Starting phenix.real_space_refine on Thu Jul 25 13:36:48 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8qpk_18555/07_2024/8qpk_18555.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8qpk_18555/07_2024/8qpk_18555.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8qpk_18555/07_2024/8qpk_18555.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8qpk_18555/07_2024/8qpk_18555.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8qpk_18555/07_2024/8qpk_18555.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8qpk_18555/07_2024/8qpk_18555.cif" } resolution = 4.2 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.002 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians P 213 5.49 5 S 44 5.16 5 C 17840 2.51 5 N 5514 2.21 5 O 5916 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "D GLU 117": "OE1" <-> "OE2" Residue "A TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 172": "OE1" <-> "OE2" Residue "A GLU 311": "OE1" <-> "OE2" Residue "A GLU 1292": "OE1" <-> "OE2" Residue "A PHE 1534": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 1684": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 884": "OE1" <-> "OE2" Residue "N PHE 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.06s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5388/modules/chem_data/mon_lib" Total number of atoms: 29527 Number of models: 1 Model: "" Number of chains: 17 Chain: "G" Number of atoms: 658 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 658 Classifications: {'peptide': 102} Incomplete info: {'truncation_to_alanine': 58} Link IDs: {'PTRANS': 1, 'TRANS': 100} Chain breaks: 1 Unresolved non-hydrogen bonds: 238 Unresolved non-hydrogen angles: 293 Unresolved non-hydrogen dihedrals: 198 Unresolved non-hydrogen chiralities: 8 Planarities with less than four sites: {'GLN:plan1': 4, 'HIS:plan': 1, 'TYR:plan': 2, 'ASN:plan1': 1, 'TRP:plan': 1, 'ASP:plan': 8, 'GLU:plan': 12, 'ARG:plan': 9} Unresolved non-hydrogen planarities: 164 Chain: "D" Number of atoms: 1008 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1008 Classifications: {'peptide': 141} Incomplete info: {'truncation_to_alanine': 47} Link IDs: {'PTRANS': 5, 'TRANS': 135} Unresolved non-hydrogen bonds: 166 Unresolved non-hydrogen angles: 211 Unresolved non-hydrogen dihedrals: 134 Unresolved non-hydrogen chiralities: 11 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 3, 'ASN:plan1': 3, 'ASP:plan': 9, 'PHE:plan': 1, 'GLU:plan': 8, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 104 Chain: "L" Number of atoms: 251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 50, 251 Classifications: {'peptide': 50} Incomplete info: {'truncation_to_alanine': 39} Link IDs: {'PTRANS': 3, 'TRANS': 46} Unresolved non-hydrogen bonds: 167 Unresolved non-hydrogen angles: 202 Unresolved non-hydrogen dihedrals: 140 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 3, 'TYR:plan': 2, 'ASN:plan1': 1, 'ASP:plan': 2, 'PHE:plan': 1, 'GLU:plan': 6, 'ARG:plan': 8} Unresolved non-hydrogen planarities: 105 Chain: "A" Number of atoms: 13055 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1947, 13055 Classifications: {'peptide': 1947} Incomplete info: {'truncation_to_alanine': 888} Link IDs: {'PTRANS': 106, 'TRANS': 1840} Chain breaks: 1 Unresolved non-hydrogen bonds: 3243 Unresolved non-hydrogen angles: 4104 Unresolved non-hydrogen dihedrals: 2642 Unresolved non-hydrogen chiralities: 277 Planarities with less than four sites: {'GLN:plan1': 56, 'ASP:plan': 88, 'TYR:plan': 24, 'ASN:plan1': 55, 'TRP:plan': 12, 'HIS:plan': 19, 'PHE:plan': 33, 'GLU:plan': 92, 'ARG:plan': 57} Unresolved non-hydrogen planarities: 1875 Chain: "R" Number of atoms: 659 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 659 Classifications: {'peptide': 106} Incomplete info: {'truncation_to_alanine': 54} Link IDs: {'PTRANS': 4, 'TRANS': 101} Unresolved non-hydrogen bonds: 223 Unresolved non-hydrogen angles: 275 Unresolved non-hydrogen dihedrals: 191 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 2, 'TRP:plan': 1, 'ASP:plan': 10, 'PHE:plan': 5, 'GLU:plan': 4, 'ARG:plan': 8} Unresolved non-hydrogen planarities: 142 Chain: "U" Number of atoms: 2320 Number of conformers: 1 Conformer: "" Number of residues, atoms: 456, 2320 Classifications: {'peptide': 456} Incomplete info: {'truncation_to_alanine': 392} Link IDs: {'PTRANS': 23, 'TRANS': 432} Unresolved non-hydrogen bonds: 1502 Unresolved non-hydrogen angles: 1923 Unresolved non-hydrogen dihedrals: 1262 Unresolved non-hydrogen chiralities: 135 Planarities with less than four sites: {'GLN:plan1': 20, 'HIS:plan': 16, 'TYR:plan': 23, 'ASN:plan1': 27, 'TRP:plan': 4, 'ASP:plan': 23, 'PHE:plan': 26, 'GLU:plan': 25, 'ARG:plan': 18} Unresolved non-hydrogen planarities: 853 Chain: "S" Number of atoms: 446 Number of conformers: 1 Conformer: "" Number of residues, atoms: 73, 446 Classifications: {'peptide': 73} Incomplete info: {'truncation_to_alanine': 41} Link IDs: {'PTRANS': 2, 'TRANS': 70} Chain breaks: 1 Unresolved non-hydrogen bonds: 153 Unresolved non-hydrogen angles: 183 Unresolved non-hydrogen dihedrals: 128 Unresolved non-hydrogen chiralities: 10 Planarities with less than four sites: {'GLN:plan1': 3, 'TYR:plan': 1, 'ASP:plan': 4, 'PHE:plan': 1, 'GLU:plan': 6, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 71 Chain: "C" Number of atoms: 5163 Number of conformers: 1 Conformer: "" Number of residues, atoms: 836, 5163 Classifications: {'peptide': 836} Incomplete info: {'truncation_to_alanine': 472} Link IDs: {'PTRANS': 48, 'TRANS': 787} Unresolved non-hydrogen bonds: 1453 Unresolved non-hydrogen angles: 1854 Unresolved non-hydrogen dihedrals: 1114 Unresolved non-hydrogen chiralities: 197 Planarities with less than four sites: {'GLN:plan1': 18, 'HIS:plan': 5, 'TYR:plan': 5, 'ASN:plan1': 14, 'TRP:plan': 3, 'ASP:plan': 51, 'PHE:plan': 8, 'GLU:plan': 49, 'ARG:plan': 16} Unresolved non-hydrogen planarities: 678 Chain: "5" Number of atoms: 1620 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 1620 Classifications: {'RNA': 77} Modifications used: {'rna2p_pur': 6, 'rna2p_pyr': 7, 'rna3p_pur': 27, 'rna3p_pyr': 37} Link IDs: {'rna2p': 13, 'rna3p': 63} Chain: "4" Number of atoms: 1617 Number of conformers: 1 Conformer: "" Number of residues, atoms: 76, 1617 Classifications: {'RNA': 76} Modifications used: {'rna2p_pur': 8, 'rna2p_pyr': 6, 'rna3p_pur': 31, 'rna3p_pyr': 31} Link IDs: {'rna2p': 14, 'rna3p': 61} Chain breaks: 2 Chain: "X" Number of atoms: 124 Number of conformers: 1 Conformer: "" Number of residues, atoms: 22, 124 Classifications: {'peptide': 22} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 1, 'TRANS': 20} Unresolved non-hydrogen bonds: 69 Unresolved non-hydrogen angles: 82 Unresolved non-hydrogen dihedrals: 58 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLN:plan1': 2, 'PHE:plan': 1, 'ASN:plan1': 3, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 43 Chain: "z" Number of atoms: 239 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 239 Classifications: {'RNA': 11} Modifications used: {'rna2p_pur': 1, 'rna2p_pyr': 1, 'rna3p_pur': 7, 'rna3p_pyr': 2} Link IDs: {'rna2p': 2, 'rna3p': 8} Chain: "6" Number of atoms: 927 Number of conformers: 1 Conformer: "" Number of residues, atoms: 43, 927 Classifications: {'RNA': 43} Modifications used: {'rna2p_pur': 5, 'rna3p_pur': 22, 'rna3p_pyr': 16} Link IDs: {'rna2p': 