT: p 120 TYR cc_start: 0.5877 (OUTLIER) cc_final: 0.4394 (m-80) REVERT: p 125 TYR cc_start: 0.2827 (m-80) cc_final: 0.0630 (m-80) REVERT: p 200 MET cc_start: 0.0900 (tpt) cc_final: -0.1389 (pmm) REVERT: p 254 GLN cc_start: 0.3371 (tm-30) cc_final: 0.2970 (tp40) REVERT: p 286 GLU cc_start: -0.1832 (OUTLIER) cc_final: -0.2342 (pt0) REVERT: p 344 GLN cc_start: 0.1755 (OUTLIER) cc_final: 0.1011 (tp40) REVERT: p 391 LYS cc_start: 0.2724 (mmtt) cc_final: 0.1648 (mtmt) REVERT: p 407 MET cc_start: -0.1527 (OUTLIER) cc_final: -0.3439 (mtm) REVERT: p 484 ARG cc_start: 0.4715 (ttm170) cc_final: 0.3668 (tmm160) REVERT: p 596 ILE cc_start: -0.0055 (OUTLIER) cc_final: -0.1444 (mt) REVERT: p 613 ARG cc_start: 0.5222 (mmt180) cc_final: 0.4758 (mtt180) REVERT: p 632 LYS cc_start: 0.6923 (mttm) cc_final: 0.6378 (mmtt) REVERT: p 653 TRP cc_start: 0.4506 (t-100) cc_final: 0.2871 (t-100) REVERT: p 683 GLN cc_start: 0.0603 (mp10) cc_final: 0.0039 (mp10) REVERT: p 743 ARG cc_start: 0.6853 (mtp180) cc_final: 0.3595 (mmt180) REVERT: p 840 MET cc_start: 0.6453 (pmm) cc_final: 0.4805 (tpt) REVERT: p 1026 GLU cc_start: 0.5914 (mt-10) cc_final: 0.4839 (mt-10) REVERT: p 1158 LEU cc_start: 0.4512 (tt) cc_final: 0.3751 (mm) REVERT: q 242 GLU cc_start: 0.6334 (OUTLIER) cc_final: 0.5242 (pm20) REVERT: s 121 MET cc_start: -0.5026 (ptp) cc_final: -0.6572 (mtt) REVERT: s 203 TYR cc_start: 0.3868 (t80) cc_final: 0.3175 (t80) REVERT: t 75 MET cc_start: 0.2418 (mtp) cc_final: 0.1540 (ttp) REVERT: u 16 ARG cc_start: 0.0233 (OUTLIER) cc_final: -0.1217 (mpt180) REVERT: u 117 MET cc_start: -0.1443 (mtm) cc_final: -0.4746 (ttp) REVERT: v 60 ILE cc_start: 0.2018 (OUTLIER) cc_final: 0.1096 (mt) REVERT: v 103 GLU cc_start: -0.1905 (OUTLIER) cc_final: -0.4546 (pp20) REVERT: w 82 GLU cc_start: 0.4261 (OUTLIER) cc_final: 0.2756 (mt-10) REVERT: w 93 GLU cc_start: 0.3589 (OUTLIER) cc_final: 0.2253 (mm-30) REVERT: y 12 LEU cc_start: -0.2777 (OUTLIER) cc_final: -0.3776 (tp) outliers start: 442 outliers final: 273 residues processed: 1038 average time/residue: 0.9483 time to fit residues: 1713.9737 Evaluate side-chains 962 residues out of total 12333 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 327 poor density : 635 time to evaluate : 8.772 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 251 LEU Chi-restraints excluded: chain 0 residue 272 LEU Chi-restraints excluded: chain 1 residue 214 ASN Chi-restraints excluded: chain 1 residue 372 ILE Chi-restraints excluded: chain 1 residue 418 LEU Chi-restraints excluded: chain 2 residue 185 LEU Chi-restraints excluded: chain 2 residue 322 TYR Chi-restraints excluded: chain 4 residue 23 LEU Chi-restraints excluded: chain 4 residue 346 VAL Chi-restraints excluded: chain 4 residue 347 THR Chi-restraints excluded: chain 4 residue 407 VAL Chi-restraints excluded: chain 5 residue 45 VAL Chi-restraints excluded: chain 6 residue 379 LYS Chi-restraints excluded: chain 6 residue 494 MET Chi-restraints excluded: chain 6 residue 528 LYS Chi-restraints excluded: chain 6 residue 534 TYR Chi-restraints excluded: chain 6 residue 597 LYS Chi-restraints excluded: chain 7 residue 11 TYR Chi-restraints excluded: chain 7 residue 20 GLU Chi-restraints excluded: chain 7 residue 31 THR Chi-restraints excluded: chain 7 residue 49 THR Chi-restraints excluded: chain 7 residue 98 GLU Chi-restraints excluded: chain 7 residue 114 ASN Chi-restraints excluded: chain 7 residue 347 GLN Chi-restraints excluded: chain 7 residue 417 ILE Chi-restraints excluded: chain 7 residue 427 THR Chi-restraints excluded: chain 7 residue 428 ILE Chi-restraints excluded: chain 7 residue 461 LEU Chi-restraints excluded: chain 7 residue 487 ARG Chi-restraints excluded: chain 7 residue 545 MET Chi-restraints excluded: chain 7 residue 597 LEU Chi-restraints excluded: chain 7 residue 709 THR Chi-restraints excluded: chain 7 residue 714 VAL Chi-restraints excluded: chain 8 residue 34 THR Chi-restraints excluded: chain 8 residue 173 VAL Chi-restraints excluded: chain 8 residue 199 VAL Chi-restraints excluded: chain 8 residue 231 THR Chi-restraints excluded: chain 9 residue 41 LEU Chi-restraints excluded: chain 9 residue 70 VAL Chi-restraints excluded: chain 9 residue 159 ILE Chi-restraints excluded: chain 9 residue 234 GLU Chi-restraints excluded: chain 9 residue 237 MET Chi-restraints excluded: chain 9 residue 243 THR Chi-restraints excluded: chain 9 residue 255 MET Chi-restraints excluded: chain A residue 347 ARG Chi-restraints excluded: chain A residue 500 LEU Chi-restraints excluded: chain A residue 511 LEU Chi-restraints excluded: chain A residue 723 VAL Chi-restraints excluded: chain A residue 757 MET Chi-restraints excluded: chain A residue 848 LEU Chi-restraints excluded: chain A residue 851 ASP Chi-restraints excluded: chain A residue 1052 ARG Chi-restraints excluded: chain B residue 226 THR Chi-restraints excluded: chain B residue 603 LYS Chi-restraints excluded: chain B residue 607 MET Chi-restraints excluded: chain B residue 625 LEU Chi-restraints excluded: chain B residue 640 VAL Chi-restraints excluded: chain B residue 742 MET Chi-restraints excluded: chain B residue 757 MET Chi-restraints excluded: chain E residue 432 LEU Chi-restraints excluded: chain E residue 433 LYS Chi-restraints excluded: chain E residue 513 LEU Chi-restraints excluded: chain E residue 536 LEU Chi-restraints excluded: chain E residue 574 THR Chi-restraints excluded: chain E residue 703 MET Chi-restraints excluded: chain E residue 725 ILE Chi-restraints excluded: chain E residue 731 MET Chi-restraints excluded: chain E residue 734 THR Chi-restraints excluded: chain F residue 12 THR Chi-restraints excluded: chain F residue 92 ILE Chi-restraints excluded: chain F residue 340 ILE Chi-restraints excluded: chain F residue 417 ARG Chi-restraints excluded: chain G residue 74 MET Chi-restraints excluded: chain G residue 147 ARG Chi-restraints excluded: chain G residue 183 ILE Chi-restraints excluded: chain H residue 116 ARG Chi-restraints excluded: chain H residue 118 VAL Chi-restraints excluded: chain H residue 132 LYS Chi-restraints excluded: chain H residue 135 THR Chi-restraints excluded: chain H residue 142 HIS Chi-restraints excluded: chain H residue 169 VAL Chi-restraints excluded: chain I residue 35 VAL Chi-restraints excluded: chain I residue 39 MET Chi-restraints excluded: chain P residue 169 VAL Chi-restraints excluded: chain Q residue 10 VAL Chi-restraints excluded: chain Q residue 355 ASP Chi-restraints excluded: chain R residue 31 ASP Chi-restraints excluded: chain R residue 41 VAL Chi-restraints excluded: chain R residue 107 MET Chi-restraints excluded: chain R residue 128 ILE Chi-restraints excluded: chain R residue 137 ARG Chi-restraints excluded: chain R residue 157 ASP Chi-restraints excluded: chain R residue 176 THR Chi-restraints excluded: chain R residue 213 ASP Chi-restraints excluded: chain T residue 149 VAL Chi-restraints excluded: chain T residue 151 THR Chi-restraints excluded: chain T residue 158 ASN Chi-restraints excluded: chain T residue 160 GLN Chi-restraints excluded: chain T residue 192 GLU Chi-restraints excluded: chain T residue 212 TYR Chi-restraints excluded: chain T residue 232 THR Chi-restraints excluded: chain U residue 110 MET Chi-restraints excluded: chain V residue 97 LEU Chi-restraints excluded: chain V residue 149 LYS Chi-restraints excluded: chain V residue 163 LEU Chi-restraints excluded: chain V residue 166 ILE Chi-restraints excluded: chain V residue 214 GLU Chi-restraints excluded: chain V residue 223 VAL Chi-restraints excluded: chain e residue 451 VAL Chi-restraints excluded: chain e residue 476 VAL Chi-restraints excluded: chain e residue 536 LEU Chi-restraints excluded: chain e residue 574 THR Chi-restraints excluded: chain e residue 606 ASP Chi-restraints excluded: chain e residue 778 THR Chi-restraints excluded: chain e residue 786 THR Chi-restraints excluded: chain f residue 253 TYR Chi-restraints excluded: chain l residue 83 MET Chi-restraints excluded: chain o residue 34 MET Chi-restraints excluded: chain o residue 65 ILE Chi-restraints excluded: chain o residue 74 CYS Chi-restraints excluded: chain o residue 144 VAL Chi-restraints excluded: chain o residue 147 LEU Chi-restraints excluded: chain o residue 187 TYR Chi-restraints excluded: chain o residue 222 HIS Chi-restraints excluded: chain o residue 238 MET Chi-restraints excluded: chain o residue 242 TYR Chi-restraints excluded: chain o residue 336 LEU Chi-restraints excluded: chain o residue 350 VAL Chi-restraints excluded: chain o residue 368 THR Chi-restraints excluded: chain o residue 375 ILE Chi-restraints excluded: chain o residue 403 GLN Chi-restraints excluded: chain o residue 408 ARG Chi-restraints excluded: chain o residue 456 VAL Chi-restraints excluded: chain o residue 463 THR Chi-restraints excluded: chain o residue 482 PHE