Starting phenix.real_space_refine on Mon Apr 15 13:13:43 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7okx_12969/04_2024/7okx_12969_neut.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7okx_12969/04_2024/7okx_12969.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/7okx_12969/04_2024/7okx_12969.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7okx_12969/04_2024/7okx_12969.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7okx_12969/04_2024/7okx_12969_neut.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7okx_12969/04_2024/7okx_12969_neut.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= 0.008 sd= 1.104 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: 7 Type Number sf(0) Gaussians Zn 8 6.06 5 P 79 5.49 5 Mg 1 5.21 5 S 207 5.16 5 C 21720 2.51 5 N 6126 2.21 5 O 6693 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 38": "OE1" <-> "OE2" Residue "A ARG 67": "NH1" <-> "NH2" Residue "A GLU 89": "OE1" <-> "OE2" Residue "A ARG 192": "NH1" <-> "NH2" Residue "A GLU 201": "OE1" <-> "OE2" Residue "A GLU 219": "OE1" <-> "OE2" Residue "A GLU 231": "OE1" <-> "OE2" Residue "A ARG 241": "NH1" <-> "NH2" Residue "A ARG 271": "NH1" <-> "NH2" Residue "A ARG 334": "NH1" <-> "NH2" Residue "A ARG 407": "NH1" <-> "NH2" Residue "A ARG 448": "NH1" <-> "NH2" Residue "A GLU 500": "OE1" <-> "OE2" Residue "A GLU 510": "OE1" <-> "OE2" Residue "A GLU 517": "OE1" <-> "OE2" Residue "A GLU 634": "OE1" <-> "OE2" Residue "A GLU 715": "OE1" <-> "OE2" Residue "A GLU 738": "OE1" <-> "OE2" Residue "A ARG 749": "NH1" <-> "NH2" Residue "A GLU 762": "OE1" <-> "OE2" Residue "A GLU 824": "OE1" <-> "OE2" Residue "A GLU 856": "OE1" <-> "OE2" Residue "A GLU 869": "OE1" <-> "OE2" Residue "A GLU 899": "OE1" <-> "OE2" Residue "A ARG 921": "NH1" <-> "NH2" Residue "A ARG 954": "NH1" <-> "NH2" Residue "A GLU 961": "OE1" <-> "OE2" Residue "A GLU 1011": "OE1" <-> "OE2" Residue "A GLU 1015": "OE1" <-> "OE2" Residue "A ARG 1052": "NH1" <-> "NH2" Residue "A ARG 1053": "NH1" <-> "NH2" Residue "A GLU 1056": "OE1" <-> "OE2" Residue "A GLU 1057": "OE1" <-> "OE2" Residue "A ARG 1059": "NH1" <-> "NH2" Residue "A GLU 1063": "OE1" <-> "OE2" Residue "A GLU 1071": "OE1" <-> "OE2" Residue "A GLU 1162": "OE1" <-> "OE2" Residue "A GLU 1229": "OE1" <-> "OE2" Residue "A ARG 1286": "NH1" <-> "NH2" Residue "A GLU 1327": "OE1" <-> "OE2" Residue "A GLU 1337": "OE1" <-> "OE2" Residue "A GLU 1349": "OE1" <-> "OE2" Residue "A GLU 1364": "OE1" <-> "OE2" Residue "A ARG 1408": "NH1" <-> "NH2" Residue "A GLU 1478": "OE1" <-> "OE2" Residue "B GLU 113": "OE1" <-> "OE2" Residue "B GLU 126": "OE1" <-> "OE2" Residue "B GLU 137": "OE1" <-> "OE2" Residue "B GLU 177": "OE1" <-> "OE2" Residue "B GLU 189": "OE1" <-> "OE2" Residue "B GLU 250": "OE1" <-> "OE2" Residue "B GLU 268": "OE1" <-> "OE2" Residue "B GLU 303": "OE1" <-> "OE2" Residue "B ARG 319": "NH1" <-> "NH2" Residue "B GLU 370": "OE1" <-> "OE2" Residue "B GLU 373": "OE1" <-> "OE2" Residue "B GLU 376": "OE1" <-> "OE2" Residue "B GLU 390": "OE1" <-> "OE2" Residue "B GLU 418": "OE1" <-> "OE2" Residue "B GLU 423": "OE1" <-> "OE2" Residue "B ARG 457": "NH1" <-> "NH2" Residue "B GLU 458": "OE1" <-> "OE2" Residue "B TYR 495": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 593": "OE1" <-> "OE2" Residue "B ARG 685": "NH1" <-> "NH2" Residue "B GLU 688": "OE1" <-> "OE2" Residue "B GLU 724": "OE1" <-> "OE2" Residue "B GLU 748": "OE1" <-> "OE2" Residue "B GLU 774": "OE1" <-> "OE2" Residue "B ARG 845": "NH1" <-> "NH2" Residue "B GLU 848": "OE1" <-> "OE2" Residue "B GLU 868": "OE1" <-> "OE2" Residue "B ARG 875": "NH1" <-> "NH2" Residue "B GLU 893": "OE1" <-> "OE2" Residue "B GLU 895": "OE1" <-> "OE2" Residue "B GLU 903": "OE1" <-> "OE2" Residue "B GLU 904": "OE1" <-> "OE2" Residue "B GLU 907": "OE1" <-> "OE2" Residue "B GLU 977": "OE1" <-> "OE2" Residue "B GLU 1029": "OE1" <-> "OE2" Residue "B GLU 1072": "OE1" <-> "OE2" Residue "B GLU 1153": "OE1" <-> "OE2" Residue "B PHE 1163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 1208": "NH1" <-> "NH2" Residue "B GLU 1238": "OE1" <-> "OE2" Residue "C GLU 62": "OE1" <-> "OE2" Residue "C ARG 86": "NH1" <-> "NH2" Residue "C GLU 96": "OE1" <-> "OE2" Residue "C GLU 100": "OE1" <-> "OE2" Residue "C GLU 201": "OE1" <-> "OE2" Residue "C GLU 210": "OE1" <-> "OE2" Residue "C GLU 215": "OE1" <-> "OE2" Residue "C GLU 227": "OE1" <-> "OE2" Residue "C ARG 228": "NH1" <-> "NH2" Residue "C GLU 242": "OE1" <-> "OE2" Residue "D GLU 98": "OE1" <-> "OE2" Residue "D ARG 119": "NH1" <-> "NH2" Residue "D GLU 148": "OE1" <-> "OE2" Residue "D ARG 180": "NH1" <-> "NH2" Residue "E GLU 32": "OE1" <-> "OE2" Residue "E GLU 50": "OE1" <-> "OE2" Residue "E ARG 54": "NH1" <-> "NH2" Residue "E GLU 97": "OE1" <-> "OE2" Residue "E GLU 198": "OE1" <-> "OE2" Residue "F ARG 64": "NH1" <-> "NH2" Residue "G GLU 8": "OE1" <-> "OE2" Residue "G GLU 116": "OE1" <-> "OE2" Residue "H GLU 66": "OE1" <-> "OE2" Residue "H GLU 74": "OE1" <-> "OE2" Residue "H ARG 84": "NH1" <-> "NH2" Residue "H GLU 89": "OE1" <-> "OE2" Residue "H GLU 136": "OE1" <-> "OE2" Residue "I GLU 47": "OE1" <-> "OE2" Residue "I GLU 93": "OE1" <-> "OE2" Residue "I GLU 125": "OE1" <-> "OE2" Residue "J GLU 57": "OE1" <-> "OE2" Residue "J GLU 66": "OE1" <-> "OE2" Residue "K PHE 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 16": "OE1" <-> "OE2" Residue "K PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 68": "OE1" <-> "OE2" Residue "K GLU 102": "OE1" <-> "OE2" Residue "K GLU 103": "OE1" <-> "OE2" Residue "L GLU 25": "OE1" <-> "OE2" Residue "L ARG 51": "NH1" <-> "NH2" Residue "M ARG 10": "NH1" <-> "NH2" Residue "M GLU 12": "OE1" <-> "OE2" Residue "M GLU 36": "OE1" <-> "OE2" Residue "M ARG 55": "NH1" <-> "NH2" Residue "M ARG 135": "NH1" <-> "NH2" Residue "O TYR 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 49": "OE1" <-> "OE2" Residue "O GLU 57": "OE1" <-> "OE2" Residue "O ARG 112": "NH1" <-> "NH2" Time to flip residues: 0.09s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5288/modules/chem_data/mon_lib" Total number of atoms: 34834 Number of models: 1 Model: "" Number of chains: 24 Chain: "A" Number of atoms: 11149 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1407, 11149 Classifications: {'peptide': 1407} Link IDs: {'PCIS': 2, 'PTRANS': 66, 'TRANS': 1338} Chain breaks: 6 Chain: "B" Number of atoms: 9047 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1131, 9047 Classifications: {'peptide': 1131} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 53, 'TRANS': 1077} Chain breaks: 3 Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'PHE:plan': 1} Unresolved non-hydrogen planarities: 6 Chain: "C" Number of atoms: 2072 Number of conformers: 1 Conformer: "" Number of residues, atoms: 258, 2072 Classifications: {'peptide': 258} Link IDs: {'PTRANS': 15, 'TRANS': 242} Chain breaks: 1 Chain: "D" Number of atoms: 967 Number of conformers: 1 Conformer: "" Number of residues, atoms: 118, 967 Classifications: {'peptide': 118} Link IDs: {'PTRANS': 3, 'TRANS': 114} Chain breaks: 1 Chain: "E" Number of atoms: 1721 Number of conformers: 1 Conformer: "" Number of residues, atoms: 209, 1721 Classifications: {'peptide': 209} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 197} Chain: "F" Number of atoms: 626 Number of conformers: 1 Conformer: "" Number of residues, atoms: 78, 626 Classifications: {'peptide': 78} Link IDs: {'PTRANS': 5, 'TRANS': 72} Chain: "G" Number of atoms: 1347 Number of conformers: 1 Conformer: "" Number of residues, atoms: 171, 1347 Classifications: {'peptide': 171} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 10, 'TRANS': 160} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "H" 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: "I" Number of atoms: 932 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 932 Classifications: {'peptide': 116} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 5, 'TRANS': 110} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 9 Chain: "J" Number of atoms: 524 Number of conformers: 1 Conformer: "" Number of residues, atoms: 66, 524 Classifications: {'peptide': 66} Link IDs: {'PTRANS': 2, 'TRANS': 63} Chain: "K" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 115, 920 Classifications: {'peptide': 115} Link IDs: {'PTRANS': 8, 'TRANS': 106} Chain: "L" Number of atoms: 367 Number of conformers: 1 Conformer: "" Number of residues, atoms: 44, 367 Classifications: {'peptide': 44} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 1, 'TRANS': 42} 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: "M" Number of atoms: 1106 Number of conformers: 1 Conformer: "" Number of residues, atoms: 139, 1106 Classifications: {'peptide': 139} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 5, 'TRANS': 133} Chain breaks: 3 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'PHE:plan': 1} Unresolved non-hydrogen planarities: 6 Chain: "N" Number of atoms: 549 Number of conformers: 1 Conformer: "" Number of residues, atoms: 27, 549 Classifications: {'DNA': 27} Link IDs: {'rna3p': 26} Chain breaks: 1 Chain: "O" Number of atoms: 832 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 832 Classifications: {'peptide': 106} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 7, 'TRANS': 98} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "P" Number of atoms: 279 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 279 Classifications: {'RNA': 13} Modifications used: {'rna2p_pur': 3, 'rna3p_pur': 5, 'rna3p_pyr': 5} Link IDs: {'rna2p': 3, 'rna3p': 9} Chain: "T" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 39, 808 Classifications: {'DNA': 39} Link IDs: {'rna3p': 38} Chain: "Z" Number of atoms: 393 Number of conformers: 1 Conformer: "" Number of residues, atoms: 51, 393 Classifications: {'peptide': 51} Link IDs: {'PTRANS': 1, 'TRANS': 49} Chain: "A" 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: "B" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "C" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "I" 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: "J" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "L" 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 472 SG CYS A 71 106.103 99.804 76.836 1.00 53.97 S ATOM 494 SG CYS A 74 104.893 103.027 78.626 1.00 50.43 S ATOM 541 SG CYS A 81 102.525 100.033 78.289 1.00 45.79 S ATOM 776 SG CYS A 111 87.822 108.132 33.971 1.00 65.63 S ATOM 804 SG CYS A 114 89.564 111.243 34.067 1.00 69.86 S ATOM 1117 SG CYS A 154 85.929 111.065 32.597 1.00 76.79 S ATOM 1144 SG CYS A 184 89.002 109.797 30.629 1.00 79.71 S ATOM 19765 SG CYS B1196 99.435 115.827 69.767 1.00 45.35 S ATOM 19787 SG CYS B1199 98.092 113.011 67.501 1.00 49.68 S ATOM 19902 SG CYS B1214 101.349 112.656 68.755 1.00 52.69 S ATOM 19923 SG CYS B1217 100.621 115.424 66.112 1.00 64.76 S ATOM 20890 SG CYS C 88 82.395 76.781 137.385 1.00 49.61 S ATOM 20903 SG CYS C 90 84.974 75.524 134.794 1.00 55.35 S ATOM 20938 SG CYS C 94 83.811 73.444 137.704 1.00 41.65 S ATOM 20960 SG CYS C 97 81.493 74.130 134.702 1.00 37.01 S ATOM 28729 SG CYS I 86 18.615 53.504 55.419 1.00 62.37 S ATOM 28753 SG CYS I 89 18.378 49.699 56.023 1.00 69.05 S ATOM 28957 SG CYS I 114 21.189 51.820 57.576 1.00 51.27 S ATOM 28992 SG CYS I 119 20.976 50.987 53.799 1.00 64.00 S ATOM 28177 SG CYS I 17 46.660 59.906 20.796 1.00 35.13 S ATOM 28201 SG CYS I 20 50.523 60.814 21.919 1.00 34.24 S ATOM 28352 SG CYS I 39 47.946 63.095 21.328 1.00 45.53 S ATOM 28377 SG CYS I 42 49.189 60.611 18.185 1.00 49.82 S ATOM 29102 SG CYS J 7 56.418 66.434 118.021 1.00 15.25 S ATOM 29126 SG CYS J 10 55.558 67.580 121.529 1.00 15.23 S ATOM 29390 SG CYS J 44 52.838 67.603 118.701 1.00 20.26 S ATOM 29396 SG CYS J 45 54.038 64.549 120.540 1.00 21.78 S ATOM 30533 SG CYS L 19 91.731 48.028 99.479 1.00 49.50 S ATOM 30552 SG CYS L 22 92.122 45.106 101.750 1.00 53.06 S ATOM 30663 SG CYS L 36 95.088 46.200 99.877 1.00 57.01 S ATOM 30689 SG CYS L 39 92.267 44.551 97.931 1.00 56.16 S Time building chain proxies: 17.45, per 1000 atoms: 0.50 Number of scatterers: 34834 At special positions: 0 Unit cell: (158.55, 171.15, 160.65, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) Zn 8 29.99 S 207 16.00 P 79 15.00 Mg 1 11.99 O 6693 8.00 N 6126 7.00 C 21720 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 12.78 Conformation dependent library (CDL) restraints added in 5.8 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN A2002 " pdb="ZN ZN A2002 " - pdb=" NE2 HIS A 84 " pdb="ZN ZN A2002 " - pdb=" SG CYS A 81 " pdb="ZN ZN A2002 " - pdb=" SG CYS A 74 " pdb="ZN ZN A2002 " - pdb=" SG CYS A 71 " pdb=" ZN A2003 " pdb="ZN ZN A2003 " - pdb=" SG CYS A 114 " pdb="ZN ZN A2003 " - pdb=" SG CYS A 111 " pdb="ZN ZN A2003 " - pdb=" SG CYS A 154 " pdb="ZN ZN A2003 " - pdb=" SG CYS A 184 " pdb=" ZN B2000 " pdb="ZN ZN B2000 " - pdb=" SG CYS B1199 " pdb="ZN ZN B2000 " - pdb=" SG CYS B1214 " pdb="ZN ZN B2000 " - pdb=" SG CYS B1196 " pdb="ZN ZN B2000 " - pdb=" SG CYS B1217 " pdb=" ZN C 301 " pdb="ZN ZN C 301 " - pdb=" SG CYS C 94 " pdb="ZN ZN C 301 " - pdb=" SG CYS C 90 " pdb="ZN ZN C 301 " - pdb=" SG CYS C 88 " pdb="ZN ZN C 301 " - pdb=" SG CYS C 97 " pdb=" ZN I 201 " pdb="ZN ZN I 201 " - pdb=" SG CYS I 119 " pdb="ZN ZN I 201 " - pdb=" SG CYS I 89 " pdb="ZN ZN I 201 " - pdb=" SG CYS I 86 " pdb="ZN ZN I 201 " - pdb=" SG CYS I 114 " pdb=" ZN I 202 " pdb="ZN ZN I 202 " - pdb=" SG CYS I 39 " pdb="ZN ZN I 202 " - pdb=" SG CYS I 17 " pdb="ZN ZN I 202 " - pdb=" SG CYS I 42 " pdb="ZN ZN I 202 " - pdb=" SG CYS I 20 " pdb=" ZN J 101 " pdb="ZN ZN J 101 " - pdb=" SG CYS J 10 " pdb="ZN ZN J 101 " - pdb=" SG CYS J 45 " pdb="ZN ZN J 101 " - pdb=" SG CYS J 44 " pdb="ZN ZN J 101 " - pdb=" SG CYS J 7 " pdb=" ZN L 101 " pdb="ZN ZN L 101 " - pdb=" SG CYS L 22 " pdb="ZN ZN L 101 " - pdb=" SG CYS L 36 " pdb="ZN ZN L 101 " - pdb=" SG CYS L 19 " pdb="ZN ZN L 101 " - pdb=" SG CYS L 39 " Number of angles added : 45 8198 Ramachandran restraints generated. 