5, 'rna3p': 37} Chain breaks: 1 Chain: "N" Number of atoms: 784 Number of conformers: 1 Conformer: "" Number of residues, atoms: 133, 784 Classifications: {'peptide': 133} Incomplete info: {'truncation_to_alanine': 84} Link IDs: {'PTRANS': 6, 'TRANS': 126} Chain breaks: 2 Unresolved non-hydrogen bonds: 278 Unresolved non-hydrogen angles: 345 Unresolved non-hydrogen dihedrals: 214 Unresolved non-hydrogen chiralities: 27 Planarities with less than four sites: {'GLN:plan1': 5, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 10, 'GLU:plan': 13, 'ARG:plan': 8} Unresolved non-hydrogen planarities: 152 Chain: "B" Number of atoms: 401 Number of conformers: 1 Conformer: "" Number of residues, atoms: 72, 401 Classifications: {'peptide': 72} Incomplete info: {'truncation_to_alanine': 51} Link IDs: {'PTRANS': 1, 'TRANS': 70} Chain breaks: 2 Unresolved non-hydrogen bonds: 191 Unresolved non-hydrogen angles: 240 Unresolved non-hydrogen dihedrals: 150 Unresolved non-hydrogen chiralities: 14 Planarities with less than four sites: {'GLN:plan1': 3, 'TYR:plan': 2, 'ASN:plan1': 2, 'ASP:plan': 5, 'PHE:plan': 1, 'GLU:plan': 11, 'ARG:plan': 6} Unresolved non-hydrogen planarities: 127 Chain: "7" Number of atoms: 219 Number of conformers: 1 Conformer: "" Number of residues, atoms: 36, 219 Classifications: {'peptide': 36} Incomplete info: {'truncation_to_alanine': 18} Link IDs: {'PTRANS': 1, 'TRANS': 34} Unresolved non-hydrogen bonds: 58 Unresolved non-hydrogen angles: 72 Unresolved non-hydrogen dihedrals: 46 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'PHE:plan': 1, 'GLU:plan': 5, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 29 Chain: "A" Number of atoms: 36 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 36 Unusual residues: {'IHP': 1} Classifications: {'undetermined': 1} Time building chain proxies: 18.05, per 1000 atoms: 0.61 Number of scatterers: 29527 At special positions: 0 Unit cell: (204.16, 140.36, 126.44, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 44 16.00 P 213 15.00 O 5916 8.00 N 5514 7.00 C 17840 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: 13.85 Conformation dependent library (CDL) restraints added in 5.2 seconds 7872 Ramachandran restraints generated. 3936 Oldfield, 0 Emsley, 3936 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 7538 Finding SS restraints... Secondary structure from input PDB file: 165 helices and 35 sheets defined 48.8% alpha, 10.0% beta 41 base pairs and 105 stacking pairs defined. Time for finding SS restraints: 10.57 Creating SS restraints... Processing helix chain 'G' and resid 241 through 255 Processing helix chain 'G' and resid 277 through 281 removed outlier: 3.670A pdb=" N GLU G 280 " --> pdb=" O ASP G 277 " (cutoff:3.500A) Processing helix chain 'G' and resid 287 through 292 Processing helix chain 'G' and resid 308 through 316 Processing helix chain 'G' and resid 318 through 328 Processing helix chain 'G' and resid 329 through 354 removed outlier: 3.502A pdb=" N ASP G 353 " --> pdb=" O LYS G 349 " (cutoff:3.500A) Processing helix chain 'D' and resid 10 through 20 Processing helix chain 'D' and resid 35 through 52 removed outlier: 3.951A pdb=" N GLU D 50 " --> pdb=" O TYR D 46 " (cutoff:3.500A) removed outlier: 4.385A pdb=" N LYS D 51 " --> pdb=" O SER D 47 " (cutoff:3.500A) Processing helix chain 'D' and resid 66 through 70 removed outlier: 3.936A pdb=" N PHE D 69 " --> pdb=" O VAL D 66 " (cutoff:3.500A) Processing helix chain 'D' and resid 108 through 126 removed outlier: 3.547A pdb=" N MET D 112 " --> pdb=" O ASP D 108 " (cutoff:3.500A) Processing helix chain 'L' and resid 356 through 366 Processing helix chain 'L' and resid 368 through 374 removed outlier: 3.615A pdb=" N GLN L 374 " --> pdb=" O GLU L 370 " (cutoff:3.500A) Processing helix chain 'A' and resid 62 through 73 removed outlier: 4.146A pdb=" N VAL A 66 " --> pdb=" O PRO A 62 " (cutoff:3.500A) Processing helix chain 'A' and resid 79 through 83 removed outlier: 4.012A pdb=" N ARG A 82 " --> pdb=" O ARG A 79 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N HIS A 83 " --> pdb=" O LYS A 80 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 79 through 83' Processing helix chain 'A' and resid 85 through 93 removed outlier: 3.663A pdb=" N ALA A 91 " --> pdb=" O VAL A 87 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N LEU A 92 " --> pdb=" O TYR A 88 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LYS A 93 " --> pdb=" O LEU A 89 " (cutoff:3.500A) Processing helix chain 'A' and resid 94 through 105 removed outlier: 3.808A pdb=" N ALA A 98 " --> pdb=" O TYR A 94 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N VAL A 99 " --> pdb=" O MET A 95 " (cutoff:3.500A) Processing helix chain 'A' and resid 136 through 158 Processing helix chain 'A' and resid 231 through 243 Processing helix chain 'A' and resid 251 through 255 Processing helix chain 'A' and resid 259 through 268 Processing helix chain 'A' and resid 285 through 290 removed outlier: 4.092A pdb=" N ASP A 290 " --> pdb=" O ILE A 286 " (cutoff:3.500A) Processing helix chain 'A' and resid 309 through 316 Processing helix chain 'A' and resid 395 through 405 removed outlier: 4.464A pdb=" N ALA A 399 " --> pdb=" O THR A 395 " (cutoff:3.500A) removed outlier: 4.577A pdb=" N ASN A 400 " --> pdb=" O ASP A 396 " (cutoff:3.500A) Processing helix chain 'A' and resid 408 through 413 removed outlier: 4.040A pdb=" N LEU A 413 " --> pdb=" O ARG A 409 " (cutoff:3.500A) Processing helix chain 'A' and resid 427 through 432 removed outlier: 3.694A pdb=" N TYR A 431 " --> pdb=" O VAL A 427 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ARG A 432 " --> pdb=" O LYS A 428 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 427 through 432' Processing helix chain 'A' and resid 440 through 460 removed outlier: 3.691A pdb=" N LYS A 460 " --> pdb=" O LEU A 456 " (cutoff:3.500A) Processing helix chain 'A' and resid 471 through 479 Processing helix chain 'A' and resid 488 through 509 Processing helix chain 'A' and resid 531 through 538 Processing helix chain 'A' and resid 541 through 566 Processing helix chain 'A' and resid 570 through 590 removed outlier: 6.371A pdb=" N GLY A 586 " --> pdb=" O PHE A 582 " (cutoff:3.500A) removed outlier: 6.361A pdb=" N GLN A 587 " --> pdb=" O ALA A 583 " (cutoff:3.500A) Processing helix chain 'A' and resid 590 through 595 removed outlier: 4.409A pdb=" N TYR A 594 " --> pdb=" O GLY A 590 " (cutoff:3.500A) Processing helix chain 'A' and resid 597 through 617 removed outlier: 3.784A pdb=" N GLN A 601 " --> pdb=" O LYS A 597 " (cutoff:3.500A) Processing helix chain 'A' and resid 630 through 657 removed outlier: 3.863A pdb=" N VAL A 636 " --> pdb=" O ALA A 632 " (cutoff:3.500A) Proline residue: A 646 - end of helix Processing helix chain 'A' and resid 676 through 697 Processing helix chain 'A' and resid 703 through 722 removed outlier: 4.218A pdb=" N ARG A 707 " --> pdb=" O GLN A 703 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N THR A 708 " --> pdb=" O ASN A 704 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N GLN A 711 " --> pdb=" O ARG A 707 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N HIS A 712 " --> pdb=" O THR A 708 " (cutoff:3.500A) Processing helix chain 'A' and resid 732 through 764 Processing helix chain 'A' and resid 768 through 798 Processing helix chain 'A' and resid 804 through 