Chi-restraints excluded: chain o residue 483 ARG Chi-restraints excluded: chain o residue 512 ARG Chi-restraints excluded: chain o residue 514 GLU Chi-restraints excluded: chain o residue 524 MET Chi-restraints excluded: chain o residue 549 THR Chi-restraints excluded: chain o residue 552 ASP Chi-restraints excluded: chain o residue 579 ILE Chi-restraints excluded: chain o residue 585 LEU Chi-restraints excluded: chain o residue 607 SER Chi-restraints excluded: chain o residue 618 TYR Chi-restraints excluded: chain o residue 636 ILE Chi-restraints excluded: chain o residue 640 LEU Chi-restraints excluded: chain o residue 647 THR Chi-restraints excluded: chain o residue 652 LEU Chi-restraints excluded: chain o residue 664 ILE Chi-restraints excluded: chain o residue 687 ILE Chi-restraints excluded: chain o residue 732 THR Chi-restraints excluded: chain o residue 740 GLN Chi-restraints excluded: chain o residue 749 ARG Chi-restraints excluded: chain o residue 771 VAL Chi-restraints excluded: chain o residue 793 VAL Chi-restraints excluded: chain o residue 805 ARG Chi-restraints excluded: chain o residue 806 THR Chi-restraints excluded: chain o residue 818 GLU Chi-restraints excluded: chain o residue 826 SER Chi-restraints excluded: chain o residue 836 PHE Chi-restraints excluded: chain o residue 859 TYR Chi-restraints excluded: chain o residue 868 MET Chi-restraints excluded: chain o residue 872 MET Chi-restraints excluded: chain o residue 883 ILE Chi-restraints excluded: chain o residue 887 VAL Chi-restraints excluded: chain o residue 891 TYR Chi-restraints excluded: chain o residue 896 LEU Chi-restraints excluded: chain o residue 908 THR Chi-restraints excluded: chain o residue 956 PHE Chi-restraints excluded: chain o residue 972 THR Chi-restraints excluded: chain o residue 991 GLN Chi-restraints excluded: chain o residue 1016 LEU Chi-restraints excluded: chain o residue 1017 SER Chi-restraints excluded: chain o residue 1024 ASN Chi-restraints excluded: chain o residue 1038 THR Chi-restraints excluded: chain o residue 1044 HIS Chi-restraints excluded: chain o residue 1085 GLU Chi-restraints excluded: chain o residue 1121 VAL Chi-restraints excluded: chain o residue 1136 THR Chi-restraints excluded: chain o residue 1139 LEU Chi-restraints excluded: chain o residue 1158 LEU Chi-restraints excluded: chain o residue 1175 ILE Chi-restraints excluded: chain o residue 1177 TYR Chi-restraints excluded: chain o residue 1220 HIS Chi-restraints excluded: chain o residue 1259 ILE Chi-restraints excluded: chain o residue 1336 LEU Chi-restraints excluded: chain o residue 1337 GLU Chi-restraints excluded: chain o residue 1451 MET Chi-restraints excluded: chain o residue 1454 VAL Chi-restraints excluded: chain o residue 1474 LEU Chi-restraints excluded: chain o residue 1475 LEU Chi-restraints excluded: chain p residue 24 GLU Chi-restraints excluded: chain p residue 27 TRP Chi-restraints excluded: chain p residue 35 ASP Chi-restraints excluded: chain p residue 42 GLN Chi-restraints excluded: chain p residue 44 LEU Chi-restraints excluded: chain p residue 83 ARG Chi-restraints excluded: chain p residue 88 PHE Chi-restraints excluded: chain p residue 117 ASN Chi-restraints excluded: chain p residue 120 TYR Chi-restraints excluded: chain p residue 121 SER Chi-restraints excluded: chain p residue 129 THR Chi-restraints excluded: chain p residue 131 THR Chi-restraints excluded: chain p residue 155 MET Chi-restraints excluded: chain p residue 170 ASP Chi-restraints excluded: chain p residue 180 ASP Chi-restraints excluded: chain p residue 186 ILE Chi-restraints excluded: chain p residue 193 VAL Chi-restraints excluded: chain p residue 248 LYS Chi-restraints excluded: chain p residue 272 VAL Chi-restraints excluded: chain p residue 286 GLU Chi-restraints excluded: chain p residue 311 ILE Chi-restraints excluded: chain p residue 313 GLU Chi-restraints excluded: chain p residue 330 VAL Chi-restraints excluded: chain p residue 344 GLN Chi-restraints excluded: chain p residue 350 HIS Chi-restraints excluded: chain p residue 386 ASP Chi-restraints excluded: chain p residue 407 MET Chi-restraints excluded: chain p residue 455 ASP Chi-restraints excluded: chain p residue 466 VAL Chi-restraints excluded: chain p residue 474 THR Chi-restraints excluded: chain p residue 503 ASN Chi-restraints excluded: chain p residue 514 THR Chi-restraints excluded: chain p residue 531 TYR Chi-restraints excluded: chain p residue 570 ASN Chi-restraints excluded: chain p residue 590 LEU Chi-restraints excluded: chain p residue 596 ILE Chi-restraints excluded: chain p residue 597 ILE Chi-restraints excluded: chain p residue 600 GLU Chi-restraints excluded: chain p residue 604 ILE Chi-restraints excluded: chain p residue 605 ARG Chi-restraints excluded: chain p residue 655 ASP Chi-restraints excluded: chain p residue 665 ILE Chi-restraints excluded: chain p residue 673 VAL Chi-restraints excluded: chain p residue 677 MET Chi-restraints excluded: chain p residue 687 VAL Chi-restraints excluded: chain p residue 744 MET Chi-restraints excluded: chain p residue 760 THR Chi-restraints excluded: chain p residue 767 LEU Chi-restraints excluded: chain p residue 785 TYR Chi-restraints excluded: chain p residue 807 ARG Chi-restraints excluded: chain p residue 864 ASP Chi-restraints excluded: chain p residue 865 VAL Chi-restraints excluded: chain p residue 871 VAL Chi-restraints excluded: chain p residue 910 THR Chi-restraints excluded: chain p residue 925 SER Chi-restraints excluded: chain p residue 930 GLN Chi-restraints excluded: chain p residue 935 PHE Chi-restraints excluded: chain p residue 944 THR Chi-restraints excluded: chain p residue 952 GLU Chi-restraints excluded: chain p residue 985 LEU Chi-restraints excluded: chain p residue 1006 VAL Chi-restraints excluded: chain p residue 1022 LEU Chi-restraints excluded: chain p residue 1033 THR Chi-restraints excluded: chain p residue 1040 GLN Chi-restraints excluded: chain p residue 1049 GLN Chi-restraints excluded: chain p residue 1051 LEU Chi-restraints excluded: chain p residue 1095 ILE Chi-restraints excluded: chain p residue 1116 VAL Chi-restraints excluded: chain q residue 15 THR Chi-restraints excluded: chain q residue 38 PHE Chi-restraints excluded: chain q residue 47 ILE Chi-restraints excluded: chain q residue 71 ILE Chi-restraints excluded: chain q residue 116 THR Chi-restraints excluded: chain q residue 176 TRP Chi-restraints excluded: chain q residue 182 VAL Chi-restraints excluded: chain q residue 189 ASP Chi-restraints excluded: chain q residue 221 ASP Chi-restraints excluded: chain q residue 239 LEU Chi-restraints excluded: chain q residue 242 GLU Chi-restraints excluded: chain r residue 60 VAL Chi-restraints excluded: chain r residue 127 LEU Chi-restraints excluded: chain s residue 12 LYS Chi-restraints excluded: chain s residue 26 TYR Chi-restraints excluded: chain s residue 29 THR Chi-restraints excluded: chain s residue 126 ILE Chi-restraints excluded: chain s residue 132 GLN Chi-restraints excluded: chain s residue 173 ILE Chi-restraints excluded: chain s residue 194 ILE Chi-restraints excluded: chain t residue 53 THR Chi-restraints excluded: chain t residue 58 THR Chi-restraints excluded: chain t residue 59 LYS Chi-restraints excluded: chain t residue 79 VAL Chi-restraints excluded: chain t residue 81 VAL Chi-restraints excluded: chain t residue 90 LEU Chi-restraints excluded: chain t residue 91 LEU Chi-restraints excluded: chain t residue 120 VAL Chi-restraints excluded: chain u residue 16 ARG Chi-restraints excluded: chain u residue 24 ASN Chi-restraints excluded: chain u residue 34 VAL Chi-restraints excluded: chain u residue 131 MET Chi-restraints excluded: chain v residue 28 LEU Chi-restraints excluded: chain v residue 38 ASP Chi-restraints excluded: chain v residue 40 ILE Chi-restraints excluded: chain v residue 42 ASP Chi-restraints excluded: chain v residue 51 ASP Chi-restraints excluded: chain v residue 60 ILE Chi-restraints excluded: chain v residue 75 TYR Chi-restraints excluded: chain v residue 103 GLU Chi-restraints excluded: chain v residue 132 LEU Chi-restraints excluded: chain v residue 141 VAL Chi-restraints excluded: chain v residue 145 MET Chi-restraints excluded: chain v residue 146 LYS Chi-restraints excluded: chain w residue 62 VAL Chi-restraints excluded: chain w residue 69 ILE Chi-restraints excluded: chain w residue 82 GLU Chi-restraints excluded: chain w residue 93 GLU Chi-restraints excluded: chain w residue 95 VAL Chi-restraints excluded: chain w residue 109 ARG Chi-restraints excluded: chain x residue 5 VAL Chi-restraints excluded: chain x residue 7 CYS Chi-restraints excluded: chain x residue 14 VAL Chi-restraints excluded: chain x residue 42 ARG Chi-restraints excluded: chain x residue 56 ILE Chi-restraints excluded: chain x residue 