4099 Oldfield, 0 Emsley, 4099 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 7816 Finding SS restraints... Secondary structure from input PDB file: 146 helices and 49 sheets defined 36.7% alpha, 20.1% beta 27 base pairs and 55 stacking pairs defined. Time for finding SS restraints: 11.92 Creating SS restraints... Processing helix chain 'A' and resid 27 through 35 Processing helix chain 'A' and resid 59 through 63 removed outlier: 3.683A pdb=" N GLY A 63 " --> pdb=" O PRO A 60 " (cutoff:3.500A) Processing helix chain 'A' and resid 99 through 108 Processing helix chain 'A' and resid 123 through 133 Processing helix chain 'A' and resid 136 through 149 Processing helix chain 'A' and resid 217 through 227 removed outlier: 3.594A pdb=" N ARG A 227 " --> pdb=" O GLU A 223 " (cutoff:3.500A) Processing helix chain 'A' and resid 229 through 236 removed outlier: 3.600A pdb=" N VAL A 235 " --> pdb=" O GLU A 231 " (cutoff:3.500A) Processing helix chain 'A' and resid 244 through 247 Processing helix chain 'A' and resid 274 through 296 removed outlier: 3.571A pdb=" N ASN A 296 " --> pdb=" O ARG A 292 " (cutoff:3.500A) Processing helix chain 'A' and resid 299 through 319 removed outlier: 3.579A pdb=" N VAL A 318 " --> pdb=" O VAL A 314 " (cutoff:3.500A) Processing helix chain 'A' and resid 338 through 344 Processing helix chain 'A' and resid 348 through 354 Processing helix chain 'A' and resid 381 through 386 Processing helix chain 'A' and resid 398 through 409 Processing helix chain 'A' and resid 430 through 432 No H-bonds generated for 'chain 'A' and resid 430 through 432' Processing helix chain 'A' and resid 465 through 467 No H-bonds generated for 'chain 'A' and resid 465 through 467' Processing helix chain 'A' and resid 488 through 493 removed outlier: 3.502A pdb=" N TYR A 492 " --> pdb=" O VAL A 488 " (cutoff:3.500A) Processing helix chain 'A' and resid 508 through 519 Processing helix chain 'A' and resid 521 through 525 Processing helix chain 'A' and resid 538 through 549 Processing helix chain 'A' and resid 556 through 565 Processing helix chain 'A' and resid 588 through 596 Processing helix chain 'A' and resid 641 through 646 Processing helix chain 'A' and resid 651 through 661 Processing helix chain 'A' and resid 661 through 684 removed outlier: 3.520A pdb=" N ASN A 678 " --> pdb=" O THR A 674 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N LEU A 681 " --> pdb=" O ASN A 677 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ILE A 682 " --> pdb=" O ASN A 678 " (cutoff:3.500A) Processing helix chain 'A' and resid 688 through 692 Processing helix chain 'A' and resid 695 through 722 Processing helix chain 'A' and resid 732 through 759 removed outlier: 3.581A pdb=" N SER A 759 " --> pdb=" O SER A 755 " (cutoff:3.500A) Processing helix chain 'A' and resid 764 through 772 removed outlier: 3.708A pdb=" N SER A 772 " --> pdb=" O SER A 768 " (cutoff:3.500A) Processing helix chain 'A' and resid 777 through 786 Processing helix chain 'A' and resid 832 through 869 removed outlier: 3.704A pdb=" N GLU A 845 " --> pdb=" O MET A 841 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N GLY A 846 " --> pdb=" O GLY A 842 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N LEU A 847 " --> pdb=" O GLY A 843 " (cutoff:3.500A) removed outlier: 4.881A pdb=" N ALA A 855 " --> pdb=" O ALA A 851 " (cutoff:3.500A) removed outlier: 4.359A pdb=" N GLU A 856 " --> pdb=" O VAL A 852 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N MET A 868 " --> pdb=" O LEU A 864 " (cutoff:3.500A) Processing helix chain 'A' and resid 890 through 894 Processing helix chain 'A' and resid 912 through 921 removed outlier: 3.510A pdb=" N ARG A 921 " --> pdb=" O GLU A 917 " (cutoff:3.500A) Processing helix chain 'A' and resid 926 through 934 removed outlier: 4.222A pdb=" N ARG A 932 " --> pdb=" O ARG A 928 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR A 933 " --> pdb=" O ALA A 929 " (cutoff:3.500A) Processing helix chain 'A' and resid 935 through 944 removed outlier: 3.728A pdb=" N ASP A 941 " --> pdb=" O ASP A 937 " (cutoff:3.500A) Processing helix chain 'A' and resid 945 through 970 Processing helix chain 'A' and resid 982 through 994 Processing helix chain 'A' and resid 1005 through 1017 Processing helix chain 'A' and resid 1027 through 1038 Processing helix chain 'A' and resid 1038 through 1049 Processing helix chain 'A' and resid 1052 through 1057 Processing helix chain 'A' and resid 1061 through 1080 Processing helix chain 'A' and resid 1086 through 1097 Processing helix chain 'A' and resid 1098 through 1102 removed outlier: 3.537A pdb=" N MET A1102 " --> pdb=" O ALA A1099 " (cutoff:3.500A) Processing helix chain 'A' and resid 1120 through 1129 Processing helix chain 'A' and resid 1144 through 1149 removed outlier: 3.594A pdb=" N SER A1147 " --> pdb=" O LEU A1144 " (cutoff:3.500A) Processing helix chain 'A' and resid 1154 through 1162 Processing helix chain 'A' and resid 1189 through 1197 Processing helix chain 'A' and resid 1217 through 1223 removed outlier: 3.644A pdb=" N ASP A1223 " --> pdb=" O LYS A1219 " (cutoff:3.500A) Processing helix chain 'A' and resid 1227 through 1240 Processing helix chain 'A' and resid 1280 through 1294 Processing helix chain 'A' and resid 1342 through 1348 Processing helix chain 'A' and resid 1361 through 1369 removed outlier: 3.670A pdb=" N ILE A1365 " --> pdb=" O ASP A1361 " (cutoff:3.500A) Processing helix chain 'A' and resid 1370 through 1389 removed outlier: 4.504A pdb=" N ASP A1389 " --> pdb=" O VAL A1385 " (cutoff:3.500A) Processing helix chain 'A' and resid 1394 through 1406 removed outlier: 3.900A pdb=" N LEU A1398 " --> pdb=" O ASN A1394 " (cutoff:3.500A) Processing helix chain 'A' and resid 1415 through 1420 Processing helix chain 'A' and resid 1425 through 1433 removed outlier: 3.636A pdb=" N PHE A1432 " --> pdb=" O MET A1428 " (cutoff:3.500A) Processing helix chain 'A' and resid 1434 through 1446 Processing helix chain 'A' and resid 1453 through 1460 removed outlier: 3.844A pdb=" N ASN A1457 " --> pdb=" O GLY A1453 " (cutoff:3.500A) Processing helix chain 'A' and resid 1466 through 1469 Processing helix chain 'A' and resid 1479 through 1483 removed outlier: 3.837A pdb=" N TYR A1482 " --> pdb=" O LYS A1479 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N GLY A1483 " --> pdb=" O CYS A1480 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1479 through 1483' Processing helix chain 'B' and resid 95 through 97 No H-bonds generated for 'chain 'B' and resid 95 through 97' Processing helix chain 'B' and resid 98 through 114 removed outlier: 3.857A pdb=" N TRP B 104 " --> pdb=" O GLN B 100 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ILE B 105 " --> pdb=" O GLU B 101 " (cutoff:3.500A) Processing helix chain 'B' and resid 117 through 130 removed outlier: 3.803A pdb=" N SER B 123 " --> pdb=" O GLN B 119 " (cutoff:3.500A) Processing helix chain 'B' and resid 130 through 139 Processing helix chain 'B' and resid 186 through 193 Processing helix chain 'B' and resid 244 through 251 Processing helix chain 'B' and resid 346 through 353 Processing helix chain 'B' and resid 357 through 366 Processing helix chain 'B' and resid 371 through 378 removed outlier: 4.086A pdb=" N MET B 377 " --> pdb=" O GLU B 373 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N VAL B 378 " --> pdb=" O MET B 374 " (cutoff:3.500A) Processing helix chain 'B' and resid 378 through 385 Processing helix chain 'B' and resid 390 through 400 Processing helix chain 'B' and resid 408 through 423 Processing helix chain 'B' and resid 425 through 429 removed outlier: 3.592A pdb=" N VAL B 428 " --> pdb=" O LEU B 425 " (cutoff:3.500A) Processing helix chain 'B' and resid 434 through 454 Processing helix chain 'B' and resid 464 through 466 No H-bonds generated for 'chain 'B' and resid 464 through 466' Processing helix chain 'B' and resid 472 through 502 removed outlier: 3.770A pdb=" N GLY B 483 " --> pdb=" O PHE B 479 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ASP B 501 " --> pdb=" O GLN B 497 " (cutoff:3.500A) removed outlier: 4.444A pdb=" N ARG B 502 " --> pdb=" O LYS B 498 " (cutoff:3.500A) Processing helix chain 'B' and resid 514 through 528 removed outlier: 3.513A pdb=" N SER B 518 " --> pdb=" O THR B 514 " (cutoff:3.500A) Processing helix chain 'B' and resid 551 through 560 Processing helix chain 'B' and resid 573 through 577 Processing helix chain 'B' and resid 579 through 583 Processing helix chain 'B' and resid 615 through 625 removed outlier: 3.793A pdb=" N GLU B 624 " --> pdb=" O GLU B 620 " (cutoff:3.500A) Processing helix chain 'B' and resid 631 through 633 No H-bonds generated for 'chain 'B' and resid 631 through 633' Processing helix chain 'B' and resid 634 through 638 removed outlier: 3.855A pdb=" N ILE B 638 " --> pdb=" O PRO B 635 " (cutoff:3.500A) Processing helix chain 'B' and resid 656 through 670 Processing helix chain 'B' and resid 713 through 721 removed outlier: 3.512A pdb=" N ILE B 717 " --> pdb=" O LYS B 713 " (cutoff:3.500A) Processing helix chain 'B' and resid 722 through 727 removed outlier: 3.640A pdb=" N ASN B 727 " --> pdb=" O ARG B 723 " (cutoff:3.500A) Processing helix chain 'B' and resid 729 through 736 Processing helix chain 'B' and resid 744 through 748 removed outlier: 3.588A pdb=" N GLU B 748 " --> pdb=" O THR B 744 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 744 through 748' Processing helix chain 'B' and resid 755 through 760 Processing helix chain 'B' and resid 776 through 781 removed outlier: 3.757A pdb=" N ILE B 780 " --> pdb=" O PRO B 777 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU B 781 " --> pdb=" O SER B 778 " (cutoff:3.500A) Processing helix chain 'B' and resid 790 through 794 removed outlier: 3.580A pdb=" N ASN B 794 " --> pdb=" O PRO B 791 " (cutoff:3.500A) Processing helix chain 'B' and resid 795 through 806 Processing helix chain 'B' and resid 838 through 843 removed outlier: 3.755A pdb=" N GLU B 842 " --> pdb=" O ARG B 839 " (cutoff:3.500A) Processing helix chain 'B' and resid 875 through 880 Processing helix chain 'B' and resid 921 through 925 removed outlier: 4.004A pdb=" N LYS B 924 " --> pdb=" O ILE B 921 " (cutoff:3.500A) Processing helix chain 'B' and resid 1046 through 1049 Processing helix chain 'B' and resid 1054 through 1071 removed outlier: 3.912A pdb=" N LEU B1058 " --> pdb=" O THR B1054 " (cutoff:3.500A) Processing helix chain 'B' and resid 1084 through 1094 Processing helix chain 'B' and resid 1154 through 1158 removed outlier: 3.622A pdb=" N ARG B1157 " --> pdb=" O GLY B1154 " (cutoff:3.500A) Processing helix chain 'B' and resid 1164 through 1175 Processing helix chain 'B' and resid 1176 through 1185 Processing helix chain 'B' and resid 1229 through 1241 Processing helix chain 'C' and resid 27 through 41 removed outlier: 3.568A pdb=" N ILE C 39 " --> pdb=" O ARG C 35 " (cutoff:3.500A) Processing helix chain 'C' and resid 60 through 70 Processing helix chain 'C' and resid 118 through 120 No H-bonds generated for 'chain 'C' and resid 118 through 120' Processing helix chain 'C' and resid 129 through 133 Processing helix chain 'C' and resid 173 through 177 Processing helix chain 'C' and resid 199 through 203 Processing helix chain 'C' and resid 240 through 270 removed outlier: 3.593A pdb=" N VAL C 245 " --> pdb=" O PRO C 241 " (cutoff:3.500A) Processing helix chain 'D' and resid 65 through 69 Processing helix chain 'D' and resid 79 through 84 Processing helix chain 'D' and resid 84 through 92 Processing helix chain 'D' and resid 100 through 113 Processing helix chain 'D' and resid 118 through 132 removed outlier: 3.878A pdb=" N LYS D 132 " --> pdb=" O LEU D 128 " (cutoff:3.500A) Processing helix chain 'D' and resid 151 through 157 Processing helix chain 'D' and resid 158 through 161 removed outlier: 3.522A pdb=" N GLU D 161 " --> pdb=" O PRO D 158 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 158 through 161' Processing helix chain 'D' and resid 167 through 180 Processing helix chain 'E' and resid 3 through 24 removed outlier: 3.553A pdb=" N TYR E 8 " --> pdb=" O GLU E 4 " (cutoff:3.500A) Processing helix chain 'E' and resid 29 through 34 Processing helix chain 'E' and resid 36 through 44 Processing helix chain 'E' and resid 83 through 98 Processing helix chain 'E' and resid 111 through 121 Processing helix chain 'E' and resid 138 through 142 Processing helix chain 'E' and resid 152 through 163 Processing helix chain 'E' and resid 166 through 170 removed outlier: 3.698A pdb=" N LEU E 170 " --> pdb=" O GLU E 167 " (cutoff:3.500A) Processing helix chain 'E' and resid 177 through 184 Processing helix chain 'F' and resid 58 through 75 Processing helix chain 'F' and resid 88 through 99 Processing helix chain 'F' and resid 121 through 123 No H-bonds generated for 'chain 'F' and resid 121 through 