821 Processing helix chain 'A' and resid 834 through 848 Processing helix chain 'A' and resid 857 through 873 Processing helix chain 'A' and resid 873 through 887 Processing helix chain 'A' and resid 912 through 933 Processing helix chain 'A' and resid 947 through 962 removed outlier: 3.553A pdb=" N LEU A 962 " --> pdb=" O GLY A 958 " (cutoff:3.500A) Processing helix chain 'A' and resid 966 through 970 removed outlier: 3.510A pdb=" N SER A 969 " --> pdb=" O TRP A 966 " (cutoff:3.500A) Processing helix chain 'A' and resid 989 through 1001 removed outlier: 3.511A pdb=" N LEU A 993 " --> pdb=" O ASP A 989 " (cutoff:3.500A) Processing helix chain 'A' and resid 1002 through 1014 Processing helix chain 'A' and resid 1036 through 1054 Processing helix chain 'A' and resid 1054 through 1063 Processing helix chain 'A' and resid 1076 through 1083 removed outlier: 4.230A pdb=" N HIS A1083 " --> pdb=" O THR A1079 " (cutoff:3.500A) Processing helix chain 'A' and resid 1103 through 1117 Processing helix chain 'A' and resid 1123 through 1128 removed outlier: 4.030A pdb=" N GLY A1127 " --> pdb=" O ASN A1124 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N TYR A1128 " --> pdb=" O ILE A1125 " (cutoff:3.500A) Processing helix chain 'A' and resid 1143 through 1161 Processing helix chain 'A' and resid 1233 through 1250 Processing helix chain 'A' and resid 1255 through 1274 Processing helix chain 'A' and resid 1274 through 1281 Processing helix chain 'A' and resid 1281 through 1304 Processing helix chain 'A' and resid 1313 through 1318 Processing helix chain 'A' and resid 1336 through 1339 Processing helix chain 'A' and resid 1367 through 1372 Processing helix chain 'A' and resid 1374 through 1398 removed outlier: 4.089A pdb=" N ALA A1398 " --> pdb=" O GLN A1394 " (cutoff:3.500A) Processing helix chain 'A' and resid 1406 through 1412 Processing helix chain 'A' and resid 1426 through 1433 removed outlier: 3.982A pdb=" N TYR A1432 " --> pdb=" O HIS A1428 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N ASP A1433 " --> pdb=" O THR A1429 " (cutoff:3.500A) Processing helix chain 'A' and resid 1435 through 1447 removed outlier: 4.170A pdb=" N ARG A1439 " --> pdb=" O GLY A1435 " (cutoff:3.500A) removed outlier: 4.370A pdb=" N GLN A1444 " --> pdb=" O THR A1440 " (cutoff:3.500A) removed outlier: 4.820A pdb=" N TYR A1445 " --> pdb=" O ASP A1441 " (cutoff:3.500A) Processing helix chain 'A' and resid 1468 through 1478 removed outlier: 3.957A pdb=" N THR A1472 " --> pdb=" O ASN A1468 " (cutoff:3.500A) Processing helix chain 'A' and resid 1479 through 1486 Processing helix chain 'A' and resid 1487 through 1488 No H-bonds generated for 'chain 'A' and resid 1487 through 1488' Processing helix chain 'A' and resid 1489 through 1493 Processing helix chain 'A' and resid 1507 through 1517 removed outlier: 3.576A pdb=" N LYS A1517 " --> pdb=" O MET A1513 " (cutoff:3.500A) Processing helix chain 'A' and resid 1519 through 1528 Processing helix chain 'A' and resid 1528 through 1538 removed outlier: 3.676A pdb=" N ARG A1532 " --> pdb=" O GLN A1528 " (cutoff:3.500A) Processing helix chain 'A' and resid 1538 through 1543 Processing helix chain 'A' and resid 1566 through 1577 Processing helix chain 'A' and resid 1580 through 1600 Processing helix chain 'A' and resid 1615 through 1620 removed outlier: 3.754A pdb=" N SER A1619 " --> pdb=" O PRO A1616 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N TYR A1620 " --> pdb=" O ARG A1617 " (cutoff:3.500A) Processing helix chain 'A' and resid 1651 through 1654 Processing helix chain 'A' and resid 1675 through 1689 Processing helix chain 'A' and resid 1722 through 1737 Processing helix chain 'A' and resid 1737 through 1751 Processing helix chain 'A' and resid 1764 through 1770 removed outlier: 3.563A pdb=" N GLY A1769 " --> pdb=" O SER A1765 " (cutoff:3.500A) Processing helix chain 'A' and resid 1781 through 1787 removed outlier: 3.756A pdb=" N VAL A1785 " --> pdb=" O ASP A1781 " (cutoff:3.500A) Processing helix chain 'A' and resid 1811 through 1815 Processing helix chain 'A' and resid 1823 through 1828 Processing helix chain 'A' and resid 1833 through 1852 Processing helix chain 'A' and resid 1865 through 1877 removed outlier: 3.577A pdb=" N ASP A1870 " --> pdb=" O LYS A1866 " (cutoff:3.500A) Proline residue: A1871 - end of helix Processing helix chain 'A' and resid 1893 through 1899 removed outlier: 4.062A pdb=" N LEU A1897 " --> pdb=" O PHE A1893 " (cutoff:3.500A) Processing helix chain 'A' and resid 1899 through 1909 Processing helix chain 'A' and resid 1920 through 1926 Processing helix chain 'A' and resid 1928 through 1946 removed outlier: 3.805A pdb=" N PHE A1933 " --> pdb=" O SER A1929 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N SER A1934 " --> pdb=" O TYR A1930 " (cutoff:3.500A) Processing helix chain 'A' and resid 1946 through 1954 Processing helix chain 'A' and resid 1955 through 1960 Processing helix chain 'A' and resid 1973 through 1994 removed outlier: 3.631A pdb=" N ILE A1977 " --> pdb=" O ASP A1973 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N GLN A1982 " --> pdb=" O LYS A1978 " (cutoff:3.500A) Processing helix chain 'A' and resid 2003 through 2012 Processing helix chain 'R' and resid 370 through 377 Processing helix chain 'R' and resid 394 through 402 Processing helix chain 'R' and resid 431 through 442 removed outlier: 3.775A pdb=" N ARG R 440 " --> pdb=" O VAL R 436 " (cutoff:3.500A) Processing helix chain 'R' and resid 461 through 472 Processing helix chain 'U' and resid 101 through 105 removed outlier: 4.149A pdb=" N CYS U 105 " --> pdb=" O ARG U 101 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 101 through 105' Processing helix chain 'U' and resid 105 through 111 removed outlier: 4.294A pdb=" N ASP U 109 " --> pdb=" O CYS U 105 " (cutoff:3.500A) Processing helix chain 'U' and resid 150 through 160 Processing helix chain 'U' and resid 183 through 186 removed outlier: 3.543A pdb=" N LEU U 186 " --> pdb=" O ASP U 183 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 183 through 186' Processing helix chain 'U' and resid 187 through 194 Processing helix chain 'U' and resid 198 through 207 removed outlier: 3.555A pdb=" N ASN U 204 " --> pdb=" O GLN U 200 " (cutoff:3.500A) Processing helix chain 'U' and resid 233 through 245 removed outlier: 3.608A pdb=" N ASN U 237 " --> pdb=" O ASN U 233 " (cutoff:3.500A) Processing helix chain 'U' and resid 246 through 255 Processing helix chain 'U' and resid 255 through 262 removed outlier: 4.047A pdb=" N ILE U 262 " --> pdb=" O ASN U 258 " (cutoff:3.500A) Processing helix chain 'U' and resid 269 through 286 Processing helix chain 'U' and resid 296 through 307 Processing helix chain 'U' and resid 318 through 335 Processing helix chain 'U' and resid 343 through 349 removed outlier: 3.629A pdb=" N PHE U 349 " --> pdb=" O VAL U 345 " (cutoff:3.500A) Processing helix chain 'U' and resid 366 through 376 Processing helix chain 'U' and resid 415 through 420 Processing helix chain 'U' and resid 479 through 485 Processing helix chain 'U' and resid 486 through 490 removed outlier: 3.542A pdb=" N ALA U 490 " --> pdb=" O GLU U 487 " (cutoff:3.500A) Processing helix chain 'S' and resid 721 through 735 Processing helix chain 'S' and resid 739 through 759 Processing helix chain 'S' and resid 767 through 776 removed outlier: 3.786A pdb=" N