62 TYR Chi-restraints excluded: chain y residue 12 LEU Chi-restraints excluded: chain y residue 25 THR Chi-restraints excluded: chain y residue 45 ILE Chi-restraints excluded: chain y residue 48 SER Chi-restraints excluded: chain y residue 65 HIS Chi-restraints excluded: chain y residue 69 HIS Chi-restraints excluded: chain y residue 72 ILE Chi-restraints excluded: chain y residue 93 ASP Chi-restraints excluded: chain y residue 96 SER Chi-restraints excluded: chain z residue 16 ILE Chi-restraints excluded: chain z residue 26 ASN Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1374 random chunks: chunk 1204 optimal weight: 0.9980 chunk 1268 optimal weight: 0.7980 chunk 1157 optimal weight: 0.5980 chunk 1234 optimal weight: 0.6980 chunk 742 optimal weight: 6.9990 chunk 537 optimal weight: 50.0000 chunk 969 optimal weight: 40.0000 chunk 378 optimal weight: 8.9990 chunk 1115 optimal weight: 10.0000 chunk 1167 optimal weight: 1.9990 chunk 1229 optimal weight: 2.9990 overall best weight: 1.0182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 0 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 79 ASN ** 2 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 225 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 97 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 373 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 114 ASN ** 7 590 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 698 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 710 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 254 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 126 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 904 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 911 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 96 HIS ** o 410 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 529 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 757 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 765 ASN o 804 HIS ** p 56 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 188 ASN p 350 HIS p 481 HIS p 525 ASN p 570 ASN ** p 582 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 650 ASN ** p 717 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 797 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 817 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 906 GLN ** p 968 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p1094 GLN ** q 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 173 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 135 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 132 GLN ** u 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 84 GLN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.0994 moved from start: 0.6539 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.140 115658 Z= 0.210 Angle : 0.679 23.145 157042 Z= 0.344 Chirality : 0.044 0.345 17584 Planarity : 0.005 0.118 19783 Dihedral : 11.658 179.217 16640 Min Nonbonded Distance : 1.922 Molprobity Statistics. All-atom Clashscore : 15.71 Ramachandran Plot: Outliers : 0.16 % Allowed : 6.23 % Favored : 93.61 % Rotamer: Outliers : 2.53 % Allowed : 18.26 % Favored : 79.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.15 % Twisted General : 0.07 % 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: -1.00 (0.07), residues: 13709 helix: 0.69 (0.07), residues: 5720 sheet: -0.83 (0.13), residues: 1604 loop : -1.92 (0.08), residues: 6385 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.001 TRP E 612 HIS 0.015 0.001 HIS p 350 PHE 0.045 0.002 PHE p1102 TYR 0.035 0.001 TYR p 785 ARG 0.012 0.000 ARG p 807 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27418 Ramachandran restraints generated. 13709 Oldfield, 0 Emsley, 13709 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27418 Ramachandran restraints generated. 13709 Oldfield, 0 Emsley, 13709 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 951 residues out of total 12333 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 303 poor density : 648 time to evaluate : 9.343 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "MET 3 157 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 205 MET cc_start: 0.5956 (ppp) cc_final: 0.5095 (pmm) REVERT: 2 57 MET cc_start: -0.2772 (mtm) cc_final: -0.4260 (ttt) REVERT: 2 252 MET cc_start: -0.0082 (ttm) cc_final: -0.0881 (tpp) REVERT: 3 51 MET cc_start: -0.1594 (mtt) cc_final: -0.2024 (mtt) REVERT: 3 119 MET cc_start: -0.4001 (mmt) cc_final: -0.4438 (mmt) REVERT: 3 147 MET cc_start: 0.0149 (ptm) cc_final: -0.0412 (ptt) REVERT: 3 178 MET cc_start: -0.2118 (ttm) cc_final: -0.5879 (ptt) REVERT: 4 163 MET cc_start: -0.5043 (mtt) cc_final: -0.5337 (mtt) REVERT: 4 228 MET cc_start: -0.1996 (ttt) cc_final: -0.2368 (tmm) REVERT: 4 376 MET cc_start: -0.3467 (mmt) cc_final: -0.4295 (mtt) REVERT: 5 16 MET cc_start: 0.0940 (ttt) cc_final: 0.0258 (ttp) REVERT: 6 327 MET cc_start: -0.2816 (ttt) cc_final: -0.3741 (tpp) REVERT: 6 427 MET cc_start: -0.0517 (ptt) cc_final: -0.0849 (ptt) REVERT: 6 514 MET cc_start: 0.1307 (tpt) cc_final: 0.0493 (tpt) REVERT: 6 528 LYS cc_start: -0.3368 (OUTLIER) cc_final: -0.4063 (tptt) REVERT: 6 534 TYR cc_start: 0.0770 (OUTLIER) cc_final: -0.0031 (t80) REVERT: 6 597 LYS cc_start: 0.0717 (OUTLIER) cc_final: -0.0194 (mmtt) REVERT: 6 670 MET cc_start: 0.0268 (tpt) cc_final: -0.0421 (mmp) REVERT: 6 696 MET cc_start: -0.0931 (ttp) cc_final: -0.2208 (ttt) REVERT: 7 20 GLU cc_start: -0.0535 (OUTLIER) cc_final: -0.1329 (tm-30) REVERT: 7 57 MET cc_start: -0.0475 (mtp) cc_final: -0.1860 (mmt) REVERT: 7 438 MET cc_start: -0.1226 (ptt) cc_final: -0.1629 (mpp) REVERT: 8 189 MET cc_start: -0.3622 (ttt) cc_final: -0.3946 (tpt) REVERT: 9 234 GLU cc_start: -0.1892 (OUTLIER) cc_final: -0.3096 (pt0) REVERT: 9 237 MET cc_start: 0.5379 (OUTLIER) cc_final: 0.4753 (ppp) REVERT: 9 255 MET cc_start: 0.1972 (OUTLIER) cc_final: 0.1358 (ptm) REVERT: A 500 LEU cc_start: -0.2948 (OUTLIER) cc_final: -0.3509 (tp) REVERT: A 511 LEU cc_start: -0.1065 (OUTLIER) cc_final: -0.1653 (mp) REVERT: A 665 MET cc_start: -0.4347 (mtt) cc_final: -0.5216 (ptp) REVERT: A 757 MET cc_start: 0.0160 (OUTLIER) cc_final: -0.0355 (mmp) REVERT: A 827 MET cc_start: -0.0676 (tpp) cc_final: -0.1330 (tpt) REVERT: A 851 ASP cc_start: -0.3299 (OUTLIER) cc_final: -0.4288 (m-30) REVERT: B 170 MET cc_start: -0.1660 (ptp) cc_final: -0.2740 (tmm) REVERT: B 212 MET cc_start: -0.3537 (mtp) cc_final: -0.5637 (ptm) REVERT: B 362 MET cc_start: -0.1605 (mtt) cc_final: -0.2871 (mtt) REVERT: B 457 MET cc_start: -0.0891 (mmt) cc_final: -0.2445 (tpt) REVERT: B 496 MET cc_start: -0.3544 (mtm) cc_final: -0.4546 (ttp) REVERT: B 614 MET cc_start: -0.2795 (mtt) cc_final: -0.3053 (mtt) REVERT: B 634 MET cc_start: -0.3219 (mtm) cc_final: -0.3918 (mtt) REVERT: B 709 MET cc_start: -0.4204 (ptm) cc_final: -0.6164 (mmm) REVERT: B 757 MET cc_start: -0.4065 (OUTLIER) cc_final: -0.4576 (mmt) REVERT: F 19 MET cc_start: -0.3930 (tpt) cc_final: -0.4346 (tpt) REVERT: F 290 MET cc_start: -0.3519 (mtm) cc_final: -0.4537 (ttp) REVERT: F 340 ILE cc_start: 0.5068 (OUTLIER) cc_final: 0.3167 (mp) REVERT: G 147 ARG cc_start: 0.0181 (OUTLIER) cc_final: -0.3980 (tmt170) REVERT: H 64 MET cc_start: -0.3570 (mtt) cc_final: -0.4111 (mtt) REVERT: H 116 ARG cc_start: -0.1320 (OUTLIER) cc_final: -0.5038 (mmp-170) REVERT: H 117 MET cc_start: -0.1914 (mtt) cc_final: -0.3004 (mpp) REVERT: H 132 LYS cc_start: -0.1961 (OUTLIER) cc_final: -0.4059 (tttt) REVERT: H 194 MET cc_start: -0.4951 (ttt) cc_final: -0.5617 (ttt) REVERT: I 26 MET cc_start: -0.3849 (mmt) cc_final: -0.4878 (mtt) REVERT: J 121 MET cc_start: 0.0338 (mtt) cc_final: -0.0488 (ptt) REVERT: J 176 MET cc_start: 0.0215 (mtt) cc_final: -0.1253 (ptt) REVERT: P 283 TYR cc_start: 0.0704 (t80) cc_final: -0.0813 (t80) REVERT: Q 315 ASN cc_start: 0.5080 (m-40) cc_final: 0.4705 (t0) REVERT: R 107 MET cc_start: 0.2269 (OUTLIER) cc_final: 0.0215 (pmm) REVERT: R 115 MET cc_start: -0.0302 (mmp) cc_final: -0.1390 (mmp) REVERT: R 137 ARG cc_start: -0.0775 (OUTLIER) cc_final: -0.2064 (tpp-160) REVERT: S 29 MET cc_start: 0.0115 (ttt) cc_final: -0.0310 (ttt) REVERT: T 124 TYR cc_start: 0.1810 (t80) cc_final: 0.0769 (m-80) REVERT: T 158 ASN cc_start: -0.0364 (OUTLIER) cc_final: -0.3272 (m-40) REVERT: T 192 GLU cc_start: 0.0112 (OUTLIER) cc_final: -0.0244 (mm-30) REVERT: U 48 MET cc_start: -0.0853 (ttt) cc_final: -0.1932 (tmm) REVERT: V 214 GLU cc_start: -0.2170 (OUTLIER) cc_final: -0.2673 (tm-30) REVERT: V 228 MET cc_start: 0.0721 (ppp) cc_final: 0.0054 (tpt) REVERT: c 73 MET cc_start: -0.3414 (mmm) cc_final: -0.5680 (ttt) REVERT: e 247 MET cc_start: -0.2335 (mtp) cc_final: -0.2648 (mtt) REVERT: e 442 MET cc_start: -0.0946 (ppp) cc_final: -0.1311 (ppp) REVERT: e 528 MET cc_start: -0.1213 (mmt) cc_final: -0.2855 (mmt) REVERT: e 703 MET cc_start: -0.0355 (ttp) cc_final: -0.1970 (mtm) REVERT: f 19 MET cc_start: -0.2155 (mtt) cc_final: -0.2416 (mtt) REVERT: f 290 MET cc_start: -0.2128 (mtt) cc_final: -0.2449 (mmt) REVERT: i 18 MET cc_start: -0.4122 (tpt) cc_final: -0.4999 (tmm) REVERT: i 26 MET cc_start: 0.0185 (mmp) cc_final: -0.2557 (tpt) REVERT: i 39 MET cc_start: -0.1359 (mmp) cc_final: -0.1722 (tpt) REVERT: j 176 MET cc_start: -0.1652 (ptt) cc_final: -0.2072 (ptt) REVERT: m 40 MET cc_start: -0.1984 (mtp) cc_final: -0.2285 (mtt) REVERT: o 34 MET cc_start: -0.3727 (OUTLIER) cc_final: -0.4175 (mmt) REVERT: o 65 ILE cc_start: -0.6785 (OUTLIER) cc_final: -0.7524 (tt) REVERT: o 248 MET cc_start: -0.1192 (mmp) cc_final: -0.1394 (mmp) REVERT: o 361 PHE cc_start: -0.1137 (m-80) cc_final: -0.2571 (m-80) REVERT: o 467 MET cc_start: 0.1139 (mmm) cc_final: 0.0753 (mmt) REVERT: o 514 GLU cc_start: 0.2685 (OUTLIER) cc_final: 0.2457 (tm-30) REVERT: o 552 ASP cc_start: 0.1138 (OUTLIER) cc_final: -0.0521 (p0) REVERT: o 862 ARG cc_start: 0.6281 (mmp80) cc_final: 0.6076 (mmp80) REVERT: o 1038 THR cc_start: -0.1808 (OUTLIER) cc_final: -0.3662 (t) REVERT: o 1126 GLU cc_start: 0.5132 (mt-10) cc_final: 0.4749 (mm-30) REVERT: o 1309 MET cc_start: 0.5664 (tpt) cc_final: 0.5456 (mmm) REVERT: o 1432 PHE cc_start: 0.7027 (t80) cc_final: 0.6724 (t80) REVERT: p 83 ARG cc_start: -0.2369 (OUTLIER) cc_final: -0.2716 (ptm160) REVERT: p 109 MET cc_start: 0.3571 (mmm) cc_final: 0.3114 (mmt) REVERT: p 120 TYR cc_start: 0.5533 (OUTLIER) cc_final: 0.4953 (m-80) REVERT: p 125 TYR cc_start: 0.1571 (m-80) cc_final: 0.0024 (m-80) REVERT: p 200 MET cc_start: 0.0555 (tpt) cc_final: -0.1431 (pmm) REVERT: p 254 GLN cc_start: 0.3079 (tm-30) cc_final: 0.2869 (tp40) REVERT: p 344 GLN cc_start: 0.1462 (OUTLIER) cc_final: 0.0660 (tp40) REVERT: p 391 LYS cc_start: 0.2505 (mmtt) cc_final: 0.1490 (mtmt) REVERT: p 407 MET cc_start: -0.2138 (OUTLIER) cc_final: -0.3772 (mtm) REVERT: p 605 ARG cc_start: 0.7537 (OUTLIER) cc_final: 0.6732 (ptm160) REVERT: p 612 ILE cc_start: 0.7759 (mt) cc_final: 0.7545 (mp) REVERT: p 632 LYS cc_start: 0.6161 (mttm) cc_final: 0.5824 (mmtt) REVERT: p 638 ARG cc_start: 0.3189 (mmp-170) cc_final: 0.2956 (mmp-170) REVERT: p 653 TRP cc_start: 0.4226 (t-100) cc_final: 0.2473 (t-100) REVERT: p 677 MET cc_start: 0.2218 (OUTLIER) cc_final: 0.1853 (ppp) REVERT: p 796 MET cc_start: 0.1347 (mtt) cc_final: 0.1045 (mtt) REVERT: p 807 ARG cc_start: 0.1071 (OUTLIER) cc_final: -0.1916 (mtp85) REVERT: p 930 GLN cc_start: 0.4136 (OUTLIER) cc_final: 0.3711 (pt0) REVERT: p 1158 LEU cc_start: 0.4338 (tt) cc_final: 0.3686 (mm) REVERT: s 121 MET cc_start: -0.5196 (ptp) cc_final: -0.6671 (mtt) REVERT: s 202 ARG cc_start: 0.5836 (ttm170) cc_final: 0.5223 (ptp90) REVERT: s 203 TYR cc_start: 0.2800 (t80) cc_final: 0.2506 (t80) REVERT: t 75 MET cc_start: 0.2331 (mtp) cc_final: 0.1363 (ttp) REVERT: u 16 ARG cc_start: -0.0015 (OUTLIER) cc_final: -0.1419 (mpt180) REVERT: u 117 MET cc_start: -0.1214 (mtm) cc_final: -0.4629 (ttp) REVERT: w 91 HIS cc_start: -0.3431 (OUTLIER) cc_final: -0.5075 (t-170) outliers start: 303 outliers final: 220 residues processed: 898 average time/residue: 0.9703 time to fit residues: 1517.7916 Evaluate side-chains 892 residues out of total 12333 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 256 poor density : 636 time to evaluate : 9.120 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 251 LEU Chi-restraints excluded: chain 0 residue 272 LEU Chi-restraints excluded: chain 1 residue 372 ILE Chi-restraints excluded: chain 1 residue 418 LEU Chi-restraints excluded: chain 2 residue 185 LEU Chi-restraints excluded: chain 2 residue 322 TYR Chi-restraints excluded: chain 4 residue 23 LEU Chi-restraints excluded: chain 4 residue 346 VAL Chi-restraints excluded: chain 4 residue 347 THR Chi-restraints excluded: chain 4 residue 407 VAL Chi-restraints excluded: chain 5 residue 45 VAL Chi-restraints excluded: chain 6 residue 379 LYS Chi-restraints excluded: chain 6 residue 494 MET Chi-restraints excluded: chain 6 residue 528 LYS Chi-restraints excluded: chain 6 residue 534 TYR Chi-restraints excluded: chain 6 residue 597 LYS Chi-restraints excluded: chain 7 residue 11 TYR Chi-restraints excluded: chain 7 residue 20 GLU Chi-restraints excluded: chain 7 residue 49 THR Chi-restraints excluded: chain 7 residue 98 GLU Chi-restraints excluded: chain 7 residue 114 ASN Chi-restraints excluded: chain 7 residue 214 ASP Chi-restraints excluded: chain 7 residue 347 GLN Chi-restraints excluded: chain 7 residue 427 THR Chi-restraints excluded: chain 7 residue 428 ILE Chi-restraints excluded: chain 7 residue 461 LEU Chi-restraints excluded: chain 7 residue 487 ARG Chi-restraints excluded: chain 7 residue 545 MET Chi-restraints excluded: chain 7 residue 597 LEU Chi-restraints excluded: chain 7 residue 709 THR Chi-restraints excluded: chain 7 residue 714 VAL Chi-restraints excluded: chain 8 residue 34 THR Chi-restraints excluded: chain 8 residue 173 VAL Chi-restraints excluded: chain 8 residue 199 VAL Chi-restraints excluded: chain 8 residue 231 THR Chi-restraints excluded: chain 9 residue 41 LEU Chi-restraints excluded: chain 9 residue 70 VAL Chi-restraints excluded: chain 9 residue 159 ILE Chi-restraints excluded: chain 9 residue 234 GLU Chi-restraints excluded: chain 9 residue 237 MET Chi-restraints excluded: chain 9 residue 243 THR Chi-restraints excluded: chain 9 residue 255 MET Chi-restraints excluded: chain A residue 347 ARG Chi-restraints excluded: chain A residue 495 LEU Chi-restraints excluded: chain A residue 500 LEU Chi-restraints excluded: chain A residue 511 LEU Chi-restraints excluded: chain A residue 723 VAL Chi-restraints excluded: chain A residue 757 MET Chi-restraints excluded: chain A residue 848 LEU Chi-restraints excluded: chain A residue 851 ASP Chi-restraints excluded: chain A residue 1052 ARG Chi-restraints excluded: chain B residue 226 THR Chi-restraints excluded: chain B residue 603 LYS Chi-restraints excluded: chain B residue 607 MET Chi-restraints excluded: chain B residue 625 LEU Chi-restraints excluded: chain B residue 640 VAL Chi-restraints excluded: chain B residue 742 MET Chi-restraints excluded: chain B residue 757 MET Chi-restraints excluded: chain D residue 898 VAL Chi-restraints excluded: chain E residue 433 LYS Chi-restraints excluded: chain E residue 513 LEU Chi-restraints excluded: chain E residue 536 LEU Chi-restraints excluded: chain E residue 574 THR Chi-restraints excluded: chain E residue 703 MET Chi-restraints excluded: chain E residue 725 ILE Chi-restraints excluded: chain E residue 731 MET Chi-restraints excluded: chain E residue 734 THR Chi-restraints excluded: chain F residue 12 THR Chi-restraints excluded: chain F residue 92 ILE Chi-restraints excluded: chain F residue 340 ILE Chi-restraints excluded: chain F residue 417 ARG Chi-restraints excluded: chain G residue 74 MET Chi-restraints excluded: chain G residue 147 ARG Chi-restraints excluded: chain G residue 183 ILE Chi-restraints excluded: chain H residue 116 ARG Chi-restraints excluded: chain H residue 118 VAL Chi-restraints excluded: chain H residue 132 LYS Chi-restraints excluded: chain H residue 135 THR Chi-restraints excluded: chain H residue 142 HIS Chi-restraints excluded: chain H residue 169 VAL Chi-restraints excluded: chain I residue 35 VAL Chi-restraints excluded: chain J residue 211 VAL Chi-restraints excluded: chain P residue 169 VAL Chi-restraints excluded: chain R residue 31 ASP Chi-restraints excluded: chain R residue 41 VAL Chi-restraints excluded: chain R residue 107 MET Chi-restraints excluded: chain R residue 128 ILE Chi-restraints excluded: chain R residue 137 ARG Chi-restraints excluded: chain R residue 157 ASP Chi-restraints excluded: chain R residue 213 ASP Chi-restraints excluded: chain R residue 249 SER Chi-restraints excluded: chain T residue 145 LEU Chi-restraints excluded: chain T residue 149 VAL Chi-restraints excluded: chain T residue 151 THR Chi-restraints excluded: chain T residue 158 ASN Chi-restraints excluded: chain T residue 160 GLN Chi-restraints excluded: chain T residue 192 GLU Chi-restraints excluded: chain T residue 206 THR Chi-restraints excluded: chain T residue 212 TYR Chi-restraints excluded: chain T residue 232 THR Chi-restraints excluded: chain U residue 110 MET Chi-restraints excluded: chain V residue 97 LEU Chi-restraints excluded: chain V residue 149 LYS Chi-restraints excluded: chain V residue 160 GLN Chi-restraints excluded: chain V residue 214 GLU Chi-restraints excluded: chain V residue 223 VAL Chi-restraints excluded: chain e residue 451 VAL Chi-restraints excluded: chain e residue 476 VAL Chi-restraints excluded: chain e residue 536 LEU Chi-restraints excluded: chain e residue 574 THR Chi-restraints excluded: chain e residue 606 ASP Chi-restraints excluded: chain e residue 632 CYS Chi-restraints excluded: chain e residue 778 THR