123' Processing helix chain 'G' and resid 14 through 18 Processing helix chain 'G' and resid 21 through 35 removed outlier: 3.643A pdb=" N VAL G 26 " --> pdb=" O LEU G 22 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS G 27 " --> pdb=" O LEU G 23 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N THR G 32 " --> pdb=" O GLN G 28 " (cutoff:3.500A) Processing helix chain 'G' and resid 114 through 118 removed outlier: 3.591A pdb=" N GLU G 118 " --> pdb=" O SER G 115 " (cutoff:3.500A) Processing helix chain 'H' and resid 83 through 88 removed outlier: 3.690A pdb=" N ASP H 86 " --> pdb=" O SER H 83 " (cutoff:3.500A) Processing helix chain 'H' and resid 130 through 132 No H-bonds generated for 'chain 'H' and resid 130 through 132' Processing helix chain 'I' and resid 69 through 75 removed outlier: 3.573A pdb=" N VAL I 72 " --> pdb=" O ILE I 69 " (cutoff:3.500A) Processing helix chain 'J' and resid 17 through 27 Processing helix chain 'J' and resid 30 through 38 Processing helix chain 'J' and resid 42 through 51 removed outlier: 3.754A pdb=" N MET J 48 " --> pdb=" O CYS J 44 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N LEU J 49 " --> pdb=" O CYS J 45 " (cutoff:3.500A) Processing helix chain 'J' and resid 55 through 60 Processing helix chain 'K' and resid 5 through 10 removed outlier: 3.753A pdb=" N SER K 9 " --> pdb=" O ALA K 6 " (cutoff:3.500A) Processing helix chain 'K' and resid 39 through 52 removed outlier: 4.001A pdb=" N ILE K 45 " --> pdb=" O THR K 41 " (cutoff:3.500A) Processing helix chain 'K' and resid 82 through 115 Processing helix chain 'M' and resid 35 through 48 removed outlier: 3.600A pdb=" N HIS M 48 " --> pdb=" O THR M 44 " (cutoff:3.500A) Processing helix chain 'M' and resid 127 through 146 removed outlier: 4.231A pdb=" N TYR M 131 " --> pdb=" O THR M 127 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N GLN M 132 " --> pdb=" O ASN M 128 " (cutoff:3.500A) Processing helix chain 'O' and resid 19 through 23 removed outlier: 3.543A pdb=" N PHE O 22 " --> pdb=" O GLY O 19 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 1448 through 1449 Processing sheet with id=AA2, first strand: chain 'A' and resid 47 through 48 removed outlier: 3.703A pdb=" N ARG A 51 " --> pdb=" O GLU A 48 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 86 through 95 removed outlier: 6.772A pdb=" N THR A 251 " --> pdb=" O LEU A 90 " (cutoff:3.500A) removed outlier: 10.541A pdb=" N LYS A 92 " --> pdb=" O ILE A 249 " (cutoff:3.500A) removed outlier: 10.468A pdb=" N ILE A 249 " --> pdb=" O LYS A 92 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 190 through 194 removed outlier: 3.587A pdb=" N GLU A 201 " --> pdb=" O ARG A 190 " (cutoff:3.500A) removed outlier: 4.457A pdb=" N LEU A 198 " --> pdb=" O LEU A 216 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 357 through 359 removed outlier: 3.585A pdb=" N LEU B1161 " --> pdb=" O VAL A 359 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 1137 through 1139 removed outlier: 5.913A pdb=" N VAL A 378 " --> pdb=" O ARG A 475 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 389 through 393 removed outlier: 6.587A pdb=" N LYS A 445 " --> pdb=" O ILE A 419 " (cutoff:3.500A) removed outlier: 4.504A pdb=" N ILE A 419 " --> pdb=" O LYS A 445 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N GLU A 447 " --> pdb=" O LYS A 417 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 554 through 555 Processing sheet with id=AA9, first strand: chain 'A' and resid 579 through 581 removed outlier: 6.347A pdb=" N VAL H 91 " --> pdb=" O LEU A 580 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N PHE H 56 " --> pdb=" O ILE H 9 " (cutoff:3.500A) removed outlier: 4.632A pdb=" N ILE H 9 " --> pdb=" O PHE H 56 " (cutoff:3.500A) removed outlier: 6.917A pdb=" N LEU H 58 " --> pdb=" O GLU H 7 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N GLU H 7 " --> pdb=" O LEU H 58 " (cutoff:3.500A) removed outlier: 6.449A pdb=" N ILE H 60 " --> pdb=" O LEU H 5 " (cutoff:3.500A) removed outlier: 5.367A pdb=" N VAL H 12 " --> pdb=" O GLU H 31 " (cutoff:3.500A) removed outlier: 6.378A pdb=" N GLU H 31 " --> pdb=" O VAL H 12 " (cutoff:3.500A) removed outlier: 5.050A pdb=" N LEU H 122 " --> pdb=" O ASP H 42 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ARG H 111 " --> pdb=" O GLY H 101 " (cutoff:3.500A) removed outlier: 4.537A pdb=" N GLY H 101 " --> pdb=" O ARG H 111 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N SER H 113 " --> pdb=" O ILE H 99 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N ILE H 99 " --> pdb=" O SER H 113 " (cutoff:3.500A) removed outlier: 6.545A pdb=" N TYR H 115 " --> pdb=" O TYR H 97 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 602 through 605 removed outlier: 6.657A pdb=" N VAL A 629 " --> pdb=" O ILE A 636 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 789 through 790 Processing sheet with id=AB3, first strand: chain 'A' and resid 872 through 873 Processing sheet with id=AB4, first strand: chain 'A' and resid 902 through 905 Processing sheet with id=AB5, first strand: chain 'A' and resid 1307 through 1310 removed outlier: 3.935A pdb=" N LEU A1139 " --> pdb=" O THR A1338 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'A' and resid 1164 through 1165 removed outlier: 6.897A pdb=" N THR A1164 " --> pdb=" O LEU A1298 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'A' and resid 1243 through 1248 removed outlier: 4.116A pdb=" N ASN A1248 " --> pdb=" O VAL A1256 " (cutoff:3.500A) removed outlier: 4.337A pdb=" N VAL A1256 " --> pdb=" O ASN A1248 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N LEU A1255 " --> pdb=" O LEU A1216 " (cutoff:3.500A) removed outlier: 4.722A pdb=" N ILE A1261 " --> pdb=" O TRP A1210 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N TRP A1210 " --> pdb=" O ILE A1261 " (cutoff:3.500A) removed outlier: 8.327A pdb=" N ALA A1171 " --> pdb=" O LYS I 57 " (cutoff:3.500A) removed outlier: 5.348A pdb=" N LYS I 57 " --> pdb=" O ALA A1171 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N THR A1173 " --> pdb=" O VAL I 55 " (cutoff:3.500A) removed outlier: 4.662A pdb=" N VAL I 55 " --> pdb=" O THR A1173 " (cutoff:3.500A) removed outlier: 6.459A pdb=" N ILE A1175 " --> pdb=" O ILE I 53 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'A' and resid 1319 through 1322 Processing sheet with id=AB9, first strand: chain 'A' and resid 1408 through 1409 removed outlier: 4.120A pdb=" N GLN E 174 " --> pdb=" O GLY A1409 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'D' and resid 72 through 73 removed outlier: 4.480A pdb=" N GLU D 72 " --> pdb=" O HIS G 4 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'F' and resid 115 through 119 removed outlier: 5.109A pdb=" N LEU A1473 " --> pdb=" O ILE G 59 " (cutoff:3.500A) removed outlier: 4.726A pdb=" N GLY G 57 " --> pdb=" O LEU A1475 " (cutoff:3.500A) removed outlier: 6.611A pdb=" N ASN G 53 " --> pdb=" O PRO G 69 " (cutoff:3.500A) removed outlier: 6.944A pdb=" N LYS G 71 " --> pdb=" O ILE G 51 " (cutoff:3.500A) removed outlier: 5.022A pdb=" N ILE G 51 " --> pdb=" O LYS G 71 " (cutoff:3.500A) removed outlier: 6.730A pdb=" N LYS G 73 " --> pdb=" O THR G 49 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA G 47 " --> pdb=" O ILE G 75 " (cutoff:3.500A) removed outlier: 6.632A pdb=" N PHE G 77 " --> pdb=" O VAL G 45 " (cutoff:3.500A) removed outlier: 5.419A pdb=" N VAL G 45 " --> pdb=" O PHE G 77 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'B' and resid 142 through 144 removed outlier: 4.488A pdb=" N ASP B 204 " --> pdb=" O GLU B 166 " (cutoff:3.500A) removed outlier: 4.669A pdb=" N ILE B 168 " --> pdb=" O TYR B 202 " (cutoff:3.500A) removed outlier: 6.765A pdb=" N TYR B 202 " --> pdb=" O ILE B 168 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N LEU B 170 " --> pdb=" O PRO B 200 " (cutoff:3.500A) removed outlier: 6.633A pdb=" N ALA B 199 " --> pdb=" O GLY B 227 " (cutoff:3.500A) removed outlier: 6.767A pdb=" N GLY B 227 " --> pdb=" O ALA B 199 " (cutoff:3.500A) removed outlier: 7.399A pdb=" N LEU B 201 " --> pdb=" O PHE B 225 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N PHE B 225 " --> pdb=" O LEU B 201 " (cutoff:3.500A) removed outlier: 5.288A pdb=" N VAL B 203 " --> pdb=" O LYS B 223 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'B' and resid 174 through 176 Processing sheet with id=AC5, first strand: chain 'B' and resid 262 through 264 Processing sheet with id=AC6, first strand: chain 'B' and resid 468 through 471 removed outlier: 6.413A pdb=" N ALA B 273 " --> pdb=" O ASN B 563 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'B' and resid 282 through 285 removed outlier: 3.650A pdb=" N TYR B 294 " --> pdb=" O MET B 316 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N TRP B 313 " --> pdb=" O THR B 336 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'B' and resid 608 through 609 Processing sheet with id=AC9, first strand: chain 'B' and resid 608 through 609 Processing sheet with id=AD1, first strand: chain 'B' and resid 628 through 629 removed outlier: 5.495A pdb=" N TRP B 650 " --> pdb=" O VAL B 646 " (cutoff:3.500A) removed outlier: 6.698A pdb=" N VAL B 646 " --> pdb=" O TRP B 650 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N GLY B 652 " --> pdb=" O ILE B 644 " (cutoff:3.500A) removed outlier: 6.547A pdb=" N LYS B 643 " --> pdb=" O ILE B 689 " (cutoff:3.500A) removed outlier: 7.732A pdb=" N ILE B 691 " --> pdb=" O LYS B 643 " (cutoff:3.500A) removed outlier: 6.255A pdb=" N PHE B 645 " --> pdb=" O ILE B 691 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'B' and resid 824 through 828 removed outlier: 4.103A pdb=" N LYS B 994 " --> pdb=" O GLU B 895 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N PHE B 995 " --> pdb=" O VAL B 986 " (cutoff:3.500A) removed outlier: 4.652A pdb=" N VAL B 986 " --> pdb=" O PHE B 995 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N LYS B 997 " --> pdb=" O VAL B 984 " (cutoff:3.500A) removed outlier: 4.505A pdb=" N VAL B 984 " --> pdb=" O LYS B 997 " (cutoff:3.500A) removed outlier: 6.589A pdb=" N ARG B 999 " --> pdb=" O ASP B 982 " (cutoff:3.500A) removed outlier: 6.337A pdb=" N VAL B1003 " --> pdb=" O THR B 978 " (cutoff:3.500A) removed outlier: 8.831A pdb=" N THR B 978 " --> pdb=" O VAL B1003 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'B' and resid 824 through 828 removed outlier: 4.103A pdb=" N LYS B 994 " --> pdb=" O GLU B 895 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N PHE B 995 " --> pdb=" O VAL B 986 " (cutoff:3.500A) removed outlier: 4.652A pdb=" N VAL B 986 " --> pdb=" O PHE B 995 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N LYS B 997 " --> pdb=" O VAL B 984 " (cutoff:3.500A) removed outlier: 4.505A pdb=" N VAL B 984 " --> pdb=" O LYS B 997 " (cutoff:3.500A) removed outlier: 6.589A pdb=" N ARG B 999 " --> pdb=" O ASP B 982 " (cutoff:3.500A) removed outlier: 6.337A pdb=" N VAL B1003 " --> pdb=" O THR B 978 " (cutoff:3.500A) removed outlier: 8.831A pdb=" N THR B 978 " --> pdb=" O VAL B1003 " (cutoff:3.500A) removed outlier: 5.379A pdb=" N VAL B 984 " --> pdb=" O LYS L 46 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'B' and resid 836 through 837 Processing sheet with id=AD5, first strand: chain 'B' and resid 1102 through 1103 removed outlier: 7.081A pdb=" N VAL B 871 " --> pdb=" O GLY B1023 " (cutoff:3.500A) removed outlier: 6.063A pdb=" N GLN B1025 " --> pdb=" O VAL B 871 " (cutoff:3.500A) removed outlier: 6.696A pdb=" N MET B 873 " --> pdb=" O GLN B1025 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N PHE B1119 " --> pdb=" O ILE B 859 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'B' and resid 897 through 898 removed outlier: 4.942A pdb=" N GLU B 903 " --> pdb=" O THR B 949 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N THR B 949 " --> pdb=" O GLU B 903 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N GLN B 915 " --> pdb=" O ASP B 968 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'B' and resid 942 through 944 removed outlier: 7.415A pdb=" N THR B 971 " --> pdb=" O ILE B 943 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'B' and resid 1192 through 1196 Processing sheet with id=AD9, first strand: chain 'B' and resid 1204 through 1206 Processing sheet with id=AE1, first strand: chain 'C' and resid 8 through 15 removed outlier: 5.838A pdb=" N VAL C 9 " --> pdb=" O GLU C 24 " (cutoff:3.500A) removed outlier: 7.137A pdb=" N GLU C 24 " --> pdb=" O VAL C 9 " (cutoff:3.500A) removed outlier: 5.462A pdb=" N ILE C 11 " --> pdb=" O ILE C 22 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N ILE C 22 " --> pdb=" O ILE C 11 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N ASN C 18 " --> pdb=" O THR C 15 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N ARG C 228 " --> pdb=" O TYR C 186 " (cutoff:3.500A) removed outlier: 4.861A pdb=" N TYR C 186 " --> pdb=" O ARG C 228 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N TYR C 230 " --> pdb=" O PHE C 184 " (cutoff:3.500A) removed outlier: 4.214A pdb=" N PHE C 184 " --> pdb=" O TYR C 230 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ASN C 232 " --> pdb=" O VAL C 182 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N VAL C 182 " --> pdb=" O ASN C 232 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLU C 234 " --> pdb=" O ALA C 180 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'C' and