GLN S 776 " --> pdb=" O LEU S 772 " (cutoff:3.500A) Processing helix chain 'C' and resid 117 through 125 removed outlier: 3.597A pdb=" N MET C 123 " --> pdb=" O LEU C 119 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ASP C 124 " --> pdb=" O ALA C 120 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N ASN C 125 " --> pdb=" O ASP C 121 " (cutoff:3.500A) Processing helix chain 'C' and resid 138 through 154 removed outlier: 3.771A pdb=" N LYS C 142 " --> pdb=" O LEU C 138 " (cutoff:3.500A) Processing helix chain 'C' and resid 171 through 178 Processing helix chain 'C' and resid 211 through 222 removed outlier: 3.672A pdb=" N VAL C 215 " --> pdb=" O PHE C 211 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ALA C 217 " --> pdb=" O ASP C 213 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N GLY C 218 " --> pdb=" O GLU C 214 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N ARG C 220 " --> pdb=" O THR C 216 " (cutoff:3.500A) Processing helix chain 'C' and resid 236 through 249 Processing helix chain 'C' and resid 259 through 265 removed outlier: 4.108A pdb=" N LEU C 263 " --> pdb=" O LYS C 259 " (cutoff:3.500A) Processing helix chain 'C' and resid 270 through 293 Processing helix chain 'C' and resid 295 through 299 removed outlier: 3.987A pdb=" N ILE C 299 " --> pdb=" O GLU C 296 " (cutoff:3.500A) Processing helix chain 'C' and resid 319 through 331 Processing helix chain 'C' and resid 335 through 344 Processing helix chain 'C' and resid 367 through 373 Processing helix chain 'C' and resid 373 through 387 removed outlier: 3.611A pdb=" N LEU C 377 " --> pdb=" O ILE C 373 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N ASP C 387 " --> pdb=" O GLN C 383 " (cutoff:3.500A) Processing helix chain 'C' and resid 392 through 399 Processing helix chain 'C' and resid 404 through 410 Processing helix chain 'C' and resid 411 through 424 Processing helix chain 'C' and resid 427 through 438 removed outlier: 3.547A pdb=" N VAL C 431 " --> pdb=" O PHE C 427 " (cutoff:3.500A) Processing helix chain 'C' and resid 440 through 453 removed outlier: 4.810A pdb=" N LYS C 446 " --> pdb=" O LYS C 442 " (cutoff:3.500A) Proline residue: C 447 - end of helix Processing helix chain 'C' and resid 459 through 468 Processing helix chain 'C' and resid 518 through 520 No H-bonds generated for 'chain 'C' and resid 518 through 520' Processing helix chain 'C' and resid 596 through 598 No H-bonds generated for 'chain 'C' and resid 596 through 598' Processing helix chain 'C' and resid 599 through 614 removed outlier: 3.568A pdb=" N MET C 603 " --> pdb=" O GLU C 599 " (cutoff:3.500A) Processing helix chain 'C' and resid 633 through 647 Processing helix chain 'C' and resid 695 through 702 removed outlier: 3.709A pdb=" N ASP C 699 " --> pdb=" O GLY C 695 " (cutoff:3.500A) Processing helix chain 'C' and resid 710 through 721 Processing helix chain 'C' and resid 725 through 731 Processing helix chain 'C' and resid 736 through 740 removed outlier: 3.627A pdb=" N ALA C 739 " --> pdb=" O GLY C 736 " (cutoff:3.500A) Processing helix chain 'C' and resid 754 through 762 removed outlier: 4.559A pdb=" N LEU C 758 " --> pdb=" O VAL C 754 " (cutoff:3.500A) Processing helix chain 'C' and resid 762 through 776 Processing helix chain 'C' and resid 799 through 803 Processing helix chain 'C' and resid 804 through 807 Processing helix chain 'C' and resid 808 through 823 Processing helix chain 'C' and resid 842 through 853 Processing helix chain 'C' and resid 877 through 881 removed outlier: 3.786A pdb=" N PHE C 881 " --> pdb=" O ALA C 877 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 877 through 881' Processing helix chain 'C' and resid 882 through 891 Processing helix chain 'C' and resid 925 through 927 No H-bonds generated for 'chain 'C' and resid 925 through 927' Processing helix chain 'C' and resid 928 through 942 Processing helix chain 'N' and resid 18 through 24 removed outlier: 3.839A pdb=" N GLY N 24 " --> pdb=" O GLY N 20 " (cutoff:3.500A) Processing helix chain 'N' and resid 97 through 114 Processing helix chain 'N' and resid 116 through 135 removed outlier: 3.620A pdb=" N GLU N 134 " --> pdb=" O LYS N 130 " (cutoff:3.500A) Processing helix chain 'N' and resid 137 through 141 Processing helix chain 'N' and resid 142 through 150 removed outlier: 4.096A pdb=" N ALA N 150 " --> pdb=" O LYS N 146 " (cutoff:3.500A) Processing helix chain 'N' and resid 153 through 159 removed outlier: 3.863A pdb=" N TRP N 157 " --> pdb=" O THR N 153 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N SER N 159 " --> pdb=" O GLU N 155 " (cutoff:3.500A) Processing helix chain 'N' and resid 240 through 259 removed outlier: 3.949A pdb=" N GLY N 244 " --> pdb=" O MET N 240 " (cutoff:3.500A) Processing helix chain 'N' and resid 260 through 262 No H-bonds generated for 'chain 'N' and resid 260 through 262' Processing helix chain 'B' and resid 46 through 50 removed outlier: 4.032A pdb=" N THR B 50 " --> pdb=" O LEU B 47 " (cutoff:3.500A) Processing helix chain 'B' and resid 63 through 83 Processing helix chain 'B' and resid 198 through 202 removed outlier: 4.261A pdb=" N ASN B 202 " --> pdb=" O TYR B 199 " (cutoff:3.500A) Processing helix chain '7' and resid 458 through 473 Processing sheet with id=AA1, first strand: chain 'D' and resid 7 through 8 removed outlier: 4.524A pdb=" N ASP D 62 " --> pdb=" O LEU D 8 " (cutoff:3.500A) removed outlier: 7.302A pdb=" N VAL D 61 " --> pdb=" O VAL D 27 " (cutoff:3.500A) removed outlier: 6.341A pdb=" N ARG D 29 " --> pdb=" O VAL D 61 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'D' and resid 7 through 8 removed outlier: 4.524A pdb=" N ASP D 62 " --> pdb=" O LEU D 8 " (cutoff:3.500A) removed outlier: 7.302A pdb=" N VAL D 61 " --> pdb=" O VAL D 27 " (cutoff:3.500A) removed outlier: 6.341A pdb=" N ARG D 29 " --> pdb=" O VAL D 61 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N VAL D 26 " --> pdb=" O PHE D 84 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'D' and resid 91 through 93 removed outlier: 5.872A pdb=" N MET D 91 " --> pdb=" O VAL D 130 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA3 Processing sheet with id=AA4, first strand: chain 'L' and resid 377 through 379 Processing sheet with id=AA5, first strand: chain 'A' and resid 127 through 129 Processing sheet with id=AA6, first strand: chain 'A' and resid 134 through 135 removed outlier: 3.980A pdb=" N ARG A 419 " --> pdb=" O VAL A 135 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 227 through 229 Processing sheet with id=AA8, first strand: chain 'A' and resid 516 through 518 Processing sheet with id=AA9, first strand: chain 'A' and resid 905 through 910 Processing sheet with id=AB1, first strand: chain 'A' and resid 1085 through 1090 removed outlier: 6.673A pdb=" N PHE A1098 " --> pdb=" O ARG A1086 " (cutoff:3.500A) removed outlier: 4.336A pdb=" N PHE A1088 " --> pdb=" O HIS A1096 " (cutoff:3.500A) removed outlier: 6.762A pdb=" N HIS A1096 " --> pdb=" O PHE A1088 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N ARG A1090 " --> pdb=" O ARG A1094 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N ARG A1094 " --> pdb=" O ARG A1090 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 1185 through 1187 Processing sheet with id=AB3, first strand: chain 'A' and resid 1341 through 1345 Processing sheet with id=AB4, first strand: chain 