Chi-restraints excluded: chain e residue 786 THR Chi-restraints excluded: chain f residue 253 TYR Chi-restraints excluded: chain l residue 83 MET Chi-restraints excluded: chain m residue 31 LEU Chi-restraints excluded: chain o residue 17 THR Chi-restraints excluded: chain o residue 34 MET Chi-restraints excluded: chain o residue 65 ILE Chi-restraints excluded: chain o residue 144 VAL Chi-restraints excluded: chain o residue 147 LEU Chi-restraints excluded: chain o residue 187 TYR Chi-restraints excluded: chain o residue 222 HIS Chi-restraints excluded: chain o residue 238 MET Chi-restraints excluded: chain o residue 242 TYR Chi-restraints excluded: chain o residue 350 VAL Chi-restraints excluded: chain o residue 366 VAL Chi-restraints excluded: chain o residue 368 THR Chi-restraints excluded: chain o residue 463 THR Chi-restraints excluded: chain o residue 483 ARG Chi-restraints excluded: chain o residue 514 GLU Chi-restraints excluded: chain o residue 552 ASP Chi-restraints excluded: chain o residue 579 ILE Chi-restraints excluded: chain o residue 585 LEU Chi-restraints excluded: chain o residue 607 SER Chi-restraints excluded: chain o residue 618 TYR Chi-restraints excluded: chain o residue 647 THR Chi-restraints excluded: chain o residue 652 LEU Chi-restraints excluded: chain o residue 664 ILE Chi-restraints excluded: chain o residue 687 ILE Chi-restraints excluded: chain o residue 728 THR Chi-restraints excluded: chain o residue 732 THR Chi-restraints excluded: chain o residue 749 ARG Chi-restraints excluded: chain o residue 792 ASN Chi-restraints excluded: chain o residue 805 ARG Chi-restraints excluded: chain o residue 806 THR Chi-restraints excluded: chain o residue 826 SER Chi-restraints excluded: chain o residue 828 LEU Chi-restraints excluded: chain o residue 836 PHE Chi-restraints excluded: chain o residue 859 TYR Chi-restraints excluded: chain o residue 865 ILE Chi-restraints excluded: chain o residue 883 ILE Chi-restraints excluded: chain o residue 908 THR Chi-restraints excluded: chain o residue 1016 LEU Chi-restraints excluded: chain o residue 1017 SER Chi-restraints excluded: chain o residue 1024 ASN Chi-restraints excluded: chain o residue 1038 THR Chi-restraints excluded: chain o residue 1082 HIS Chi-restraints excluded: chain o residue 1121 VAL Chi-restraints excluded: chain o residue 1136 THR Chi-restraints excluded: chain o residue 1158 LEU Chi-restraints excluded: chain o residue 1177 TYR Chi-restraints excluded: chain o residue 1220 HIS Chi-restraints excluded: chain o residue 1336 LEU Chi-restraints excluded: chain o residue 1474 LEU Chi-restraints excluded: chain o residue 1475 LEU Chi-restraints excluded: chain p residue 20 ASP Chi-restraints excluded: chain p residue 24 GLU Chi-restraints excluded: chain p residue 27 TRP Chi-restraints excluded: chain p residue 42 GLN Chi-restraints excluded: chain p residue 83 ARG Chi-restraints excluded: chain p residue 88 PHE Chi-restraints excluded: chain p residue 120 TYR Chi-restraints excluded: chain p residue 129 THR Chi-restraints excluded: chain p residue 162 LEU Chi-restraints excluded: chain p residue 168 ASP Chi-restraints excluded: chain p residue 170 ASP Chi-restraints excluded: chain p residue 186 ILE Chi-restraints excluded: chain p residue 313 GLU Chi-restraints excluded: chain p residue 330 VAL Chi-restraints excluded: chain p residue 344 GLN Chi-restraints excluded: chain p residue 386 ASP Chi-restraints excluded: chain p residue 407 MET Chi-restraints excluded: chain p residue 455 ASP Chi-restraints excluded: chain p residue 514 THR Chi-restraints excluded: chain p residue 531 TYR Chi-restraints excluded: chain p residue 570 ASN Chi-restraints excluded: chain p residue 590 LEU Chi-restraints excluded: chain p residue 596 ILE Chi-restraints excluded: chain p residue 597 ILE Chi-restraints excluded: chain p residue 605 ARG Chi-restraints excluded: chain p residue 661 VAL Chi-restraints excluded: chain p residue 665 ILE Chi-restraints excluded: chain p residue 673 VAL Chi-restraints excluded: chain p residue 677 MET Chi-restraints excluded: chain p residue 687 VAL Chi-restraints excluded: chain p residue 744 MET Chi-restraints excluded: chain p residue 749 HIS Chi-restraints excluded: chain p residue 760 THR Chi-restraints excluded: chain p residue 767 LEU Chi-restraints excluded: chain p residue 778 SER Chi-restraints excluded: chain p residue 785 TYR Chi-restraints excluded: chain p residue 807 ARG Chi-restraints excluded: chain p residue 864 ASP Chi-restraints excluded: chain p residue 865 VAL Chi-restraints excluded: chain p residue 910 THR Chi-restraints excluded: chain p residue 925 SER Chi-restraints excluded: chain p residue 930 GLN Chi-restraints excluded: chain p residue 935 PHE Chi-restraints excluded: chain p residue 944 THR Chi-restraints excluded: chain p residue 952 GLU Chi-restraints excluded: chain p residue 1006 VAL Chi-restraints excluded: chain p residue 1029 TYR Chi-restraints excluded: chain p residue 1043 ILE Chi-restraints excluded: chain p residue 1051 LEU Chi-restraints excluded: chain p residue 1116 VAL Chi-restraints excluded: chain q residue 15 THR Chi-restraints excluded: chain q residue 243 THR Chi-restraints excluded: chain q residue 259 LEU Chi-restraints excluded: chain r residue 60 VAL Chi-restraints excluded: chain r residue 127 LEU Chi-restraints excluded: chain s residue 12 LYS Chi-restraints excluded: chain s residue 26 TYR Chi-restraints excluded: chain s residue 37 LEU Chi-restraints excluded: chain s residue 132 GLN Chi-restraints excluded: chain s residue 194 ILE Chi-restraints excluded: chain t residue 58 THR Chi-restraints excluded: chain t residue 59 LYS Chi-restraints excluded: chain t residue 79 VAL Chi-restraints excluded: chain t residue 81 VAL Chi-restraints excluded: chain t residue 90 LEU Chi-restraints excluded: chain t residue 91 LEU Chi-restraints excluded: chain t residue 120 VAL Chi-restraints excluded: chain u residue 16 ARG Chi-restraints excluded: chain u residue 24 ASN Chi-restraints excluded: chain u residue 34 VAL Chi-restraints excluded: chain u residue 131 MET Chi-restraints excluded: chain v residue 40 ILE Chi-restraints excluded: chain v residue 43 VAL Chi-restraints excluded: chain v residue 75 TYR Chi-restraints excluded: chain v residue 146 LYS Chi-restraints excluded: chain w residue 69 ILE Chi-restraints excluded: chain w residue 91 HIS Chi-restraints excluded: chain w residue 95 VAL Chi-restraints excluded: chain w residue 109 ARG Chi-restraints excluded: chain x residue 5 VAL Chi-restraints excluded: chain x residue 7 CYS Chi-restraints excluded: chain x residue 14 VAL Chi-restraints excluded: chain x residue 42 ARG Chi-restraints excluded: chain y residue 45 ILE Chi-restraints excluded: chain y residue 48 SER Chi-restraints excluded: chain y residue 65 HIS Chi-restraints excluded: chain y residue 81 TYR Chi-restraints excluded: chain y residue 84 GLN Chi-restraints excluded: chain z residue 26 ASN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1374 random chunks: chunk 810 optimal weight: 1.9990 chunk 1304 optimal weight: 0.5980 chunk 796 optimal weight: 7.9990 chunk 619 optimal weight: 50.0000 chunk 907 optimal weight: 9.9990 chunk 1368 optimal weight: 0.9990 chunk 1259 optimal weight: 0.0980 chunk 1090 optimal weight: 0.0670 chunk 113 optimal weight: 10.0000 chunk 841 optimal weight: 7.9990 chunk 668 optimal weight: 20.0000 overall best weight: 0.7522 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 0 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 225 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 97 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 373 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 590 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 698 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 325 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 710 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 254 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 126 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 904 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 911 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 313 HIS ** o 410 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 439 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 529 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 757 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 56 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 525 ASN ** p 577 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 582 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 650 ASN ** p 717 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 797 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 817 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 968 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 173 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 135 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 28 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.0993 moved from start: 0.6561 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.195 115658 Z= 0.254 Angle : 0.737 59.200 157042 Z= 0.385 Chirality : 0.045 0.981 17584 Planarity : 0.005 0.158 19783 Dihedral : 11.647 179.196 16640 Min Nonbonded Distance : 1.925 Molprobity Statistics. All-atom Clashscore : 16.77 Ramachandran Plot: Outliers : 0.16 % Allowed : 6.38 % Favored : 93.46 % Rotamer: Outliers : 2.34 % Allowed : 18.40 % Favored : 79.26 % Cbeta Deviations : 0.02 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.15 % Twisted General : 0.07 % 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: -0.97 (0.07), residues: 13709 helix: 0.72 (0.07), residues: 5713 sheet: -0.83 (0.13), residues: 1603 loop : -1.90 (0.08), residues: 6393 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.001 TRP E 612 HIS 0.055 0.001 HIS p 577 PHE 0.076 0.002 PHE o 225 TYR 0.034 0.001 TYR p 785 ARG 0.030 0.000 ARG p 613 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27418 Ramachandran restraints generated. 