resid 121 through 122 removed outlier: 6.985A pdb=" N ARG C 162 " --> pdb=" O ILE C 52 " (cutoff:3.500A) removed outlier: 5.258A pdb=" N ILE C 52 " --> pdb=" O ARG C 162 " (cutoff:3.500A) removed outlier: 7.310A pdb=" N TYR C 164 " --> pdb=" O VAL C 50 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL C 50 " --> pdb=" O TYR C 164 " (cutoff:3.500A) removed outlier: 6.993A pdb=" N LYS C 166 " --> pdb=" O ASP C 48 " (cutoff:3.500A) removed outlier: 6.009A pdb=" N ASP C 48 " --> pdb=" O LYS C 166 " (cutoff:3.500A) removed outlier: 6.525A pdb=" N GLY C 168 " --> pdb=" O ALA C 46 " (cutoff:3.500A) removed outlier: 6.320A pdb=" N ALA C 46 " --> pdb=" O GLY C 168 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'C' and resid 113 through 116 Processing sheet with id=AE4, first strand: chain 'E' and resid 60 through 63 removed outlier: 4.049A pdb=" N ARG E 101 " --> pdb=" O GLN E 71 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'E' and resid 81 through 82 Processing sheet with id=AE6, first strand: chain 'G' and resid 84 through 92 removed outlier: 3.729A pdb=" N VAL G 88 " --> pdb=" O GLU G 100 " (cutoff:3.500A) removed outlier: 6.504A pdb=" N PHE G 98 " --> pdb=" O THR G 90 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N VAL G 92 " --> pdb=" O GLY G 96 " (cutoff:3.500A) removed outlier: 6.597A pdb=" N GLY G 96 " --> pdb=" O VAL G 92 " (cutoff:3.500A) removed outlier: 4.755A pdb=" N SER G 105 " --> pdb=" O ILE G 157 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLY G 161 " --> pdb=" O PHE G 107 " (cutoff:3.500A) removed outlier: 5.561A pdb=" N SER G 109 " --> pdb=" O GLY G 161 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N SER G 162 " --> pdb=" O ILE G 147 " (cutoff:3.500A) removed outlier: 5.647A pdb=" N ILE G 147 " --> pdb=" O SER G 162 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'G' and resid 128 through 129 Processing sheet with id=AE8, first strand: chain 'I' and resid 24 through 29 Processing sheet with id=AE9, first strand: chain 'I' and resid 80 through 81 Processing sheet with id=AF1, first strand: chain 'K' and resid 19 through 22 Processing sheet with id=AF2, first strand: chain 'M' and resid 57 through 58 removed outlier: 6.471A pdb=" N ARG O 17 " --> pdb=" O LEU O 99 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'M' and resid 112 through 117 removed outlier: 6.964A pdb=" N CYS M 99 " --> pdb=" O LEU M 115 " (cutoff:3.500A) removed outlier: 4.756A pdb=" N PHE M 117 " --> pdb=" O PHE M 97 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N PHE M 97 " --> pdb=" O PHE M 117 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ILE O 33 " --> pdb=" O ASP M 98 " (cutoff:3.500A) removed outlier: 7.234A pdb=" N PHE O 30 " --> pdb=" O SER O 104 " (cutoff:3.500A) removed outlier: 8.431A pdb=" N ILE O 106 " --> pdb=" O PHE O 30 " (cutoff:3.500A) removed outlier: 6.281A pdb=" N THR O 32 " --> pdb=" O ILE O 106 " (cutoff:3.500A) removed outlier: 7.517A pdb=" N VAL O 108 " --> pdb=" O THR O 32 " (cutoff:3.500A) removed outlier: 6.067A pdb=" N ARG O 34 " --> pdb=" O VAL O 108 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N LYS O 110 " --> pdb=" O ARG O 34 " (cutoff:3.500A) removed outlier: 7.969A pdb=" N ASP O 36 " --> pdb=" O LYS O 110 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N VAL O 74 " --> pdb=" O THR O 111 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'Z' and resid 742 through 746 removed outlier: 3.691A pdb=" N ASP Z 726 " --> pdb=" O ARG Z 733 " (cutoff:3.500A) removed outlier: 6.465A pdb=" N GLU Z 735 " --> pdb=" O VAL Z 724 " (cutoff:3.500A) removed outlier: 5.607A pdb=" N VAL Z 724 " --> pdb=" O GLU Z 735 " (cutoff:3.500A) 1385 hydrogen bonds defined for protein. 3828 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 64 hydrogen bonds 128 hydrogen bond angles 0 basepair planarities 27 basepair parallelities 55 stacking parallelities Total time for adding SS restraints: 18.64 Time building geometry restraints manager: 13.94 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.19 - 1.32: 5741 1.32 - 1.44: 9352 1.44 - 1.57: 20067 1.57 - 1.69: 156 1.69 - 1.82: 324 Bond restraints: 35640 Sorted by residual: bond pdb=" C PRO J 64 " pdb=" O PRO J 64 " ideal model delta sigma weight residual 1.234 1.192 0.041 1.14e-02 7.69e+03 1.30e+01 bond pdb=" CG LEU B 480 " pdb=" CD1 LEU B 480 " ideal model delta sigma weight residual 1.521 1.429 0.092 3.30e-02 9.18e+02 7.79e+00 bond pdb=" N VAL A 538 " pdb=" CA VAL A 538 " ideal model delta sigma weight residual 1.457 1.488 -0.031 1.11e-02 8.12e+03 7.72e+00 bond pdb=" N LEU J 65 " pdb=" CA LEU J 65 " ideal model delta sigma weight residual 1.459 1.487 -0.028 1.21e-02 6.83e+03 5.24e+00 bond pdb=" N ILE A 537 " pdb=" CA ILE A 537 " ideal model delta sigma weight residual 1.458 1.485 -0.027 1.20e-02 6.94e+03 4.99e+00 ... (remaining 35635 not shown) Histogram of bond angle deviations from ideal: 97.50 - 104.82: 949 104.82 - 112.14: 17467 112.14 - 119.45: 12200 119.45 - 126.77: 17241 126.77 - 134.09: 613 Bond angle restraints: 48470 Sorted by residual: angle pdb=" C CYS I 20 " pdb=" N ASN I 21 " pdb=" CA ASN I 21 " ideal model delta sigma weight residual 122.74 130.20 -7.46 1.44e+00 4.82e-01 2.69e+01 angle pdb=" CA TYR M 131 " pdb=" CB TYR M 131 " pdb=" CG TYR M 131 " ideal model delta sigma weight residual 113.90 121.29 -7.39 1.80e+00 3.09e-01 1.68e+01 angle pdb=" N ARG A1286 " pdb=" CA ARG A1286 " pdb=" C ARG A1286 " ideal model delta sigma weight residual 111.82 107.28 4.54 1.16e+00 7.43e-01 1.53e+01 angle pdb=" CB LYS H 36 " pdb=" CG LYS H 36 " pdb=" CD LYS H 36 " ideal model delta sigma weight residual 111.30 120.10 -8.80 2.30e+00 1.89e-01 1.47e+01 angle pdb=" N ASN I 21 " pdb=" CA ASN I 21 " pdb=" C ASN I 21 " ideal model delta sigma weight residual 112.58 107.96 4.62 1.22e+00 6.72e-01 1.43e+01 ... (remaining 48465 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 34.96: 20934 34.96 - 69.91: 684 69.91 - 104.87: 65 104.87 - 139.82: 0 139.82 - 174.78: 1 Dihedral angle restraints: 21684 sinusoidal: 9603 harmonic: 12081 Sorted by residual: dihedral pdb=" CA ASN G 124 " pdb=" C ASN G 124 " pdb=" N PRO G 125 " pdb=" CA PRO G 125 " ideal model delta harmonic sigma weight residual 180.00 140.84 39.16 0 5.00e+00 4.00e-02 6.13e+01 dihedral pdb=" CA MET G 117 " pdb=" C MET G 117 " pdb=" N GLU G 118 " pdb=" CA GLU G 118 " ideal model delta harmonic sigma weight residual -180.00 -148.86 -31.14 0 5.00e+00 4.00e-02 3.88e+01 dihedral pdb=" CA ASN G 122 " pdb=" C ASN G 122 " pdb=" N SER G 123 " pdb=" CA SER G 123 " ideal model delta harmonic sigma weight residual 180.00 150.09 29.91 0 5.00e+00 4.00e-02 3.58e+01 ... (remaining 21681 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.103: 5116 0.103 - 0.206: 303 0.206 - 0.309: 7 0.309 - 0.411: 2 0.411 - 0.514: 1 Chirality restraints: 5429 Sorted by residual: chirality pdb=" CB ILE A 621 " pdb=" CA ILE A 621 " pdb=" CG1 ILE A 621 " pdb=" CG2 ILE A 621 " both_signs ideal model delta sigma weight residual False 2.64 2.13 0.51 2.00e-01 2.50e+01 6.61e+00 chirality pdb=" CG LEU A 831 " pdb=" CB LEU A 831 " pdb=" CD1 LEU A 831 " pdb=" CD2 LEU A 831 " both_signs ideal model delta sigma weight residual False -2.59 -2.18 -0.41 2.00e-01 2.50e+01 4.22e+00 chirality pdb=" CB ILE G 147 " pdb=" CA ILE G 147 " pdb=" CG1 ILE G 147 " pdb=" CG2 ILE G 147 " both_signs ideal model delta sigma weight residual False 2.64 2.26 0.39 2.00e-01 2.50e+01 3.74e+00 ... (remaining 5426 not shown) Planarity restraints: 6007 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TYR B 829 " -0.025 2.00e-02 2.50e+03 2.13e-02 9.10e+00 pdb=" CG TYR B 829 " 0.052 2.00e-02 2.50e+03 pdb=" CD1 TYR B 829 " -0.015 2.00e-02 2.50e+03 pdb=" CD2 TYR B 829 " -0.001 2.00e-02 2.50e+03 pdb=" CE1 TYR B 829 " 0.002 2.00e-02 2.50e+03 pdb=" CE2 TYR B 829 " -0.011 2.00e-02 2.50e+03 pdb=" CZ TYR B 829 " -0.001 2.00e-02 2.50e+03 pdb=" OH TYR B 829 " -0.001 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA TYR M 131 " -0.014 2.00e-02 2.50e+03 2.91e-02 8.44e+00 pdb=" C TYR M 131 " 0.050 2.00e-02 2.50e+03 pdb=" O TYR M 131 " -0.019 2.00e-02 2.50e+03 pdb=" N GLN M 132 " -0.017 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB PHE A 112 " -0.020 2.00e-02 2.50e+03 2.17e-02 8.24e+00 pdb=" CG PHE A 112 " 0.051 2.00e-02 2.50e+03 pdb=" CD1 PHE A 112 " -0.010 2.00e-02 2.50e+03 pdb=" CD2 PHE A 112 " -0.014 2.00e-02 2.50e+03 pdb=" CE1 PHE A 112 " -0.005 2.00e-02 2.50e+03 pdb=" CE2 PHE A 112 " -0.001 2.00e-02 2.50e+03 pdb=" CZ PHE A 112 " 0.000 2.00e-02 2.50e+03 ... (remaining 6004 not shown) Histogram of nonbonded interaction distances: 2.09 - 2.65: 525 2.65 - 3.22: 29965 3.22 - 3.78: 56819 3.78 - 4.34: 81115 4.34 - 4.90: 130220 Nonbonded interactions: 298644 Sorted by model distance: nonbonded pdb=" OD1 ASP A 497 " pdb="MG MG A2001 " model vdw 2.093 2.170 nonbonded pdb=" ND1 HIS O 31 " pdb=" OG SER O 104 " model vdw 2.097 2.520 nonbonded pdb=" O3' A P 46 " pdb="MG MG A2001 " model vdw 2.106 2.170 nonbonded pdb=" OD1 ASP A 495 " pdb="MG MG A2001 " model vdw 2.107 2.170 nonbonded pdb=" OG SER B 938 " pdb=" OE2 GLU Z 735 " model vdw 2.213 2.440 ... (remaining 298639 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.650 Set stop_for_unknowns flag: 0.010 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.020 Extract box with map and model: 7.830 Check model and map are aligned: 0.480 Set scattering table: 0.320 Process input model: 106.260 Find NCS groups from input model: 0.870 Set up NCS constraints: 0.120 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: 0.000 Load rotamer database and sin/cos tables:2.760 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 120.320 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7932 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 : 0.005 0.092 35640 Z= 0.292 Angle : 0.750 10.784 48470 Z= 0.419 Chirality : 0.051 0.514 5429 Planarity : 0.006 0.064 6007 Dihedral : 16.562 174.779 13868 Min Nonbonded Distance : 2.093 Molprobity Statistics. All-atom Clashscore : 5.70 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.68 % Favored : 97.32 % Rotamer: Outliers : 0.03 % Allowed : 0.46 % Favored : 99.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.02 % Cis-general : 0.00 % Twisted Proline : 0.51 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.33 (0.12), residues: 4099 helix: -0.84 (0.13), residues: 1369 sheet: -1.07 (0.19), residues: 696 loop : -0.69 (0.13), residues: 2034 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP B 530 HIS 0.013 0.001 HIS B 464 PHE 0.051 0.002 PHE A 112 TYR 0.052 0.002 TYR B 829 ARG 0.029 0.001 ARG I 103 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8198 Ramachandran restraints generated. 4099 Oldfield, 0 Emsley, 4099 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8198 Ramachandran restraints generated. 4099 Oldfield, 0 Emsley, 4099 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 556 residues out of total 3686 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 555 time to evaluate : 4.022 Fit side-chains revert: symmetry clash REVERT: A 220 ARG cc_start: 0.7290 (tpt-90) cc_final: 0.7046 (tpt-90) REVERT: A 407 ARG cc_start: 0.8026 (ttp80) cc_final: 0.7738 (ttp80) REVERT: A 524 MET cc_start: 0.8108 (mmp) cc_final: 0.7860 (mmm) REVERT: A 918 LYS cc_start: 0.8606 (tmtt) cc_final: 0.8340 (tptm) REVERT: B 465 TYR cc_start: 0.8393 (OUTLIER) cc_final: 0.8152 (m-80) REVERT: B 471 ASP cc_start: 0.7976 (m-30) cc_final: 0.7753 (m-30) REVERT: B 484 MET cc_start: 0.7864 (mmt) cc_final: 0.7567 (mmt) REVERT: B 497 GLN cc_start: 0.7825 (tp40) cc_final: 0.7478 (tp40) REVERT: B 868 GLU cc_start: 0.7691 (mm-30) cc_final: 0.7470 (mm-30) REVERT: B 869 ASP cc_start: 0.7703 (m-30) cc_final: 0.7265 (m-30) REVERT: B 967 ARG cc_start: 0.7672 (ptm-80) cc_final: 0.7416 (ptt90) REVERT: B 1242 MET cc_start: 0.8765 (mtp) cc_final: 0.8551 (mtp) REVERT: C 154 ARG cc_start: 0.8369 (ttt-90) cc_final: 0.8038 (ttt-90) REVERT: D 66 LYS cc_start: 0.7071 (tppp) cc_final: 0.6838 (ttmt) REVERT: E 172 ARG cc_start: 0.8069 (mtt90) cc_final: 0.7823 (mtt90) REVERT: H 37 MET cc_start: 0.8277 (mmt) cc_final: 0.7589 (mmt) outliers start: 1 outliers final: 0 residues processed: 555 average time/residue: 0.5465 time to fit residues: 473.2675 Evaluate side-chains 483 residues out of total 3686 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 482 time to evaluate : 4.325 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 465 TYR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 413 random chunks: chunk 348 optimal weight: 8.9990 chunk 313 optimal weight: 0.0980 chunk 173 optimal weight: 6.9990 chunk 106 optimal weight: 4.9990 chunk 211 optimal weight: 7.9990 chunk 167 optimal weight: 3.9990 chunk 323 optimal weight: 0.6980 chunk 125 optimal weight: 7.9990 chunk 196 optimal weight: 7.9990 chunk 240 optimal weight: 5.9990 chunk 375 optimal weight: 4.9990 overall best weight: 2.9586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 295 GLN A 441 GLN A1422 GLN B 221 HIS B 727 ASN C 217 GLN C 232 ASN D 80 HIS D 177 GLN ** I 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 45 GLN O 92 HIS Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8001 moved from start: 0.0981 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.051 35640 Z= 0.375 Angle : 0.590 9.696 48470 Z= 0.310 Chirality : 0.046 0.242 5429 Planarity : 0.005 0.051 6007 Dihedral : 13.194 176.292 5466 Min Nonbonded Distance : 1.948 Molprobity Statistics. All-atom Clashscore : 8.