'A' and resid 1552 through 1554 Processing sheet with id=AB5, first strand: chain 'A' and resid 1606 through 1611 removed outlier: 8.480A pdb=" N VAL A1701 " --> pdb=" O LYS A1659 " (cutoff:3.500A) removed outlier: 6.105A pdb=" N TRP A1661 " --> pdb=" O VAL A1701 " (cutoff:3.500A) removed outlier: 7.357A pdb=" N ILE A1703 " --> pdb=" O TRP A1661 " (cutoff:3.500A) removed outlier: 5.856A pdb=" N ASP A1663 " --> pdb=" O ILE A1703 " (cutoff:3.500A) removed outlier: 7.493A pdb=" N ILE A1705 " --> pdb=" O ASP A1663 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLN A1665 " --> pdb=" O ILE A1705 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'A' and resid 1638 through 1639 Processing sheet with id=AB7, first strand: chain 'A' and resid 1777 through 1778 removed outlier: 3.649A pdb=" N TRP A1778 " --> pdb=" O GLN A1860 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB7 Processing sheet with id=AB8, first strand: chain 'A' and resid 1788 through 1790 Processing sheet with id=AB9, first strand: chain 'A' and resid 1817 through 1819 removed outlier: 3.806A pdb=" N PHE A1917 " --> pdb=" O LEU A1817 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU A1819 " --> pdb=" O VAL A1915 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'R' and resid 412 through 414 removed outlier: 5.013A pdb=" N TYR R 424 " --> pdb=" O ILE R 413 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'U' and resid 142 through 143 Processing sheet with id=AC3, first strand: chain 'U' and resid 352 through 353 Processing sheet with id=AC4, first strand: chain 'U' and resid 356 through 358 Processing sheet with id=AC5, first strand: chain 'U' and resid 449 through 453 removed outlier: 6.004A pdb=" N ALA U 547 " --> pdb=" O HIS U 505 " (cutoff:3.500A) removed outlier: 6.005A pdb=" N HIS U 505 " --> pdb=" O ALA U 547 " (cutoff:3.500A) removed outlier: 6.885A pdb=" N LYS U 553 " --> pdb=" O LEU U 499 " (cutoff:3.500A) removed outlier: 6.207A pdb=" N LEU U 499 " --> pdb=" O LYS U 553 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'U' and resid 457 through 459 Processing sheet with id=AC7, first strand: chain 'C' and resid 184 through 185 Processing sheet with id=AC8, first strand: chain 'C' and resid 184 through 185 removed outlier: 3.866A pdb=" N ARG C 130 " --> pdb=" O LEU C 199 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASN C 201 " --> pdb=" O ARG C 130 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N GLY C 224 " --> pdb=" O ASN C 131 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'C' and resid 228 through 230 removed outlier: 6.130A pdb=" N ILE C 229 " --> pdb=" O ASN C 258 " (cutoff:3.500A) removed outlier: 6.724A pdb=" N VAL C 255 " --> pdb=" O CYS C 308 " (cutoff:3.500A) removed outlier: 7.173A pdb=" N SER C 310 " --> pdb=" O VAL C 255 " (cutoff:3.500A) removed outlier: 5.302A pdb=" N ILE C 257 " --> pdb=" O SER C 310 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'C' and resid 349 through 350 Processing sheet with id=AD2, first strand: chain 'C' and resid 522 through 526 removed outlier: 3.803A pdb=" N GLN C 523 " --> pdb=" O VAL C 509 " (cutoff:3.500A) removed outlier: 6.672A pdb=" N HIS C 477 " --> pdb=" O VAL C 496 " (cutoff:3.500A) removed outlier: 5.339A pdb=" N VAL C 496 " --> pdb=" O HIS C 477 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N THR C 479 " --> pdb=" O GLY C 494 " (cutoff:3.500A) removed outlier: 7.239A pdb=" N GLY C 494 " --> pdb=" O THR C 479 " (cutoff:3.500A) removed outlier: 6.750A pdb=" N MET C 481 " --> pdb=" O ALA C 492 " (cutoff:3.500A) removed outlier: 7.031A pdb=" N ALA C 492 " --> pdb=" O MET C 481 " (cutoff:3.500A) removed outlier: 6.697A pdb=" N SER C 483 " --> pdb=" O PHE C 490 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N PHE C 490 " --> pdb=" O SER C 483 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'C' and resid 501 through 502 Processing sheet with id=AD4, first strand: chain 'C' and resid 618 through 621 removed outlier: 3.896A pdb=" N HIS C 627 " --> pdb=" O VAL C 592 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'C' and resid 618 through 621 removed outlier: 3.896A pdb=" N HIS C 627 " --> pdb=" O VAL C 592 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'C' and resid 663 through 666 removed outlier: 6.415A pdb=" N PHE C 874 " --> pdb=" O VAL C 857 " (cutoff:3.500A) removed outlier: 6.025A pdb=" N VAL C 857 " --> pdb=" O PHE C 874 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'C' and resid 663 through 666 removed outlier: 6.782A pdb=" N LEU C 827 " --> pdb=" O ILE C 906 " (cutoff:3.500A) removed outlier: 4.518A pdb=" N ILE C 906 " --> pdb=" O LEU C 827 " (cutoff:3.500A) removed outlier: 6.435A pdb=" N GLU C 829 " --> pdb=" O TRP C 904 " (cutoff:3.500A) removed outlier: 4.667A pdb=" N TRP C 904 " --> pdb=" O GLU C 829 " (cutoff:3.500A) removed outlier: 6.772A pdb=" N TYR C 831 " --> pdb=" O HIS C 902 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'C' and resid 674 through 678 removed outlier: 6.916A pdb=" N LYS C 684 " --> pdb=" O ALA C 794 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N ALA C 794 " --> pdb=" O LYS C 684 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N THR C 686 " --> pdb=" O LEU C 792 " (cutoff:3.500A) removed outlier: 6.602A pdb=" N ILE C 744 " --> pdb=" O PHE C 789 " (cutoff:3.500A) removed outlier: 7.674A pdb=" N ILE C 791 " --> pdb=" O ILE C 744 " (cutoff:3.500A) removed outlier: 7.202A pdb=" N VAL C 746 " --> pdb=" O ILE C 791 " (cutoff:3.500A) removed outlier: 7.933A pdb=" N ASP C 793 " --> pdb=" O VAL C 746 " (cutoff:3.500A) 1427 hydrogen bonds defined for protein. 4095 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 92 hydrogen bonds 140 hydrogen bond angles 0 basepair planarities 41 basepair parallelities 105 stacking parallelities Total time for adding SS restraints: 17.92 Time building geometry restraints manager: 14.70 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 7550 1.33 - 1.45: 6775 1.45 - 1.57: 15784 1.57 - 1.69: 413 1.69 - 1.81: 71 Bond restraints: 30593 Sorted by residual: bond pdb=" O16 IHP A2401 " pdb=" P6 IHP A2401 " ideal model delta sigma weight residual 1.672 1.603 0.069 2.00e-02 2.50e+03 1.19e+01 bond pdb=" C5 IHP A2401 " pdb=" O15 IHP A2401 " ideal model delta sigma weight residual 1.389 1.457 -0.068 2.00e-02 2.50e+03 1.17e+01 bond pdb=" O12 IHP A2401 " pdb=" P2 IHP A2401 " ideal model delta sigma weight residual 1.675 1.609 0.066 2.00e-02 2.50e+03 1.08e+01 bond pdb=" C1 IHP A2401 " pdb=" O11 IHP A2401 " ideal model delta sigma weight residual 1.392 1.451 -0.059 2.00e-02 2.50e+03 8.80e+00 bond pdb=" C3 IHP A2401 " pdb=" O13 IHP A2401 " ideal model delta sigma weight residual 1.393 1.447 -0.054 2.00e-02 2.50e+03 7.19e+00 ... (remaining 30588 not shown) Histogram of bond angle deviations from ideal: 98.42 - 105.56: 1650 105.56 - 112.70: 16571 112.70 - 119.84: 9263 119.84 - 126.98: 14723 126.98 - 134.12: 847 Bond angle restraints: 43054 Sorted by residual: angle pdb=" C LYS A 85 " pdb=" CA LYS A 85 " pdb=" CB LYS A 85 " ideal model delta sigma weight residual 116.54 109.75 6.79 1.15e+00 7.56e-01 3.49e+01 angle pdb=" C1 IHP A2401 " pdb=" C6 IHP A2401 " pdb=" C5 IHP A2401 " ideal model delta sigma weight residual 108.26 121.47 -13.21 3.00e+00 1.11e-01 1.94e+01 angle pdb=" C3 IHP A2401 " pdb=" C4 IHP A2401 " pdb=" C5 IHP A2401 " ideal model delta