13709 Oldfield, 0 Emsley, 13709 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27418 Ramachandran restraints generated. 13709 Oldfield, 0 Emsley, 13709 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 915 residues out of total 12333 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 280 poor density : 635 time to evaluate : 9.303 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "MET 3 157 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 205 MET cc_start: 0.6063 (ppp) cc_final: 0.5087 (pmm) REVERT: 2 57 MET cc_start: -0.2756 (mtm) cc_final: -0.4270 (ttt) REVERT: 2 252 MET cc_start: -0.0084 (ttm) cc_final: -0.0882 (tpp) REVERT: 3 51 MET cc_start: -0.1599 (mtt) cc_final: -0.2030 (mtt) REVERT: 3 119 MET cc_start: -0.3999 (mmt) cc_final: -0.4437 (mmt) REVERT: 3 147 MET cc_start: 0.0161 (ptm) cc_final: -0.0397 (ptt) REVERT: 3 178 MET cc_start: -0.2117 (ttm) cc_final: -0.5887 (ptt) REVERT: 4 163 MET cc_start: -0.5048 (mtt) cc_final: -0.5343 (mtt) REVERT: 4 228 MET cc_start: -0.2054 (ttt) cc_final: -0.2413 (tmm) REVERT: 4 376 MET cc_start: -0.3564 (mmt) cc_final: -0.4375 (mtt) REVERT: 5 16 MET cc_start: 0.0941 (ttt) cc_final: 0.0266 (ttp) REVERT: 6 327 MET cc_start: -0.2814 (ttt) cc_final: -0.3743 (tpp) REVERT: 6 427 MET cc_start: -0.0517 (ptt) cc_final: -0.0851 (ptt) REVERT: 6 514 MET cc_start: 0.1338 (tpt) cc_final: 0.0481 (tpt) REVERT: 6 528 LYS cc_start: -0.3324 (OUTLIER) cc_final: -0.4015 (tptt) REVERT: 6 534 TYR cc_start: 0.0793 (OUTLIER) cc_final: -0.0035 (t80) REVERT: 6 597 LYS cc_start: 0.0719 (OUTLIER) cc_final: -0.0196 (mmtt) REVERT: 6 670 MET cc_start: 0.0277 (tpt) cc_final: -0.0421 (mmp) REVERT: 6 696 MET cc_start: -0.0924 (ttp) cc_final: -0.2212 (ttt) REVERT: 7 20 GLU cc_start: -0.0569 (OUTLIER) cc_final: -0.1280 (tm-30) REVERT: 7 57 MET cc_start: -0.0473 (mtp) cc_final: -0.1859 (mmt) REVERT: 7 438 MET cc_start: -0.1228 (ptt) cc_final: -0.1630 (mpp) REVERT: 8 189 MET cc_start: -0.3621 (ttt) cc_final: -0.3944 (tpt) REVERT: 9 234 GLU cc_start: -0.1893 (OUTLIER) cc_final: -0.3096 (pt0) REVERT: 9 237 MET cc_start: 0.5376 (OUTLIER) cc_final: 0.4690 (ppp) REVERT: 9 255 MET cc_start: 0.1830 (OUTLIER) cc_final: 0.1228 (ptm) REVERT: A 352 MET cc_start: 0.2344 (pmm) cc_final: 0.1717 (pmm) REVERT: A 500 LEU cc_start: -0.2956 (OUTLIER) cc_final: -0.3511 (tp) REVERT: A 511 LEU cc_start: -0.1064 (OUTLIER) cc_final: -0.1653 (mp) REVERT: A 665 MET cc_start: -0.4346 (mtt) cc_final: -0.5219 (ptp) REVERT: A 757 MET cc_start: 0.0161 (OUTLIER) cc_final: -0.0355 (mmp) REVERT: A 827 MET cc_start: -0.0677 (tpp) cc_final: -0.1331 (tpt) REVERT: A 851 ASP cc_start: -0.3298 (OUTLIER) cc_final: -0.4290 (m-30) REVERT: B 170 MET cc_start: -0.1660 (ptp) cc_final: -0.2744 (tmm) REVERT: B 212 MET cc_start: -0.3539 (mtp) cc_final: -0.5635 (ptm) REVERT: B 362 MET cc_start: -0.1606 (mtt) cc_final: -0.2874 (mtt) REVERT: B 457 MET cc_start: -0.0890 (mmt) cc_final: -0.2444 (tpt) REVERT: B 496 MET cc_start: -0.3546 (mtm) cc_final: -0.4540 (ttp) REVERT: B 614 MET cc_start: -0.2799 (mtt) cc_final: -0.3052 (mtt) REVERT: B 634 MET cc_start: -0.3221 (mtm) cc_final: -0.3919 (mtt) REVERT: B 709 MET cc_start: -0.4210 (ptm) cc_final: -0.6162 (mmm) REVERT: B 757 MET cc_start: -0.4032 (OUTLIER) cc_final: -0.4574 (mmt) REVERT: F 19 MET cc_start: -0.3936 (tpt) cc_final: -0.4377 (tpt) REVERT: F 290 MET cc_start: -0.3523 (mtm) cc_final: -0.4536 (ttp) REVERT: F 340 ILE cc_start: 0.5069 (OUTLIER) cc_final: 0.3172 (mp) REVERT: G 147 ARG cc_start: 0.0181 (OUTLIER) cc_final: -0.3979 (tmt170) REVERT: H 64 MET cc_start: -0.3621 (mtt) cc_final: -0.4154 (mtt) REVERT: H 116 ARG cc_start: -0.1319 (OUTLIER) cc_final: -0.5038 (mmp-170) REVERT: H 117 MET cc_start: -0.1914 (mtt) cc_final: -0.3004 (mpp) REVERT: H 132 LYS cc_start: -0.1962 (OUTLIER) cc_final: -0.4059 (tttt) REVERT: H 194 MET cc_start: -0.4950 (ttt) cc_final: -0.5620 (ttt) REVERT: I 26 MET cc_start: -0.3853 (mmt) cc_final: -0.4874 (mtt) REVERT: J 121 MET cc_start: 0.0337 (mtt) cc_final: -0.0495 (ptt) REVERT: J 176 MET cc_start: 0.0213 (mtt) cc_final: -0.1257 (ptt) REVERT: P 283 TYR cc_start: 0.0706 (t80) cc_final: -0.0802 (t80) REVERT: Q 315 ASN cc_start: 0.5082 (m-40) cc_final: 0.4707 (t0) REVERT: R 107 MET cc_start: 0.2269 (OUTLIER) cc_final: 0.0214 (pmm) REVERT: R 115 MET cc_start: -0.0310 (mmp) cc_final: -0.1371 (mmp) REVERT: R 137 ARG cc_start: -0.0818 (OUTLIER) cc_final: -0.2080 (tpp-160) REVERT: S 29 MET cc_start: 0.0117 (ttt) cc_final: -0.0305 (ttt) REVERT: T 124 TYR cc_start: 0.1799 (t80) cc_final: 0.0763 (m-80) REVERT: T 158 ASN cc_start: -0.0372 (OUTLIER) cc_final: -0.3285 (m-40) REVERT: T 192 GLU cc_start: 0.0109 (OUTLIER) cc_final: -0.0244 (mm-30) REVERT: U 48 MET cc_start: -0.0856 (ttt) cc_final: -0.1938 (tmm) REVERT: V 214 GLU cc_start: -0.2171 (OUTLIER) cc_final: -0.2675 (tm-30) REVERT: V 228 MET cc_start: 0.0722 (ppp) cc_final: 0.0057 (tpt) REVERT: c 73 MET cc_start: -0.3412 (mmm) cc_final: -0.5683 (ttt) REVERT: e 247 MET cc_start: -0.2333 (mtp) cc_final: -0.2647 (mtt) REVERT: e 442 MET cc_start: -0.0947 (ppp) cc_final: -0.1312 (ppp) REVERT: e 528 MET cc_start: -0.1213 (mmt) cc_final: -0.2857 (mmt) REVERT: e 703 MET cc_start: -0.0356 (ttp) cc_final: -0.1970 (mtm) REVERT: f 19 MET cc_start: -0.2236 (mtt) cc_final: -0.2493 (mtt) REVERT: f 290 MET cc_start: -0.2129 (mtt) cc_final: -0.2452 (mmt) REVERT: i 18 MET cc_start: -0.4134 (tpt) cc_final: -0.5001 (tmm) REVERT: i 26 MET cc_start: 0.0185 (mmp) cc_final: -0.2567 (tpt) REVERT: i 39 MET cc_start: -0.1360 (mmp) cc_final: -0.1730 (tpt) REVERT: j 176 MET cc_start: -0.1657 (ptt) cc_final: -0.2075 (ptt) REVERT: m 40 MET cc_start: -0.1985 (mtp) cc_final: -0.2284 (mtt) REVERT: o 34 MET cc_start: -0.3733 (OUTLIER) cc_final: -0.4188 (mmt) REVERT: o 65 ILE cc_start: -0.6776 (OUTLIER) cc_final: -0.7516 (tt) REVERT: o 355 MET cc_start: 0.3388 (ptp) cc_final: 0.2338 (tpt) REVERT: o 361 PHE cc_start: -0.1175 (m-80) cc_final: -0.2582 (m-80) REVERT: o 467 MET cc_start: 0.1121 (mmm) cc_final: 0.0753 (mmt) REVERT: o 514 GLU cc_start: 0.2808 (OUTLIER) cc_final: 0.2576 (tm-30) REVERT: o 552 ASP cc_start: 0.1135 (OUTLIER) cc_final: -0.0555 (p0) REVERT: o 1038 THR cc_start: -0.1833 (OUTLIER) cc_final: -0.3674 (t) REVERT: o 1126 GLU cc_start: 0.5125 (mt-10) cc_final: 0.4750 (mm-30) REVERT: o 1175 ILE cc_start: 0.3653 (OUTLIER) cc_final: 0.3416 (tp) REVERT: o 1309 MET cc_start: 0.5653 (tpt) cc_final: 0.5449 (mmm) REVERT: o 1432 PHE cc_start: 0.7042 (t80) cc_final: 0.6726 (t80) REVERT: p 83 ARG cc_start: -0.2363 (OUTLIER) cc_final: -0.2713 (ptm160) REVERT: p 109 MET cc_start: 0.3543 (mmm) cc_final: 0.3109 (mmt) REVERT: p 120 TYR cc_start: 0.5513 (OUTLIER) cc_final: 0.4948 (m-80) REVERT: p 125 TYR cc_start: 0.1541 (m-80) cc_final: -0.0003 (m-80) REVERT: p 200 MET cc_start: 0.0523 (tpt) cc_final: -0.1429 (pmm) REVERT: p 254 GLN cc_start: 0.3080 (tm-30) cc_final: 0.2877 (tp40) REVERT: p 344 GLN cc_start: 0.1038 (OUTLIER) cc_final: 0.0182 (tp40) REVERT: p 391 LYS cc_start: 0.2534 (mmtt) cc_final: 0.1485 (mtmt) REVERT: p 407 MET cc_start: -0.2150 (OUTLIER) cc_final: -0.3770 (mtm) REVERT: p 605 ARG cc_start: 0.7532 (OUTLIER) cc_final: 0.6736 (ptm160) REVERT: p 612 ILE cc_start: 0.7734 (mt) cc_final: 0.7495 (mp) REVERT: p 638 ARG cc_start: 0.3183 (mmp-170) cc_final: 0.2945 (mmp-170) REVERT: p 653 TRP cc_start: 0.4212 (t-100) cc_final: 0.2446 (t-100) REVERT: p 677 MET cc_start: 0.2132 (OUTLIER) cc_final: 0.1843 (ppp) REVERT: p 796 MET cc_start: 0.1306 (mtt) cc_final: 0.1015 (mtt) REVERT: p 807 ARG cc_start: 0.1044 (OUTLIER) cc_final: -0.1935 (mtp85) REVERT: p 1158 LEU cc_start: 0.4304 (tt) cc_final: 0.3672 (mm) REVERT: s 121 MET