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.61 % Favored : 97.39 % Rotamer: Outliers : 0.92 % Allowed : 6.53 % Favored : 92.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.02 % Cis-general : 0.00 % Twisted Proline : 0.51 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.63 (0.13), residues: 4099 helix: 0.07 (0.14), residues: 1391 sheet: -1.09 (0.18), residues: 731 loop : -0.35 (0.14), residues: 1977 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP A1192 HIS 0.005 0.001 HIS K 69 PHE 0.025 0.002 PHE A 458 TYR 0.022 0.002 TYR B 829 ARG 0.006 0.000 ARG C 126 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8198 Ramachandran restraints generated. 4099 Oldfield, 0 Emsley, 4099 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8198 Ramachandran restraints generated. 4099 Oldfield, 0 Emsley, 4099 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 516 residues out of total 3686 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 34 poor density : 482 time to evaluate : 4.101 Fit side-chains revert: symmetry clash REVERT: A 532 ARG cc_start: 0.8543 (ptt90) cc_final: 0.8216 (ptt90) REVERT: A 540 ASP cc_start: 0.8141 (m-30) cc_final: 0.7730 (m-30) REVERT: A 1302 GLU cc_start: 0.8270 (mp0) cc_final: 0.8059 (mp0) REVERT: B 471 ASP cc_start: 0.7968 (m-30) cc_final: 0.7735 (m-30) REVERT: B 868 GLU cc_start: 0.7752 (mm-30) cc_final: 0.7522 (mm-30) REVERT: B 869 ASP cc_start: 0.7627 (m-30) cc_final: 0.7257 (m-30) REVERT: B 967 ARG cc_start: 0.7631 (ptm-80) cc_final: 0.7368 (ptt90) REVERT: B 1228 MET cc_start: 0.8627 (ptt) cc_final: 0.8354 (ptt) REVERT: E 108 GLN cc_start: 0.7288 (tm-30) cc_final: 0.7043 (tm-30) REVERT: E 172 ARG cc_start: 0.7951 (mtt90) cc_final: 0.7682 (mtt90) REVERT: H 111 ARG cc_start: 0.8577 (mmm160) cc_final: 0.8366 (mtp-110) REVERT: H 146 LYS cc_start: 0.8611 (OUTLIER) cc_final: 0.8182 (ttpt) REVERT: I 93 GLU cc_start: 0.7862 (tt0) cc_final: 0.7651 (tt0) REVERT: O 36 ASP cc_start: 0.7675 (p0) cc_final: 0.7375 (p0) outliers start: 34 outliers final: 24 residues processed: 498 average time/residue: 0.5431 time to fit residues: 427.2525 Evaluate side-chains 484 residues out of total 3686 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 459 time to evaluate : 4.077 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 250 VAL Chi-restraints excluded: chain A residue 307 VAL Chi-restraints excluded: chain A residue 309 LEU Chi-restraints excluded: chain A residue 321 GLU Chi-restraints excluded: chain A residue 400 ASP Chi-restraints excluded: chain A residue 905 ASN Chi-restraints excluded: chain A residue 1288 ILE Chi-restraints excluded: chain B residue 301 CYS Chi-restraints excluded: chain B residue 396 ASN Chi-restraints excluded: chain B residue 757 ASP Chi-restraints excluded: chain B residue 1156 SER Chi-restraints excluded: chain D residue 149 THR Chi-restraints excluded: chain F residue 52 ILE Chi-restraints excluded: chain G residue 76 VAL Chi-restraints excluded: chain G residue 151 ARG Chi-restraints excluded: chain H residue 23 ASP Chi-restraints excluded: chain H residue 45 ILE Chi-restraints excluded: chain H residue 113 SER Chi-restraints excluded: chain H residue 146 LYS Chi-restraints excluded: chain I residue 35 LEU Chi-restraints excluded: chain I residue 71 ASP Chi-restraints excluded: chain L residue 18 ILE Chi-restraints excluded: chain M residue 39 ILE Chi-restraints excluded: chain M residue 44 THR Chi-restraints excluded: chain M residue 98 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 413 random chunks: chunk 208 optimal weight: 0.7980 chunk 116 optimal weight: 10.0000 chunk 312 optimal weight: 6.9990 chunk 255 optimal weight: 1.9990 chunk 103 optimal weight: 0.9980 chunk 375 optimal weight: 6.9990 chunk 405 optimal weight: 20.0000 chunk 334 optimal weight: 5.9990 chunk 372 optimal weight: 10.0000 chunk 128 optimal weight: 4.9990 chunk 301 optimal weight: 8.9990 overall best weight: 2.9586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 221 HIS B 727 ASN C 66 HIS E 168 ASN H 131 ASN I 45 GLN M 72 ASN O 14 HIS Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8013 moved from start: 0.1264 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.051 35640 Z= 0.373 Angle : 0.571 8.872 48470 Z= 0.299 Chirality : 0.046 0.209 5429 Planarity : 0.004 0.054 6007 Dihedral : 13.045 177.351 5464 Min Nonbonded Distance : 1.937 Molprobity Statistics. All-atom Clashscore : 8.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.68 % Favored : 97.32 % Rotamer: Outliers : 1.41 % Allowed : 9.36 % Favored : 89.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.02 % Cis-general : 0.00 % Twisted Proline : 0.51 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.36 (0.13), residues: 4099 helix: 0.44 (0.14), residues: 1393 sheet: -0.95 (0.19), residues: 732 loop : -0.32 (0.14), residues: 1974 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP B 104 HIS 0.006 0.001 HIS K 69 PHE 0.020 0.002 PHE D 64 TYR 0.021 0.002 TYR B 237 ARG 0.005 0.000 ARG A 220 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8198 Ramachandran restraints generated. 4099 Oldfield, 0 Emsley, 4099 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8198 Ramachandran restraints generated. 4099 Oldfield, 0 Emsley, 4099 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 546 residues out of total 3686 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 52 poor density : 494 time to evaluate : 3.963 Fit side-chains REVERT: A 112 PHE cc_start: 0.8624 (t80) cc_final: 0.8212 (t80) REVERT: A 532 ARG cc_start: 0.8568 (ptt90) cc_final: 0.8185 (ptt90) REVERT: A 540 ASP cc_start: 0.8188 (m-30) cc_final: 0.7836 (m-30) REVERT: B 471 ASP cc_start: 0.7944 (m-30) cc_final: 0.7672 (m-30) REVERT: B 868 GLU cc_start: 0.7727 (mm-30) cc_final: 0.7518 (mm-30) REVERT: B 869 ASP cc_start: 0.7611 (m-30) cc_final: 0.7218 (m-30) REVERT: B 903 GLU cc_start: 0.7287 (tt0) cc_final: 0.6735 (tt0) REVERT: B 967 ARG cc_start: 0.7627 (ptm-80) cc_final: 0.7335 (ptt90) REVERT: E 108 GLN cc_start: 0.7370 (tm-30) cc_final: 0.6983 (tm-30) REVERT: E 172 ARG cc_start: 0.7952 (mtt90) cc_final: 0.7681 (mtt90) REVERT: H 9 ILE cc_start: 0.9253 (mm) cc_final: 0.9036 (mm) REVERT: H 111 ARG cc_start: 0.8602 (mmm160) cc_final: 0.8396 (mtp-110) REVERT: I 93 GLU cc_start: 0.7870 (tt0) cc_final: 0.7616 (tt0) REVERT: O 16 LEU cc_start: 0.9038 (OUTLIER) cc_final: 0.8754 (tt) REVERT: O 36 ASP cc_start: 0.7726 (p0) cc_final: 0.7432 (p0) REVERT: O 49 GLU cc_start: 0.7485 (tt0) cc_final: 0.7253 (tt0) outliers start: 52 outliers final: 37 residues processed: 522 average time/residue: 0.5412 time to fit residues: 445.0958 Evaluate side-chains 514 residues out of total 3686 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 38 poor density : 476 time to evaluate : 4.475 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 250 VAL Chi-restraints excluded: chain A residue 307 VAL Chi-restraints excluded: chain A residue 309 LEU Chi-restraints excluded: chain A residue 400 ASP Chi-restraints excluded: chain A residue 733 LEU Chi-restraints excluded: chain A residue 905 ASN Chi-restraints excluded: chain A residue 1288 ILE Chi-restraints excluded: chain B residue 301 CYS Chi-restraints excluded: chain B residue 396 ASN Chi-restraints excluded: chain B residue 465 TYR Chi-restraints excluded: chain B residue 515 ARG Chi-restraints excluded: chain B residue 757 ASP Chi-restraints excluded: chain B residue 761 GLU Chi-restraints excluded: chain B residue 978 THR Chi-restraints excluded: chain B residue 1156 SER Chi-restraints excluded: chain B residue 1213 GLU Chi-restraints excluded: chain D residue 149 THR Chi-restraints excluded: chain G residue 39 THR Chi-restraints excluded: chain G residue 45 VAL Chi-restraints excluded: chain G residue 76 VAL Chi-restraints excluded: chain G residue 145 LEU Chi-restraints excluded: chain G residue 151 ARG Chi-restraints excluded: chain H residue 23 ASP Chi-restraints excluded: chain H residue 45 ILE Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 113 SER Chi-restraints excluded: chain I residue 35 LEU Chi-restraints excluded: chain I residue 101 SER Chi-restraints excluded: chain L residue 18 ILE Chi-restraints excluded: chain M residue 27 ILE Chi-restraints excluded: chain M residue 39 ILE Chi-restraints excluded: chain M residue 44 THR Chi-restraints excluded: chain M residue 98 ASP Chi-restraints excluded: chain M residue 111 GLN Chi-restraints excluded: chain O residue 16 LEU Chi-restraints excluded: chain O residue 72 MET Chi-restraints excluded: chain O residue 85 ASP Chi-restraints excluded: chain O residue 89 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 413 random chunks: chunk 371 optimal weight: 4.9990 chunk 282 optimal weight: 0.6980 chunk 194 optimal weight: 4.9990 chunk 41 optimal weight: 1.9990 chunk 179 optimal weight: 0.6980 chunk 252 optimal weight: 8.9990 chunk 377 optimal weight: 1.9990 chunk 399 optimal weight: 0.9990 chunk 197 optimal weight: 1.9990 chunk 357 optimal weight: 8.9990 chunk 107 optimal weight: 0.8980 overall best weight: 1.0584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1236 ASN B 221 HIS B 727 ASN C 260 GLN M 72 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7962 moved from start: 0.1308 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 35640 Z= 0.180 Angle : 0.491 8.476 48470 Z= 0.259 Chirality : 0.042 0.164 5429 Planarity : 0.004 0.050 6007 Dihedral : 12.896 174.012 5464 Min Nonbonded Distance : 2.006 Molprobity Statistics. All-atom Clashscore : 8.63 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.59 % Favored : 97.41 % Rotamer: Outliers : 1.50 % Allowed : 10.39 % Favored : 88.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.02 % Cis-general : 0.00 % Twisted Proline : 0.51 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.06 (0.13), residues: 4099 helix: 0.93 (0.14), residues: 1382 sheet: -0.77 (0.19), residues: 696 loop : -0.17 (0.14), residues: 2021 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A1192 HIS 0.005 0.001 HIS K 69 PHE 0.011 0.001 PHE O 37 TYR 0.018 0.001 TYR B 237 ARG 0.008 0.000 ARG A 220 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8198 Ramachandran restraints generated. 4099 Oldfield, 0 Emsley, 4099 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8198 Ramachandran restraints generated. 4099 Oldfield, 0 Emsley, 4099 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 569 residues out of total 3686 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 55 poor density : 514 time to evaluate : 3.789 Fit side-chains revert: symmetry clash REVERT: A 532 ARG cc_start: 0.8552 (ptt90) cc_final: 0.8115 (ptt90) REVERT: A 540 ASP cc_start: 0.8128 (m-30) cc_final: 0.7742 (m-30) REVERT: A 769 MET cc_start: 0.8976 (mtm) cc_final: 0.8758 (mtm) REVERT: A 918 LYS cc_start: 0.8606 (tmtt) cc_final: 0.8390 (tptm) REVERT: B 383 ASP cc_start: 0.7135 (m-30) cc_final: 0.6934 (m-30) REVERT: B 471 ASP cc_start: 0.7892 (m-30) cc_final: 0.7677 (m-30) REVERT: B 869 ASP cc_start: 0.7663 (m-30) cc_final: 0.7283 (m-30) REVERT: B 903 GLU cc_start: 0.7278 (tt0) cc_final: 0.6670 (tt0) REVERT: B 967 ARG cc_start: 0.7598 (ptm-80) cc_final: 0.7349 (ptt90) REVERT: B 1218 ARG cc_start: 0.7185 (mtm180) cc_final: 0.6959 (mtp-110) REVERT: C 154 ARG cc_start: 0.8289 (ttt-90) cc_final: 0.7940 (ttt-90) REVERT: E 108 GLN cc_start: 0.7319 (tm-30) cc_final: 0.6982 (tm-30) REVERT: G 17 TYR cc_start: 0.8927 (m-80) cc_final: 0.8649 (m-80) REVERT: H 9 ILE cc_start: 0.9254 (mm) cc_final: 0.9004 (mm) REVERT: H 111 ARG cc_start: 0.8568 (mmm160) cc_final: 0.8170 (mtp-110) REVERT: I 93 GLU cc_start: 0.7767 (tt0) cc_final: 0.7458 (tt0) REVERT: O 36 ASP cc_start: 0.7669 (p0) cc_final: 0.7296 (p0) REVERT: O 49 GLU cc_start: 0.7425 (tt0) cc_final: 0.7194 (tt0) outliers start: 55 outliers final: 36 residues processed: 550 average time/residue: 0.5597 time to fit residues: 487.0403 Evaluate side-chains 515 residues out of total 3686 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 479 time to evaluate : 3.835 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 250 VAL Chi-restraints excluded: chain A residue 307 VAL Chi-restraints excluded: chain A residue 321 GLU Chi-restraints excluded: chain A residue 400 ASP Chi-restraints excluded: chain A residue 733 LEU Chi-restraints excluded: chain A residue 905 ASN Chi-restraints excluded: chain A residue 1173 THR Chi-restraints excluded: chain A residue 1288 ILE Chi-restraints excluded: chain A residue 1460 LEU Chi-restraints excluded: chain B residue 310 SER Chi-restraints excluded: chain B residue 465 TYR Chi-restraints excluded: chain B residue 480 LEU Chi-restraints excluded: chain B residue 515 ARG Chi-restraints excluded: chain B residue 562 LEU Chi-restraints excluded: chain B residue 739 VAL Chi-restraints excluded: chain B residue 757 ASP Chi-restraints excluded: chain B residue 761 GLU Chi-restraints excluded: chain B residue 1156 SER Chi-restraints excluded: chain B residue 1213 GLU Chi-restraints excluded: chain C residue 212 ASP Chi-restraints excluded: chain D residue 149 THR Chi-restraints excluded: chain D residue 176 ILE Chi-restraints excluded: chain G residue 45 VAL Chi-restraints excluded: chain G residue 76 VAL Chi-restraints excluded: chain G residue 151 ARG Chi-restraints excluded: chain H residue 23 ASP Chi-restraints excluded: chain H residue 26 SER Chi-restraints excluded: chain H residue 45 ILE Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 105 SER Chi-restraints excluded: chain H residue 113 SER Chi-restraints excluded: chain I residue 35 LEU Chi-restraints excluded: chain M residue 39 ILE Chi-restraints excluded: chain M residue 98 ASP Chi-restraints excluded: chain O residue 72 MET Chi-restraints excluded: chain O residue 85 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 413 random chunks: chunk 332 optimal weight: 3.9990 chunk 226 optimal weight: 0.6980 chunk 5 optimal weight: 3.9990 chunk 297 optimal weight: 9.9990 chunk 164 optimal weight: 2.9990 chunk 340 optimal weight: 0.2980 chunk 275 optimal weight: 0.8980 chunk 0 optimal weight: 8.9990 chunk 203 optimal weight: 3.9990 chunk 358 optimal weight: 0.7980 chunk 100 optimal weight: 5.9990 overall best weight: 1.1382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 441 GLN B 221 HIS B 507 ASN B 727 ASN C 217 GLN M 72 ASN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7962 moved from start: 0.1410 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 35640 Z= 0.191 Angle : 0.493 8.907 48470 Z= 0.258 Chirality : 0.042 0.153 5429 Planarity : 0.004 0.051 6007 Dihedral : 12.823 174.670 5464 Min Nonbonded Distance : 1.990 Molprobity Statistics. All-atom Clashscore : 8.