sigma weight residual 107.91 120.01 -12.10 3.00e+00 1.11e-01 1.63e+01 angle pdb=" C1 IHP A2401 " pdb=" C2 IHP A2401 " pdb=" C3 IHP A2401 " ideal model delta sigma weight residual 108.51 120.50 -11.99 3.00e+00 1.11e-01 1.60e+01 angle pdb=" N GLU A 789 " pdb=" CA GLU A 789 " pdb=" CB GLU A 789 " ideal model delta sigma weight residual 110.39 116.30 -5.91 1.66e+00 3.63e-01 1.27e+01 ... (remaining 43049 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.78: 17539 35.78 - 71.55: 634 71.55 - 107.33: 62 107.33 - 143.10: 2 143.10 - 178.88: 7 Dihedral angle restraints: 18244 sinusoidal: 6655 harmonic: 11589 Sorted by residual: dihedral pdb=" O4' U z 6 " pdb=" C1' U z 6 " pdb=" N1 U z 6 " pdb=" C2 U z 6 " ideal model delta sinusoidal sigma weight residual 200.00 36.92 163.08 1 1.50e+01 4.44e-03 8.35e+01 dihedral pdb=" O4' U 5 22 " pdb=" C1' U 5 22 " pdb=" N1 U 5 22 " pdb=" C2 U 5 22 " ideal model delta sinusoidal sigma weight residual -128.00 50.88 -178.88 1 1.70e+01 3.46e-03 6.64e+01 dihedral pdb=" O4' U 5 78 " pdb=" C1' U 5 78 " pdb=" N1 U 5 78 " pdb=" C2 U 5 78 " ideal model delta sinusoidal sigma weight residual -128.00 48.06 -176.06 1 1.70e+01 3.46e-03 6.64e+01 ... (remaining 18241 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.978: 5209 0.978 - 1.957: 0 1.957 - 2.935: 0 2.935 - 3.913: 0 3.913 - 4.892: 4 Chirality restraints: 5213 Sorted by residual: chirality pdb=" C2 IHP A2401 " pdb=" C1 IHP A2401 " pdb=" C3 IHP A2401 " pdb=" O12 IHP A2401 " both_signs ideal model delta sigma weight residual False -2.52 2.37 -4.89 2.00e-01 2.50e+01 5.98e+02 chirality pdb=" C5 IHP A2401 " pdb=" C4 IHP A2401 " pdb=" C6 IHP A2401 " pdb=" O15 IHP A2401 " both_signs ideal model delta sigma weight residual False -2.42 2.25 -4.67 2.00e-01 2.50e+01 5.44e+02 chirality pdb=" C1 IHP A2401 " pdb=" C2 IHP A2401 " pdb=" C6 IHP A2401 " pdb=" O11 IHP A2401 " both_signs ideal model delta sigma weight residual False 2.32 -2.28 4.60 2.00e-01 2.50e+01 5.29e+02 ... (remaining 5210 not shown) Planarity restraints: 4992 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C PRO A 463 " 0.069 5.00e-02 4.00e+02 1.07e-01 1.82e+01 pdb=" N PRO A 464 " -0.185 5.00e-02 4.00e+02 pdb=" CA PRO A 464 " 0.058 5.00e-02 4.00e+02 pdb=" CD PRO A 464 " 0.057 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CB TRP A1263 " 0.018 2.00e-02 2.50e+03 1.63e-02 6.61e+00 pdb=" CG TRP A1263 " -0.044 2.00e-02 2.50e+03 pdb=" CD1 TRP A1263 " 0.018 2.00e-02 2.50e+03 pdb=" CD2 TRP A1263 " -0.000 2.00e-02 2.50e+03 pdb=" NE1 TRP A1263 " -0.000 2.00e-02 2.50e+03 pdb=" CE2 TRP A1263 " 0.000 2.00e-02 2.50e+03 pdb=" CE3 TRP A1263 " 0.004 2.00e-02 2.50e+03 pdb=" CZ2 TRP A1263 " 0.002 2.00e-02 2.50e+03 pdb=" CZ3 TRP A1263 " 0.002 2.00e-02 2.50e+03 pdb=" CH2 TRP A1263 " 0.001 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C ASP C 910 " -0.036 5.00e-02 4.00e+02 5.50e-02 4.84e+00 pdb=" N PRO C 911 " 0.095 5.00e-02 4.00e+02 pdb=" CA PRO C 911 " -0.029 5.00e-02 4.00e+02 pdb=" CD PRO C 911 " -0.031 5.00e-02 4.00e+02 ... (remaining 4989 not shown) Histogram of nonbonded interaction distances: 2.21 - 2.75: 3382 2.75 - 3.29: 30113 3.29 - 3.82: 52468 3.82 - 4.36: 54004 4.36 - 4.90: 88097 Nonbonded interactions: 228064 Sorted by model distance: nonbonded pdb=" O PHE A 540 " pdb=" O2' A z -3 " model vdw 2.209 2.440 nonbonded pdb=" O PHE A1684 " pdb=" OG1 THR A1688 " model vdw 2.220 2.440 nonbonded pdb=" O TRP A 966 " pdb=" OH TYR A1178 " model vdw 2.223 2.440 nonbonded pdb=" OG SER A 223 " pdb=" O5' U 5 12 " model vdw 2.241 2.440 nonbonded pdb=" O CYS A1190 " pdb=" OH TYR A1273 " model vdw 2.243 2.440 ... (remaining 228059 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=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 14.780 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.030 Extract box with map and model: 1.040 Check model and map are aligned: 0.220 Set scattering table: 0.260 Process input model: 93.810 Find NCS groups from input model: 0.430 Set up NCS constraints: 0.100 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:2.550 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 113.220 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7298 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 : 0.002 0.069 30593 Z= 0.150 Angle : 0.494 13.209 43054 Z= 0.257 Chirality : 0.135 4.892 5213 Planarity : 0.004 0.107 4992 Dihedral : 17.282 178.878 10706 Min Nonbonded Distance : 2.209 Molprobity Statistics. All-atom Clashscore : 9.47 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.18 % Favored : 96.80 % Rotamer: Outliers : 0.07 % Allowed : 0.43 % Favored : 99.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.95 (0.14), residues: 3936 helix: 2.13 (0.13), residues: 1679 sheet: -1.26 (0.25), residues: 411 loop : -0.27 (0.15), residues: 1846 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.044 0.001 TRP A1263 HIS 0.016 0.001 HIS G 248 PHE 0.019 0.001 PHE A 230 TYR 0.026 0.001 TYR A1044 ARG 0.007 0.000 ARG B 51 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7872 Ramachandran restraints generated. 3936 Oldfield, 0 Emsley, 3936 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7872 Ramachandran restraints generated. 3936 Oldfield, 0 Emsley, 3936 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 236 residues out of total 3568 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 235 time to evaluate : 2.828 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 697 MET cc_start: 0.8187 (tmm) cc_final: 0.7981 (tmm) REVERT: A 1292 GLU cc_start: 0.7460 (tp30) cc_final: 0.7094 (tp30) outliers start: 1 outliers final: 0 residues processed: 235 average time/residue: 0.3386 time to fit residues: 138.6382 Evaluate side-chains 201 residues out of total 3568 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 201 time to evaluate : 2.848 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 412 random chunks: chunk 347 optimal weight: 20.0000 chunk 312 optimal weight: 4.9990 chunk 173 optimal weight: 9.9990 chunk 106 optimal weight: 3.9990 chunk 210 optimal weight: 3.9990 chunk 166 optimal weight: 3.9990 chunk 322 optimal weight: 8.9990 chunk 124 optimal weight: 9.9990 chunk 196 optimal weight: 0.9990 chunk 240 optimal weight: 20.0000 chunk 374 optimal weight: 8.9990 overall best weight: 3.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 495 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 561 HIS ** A 610 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 731 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 139 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7432 moved from start: 0.1329 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.052 30593 Z= 0.344 Angle : 0.628 19.376 43054 Z= 0.323 Chirality : 0.042 0.380 5213 Planarity : 0.005 0.062 4992 Dihedral : 17.322 175.420 7376 Min Nonbonded Distance : 1.987 Molprobity Statistics. All-atom Clashscore : 14.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.67 % Favored : 94.33 % Rotamer: Outliers : 0.07 % Allowed : 6.61 % Favored : 93.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.39 (0.14), residues: 3936 helix: 1.57 (0.12), residues: 1751 sheet: -1.45 (0.26), residues: 375 loop : -0.64 (0.15), residues: 1810 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP A 966 HIS 0.016 0.002 HIS G 248 PHE 0.021 0.002 PHE A 387 TYR 0.020 0.002 TYR A 928 ARG 0.005 0.001 ARG C 220 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7872 Ramachandran restraints generated. 