cc_start: -0.5206 (ptp) cc_final: -0.6672 (mtt) REVERT: s 202 ARG cc_start: 0.5871 (ttm170) cc_final: 0.5234 (ptp90) REVERT: s 203 TYR cc_start: 0.2830 (t80) cc_final: 0.2485 (t80) REVERT: t 75 MET cc_start: 0.2331 (mtp) cc_final: 0.1328 (ttp) REVERT: u 16 ARG cc_start: -0.0022 (OUTLIER) cc_final: -0.1446 (mpt180) REVERT: u 117 MET cc_start: -0.1212 (mtm) cc_final: -0.4629 (ttp) REVERT: u 164 MET cc_start: 0.2348 (OUTLIER) cc_final: 0.1674 (ppp) REVERT: y 84 GLN cc_start: -0.2657 (OUTLIER) cc_final: -0.3868 (pm20) outliers start: 280 outliers final: 230 residues processed: 861 average time/residue: 1.0121 time to fit residues: 1520.0591 Evaluate side-chains 899 residues out of total 12333 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 267 poor density : 632 time to evaluate : 9.664 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 251 LEU Chi-restraints excluded: chain 0 residue 272 LEU Chi-restraints excluded: chain 1 residue 372 ILE Chi-restraints excluded: chain 1 residue 418 LEU Chi-restraints excluded: chain 2 residue 185 LEU Chi-restraints excluded: chain 2 residue 322 TYR Chi-restraints excluded: chain 4 residue 23 LEU Chi-restraints excluded: chain 4 residue 346 VAL Chi-restraints excluded: chain 4 residue 347 THR Chi-restraints excluded: chain 4 residue 407 VAL Chi-restraints excluded: chain 5 residue 45 VAL Chi-restraints excluded: chain 6 residue 297 PHE Chi-restraints excluded: chain 6 residue 379 LYS Chi-restraints excluded: chain 6 residue 494 MET Chi-restraints excluded: chain 6 residue 528 LYS Chi-restraints excluded: chain 6 residue 534 TYR Chi-restraints excluded: chain 6 residue 597 LYS Chi-restraints excluded: chain 7 residue 11 TYR Chi-restraints excluded: chain 7 residue 20 GLU Chi-restraints excluded: chain 7 residue 49 THR Chi-restraints excluded: chain 7 residue 98 GLU Chi-restraints excluded: chain 7 residue 114 ASN Chi-restraints excluded: chain 7 residue 214 ASP Chi-restraints excluded: chain 7 residue 347 GLN Chi-restraints excluded: chain 7 residue 427 THR Chi-restraints excluded: chain 7 residue 428 ILE Chi-restraints excluded: chain 7 residue 461 LEU Chi-restraints excluded: chain 7 residue 487 ARG Chi-restraints excluded: chain 7 residue 545 MET Chi-restraints excluded: chain 7 residue 597 LEU Chi-restraints excluded: chain 7 residue 709 THR Chi-restraints excluded: chain 7 residue 714 VAL Chi-restraints excluded: chain 8 residue 173 VAL Chi-restraints excluded: chain 8 residue 199 VAL Chi-restraints excluded: chain 8 residue 231 THR Chi-restraints excluded: chain 9 residue 41 LEU Chi-restraints excluded: chain 9 residue 70 VAL Chi-restraints excluded: chain 9 residue 159 ILE Chi-restraints excluded: chain 9 residue 228 MET Chi-restraints excluded: chain 9 residue 234 GLU Chi-restraints excluded: chain 9 residue 237 MET Chi-restraints excluded: chain 9 residue 243 THR Chi-restraints excluded: chain 9 residue 255 MET Chi-restraints excluded: chain A residue 347 ARG Chi-restraints excluded: chain A residue 495 LEU Chi-restraints excluded: chain A residue 500 LEU Chi-restraints excluded: chain A residue 511 LEU Chi-restraints excluded: chain A residue 723 VAL Chi-restraints excluded: chain A residue 757 MET Chi-restraints excluded: chain A residue 848 LEU Chi-restraints excluded: chain A residue 851 ASP Chi-restraints excluded: chain A residue 1052 ARG Chi-restraints excluded: chain B residue 226 THR Chi-restraints excluded: chain B residue 603 LYS Chi-restraints excluded: chain B residue 607 MET Chi-restraints excluded: chain B residue 625 LEU Chi-restraints excluded: chain B residue 640 VAL Chi-restraints excluded: chain B residue 742 MET Chi-restraints excluded: chain B residue 757 MET Chi-restraints excluded: chain D residue 898 VAL Chi-restraints excluded: chain E residue 433 LYS Chi-restraints excluded: chain E residue 513 LEU Chi-restraints excluded: chain E residue 536 LEU Chi-restraints excluded: chain E residue 574 THR Chi-restraints excluded: chain E residue 703 MET Chi-restraints excluded: chain E residue 725 ILE Chi-restraints excluded: chain E residue 731 MET Chi-restraints excluded: chain E residue 734 THR Chi-restraints excluded: chain F residue 12 THR Chi-restraints excluded: chain F residue 39 LEU Chi-restraints excluded: chain F residue 92 ILE Chi-restraints excluded: chain F residue 340 ILE Chi-restraints excluded: chain F residue 417 ARG Chi-restraints excluded: chain G residue 74 MET Chi-restraints excluded: chain G residue 147 ARG Chi-restraints excluded: chain G residue 183 ILE Chi-restraints excluded: chain H residue 116 ARG Chi-restraints excluded: chain H residue 118 VAL Chi-restraints excluded: chain H residue 132 LYS Chi-restraints excluded: chain H residue 135 THR Chi-restraints excluded: chain H residue 142 HIS Chi-restraints excluded: chain H residue 169 VAL Chi-restraints excluded: chain I residue 35 VAL Chi-restraints excluded: chain J residue 211 VAL Chi-restraints excluded: chain P residue 169 VAL Chi-restraints excluded: chain P residue 304 ILE Chi-restraints excluded: chain R residue 41 VAL Chi-restraints excluded: chain R residue 107 MET Chi-restraints excluded: chain R residue 128 ILE Chi-restraints excluded: chain R residue 137 ARG Chi-restraints excluded: chain R residue 157 ASP Chi-restraints excluded: chain R residue 213 ASP Chi-restraints excluded: chain R residue 249 SER Chi-restraints excluded: chain T residue 149 VAL Chi-restraints excluded: chain T residue 151 THR Chi-restraints excluded: chain T residue 158 ASN Chi-restraints excluded: chain T residue 160 GLN Chi-restraints excluded: chain T residue 192 GLU Chi-restraints excluded: chain T residue 206 THR Chi-restraints excluded: chain T residue 212 TYR Chi-restraints excluded: chain T residue 232 THR Chi-restraints excluded: chain U residue 110 MET Chi-restraints excluded: chain U residue 145 PHE Chi-restraints excluded: chain V residue 97 LEU Chi-restraints excluded: chain V residue 104 ASP Chi-restraints excluded: chain V residue 149 LYS Chi-restraints excluded: chain V residue 160 GLN Chi-restraints excluded: chain V residue 166 ILE Chi-restraints excluded: chain V residue 214 GLU Chi-restraints excluded: chain V residue 223 VAL Chi-restraints excluded: chain e residue 451 VAL Chi-restraints excluded: chain e residue 476 VAL Chi-restraints excluded: chain e residue 536 LEU Chi-restraints excluded: chain e residue 574 THR Chi-restraints excluded: chain e residue 606 ASP Chi-restraints excluded: chain e residue 632 CYS Chi-restraints excluded: chain e residue 778 THR Chi-restraints excluded: chain e residue 786 THR Chi-restraints excluded: chain f residue 253 TYR Chi-restraints excluded: chain l residue 83 MET Chi-restraints excluded: chain o residue 17 THR Chi-restraints excluded: chain o residue 34 MET Chi-restraints excluded: chain o residue 65 ILE Chi-restraints excluded: chain o residue 144 VAL Chi-restraints excluded: chain o residue 147 LEU Chi-restraints excluded: chain o residue 187 TYR Chi-restraints excluded: chain o residue 222 HIS Chi-restraints excluded: chain o residue 225 PHE Chi-restraints excluded: chain o residue 238 MET Chi-restraints excluded: chain o residue 242 TYR Chi-restraints excluded: chain o residue 350 VAL Chi-restraints excluded: chain o residue 366 VAL Chi-restraints excluded: chain o residue 368 THR Chi-restraints excluded: chain o residue 463 THR Chi-restraints excluded: chain o residue 483 ARG Chi-restraints excluded: chain o residue 512 ARG Chi-restraints excluded: chain o residue 514 GLU Chi-restraints excluded: chain o residue 552 ASP Chi-restraints excluded: chain o residue 579 ILE Chi-restraints excluded: chain o residue 585 LEU Chi-restraints excluded: chain o residue 607 SER Chi-restraints excluded: chain o residue 618 TYR Chi-restraints excluded: chain o residue 647 THR Chi-restraints excluded: chain o residue 652 LEU Chi-restraints excluded: chain o residue 664 ILE Chi-restraints excluded: chain o residue 687 ILE Chi-restraints excluded: chain o residue 728 THR Chi-restraints excluded: chain o residue 732 THR Chi-restraints excluded: chain o residue 749 ARG Chi-restraints excluded: chain o residue 792 ASN Chi-restraints excluded: chain o residue 805 ARG Chi-restraints excluded: chain o residue 806 THR Chi-restraints excluded: chain o residue 826 SER Chi-restraints excluded: chain o residue 828 LEU Chi-restraints excluded: chain o residue 836 PHE Chi-restraints excluded: chain o residue 859 TYR Chi-restraints excluded: chain o residue 865 ILE Chi-restraints excluded: chain o residue 883 ILE Chi-restraints excluded: chain o residue 908 THR Chi-restraints excluded: chain o residue 1016 LEU Chi-restraints excluded: chain o residue 1017 SER Chi-restraints excluded: chain o residue 1024 ASN Chi-restraints excluded: chain o residue 1029 LEU Chi-restraints excluded: chain o residue 1038 THR