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.59 % Favored : 97.41 % Rotamer: Outliers : 1.69 % Allowed : 11.97 % Favored : 86.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.02 % Cis-general : 0.00 % Twisted Proline : 0.51 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.21 (0.13), residues: 4099 helix: 1.12 (0.14), residues: 1382 sheet: -0.68 (0.19), residues: 693 loop : -0.13 (0.14), residues: 2024 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP A1192 HIS 0.005 0.001 HIS K 69 PHE 0.014 0.001 PHE O 37 TYR 0.029 0.001 TYR I 54 ARG 0.007 0.000 ARG A 220 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8198 Ramachandran restraints generated. 4099 Oldfield, 0 Emsley, 4099 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8198 Ramachandran restraints generated. 4099 Oldfield, 0 Emsley, 4099 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 564 residues out of total 3686 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 62 poor density : 502 time to evaluate : 3.970 Fit side-chains REVERT: A 112 PHE cc_start: 0.8629 (t80) cc_final: 0.8282 (t80) REVERT: A 220 ARG cc_start: 0.7487 (tpt-90) cc_final: 0.7164 (tpt-90) REVERT: A 232 GLU cc_start: 0.7249 (mt-10) cc_final: 0.6958 (mt-10) REVERT: A 532 ARG cc_start: 0.8569 (ptt90) cc_final: 0.8120 (ptt90) REVERT: A 540 ASP cc_start: 0.8150 (m-30) cc_final: 0.7746 (m-30) REVERT: A 918 LYS cc_start: 0.8608 (tmtt) cc_final: 0.8400 (tptm) REVERT: B 869 ASP cc_start: 0.7658 (m-30) cc_final: 0.7287 (m-30) REVERT: B 903 GLU cc_start: 0.7240 (tt0) cc_final: 0.6621 (tt0) REVERT: B 917 MET cc_start: 0.8209 (OUTLIER) cc_final: 0.7999 (mtp) REVERT: B 967 ARG cc_start: 0.7682 (ptm-80) cc_final: 0.7420 (ptt90) REVERT: B 1218 ARG cc_start: 0.7133 (mtm180) cc_final: 0.6918 (mtp-110) REVERT: C 154 ARG cc_start: 0.8283 (ttt-90) cc_final: 0.7921 (ttt-90) REVERT: D 170 GLN cc_start: 0.6812 (tp40) cc_final: 0.6365 (tp40) REVERT: E 108 GLN cc_start: 0.7374 (tm-30) cc_final: 0.7038 (tm-30) REVERT: F 86 GLU cc_start: 0.7605 (OUTLIER) cc_final: 0.7264 (mt-10) REVERT: G 17 TYR cc_start: 0.8911 (m-80) cc_final: 0.8660 (m-80) REVERT: H 9 ILE cc_start: 0.9248 (mm) cc_final: 0.8984 (mm) REVERT: I 93 GLU cc_start: 0.7768 (tt0) cc_final: 0.7478 (tt0) REVERT: O 36 ASP cc_start: 0.7670 (p0) cc_final: 0.7346 (p0) REVERT: O 49 GLU cc_start: 0.7434 (tt0) cc_final: 0.7199 (tt0) outliers start: 62 outliers final: 46 residues processed: 540 average time/residue: 0.5444 time to fit residues: 465.3335 Evaluate side-chains 535 residues out of total 3686 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 48 poor density : 487 time to evaluate : 4.096 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 250 VAL Chi-restraints excluded: chain A residue 307 VAL Chi-restraints excluded: chain A residue 309 LEU Chi-restraints excluded: chain A residue 321 GLU Chi-restraints excluded: chain A residue 400 ASP Chi-restraints excluded: chain A residue 733 LEU Chi-restraints excluded: chain A residue 787 VAL Chi-restraints excluded: chain A residue 905 ASN Chi-restraints excluded: chain A residue 934 LEU Chi-restraints excluded: chain A residue 1173 THR Chi-restraints excluded: chain A residue 1288 ILE Chi-restraints excluded: chain A residue 1460 LEU Chi-restraints excluded: chain B residue 106 VAL Chi-restraints excluded: chain B residue 301 CYS Chi-restraints excluded: chain B residue 309 THR Chi-restraints excluded: chain B residue 310 SER Chi-restraints excluded: chain B residue 480 LEU Chi-restraints excluded: chain B residue 515 ARG Chi-restraints excluded: chain B residue 551 THR Chi-restraints excluded: chain B residue 562 LEU Chi-restraints excluded: chain B residue 757 ASP Chi-restraints excluded: chain B residue 761 GLU Chi-restraints excluded: chain B residue 917 MET Chi-restraints excluded: chain B residue 1156 SER Chi-restraints excluded: chain B residue 1182 GLU Chi-restraints excluded: chain B residue 1213 GLU Chi-restraints excluded: chain D residue 149 THR Chi-restraints excluded: chain D residue 176 ILE Chi-restraints excluded: chain F residue 52 ILE Chi-restraints excluded: chain F residue 86 GLU Chi-restraints excluded: chain G residue 39 THR Chi-restraints excluded: chain G residue 45 VAL Chi-restraints excluded: chain G residue 76 VAL Chi-restraints excluded: chain G residue 151 ARG Chi-restraints excluded: chain H residue 23 ASP Chi-restraints excluded: chain H residue 26 SER Chi-restraints excluded: chain H residue 45 ILE Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 105 SER Chi-restraints excluded: chain H residue 113 SER Chi-restraints excluded: chain I residue 71 ASP Chi-restraints excluded: chain I residue 101 SER Chi-restraints excluded: chain M residue 39 ILE Chi-restraints excluded: chain M residue 98 ASP Chi-restraints excluded: chain M residue 133 MET Chi-restraints excluded: chain O residue 72 MET Chi-restraints excluded: chain O residue 85 ASP Chi-restraints excluded: chain O residue 99 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 413 random chunks: chunk 134 optimal weight: 5.9990 chunk 359 optimal weight: 4.9990 chunk 78 optimal weight: 4.9990 chunk 234 optimal weight: 7.9990 chunk 98 optimal weight: 0.5980 chunk 399 optimal weight: 4.9990 chunk 331 optimal weight: 4.9990 chunk 185 optimal weight: 6.9990 chunk 33 optimal weight: 2.9990 chunk 132 optimal weight: 2.9990 chunk 209 optimal weight: 6.9990 overall best weight: 3.3188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 441 GLN B 727 ASN I 41 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8018 moved from start: 0.1545 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.058 35640 Z= 0.414 Angle : 0.571 9.027 48470 Z= 0.297 Chirality : 0.046 0.180 5429 Planarity : 0.004 0.046 6007 Dihedral : 12.903 178.300 5464 Min Nonbonded Distance : 1.931 Molprobity Statistics. All-atom Clashscore : 9.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.90 % Favored : 97.10 % Rotamer: Outliers : 2.09 % Allowed : 12.35 % Favored : 85.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.02 % Cis-general : 0.00 % Twisted Proline : 0.51 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.03 (0.13), residues: 4099 helix: 0.89 (0.14), residues: 1386 sheet: -0.78 (0.19), residues: 719 loop : -0.15 (0.14), residues: 1994 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP B 104 HIS 0.006 0.001 HIS K 69 PHE 0.017 0.002 PHE G 107 TYR 0.022 0.002 TYR B 237 ARG 0.006 0.000 ARG E 166 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8198 Ramachandran restraints generated. 4099 Oldfield, 0 Emsley, 4099 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8198 Ramachandran restraints generated. 4099 Oldfield, 0 Emsley, 4099 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 570 residues out of total 3686 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 77 poor density : 493 time to evaluate : 4.449 Fit side-chains revert: symmetry clash REVERT: A 112 PHE cc_start: 0.8657 (t80) cc_final: 0.8280 (t80) REVERT: A 147 LEU cc_start: 0.8477 (mt) cc_final: 0.8262 (mp) REVERT: A 220 ARG cc_start: 0.7559 (tpt-90) cc_final: 0.7244 (tpt-90) REVERT: A 232 GLU cc_start: 0.7188 (mt-10) cc_final: 0.6883 (mt-10) REVERT: A 532 ARG cc_start: 0.8618 (ptt90) cc_final: 0.8156 (ptt90) REVERT: B 869 ASP cc_start: 0.7646 (m-30) cc_final: 0.7264 (m-30) REVERT: B 873 MET cc_start: 0.8274 (mtp) cc_final: 0.8054 (mtm) REVERT: B 903 GLU cc_start: 0.7265 (tt0) cc_final: 0.6633 (tt0) REVERT: B 967 ARG cc_start: 0.7712 (ptm-80) cc_final: 0.7447 (ptt90) REVERT: E 108 GLN cc_start: 0.7522 (tm-30) cc_final: 0.7164 (tm-30) REVERT: F 86 GLU cc_start: 0.7669 (OUTLIER) cc_final: 0.7331 (mt-10) REVERT: H 9 ILE cc_start: 0.9271 (mm) cc_final: 0.9023 (mm) REVERT: I 36 LEU cc_start: 0.7878 (OUTLIER) cc_final: 0.7571 (pp) REVERT: I 93 GLU cc_start: 0.7911 (tt0) cc_final: 0.7610 (tt0) REVERT: K 48 SER cc_start: 0.8642 (p) cc_final: 0.8287 (m) REVERT: O 49 GLU cc_start: 0.7518 (tt0) cc_final: 0.7281 (tt0) outliers start: 77 outliers final: 58 residues processed: 542 average time/residue: 0.5500 time to fit residues: 470.3152 Evaluate side-chains 538 residues out of total 3686 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 60 poor density : 478 time to evaluate : 4.179 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 58 MET Chi-restraints excluded: chain A residue 250 VAL Chi-restraints excluded: chain A residue 307 VAL Chi-restraints excluded: chain A residue 321 GLU Chi-restraints excluded: chain A residue 400 ASP Chi-restraints excluded: chain A residue 787 VAL Chi-restraints excluded: chain A residue 905 ASN Chi-restraints excluded: chain A residue 1173 THR Chi-restraints excluded: chain A residue 1288 ILE Chi-restraints excluded: chain A residue 1460 LEU Chi-restraints excluded: chain A residue 1468 THR Chi-restraints excluded: chain B residue 106 VAL Chi-restraints excluded: chain B residue 301 CYS Chi-restraints excluded: chain B residue 309 THR Chi-restraints excluded: chain B residue 310 SER Chi-restraints excluded: chain B residue 465 TYR Chi-restraints excluded: chain B residue 480 LEU Chi-restraints excluded: chain B residue 510 LEU Chi-restraints excluded: chain B residue 515 ARG Chi-restraints excluded: chain B residue 551 THR Chi-restraints excluded: chain B residue 739 VAL Chi-restraints excluded: chain B residue 757 ASP Chi-restraints excluded: chain B residue 761 GLU Chi-restraints excluded: chain B residue 764 VAL Chi-restraints excluded: chain B residue 855 SER Chi-restraints excluded: chain B residue 871 VAL Chi-restraints excluded: chain B residue 978 THR Chi-restraints excluded: chain B residue 1156 SER Chi-restraints excluded: chain B residue 1182 GLU Chi-restraints excluded: chain B residue 1213 GLU Chi-restraints excluded: chain C residue 212 ASP Chi-restraints excluded: chain D residue 149 THR Chi-restraints excluded: chain D residue 157 ILE Chi-restraints excluded: chain D residue 176 ILE Chi-restraints excluded: chain E residue 191 VAL Chi-restraints excluded: chain F residue 52 ILE Chi-restraints excluded: chain F residue 82 GLU Chi-restraints excluded: chain F residue 86 GLU Chi-restraints excluded: chain G residue 39 THR Chi-restraints excluded: chain G residue 45 VAL Chi-restraints excluded: chain G residue 76 VAL Chi-restraints excluded: chain H residue 26 SER Chi-restraints excluded: chain H residue 45 ILE Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 105 SER Chi-restraints excluded: chain H residue 113 SER Chi-restraints excluded: chain H residue 131 ASN Chi-restraints excluded: chain I residue 36 LEU Chi-restraints excluded: chain I residue 41 ASN Chi-restraints excluded: chain I residue 71 ASP Chi-restraints excluded: chain I residue 101 SER Chi-restraints excluded: chain M residue 9 LEU Chi-restraints excluded: chain M residue 27 ILE Chi-restraints excluded: chain M residue 39 ILE Chi-restraints excluded: chain M residue 44 THR Chi-restraints excluded: chain M residue 98 ASP Chi-restraints excluded: chain M residue 111 GLN Chi-restraints excluded: chain O residue 72 MET Chi-restraints excluded: chain O residue 85 ASP Chi-restraints excluded: chain O residue 99 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 413 random chunks: chunk 385 optimal weight: 0.9990 chunk 45 optimal weight: 2.9990 chunk 227 optimal weight: 0.6980 chunk 291 optimal weight: 7.9990 chunk 226 optimal weight: 1.9990 chunk 336 optimal weight: 6.9990 chunk 223 optimal weight: 5.9990 chunk 398 optimal weight: 4.9990 chunk 249 optimal weight: 4.9990 chunk 242 optimal weight: 2.9990 chunk 183 optimal weight: 0.1980 overall best weight: 1.3786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 441 GLN B 727 ASN B 919 HIS ** H 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7978 moved from start: 0.1554 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 35640 Z= 0.217 Angle : 0.506 9.083 48470 Z= 0.265 Chirality : 0.043 0.157 5429 Planarity : 0.004 0.052 6007 Dihedral : 12.829 176.097 5464 Min Nonbonded Distance : 1.990 Molprobity Statistics. All-atom Clashscore : 9.