3936 Oldfield, 0 Emsley, 3936 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7872 Ramachandran restraints generated. 3936 Oldfield, 0 Emsley, 3936 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 220 residues out of total 3568 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 219 time to evaluate : 3.077 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: G 340 LEU cc_start: 0.9266 (mm) cc_final: 0.9001 (pp) REVERT: A 789 GLU cc_start: 0.8392 (mp0) cc_final: 0.8041 (mp0) REVERT: A 966 TRP cc_start: 0.8478 (m100) cc_final: 0.8220 (m100) REVERT: S 729 LEU cc_start: 0.9079 (mt) cc_final: 0.8841 (mt) outliers start: 1 outliers final: 1 residues processed: 220 average time/residue: 0.3496 time to fit residues: 131.7989 Evaluate side-chains 189 residues out of total 3568 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 188 time to evaluate : 3.185 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 412 random chunks: chunk 207 optimal weight: 20.0000 chunk 116 optimal weight: 0.8980 chunk 311 optimal weight: 0.6980 chunk 254 optimal weight: 20.0000 chunk 103 optimal weight: 3.9990 chunk 374 optimal weight: 8.9990 chunk 404 optimal weight: 0.6980 chunk 333 optimal weight: 6.9990 chunk 371 optimal weight: 8.9990 chunk 127 optimal weight: 0.7980 chunk 300 optimal weight: 0.0170 overall best weight: 0.6218 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 495 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 545 HIS ** A 723 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 731 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 139 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7327 moved from start: 0.1263 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.041 30593 Z= 0.139 Angle : 0.486 8.564 43054 Z= 0.247 Chirality : 0.039 0.382 5213 Planarity : 0.004 0.053 4992 Dihedral : 17.195 178.759 7376 Min Nonbonded Distance : 2.079 Molprobity Statistics. All-atom Clashscore : 10.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.58 % Favored : 96.42 % Rotamer: Outliers : 0.00 % Allowed : 3.62 % Favored : 96.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.81 (0.14), residues: 3936 helix: 2.04 (0.13), residues: 1737 sheet: -1.16 (0.26), residues: 380 loop : -0.54 (0.15), residues: 1819 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.001 TRP A1263 HIS 0.007 0.001 HIS A 755 PHE 0.015 0.001 PHE A 681 TYR 0.017 0.001 TYR A1091 ARG 0.010 0.000 ARG A 565 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7872 Ramachandran restraints generated. 3936 Oldfield, 0 Emsley, 3936 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7872 Ramachandran restraints generated. 3936 Oldfield, 0 Emsley, 3936 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 250 residues out of total 3568 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 250 time to evaluate : 3.334 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: G 340 LEU cc_start: 0.9274 (mm) cc_final: 0.8948 (pp) REVERT: D 4 MET cc_start: 0.8460 (pmm) cc_final: 0.8249 (ptp) REVERT: A 95 MET cc_start: 0.8417 (tpp) cc_final: 0.8022 (tpp) REVERT: A 600 ARG cc_start: 0.7861 (ptm160) cc_final: 0.7338 (ptm160) REVERT: S 729 LEU cc_start: 0.9039 (mt) cc_final: 0.8754 (mt) REVERT: C 902 HIS cc_start: 0.7533 (t-90) cc_final: 0.7326 (t-90) outliers start: 0 outliers final: 0 residues processed: 250 average time/residue: 0.3552 time to fit residues: 150.5780 Evaluate side-chains 204 residues out of total 3568 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 204 time to evaluate : 2.879 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 412 random chunks: chunk 370 optimal weight: 10.0000 chunk 281 optimal weight: 5.9990 chunk 194 optimal weight: 0.9980 chunk 41 optimal weight: 0.9980 chunk 178 optimal weight: 0.5980 chunk 251 optimal weight: 1.9990 chunk 376 optimal weight: 10.0000 chunk 398 optimal weight: 9.9990 chunk 196 optimal weight: 2.9990 chunk 356 optimal weight: 4.9990 chunk 107 optimal weight: 9.9990 overall best weight: 1.5184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 495 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 561 HIS ** A 723 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 731 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 139 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7364 moved from start: 0.1460 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 30593 Z= 0.185 Angle : 0.494 8.587 43054 Z= 0.254 Chirality : 0.039 0.378 5213 Planarity : 0.004 0.055 4992 Dihedral : 17.171 177.917 7376 Min Nonbonded Distance : 2.066 Molprobity Statistics. All-atom Clashscore : 11.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.83 % Favored : 95.17 % Rotamer: Outliers : 0.00 % Allowed : 3.27 % Favored : 96.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.81 (0.14), residues: 3936 helix: 2.01 (0.13), residues: 1743 sheet: -1.17 (0.27), residues: 358 loop : -0.53 (0.15), residues: 1835 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP A 750 HIS 0.012 0.001 HIS G 248 PHE 0.022 0.001 PHE A 207 TYR 0.021 0.001 TYR A1091 ARG 0.006 0.000 ARG B 51 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7872 Ramachandran restraints generated. 3936 Oldfield, 0 Emsley, 3936 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7872 Ramachandran restraints generated. 3936 Oldfield, 0 Emsley, 3936 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 234 residues out of total 3568 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 234 time to evaluate : 2.834 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: G 340 LEU cc_start: 0.9290 (mm) cc_final: 0.8956 (pp) REVERT: A 95 MET cc_start: 0.8593 (tpp) cc_final: 0.8193 (tpp) REVERT: A 600 ARG cc_start: 0.7644 (ptm160) cc_final: 0.7087 (ptm160) REVERT: A 789 GLU cc_start: 0.8329 (mp0) cc_final: 0.7949 (mp0) REVERT: S 729 LEU cc_start: 0.9074 (mt) cc_final: 0.8766 (mt) outliers start: 0 outliers final: 0 residues processed: 234 average time/residue: 0.3384 time to fit residues: 137.6642 Evaluate side-chains 193 residues out of total 3568 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 193 time to evaluate : 2.971 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 412 random chunks: chunk 331 optimal weight: 3.9990 chunk 226 optimal weight: 0.0870 chunk 5 optimal weight: 0.5980 chunk 296 optimal weight: 8.9990 chunk 164 optimal weight: 4.9990 chunk 339 optimal weight: 7.9990 chunk 275 optimal weight: 10.0000 chunk 0 optimal weight: 20.0000 chunk 203 optimal weight: 9.9990 chunk 357 optimal weight: 0.0970 chunk 100 optimal weight: 0.9980 overall best weight: 1.1558 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 495 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 561 HIS ** A 601 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 723 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 731 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 902 HIS N 139 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7345 moved from start: 0.1541 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.042 30593 Z= 0.158 Angle : 0.483 8.652 43054 Z= 0.247 Chirality : 0.039 0.363 5213 Planarity : 0.004 0.053 4992 Dihedral : 17.145 178.346 7376 Min Nonbonded Distance : 2.076 Molprobity Statistics. All-atom Clashscore : 10.