Chi-restraints excluded: chain o residue 1082 HIS Chi-restraints excluded: chain o residue 1121 VAL Chi-restraints excluded: chain o residue 1136 THR Chi-restraints excluded: chain o residue 1141 VAL Chi-restraints excluded: chain o residue 1158 LEU Chi-restraints excluded: chain o residue 1175 ILE Chi-restraints excluded: chain o residue 1177 TYR Chi-restraints excluded: chain o residue 1220 HIS Chi-restraints excluded: chain o residue 1336 LEU Chi-restraints excluded: chain o residue 1454 VAL Chi-restraints excluded: chain o residue 1474 LEU Chi-restraints excluded: chain o residue 1475 LEU Chi-restraints excluded: chain p residue 20 ASP Chi-restraints excluded: chain p residue 24 GLU Chi-restraints excluded: chain p residue 27 TRP Chi-restraints excluded: chain p residue 42 GLN Chi-restraints excluded: chain p residue 83 ARG Chi-restraints excluded: chain p residue 88 PHE Chi-restraints excluded: chain p residue 120 TYR Chi-restraints excluded: chain p residue 129 THR Chi-restraints excluded: chain p residue 131 THR Chi-restraints excluded: chain p residue 162 LEU Chi-restraints excluded: chain p residue 170 ASP Chi-restraints excluded: chain p residue 186 ILE Chi-restraints excluded: chain p residue 313 GLU Chi-restraints excluded: chain p residue 330 VAL Chi-restraints excluded: chain p residue 344 GLN Chi-restraints excluded: chain p residue 386 ASP Chi-restraints excluded: chain p residue 407 MET Chi-restraints excluded: chain p residue 455 ASP Chi-restraints excluded: chain p residue 514 THR Chi-restraints excluded: chain p residue 531 TYR Chi-restraints excluded: chain p residue 570 ASN Chi-restraints excluded: chain p residue 590 LEU Chi-restraints excluded: chain p residue 596 ILE Chi-restraints excluded: chain p residue 597 ILE Chi-restraints excluded: chain p residue 605 ARG Chi-restraints excluded: chain p residue 665 ILE Chi-restraints excluded: chain p residue 673 VAL Chi-restraints excluded: chain p residue 677 MET Chi-restraints excluded: chain p residue 687 VAL Chi-restraints excluded: chain p residue 744 MET Chi-restraints excluded: chain p residue 749 HIS Chi-restraints excluded: chain p residue 760 THR Chi-restraints excluded: chain p residue 767 LEU Chi-restraints excluded: chain p residue 778 SER Chi-restraints excluded: chain p residue 785 TYR Chi-restraints excluded: chain p residue 807 ARG Chi-restraints excluded: chain p residue 864 ASP Chi-restraints excluded: chain p residue 865 VAL Chi-restraints excluded: chain p residue 910 THR Chi-restraints excluded: chain p residue 925 SER Chi-restraints excluded: chain p residue 930 GLN Chi-restraints excluded: chain p residue 935 PHE Chi-restraints excluded: chain p residue 952 GLU Chi-restraints excluded: chain p residue 1006 VAL Chi-restraints excluded: chain p residue 1043 ILE Chi-restraints excluded: chain p residue 1051 LEU Chi-restraints excluded: chain p residue 1116 VAL Chi-restraints excluded: chain p residue 1151 MET Chi-restraints excluded: chain p residue 1165 MET Chi-restraints excluded: chain q residue 15 THR Chi-restraints excluded: chain q residue 176 TRP Chi-restraints excluded: chain q residue 239 LEU Chi-restraints excluded: chain q residue 243 THR Chi-restraints excluded: chain q residue 259 LEU Chi-restraints excluded: chain r residue 60 VAL Chi-restraints excluded: chain r residue 127 LEU Chi-restraints excluded: chain s residue 12 LYS Chi-restraints excluded: chain s residue 26 TYR Chi-restraints excluded: chain s residue 37 LEU Chi-restraints excluded: chain s residue 194 ILE Chi-restraints excluded: chain t residue 58 THR Chi-restraints excluded: chain t residue 59 LYS Chi-restraints excluded: chain t residue 79 VAL Chi-restraints excluded: chain t residue 81 VAL Chi-restraints excluded: chain t residue 90 LEU Chi-restraints excluded: chain t residue 91 LEU Chi-restraints excluded: chain t residue 120 VAL Chi-restraints excluded: chain u residue 16 ARG Chi-restraints excluded: chain u residue 24 ASN Chi-restraints excluded: chain u residue 34 VAL Chi-restraints excluded: chain u residue 131 MET Chi-restraints excluded: chain u residue 164 MET Chi-restraints excluded: chain v residue 40 ILE Chi-restraints excluded: chain v residue 43 VAL Chi-restraints excluded: chain v residue 75 TYR Chi-restraints excluded: chain v residue 146 LYS Chi-restraints excluded: chain w residue 69 ILE Chi-restraints excluded: chain w residue 95 VAL Chi-restraints excluded: chain w residue 109 ARG Chi-restraints excluded: chain x residue 5 VAL Chi-restraints excluded: chain x residue 7 CYS Chi-restraints excluded: chain x residue 14 VAL Chi-restraints excluded: chain x residue 42 ARG Chi-restraints excluded: chain y residue 45 ILE Chi-restraints excluded: chain y residue 48 SER Chi-restraints excluded: chain y residue 65 HIS Chi-restraints excluded: chain y residue 81 TYR Chi-restraints excluded: chain y residue 84 GLN Chi-restraints excluded: chain y residue 96 SER Chi-restraints excluded: chain z residue 25 GLU Chi-restraints excluded: chain z residue 26 ASN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1374 random chunks: chunk 865 optimal weight: 10.0000 chunk 1161 optimal weight: 5.9990 chunk 333 optimal weight: 5.9990 chunk 1005 optimal weight: 5.9990 chunk 160 optimal weight: 50.0000 chunk 302 optimal weight: 30.0000 chunk 1091 optimal weight: 4.9990 chunk 456 optimal weight: 9.9990 chunk 1121 optimal weight: 1.9990 chunk 138 optimal weight: 7.9990 chunk 201 optimal weight: 9.9990 overall best weight: 4.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 0 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 225 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 97 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 373 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 590 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 698 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 325 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 710 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 254 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 126 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 904 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 911 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 313 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 410 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 439 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 441 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 529 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 757 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o1182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o1190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 56 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 503 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 525 ASN ** p 577 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 582 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 650 ASN ** p 717 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 797 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 817 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 968 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 173 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 135 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 28 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.5448 r_free = 0.5448 target = 0.284965 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.5395 r_free = 0.5395 target = 0.279377 restraints weight = 324248.294| |-----------------------------------------------------------------------------| r_work (start): 0.5395 rms_B_bonded: 1.71 r_work: 0.5332 rms_B_bonded: 3.01 restraints_weight: 0.5000 r_work (final): 0.5332 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.1786 moved from start: 0.6564 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.195 115658 Z= 0.254 Angle : 0.737 59.166 157042 Z= 0.384 Chirality : 0.045 0.980 17584 Planarity : 0.005 0.158 19783 Dihedral : 11.647 179.196 16640 Min Nonbonded Distance : 1.659 Molprobity Statistics. All-atom Clashscore : 17.28 Ramachandran Plot: Outliers : 0.16 % Allowed : 6.38 % Favored : 93.46 % Rotamer: Outliers : 2.26 % Allowed : 18.51 % Favored : 79.23 % Cbeta Deviations : 0.02 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.15 % Twisted General : 0.07 % 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: -0.97 (0.07), residues: 13709 helix: 0.72 (0.07), residues: 5713 sheet: -0.83 (0.13), residues: 1603 loop : -1.90 (0.08), residues: 6393 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.001 TRP E 612 HIS 0.055 0.001 HIS p 577 PHE 0.076 0.002 PHE o 225 TYR 0.034 0.001 TYR p 785 ARG 0.030 0.000 ARG p 613 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 27087.69 seconds wall clock time: 474 minutes 42.99 seconds (28482.99 seconds total)