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.61 % Favored : 97.39 % Rotamer: Outliers : 1.90 % Allowed : 12.81 % Favored : 85.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.02 % Cis-general : 0.00 % Twisted Proline : 0.51 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.19 (0.13), residues: 4099 helix: 1.10 (0.14), residues: 1382 sheet: -0.74 (0.19), residues: 712 loop : -0.12 (0.14), residues: 2005 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP B 99 HIS 0.005 0.001 HIS K 69 PHE 0.014 0.001 PHE O 37 TYR 0.020 0.001 TYR B 237 ARG 0.007 0.000 ARG C 126 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8198 Ramachandran restraints generated. 4099 Oldfield, 0 Emsley, 4099 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8198 Ramachandran restraints generated. 4099 Oldfield, 0 Emsley, 4099 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 559 residues out of total 3686 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 70 poor density : 489 time to evaluate : 4.458 Fit side-chains REVERT: A 112 PHE cc_start: 0.8639 (t80) cc_final: 0.8267 (t80) REVERT: A 220 ARG cc_start: 0.7505 (tpt-90) cc_final: 0.7301 (tpt-90) REVERT: A 232 GLU cc_start: 0.7171 (mt-10) cc_final: 0.6880 (mt-10) REVERT: A 532 ARG cc_start: 0.8571 (ptt90) cc_final: 0.8112 (ptt90) REVERT: A 918 LYS cc_start: 0.8644 (tmtt) cc_final: 0.8427 (tptm) REVERT: B 658 GLU cc_start: 0.7033 (OUTLIER) cc_final: 0.6755 (mp0) REVERT: B 869 ASP cc_start: 0.7622 (m-30) cc_final: 0.7234 (m-30) REVERT: B 903 GLU cc_start: 0.7256 (tt0) cc_final: 0.6624 (tt0) REVERT: B 967 ARG cc_start: 0.7690 (ptm-80) cc_final: 0.7419 (ptt90) REVERT: E 108 GLN cc_start: 0.7471 (tm-30) cc_final: 0.7134 (tm-30) REVERT: F 86 GLU cc_start: 0.7597 (OUTLIER) cc_final: 0.7284 (mt-10) REVERT: H 9 ILE cc_start: 0.9224 (mm) cc_final: 0.8998 (mm) REVERT: I 36 LEU cc_start: 0.7911 (OUTLIER) cc_final: 0.7643 (pp) REVERT: I 93 GLU cc_start: 0.7886 (tt0) cc_final: 0.7555 (tt0) REVERT: L 24 THR cc_start: 0.9214 (p) cc_final: 0.8953 (p) REVERT: O 36 ASP cc_start: 0.7796 (p0) cc_final: 0.7486 (p0) REVERT: O 49 GLU cc_start: 0.7377 (tt0) cc_final: 0.7137 (tt0) REVERT: O 101 LYS cc_start: 0.8631 (ttpp) cc_final: 0.8388 (ttpt) outliers start: 70 outliers final: 52 residues processed: 535 average time/residue: 0.5406 time to fit residues: 456.5911 Evaluate side-chains 536 residues out of total 3686 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 55 poor density : 481 time to evaluate : 4.083 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 250 VAL Chi-restraints excluded: chain A residue 307 VAL Chi-restraints excluded: chain A residue 309 LEU Chi-restraints excluded: chain A residue 321 GLU Chi-restraints excluded: chain A residue 400 ASP Chi-restraints excluded: chain A residue 486 LEU Chi-restraints excluded: chain A residue 733 LEU Chi-restraints excluded: chain A residue 787 VAL Chi-restraints excluded: chain A residue 905 ASN Chi-restraints excluded: chain A residue 934 LEU Chi-restraints excluded: chain A residue 1173 THR Chi-restraints excluded: chain A residue 1288 ILE Chi-restraints excluded: chain A residue 1341 VAL Chi-restraints excluded: chain A residue 1460 LEU Chi-restraints excluded: chain B residue 106 VAL Chi-restraints excluded: chain B residue 142 ILE Chi-restraints excluded: chain B residue 301 CYS Chi-restraints excluded: chain B residue 309 THR Chi-restraints excluded: chain B residue 310 SER Chi-restraints excluded: chain B residue 480 LEU Chi-restraints excluded: chain B residue 515 ARG Chi-restraints excluded: chain B residue 562 LEU Chi-restraints excluded: chain B residue 658 GLU Chi-restraints excluded: chain B residue 739 VAL Chi-restraints excluded: chain B residue 757 ASP Chi-restraints excluded: chain B residue 761 GLU Chi-restraints excluded: chain B residue 764 VAL Chi-restraints excluded: chain B residue 871 VAL Chi-restraints excluded: chain B residue 1156 SER Chi-restraints excluded: chain B residue 1182 GLU Chi-restraints excluded: chain B residue 1213 GLU Chi-restraints excluded: chain C residue 212 ASP Chi-restraints excluded: chain D residue 64 PHE Chi-restraints excluded: chain D residue 149 THR Chi-restraints excluded: chain E residue 191 VAL Chi-restraints excluded: chain F residue 52 ILE Chi-restraints excluded: chain F residue 82 GLU Chi-restraints excluded: chain F residue 86 GLU Chi-restraints excluded: chain G residue 45 VAL Chi-restraints excluded: chain G residue 76 VAL Chi-restraints excluded: chain G residue 151 ARG Chi-restraints excluded: chain H residue 26 SER Chi-restraints excluded: chain H residue 45 ILE Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 105 SER Chi-restraints excluded: chain H residue 113 SER Chi-restraints excluded: chain I residue 36 LEU Chi-restraints excluded: chain I residue 71 ASP Chi-restraints excluded: chain M residue 9 LEU Chi-restraints excluded: chain M residue 27 ILE Chi-restraints excluded: chain M residue 39 ILE Chi-restraints excluded: chain M residue 98 ASP Chi-restraints excluded: chain O residue 72 MET Chi-restraints excluded: chain O residue 85 ASP Chi-restraints excluded: chain O residue 99 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 413 random chunks: chunk 246 optimal weight: 5.9990 chunk 158 optimal weight: 10.0000 chunk 237 optimal weight: 4.9990 chunk 119 optimal weight: 20.0000 chunk 78 optimal weight: 4.9990 chunk 77 optimal weight: 0.8980 chunk 253 optimal weight: 7.9990 chunk 271 optimal weight: 0.5980 chunk 196 optimal weight: 0.9990 chunk 37 optimal weight: 6.9990 chunk 312 optimal weight: 8.9990 overall best weight: 2.4986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 441 GLN B 507 ASN B 727 ASN C 217 GLN ** H 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 98 GLN M 72 ASN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8002 moved from start: 0.1610 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.055 35640 Z= 0.327 Angle : 0.541 9.382 48470 Z= 0.282 Chirality : 0.044 0.163 5429 Planarity : 0.004 0.047 6007 Dihedral : 12.847 177.933 5464 Min Nonbonded Distance : 1.950 Molprobity Statistics. All-atom Clashscore : 9.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.88 % Favored : 97.12 % Rotamer: Outliers : 2.15 % Allowed : 12.95 % Favored : 84.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.02 % Cis-general : 0.00 % Twisted Proline : 0.51 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.12 (0.13), residues: 4099 helix: 1.01 (0.14), residues: 1387 sheet: -0.76 (0.19), residues: 718 loop : -0.13 (0.14), residues: 1994 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP B 104 HIS 0.005 0.001 HIS K 69 PHE 0.015 0.002 PHE O 37 TYR 0.024 0.001 TYR B 237 ARG 0.007 0.000 ARG E 166 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8198 Ramachandran restraints generated. 4099 Oldfield, 0 Emsley, 4099 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8198 Ramachandran restraints generated. 4099 Oldfield, 0 Emsley, 4099 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 561 residues out of total 3686 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 79 poor density : 482 time to evaluate : 3.949 Fit side-chains REVERT: A 112 PHE cc_start: 0.8656 (t80) cc_final: 0.8241 (t80) REVERT: A 220 ARG cc_start: 0.7544 (tpt-90) cc_final: 0.7306 (tpt-90) REVERT: A 232 GLU cc_start: 0.7140 (mt-10) cc_final: 0.6846 (mt-10) REVERT: A 388 MET cc_start: 0.8464 (mtm) cc_final: 0.8145 (mtp) REVERT: A 532 ARG cc_start: 0.8622 (ptt90) cc_final: 0.8165 (ptt90) REVERT: B 658 GLU cc_start: 0.7035 (OUTLIER) cc_final: 0.6772 (mp0) REVERT: B 869 ASP cc_start: 0.7653 (m-30) cc_final: 0.7275 (m-30) REVERT: B 903 GLU cc_start: 0.7282 (tt0) cc_final: 0.6635 (tt0) REVERT: B 967 ARG cc_start: 0.7705 (ptm-80) cc_final: 0.7429 (ptt90) REVERT: E 108 GLN cc_start: 0.7538 (tm-30) cc_final: 0.7196 (tm-30) REVERT: F 86 GLU cc_start: 0.7603 (OUTLIER) cc_final: 0.7253 (mt-10) REVERT: H 9 ILE cc_start: 0.9238 (mm) cc_final: 0.8992 (mm) REVERT: I 36 LEU cc_start: 0.7949 (OUTLIER) cc_final: 0.7730 (pp) REVERT: I 93 GLU cc_start: 0.7909 (tt0) cc_final: 0.7578 (tt0) REVERT: O 49 GLU cc_start: 0.7435 (tt0) cc_final: 0.7112 (tt0) outliers start: 79 outliers final: 66 residues processed: 535 average time/residue: 0.5479 time to fit residues: 467.1748 Evaluate side-chains 544 residues out of total 3686 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 69 poor density : 475 time to evaluate : 3.789 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 58 MET Chi-restraints excluded: chain A residue 250 VAL Chi-restraints excluded: chain A residue 306 ASP Chi-restraints excluded: chain A residue 307 VAL Chi-restraints excluded: chain A residue 309 LEU Chi-restraints excluded: chain A residue 321 GLU Chi-restraints excluded: chain A residue 400 ASP Chi-restraints excluded: chain A residue 733 LEU Chi-restraints excluded: chain A residue 787 VAL Chi-restraints excluded: chain A residue 905 ASN Chi-restraints excluded: chain A residue 1173 THR Chi-restraints excluded: chain A residue 1288 ILE Chi-restraints excluded: chain A residue 1341 VAL Chi-restraints excluded: chain A residue 1460 LEU Chi-restraints excluded: chain B residue 106 VAL Chi-restraints excluded: chain B residue 142 ILE Chi-restraints excluded: chain B residue 144 LEU Chi-restraints excluded: chain B residue 301 CYS Chi-restraints excluded: chain B residue 309 THR Chi-restraints excluded: chain B residue 310 SER Chi-restraints excluded: chain B residue 465 TYR Chi-restraints excluded: chain B residue 480 LEU Chi-restraints excluded: chain B residue 515 ARG Chi-restraints excluded: chain B residue 551 THR Chi-restraints excluded: chain B residue 562 LEU Chi-restraints excluded: chain B residue 658 GLU Chi-restraints excluded: chain B residue 739 VAL Chi-restraints excluded: chain B residue 757 ASP Chi-restraints excluded: chain B residue 761 GLU Chi-restraints excluded: chain B residue 764 VAL Chi-restraints excluded: chain B residue 855 SER Chi-restraints excluded: chain B residue 871 VAL Chi-restraints excluded: chain B residue 978 THR Chi-restraints excluded: chain B residue 1156 SER Chi-restraints excluded: chain B residue 1182 GLU Chi-restraints excluded: chain B residue 1213 GLU Chi-restraints excluded: chain C residue 212 ASP Chi-restraints excluded: chain D residue 149 THR Chi-restraints excluded: chain D residue 157 ILE Chi-restraints excluded: chain E residue 62 VAL Chi-restraints excluded: chain E residue 191 VAL Chi-restraints excluded: chain F residue 82 GLU Chi-restraints excluded: chain F residue 86 GLU Chi-restraints excluded: chain G residue 39 THR Chi-restraints excluded: chain G residue 45 VAL Chi-restraints excluded: chain G residue 76 VAL Chi-restraints excluded: chain G residue 88 VAL Chi-restraints excluded: chain G residue 145 LEU Chi-restraints excluded: chain G residue 151 ARG Chi-restraints excluded: chain H residue 26 SER Chi-restraints excluded: chain H residue 45 ILE Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 105 SER Chi-restraints excluded: chain H residue 113 SER Chi-restraints excluded: chain H residue 131 ASN Chi-restraints excluded: chain I residue 36 LEU Chi-restraints excluded: chain I residue 71 ASP Chi-restraints excluded: chain I residue 74 GLN Chi-restraints excluded: chain I residue 101 SER Chi-restraints excluded: chain K residue 71 ILE Chi-restraints excluded: chain M residue 9 LEU Chi-restraints excluded: chain M residue 27 ILE Chi-restraints excluded: chain M residue 39 ILE Chi-restraints excluded: chain M residue 44 THR Chi-restraints excluded: chain M residue 98 ASP Chi-restraints excluded: chain M residue 111 GLN Chi-restraints excluded: chain O residue 72 MET Chi-restraints excluded: chain O residue 85 ASP Chi-restraints excluded: chain O residue 99 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 413 random chunks: chunk 362 optimal weight: 2.9990 chunk 381 optimal weight: 0.9980 chunk 347 optimal weight: 6.9990 chunk 370 optimal weight: 0.8980 chunk 223 optimal weight: 7.9990 chunk 161 optimal weight: 1.9990 chunk 291 optimal weight: 7.9990 chunk 113 optimal weight: 10.0000 chunk 335 optimal weight: 1.9990 chunk 350 optimal weight: 5.9990 chunk 369 optimal weight: 0.8980 overall best weight: 1.3584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 441 GLN B 188 ASN B 727 ASN ** H 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7974 moved from start: 0.1619 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 35640 Z= 0.219 Angle : 0.504 9.341 48470 Z= 0.263 Chirality : 0.043 0.153 5429 Planarity : 0.004 0.051 6007 Dihedral : 12.787 175.861 5464 Min Nonbonded Distance : 1.992 Molprobity Statistics. All-atom Clashscore : 9.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.54 % Favored : 97.46 % Rotamer: Outliers : 1.96 % Allowed : 13.19 % Favored : 84.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.02 % Cis-general : 0.00 % Twisted Proline : 0.51 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.25 (0.13), residues: 4099 helix: 1.15 (0.14), residues: 1389 sheet: -0.70 (0.19), residues: 697 loop : -0.09 (0.14), residues: 2013 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP A1192 HIS 0.005 0.001 HIS K 69 PHE 0.013 0.001 PHE O 37 TYR 0.020 0.001 TYR B 237 ARG 0.006 0.000 ARG C 126 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8198 Ramachandran restraints generated. 4099 Oldfield, 0 Emsley, 4099 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8198 Ramachandran restraints generated. 4099 Oldfield, 0 Emsley, 4099 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 570 residues out of total 3686 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 72 poor density : 498 time to evaluate : 4.005 Fit side-chains REVERT: A 112 PHE cc_start: 0.8591 (t80) cc_final: 0.8189 (t80) REVERT: A 220 ARG cc_start: 0.7543 (tpt-90) cc_final: 0.7297 (tpt-90) REVERT: A 232 GLU cc_start: 0.7198 (mt-10) cc_final: 0.6915 (mt-10) REVERT: A 388 MET cc_start: 0.8407 (mtm) cc_final: 0.8157 (mtp) REVERT: A 532 ARG cc_start: 0.8572 (ptt90) cc_final: 0.8117 (ptt90) REVERT: A 734 ARG cc_start: 0.8038 (mmt-90) cc_final: 0.7708 (mmt-90) REVERT: A 918 LYS cc_start: 0.8688 (tmtt) cc_final: 0.8472 (tptm) REVERT: B 658 GLU cc_start: 0.7032 (OUTLIER) cc_final: 0.6726 (mp0) REVERT: B 869 ASP cc_start: 0.7617 (m-30) cc_final: 0.7238 (m-30) REVERT: B 903 GLU cc_start: 0.7270 (tt0) cc_final: 0.6780 (tt0) REVERT: B 967 ARG cc_start: 0.7693 (ptm-80) cc_final: 0.7426 (ptt90) REVERT: C 154 ARG cc_start: 0.8339 (ttt-90) cc_final: 0.7953 (ttt-90) REVERT: D 170 GLN cc_start: 0.6755 (tp40) cc_final: 0.6363 (tp40) REVERT: E 108 GLN cc_start: 0.7465 (tm-30) cc_final: 0.7123 (tm-30) REVERT: F 86 GLU cc_start: 0.7579 (OUTLIER) cc_final: 0.7311 (mt-10) REVERT: H 9 ILE cc_start: 0.9210 (mm) cc_final: 0.8986 (mm) REVERT: I 36 LEU cc_start: 0.7928 (OUTLIER) cc_final: 0.7721 (pp) REVERT: I 93 GLU cc_start: 0.7863 (tt0) cc_final: 0.7528 (tt0) REVERT: L 24 THR cc_start: 0.9204 (p) cc_final: 0.8753 (p) REVERT: O 49 GLU cc_start: 0.7396 (tt0) cc_final: 0.7105 (tt0) outliers start: 72 outliers final: 62 residues processed: 543 average time/residue: 0.5519 time to fit residues: 474.4752 Evaluate side-chains 552 residues out of total 3686 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 65 poor density : 487 time to evaluate : 3.936 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 58 MET Chi-restraints excluded: chain A residue 250 VAL Chi-restraints excluded: chain A residue 306 ASP Chi-restraints excluded: chain A residue 307 VAL Chi-restraints excluded: chain A residue 321 GLU Chi-restraints excluded: chain A residue 400 ASP Chi-restraints excluded: chain A residue 733 LEU Chi-restraints excluded: chain A residue 787 VAL Chi-restraints excluded: chain A residue 905 ASN Chi-restraints excluded: chain A residue 934 LEU Chi-restraints excluded: chain A residue 1173 THR Chi-restraints excluded: chain A residue 1288 ILE Chi-restraints excluded: chain A residue 1341 VAL Chi-restraints excluded: chain A residue 1460 LEU Chi-restraints excluded: chain A residue 1468 THR Chi-restraints excluded: chain B residue 106 VAL Chi-restraints excluded: chain B residue 142 ILE Chi-restraints excluded: chain B residue 301 CYS Chi-restraints excluded: chain B residue 309 THR Chi-restraints excluded: chain B residue 310 SER Chi-restraints excluded: chain B residue 480 LEU Chi-restraints excluded: chain B residue 515 ARG Chi-restraints excluded: chain B residue 551 THR Chi-restraints excluded: chain B residue 562 LEU Chi-restraints excluded: chain B residue 658 GLU Chi-restraints excluded: chain B residue 739 VAL Chi-restraints excluded: chain B residue 757 ASP Chi-restraints excluded: chain B residue 761 GLU Chi-restraints excluded: chain B residue 764 VAL Chi-restraints excluded: chain B residue 855 SER Chi-restraints excluded: chain B residue 871 VAL Chi-restraints excluded: chain B residue 978 THR Chi-restraints excluded: chain B residue 1156 SER Chi-restraints excluded: chain B residue 1182 GLU Chi-restraints excluded: chain B residue 1213 GLU Chi-restraints excluded: chain C residue 212 ASP Chi-restraints excluded: chain D residue 64 PHE Chi-restraints excluded: chain D residue 99 LEU Chi-restraints excluded: chain D residue 149 THR Chi-restraints excluded: chain E residue 191 VAL Chi-restraints excluded: chain F residue 82 GLU Chi-restraints excluded: chain F residue 86 GLU Chi-restraints excluded: chain G residue 39 THR Chi-restraints excluded: chain G residue 45 VAL Chi-restraints excluded: chain G residue 76 VAL Chi-restraints excluded: chain G residue 88 VAL Chi-restraints excluded: chain G residue 151 ARG Chi-restraints excluded: chain H residue 26 SER Chi-restraints excluded: chain H residue 45 ILE Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 105 SER Chi-restraints excluded: chain H residue 113 SER Chi-restraints excluded: chain H residue 132 LEU Chi-restraints excluded: chain I residue 36 LEU Chi-restraints excluded: chain I residue 71 ASP Chi-restraints excluded: chain I residue 101 SER Chi-restraints excluded: chain K residue 71 ILE Chi-restraints excluded: chain M residue 9 LEU Chi-restraints excluded: chain M residue 27 ILE Chi-restraints excluded: chain M residue 39 ILE Chi-restraints excluded: chain M residue 44 THR Chi-restraints excluded: chain M residue 98 ASP Chi-restraints excluded: chain O residue 72 MET Chi-restraints excluded: chain O residue 85 ASP Chi-restraints excluded: chain O residue 99 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 413 random chunks: chunk 243 optimal weight: 0.5980 chunk 392 optimal weight: 40.0000 chunk 239 optimal weight: 1.9990 chunk 186 optimal weight: 0.9990 chunk 272 optimal weight: 0.3980 chunk 411 optimal weight: 9.9990 chunk 378 optimal weight: 4.9990 chunk 327 optimal weight: 0.9980 chunk 34 optimal weight: 0.6980 chunk 253 optimal weight: 6.9990 chunk 200 optimal weight: 2.9990 overall best weight: 0.7382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 412 GLN A 441 GLN B 602 ASN B 727 ASN H 29 HIS ** H 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7942 moved from start: 0.1678 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.041 35640 Z= 0.159 Angle : 0.484 9.491 48470 Z= 0.253 Chirality : 0.042 0.201 5429 Planarity : 0.004 0.047 6007 Dihedral : 12.706 174.047 5464 Min Nonbonded Distance : 2.020 Molprobity Statistics. All-atom Clashscore : 9.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.44 % Favored : 97.56 % Rotamer: Outliers : 1.55 % Allowed : 13.60 % Favored : 84.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.02 % Cis-general : 0.00 % Twisted Proline : 0.51 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.40 (0.14), residues: 4099 helix: 1.35 (0.15), residues: 1382 sheet: -0.64 (0.19), residues: 706 loop : -0.05 (0.14), residues: 2011 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP B 99 HIS 0.005 0.001 HIS K 65 PHE 0.011 0.001 PHE A 548 TYR 0.019 0.001 TYR I 54 ARG 0.010 0.000 ARG E 166 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8198 Ramachandran restraints generated. 4099 Oldfield, 0 Emsley, 4099 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8198 Ramachandran restraints generated. 4099 Oldfield, 0 Emsley, 4099 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 568 residues out of total 3686 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 57 poor density : 511 time to evaluate : 3.170 Fit side-chains REVERT: A 112 PHE cc_start: 0.8589 (t80) cc_final: 0.8133 (t80) REVERT: A 220 ARG cc_start: 0.7523 (tpt-90) cc_final: 0.7274 (tpt-90) REVERT: A 232 GLU cc_start: 0.7186 (mt-10) cc_final: 0.6911 (mt-10) REVERT: A 388 MET cc_start: 0.8336 (mtm) cc_final: 0.8081 (mtp) REVERT: A 532 ARG cc_start: 0.8559 (ptt90) cc_final: 0.8167 (ptt90) REVERT: A 734 ARG cc_start: 0.7865 (mmt-90) cc_final: 0.7608 (mmt-90) REVERT: B 658 GLU cc_start: 0.7025 (OUTLIER) cc_final: 0.6713 (mp0) REVERT: B 869 ASP cc_start: 0.7611 (m-30) cc_final: 0.7227 (m-30) REVERT: B 903 GLU cc_start: 0.7297 (tt0) cc_final: 0.6796 (tt0) REVERT: B 967 ARG cc_start: 0.7688 (ptm-80) cc_final: 0.7422 (ptt90) REVERT: C 154 ARG cc_start: 0.8265 (ttt-90) cc_final: 0.7928 (ttt-90) REVERT: E 108 GLN cc_start: 0.7407 (tm-30) cc_final: 0.7062 (tm-30) REVERT: F 100 ARG cc_start: 0.8685 (mmm-85) cc_final: 0.8414 (mtp85) REVERT: G 17 TYR cc_start: 0.8894 (m-80) cc_final: 0.8640 (m-80) REVERT: H 9 ILE cc_start: 0.9171 (mm) cc_final: 0.8964 (mm) REVERT: H 146 LYS cc_start: 0.8675 (ttmm) cc_final: 0.8228 (ttpt) REVERT: I 93 GLU cc_start: 0.7779 (tt0) cc_final: 0.7527 (tt0) REVERT: L 24 THR cc_start: 0.9215 (p) cc_final: 0.8665 (p) REVERT: O 49 GLU cc_start: 0.7334 (tt0) cc_final: 0.7104 (tt0) outliers start: 57 outliers final: 50 residues processed: 551 average time/residue: 0.5227 time to fit residues: 455.7094 Evaluate side-chains 546 residues out of total 3686 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 51 poor density : 495 time to evaluate : 3.103 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 250 VAL Chi-restraints excluded: chain A residue 306 ASP Chi-restraints excluded: chain A residue 307 VAL Chi-restraints excluded: chain A residue 309 LEU Chi-restraints excluded: chain A residue 321 GLU Chi-restraints excluded: chain A residue 400 ASP Chi-restraints excluded: chain A residue 733 LEU Chi-restraints excluded: chain A residue 787 VAL Chi-restraints excluded: chain A residue 905 ASN Chi-restraints excluded: chain A residue 934 LEU Chi-restraints excluded: chain A residue 1173 THR Chi-restraints excluded: chain A residue 1288 ILE Chi-restraints excluded: chain A residue 1341 VAL Chi-restraints excluded: chain A residue 1460 LEU Chi-restraints excluded: chain B residue 106 VAL Chi-restraints excluded: chain B residue 142 ILE Chi-restraints excluded: chain B residue 309 THR Chi-restraints excluded: chain B residue 480 LEU Chi-restraints excluded: chain B residue 515 ARG Chi-restraints excluded: chain B residue 551 THR Chi-restraints excluded: chain B residue 562 LEU Chi-restraints excluded: chain B residue 658 GLU Chi-restraints excluded: chain B residue 739 VAL Chi-restraints excluded: chain B residue 757 ASP Chi-restraints excluded: chain B residue 761 GLU Chi-restraints excluded: chain B residue 764 VAL Chi-restraints excluded: chain B residue 855 SER Chi-restraints excluded: chain B residue 871 VAL Chi-restraints excluded: chain B residue 978 THR Chi-restraints excluded: chain B residue 1156 SER Chi-restraints excluded: chain B residue 1213 GLU Chi-restraints excluded: chain C residue 212 ASP Chi-restraints excluded: chain D residue 64 PHE Chi-restraints excluded: chain D residue 149 THR Chi-restraints excluded: chain D residue 176 ILE Chi-restraints excluded: chain E residue 191 VAL Chi-restraints excluded: chain F residue 82 GLU Chi-restraints excluded: chain G residue 39 THR Chi-restraints excluded: chain G residue 45 VAL Chi-restraints excluded: chain G residue 76 VAL Chi-restraints excluded: chain G residue 88 VAL Chi-restraints excluded: chain H residue 26 SER Chi-restraints excluded: chain H residue 45 ILE Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 113 SER Chi-restraints excluded: chain H residue 132 LEU Chi-restraints excluded: chain I residue 101 SER Chi-restraints excluded: chain M residue 27 ILE Chi-restraints excluded: chain M residue 39 ILE Chi-restraints excluded: chain O residue 72 MET Chi-restraints excluded: chain O residue 99 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 413 random chunks: chunk 260 optimal weight: 0.0670 chunk 349 optimal weight: 10.0000 chunk 100 optimal weight: 0.7980 chunk 302 optimal weight: 5.9990 chunk 48 optimal weight: 0.0050 chunk 91 optimal weight: 10.0000 chunk 328 optimal weight: 7.9990 chunk 137 optimal weight: 0.9980 chunk 336 optimal weight: 5.9990 chunk 41 optimal weight: 4.9990 chunk 60 optimal weight: 0.7980 overall best weight: 0.5332 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 210 GLN A 441 GLN A 472 HIS A 757 GLN B 727 ASN B1045 ASN C 217 GLN ** H 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 52 HIS Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3660 r_free = 0.3660 target = 0.150887 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3200 r_free = 0.3200 target = 0.115539 restraints weight = 42468.024| |-----------------------------------------------------------------------------| r_work (start): 0.3175 rms_B_bonded: 2.06 r_work: 0.2960 rms_B_bonded: 2.51 restraints_weight: 0.5000 r_work: 0.2861 rms_B_bonded: 3.72 restraints_weight: 0.2500 r_work (final): 0.2861 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8191 moved from start: 0.1777 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.041 35640 Z= 0.145 Angle : 0.480 9.969 48470 Z= 0.250 Chirality : 0.042 0.146 5429 Planarity : 0.004 0.050 6007 Dihedral : 12.652 174.503 5464 Min Nonbonded Distance : 2.027 Molprobity Statistics. All-atom Clashscore : 8.95 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.20 % Favored : 97.80 % Rotamer: Outliers : 1.36 % Allowed : 13.98 % Favored : 84.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.02 % Cis-general : 0.00 % Twisted Proline : 0.51 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.52 (0.14), residues: 4099 helix: 1.47 (0.15), residues: 1383 sheet: -0.54 (0.19), residues: 711 loop : -0.01 (0.14), residues: 2005 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP A1192 HIS 0.004 0.001 HIS K 69 PHE 0.012 0.001 PHE O 37 TYR 0.016 0.001 TYR O 35 ARG 0.006 0.000 ARG E 166 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 8918.57 seconds wall clock time: 165 minutes 26.79 seconds (9926.79 seconds total)