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.60 % Favored : 95.40 % Rotamer: Outliers : 0.00 % Allowed : 2.63 % Favored : 97.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.83 (0.14), residues: 3936 helix: 2.05 (0.13), residues: 1743 sheet: -1.13 (0.26), residues: 373 loop : -0.54 (0.15), residues: 1820 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.001 TRP C 709 HIS 0.009 0.001 HIS B 79 PHE 0.016 0.001 PHE A 207 TYR 0.019 0.001 TYR A1091 ARG 0.003 0.000 ARG B 51 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7872 Ramachandran restraints generated. 3936 Oldfield, 0 Emsley, 3936 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7872 Ramachandran restraints generated. 3936 Oldfield, 0 Emsley, 3936 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 246 residues out of total 3568 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 246 time to evaluate : 3.177 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: G 340 LEU cc_start: 0.9250 (mm) cc_final: 0.8970 (pp) REVERT: A 95 MET cc_start: 0.8615 (tpp) cc_final: 0.8241 (tpp) REVERT: A 600 ARG cc_start: 0.7696 (ptm160) cc_final: 0.7127 (ptm160) REVERT: A 602 ILE cc_start: 0.9054 (pt) cc_final: 0.8790 (tp) REVERT: R 413 ILE cc_start: 0.7796 (pt) cc_final: 0.7576 (pt) REVERT: S 729 LEU cc_start: 0.9037 (mt) cc_final: 0.8774 (mt) outliers start: 0 outliers final: 0 residues processed: 246 average time/residue: 0.3423 time to fit residues: 145.7025 Evaluate side-chains 200 residues out of total 3568 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 200 time to evaluate : 2.949 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 412 random chunks: chunk 133 optimal weight: 0.3980 chunk 358 optimal weight: 8.9990 chunk 78 optimal weight: 0.7980 chunk 233 optimal weight: 0.0670 chunk 98 optimal weight: 0.7980 chunk 398 optimal weight: 10.0000 chunk 330 optimal weight: 2.9990 chunk 184 optimal weight: 9.9990 chunk 33 optimal weight: 0.5980 chunk 131 optimal weight: 5.9990 chunk 209 optimal weight: 2.9990 overall best weight: 0.5318 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 495 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 561 HIS ** A 601 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 610 HIS ** A 723 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 731 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 837 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 139 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7308 moved from start: 0.1577 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.043 30593 Z= 0.131 Angle : 0.471 8.715 43054 Z= 0.239 Chirality : 0.038 0.346 5213 Planarity : 0.003 0.054 4992 Dihedral : 17.077 179.746 7376 Min Nonbonded Distance : 2.094 Molprobity Statistics. All-atom Clashscore : 9.49 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.29 % Favored : 95.71 % Rotamer: Outliers : 0.00 % Allowed : 1.85 % Favored : 98.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.94 (0.14), residues: 3936 helix: 2.18 (0.12), residues: 1754 sheet: -1.05 (0.26), residues: 391 loop : -0.54 (0.15), residues: 1791 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP A 750 HIS 0.012 0.001 HIS G 248 PHE 0.013 0.001 PHE A 681 TYR 0.019 0.001 TYR A1091 ARG 0.006 0.000 ARG B 51 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7872 Ramachandran restraints generated. 3936 Oldfield, 0 Emsley, 3936 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7872 Ramachandran restraints generated. 3936 Oldfield, 0 Emsley, 3936 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 243 residues out of total 3568 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 243 time to evaluate : 2.893 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: G 340 LEU cc_start: 0.9268 (mm) cc_final: 0.8949 (pp) REVERT: A 95 MET cc_start: 0.8672 (tpp) cc_final: 0.8380 (tpp) REVERT: A 789 GLU cc_start: 0.8432 (mp0) cc_final: 0.8117 (mp0) REVERT: A 1031 ILE cc_start: 0.9202 (mm) cc_final: 0.8689 (mm) REVERT: R 413 ILE cc_start: 0.7762 (pt) cc_final: 0.7550 (pt) REVERT: S 729 LEU cc_start: 0.9022 (mt) cc_final: 0.8686 (mt) REVERT: C 635 LEU cc_start: 0.9119 (tp) cc_final: 0.8903 (tp) outliers start: 0 outliers final: 0 residues processed: 243 average time/residue: 0.3416 time to fit residues: 144.2100 Evaluate side-chains 201 residues out of total 3568 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 201 time to evaluate : 2.955 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 412 random chunks: chunk 384 optimal weight: 8.9990 chunk 44 optimal weight: 0.3980 chunk 227 optimal weight: 20.0000 chunk 291 optimal weight: 9.9990 chunk 225 optimal weight: 0.7980 chunk 335 optimal weight: 9.9990 chunk 222 optimal weight: 6.9990 chunk 397 optimal weight: 8.9990 chunk 248 optimal weight: 1.9990 chunk 242 optimal weight: 7.9990 chunk 183 optimal weight: 2.9990 overall best weight: 2.6386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 321 ASN ** A 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 495 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 561 HIS ** A 601 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 731 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 837 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 139 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7403 moved from start: 0.1888 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.053 30593 Z= 0.267 Angle : 0.555 9.254 43054 Z= 0.289 Chirality : 0.041 0.401 5213 Planarity : 0.004 0.057 4992 Dihedral : 17.228 176.083 7376 Min Nonbonded Distance : 2.056 Molprobity Statistics. All-atom Clashscore : 13.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.77 % Favored : 94.23 % Rotamer: Outliers : 0.00 % Allowed : 2.13 % Favored : 97.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.65 (0.14), residues: 3936 helix: 1.86 (0.12), residues: 1751 sheet: -1.17 (0.26), residues: 374 loop : -0.63 (0.15), residues: 1811 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP A1637 HIS 0.009 0.001 HIS C 642 PHE 0.024 0.002 PHE A1101 TYR 0.020 0.002 TYR A1091 ARG 0.004 0.001 ARG A1139 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7872 Ramachandran restraints generated. 3936 Oldfield, 0 Emsley, 3936 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7872 Ramachandran restraints generated. 3936 Oldfield, 0 Emsley, 3936 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 227 residues out of total 3568 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 227 time to evaluate : 3.043 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: G 340 LEU cc_start: 0.9300 (mm) cc_final: 0.8974 (pp) REVERT: A 95 MET cc_start: 0.8685 (tpp) cc_final: 0.8353 (tpp) REVERT: A 789 GLU cc_start: 0.8388 (mp0) cc_final: 0.8005 (mp0) REVERT: S 729 LEU cc_start: 0.9110 (mt) cc_final: 0.8814 (mt) outliers start: 0 outliers final: 0 residues processed: 227 average time/residue: 0.3382 time to fit residues: 136.0119 Evaluate side-chains 193 residues out of total 3568 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 193 time to evaluate : 3.053 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 412 random chunks: chunk 245 optimal weight: 0.0770 chunk 158 optimal weight: 0.7980 chunk 237 optimal weight: 30.0000 chunk 119 optimal weight: 7.9990 chunk 78 optimal weight: 0.9990 chunk 76 optimal weight: 2.9990 chunk 252 optimal weight: 6.9990 chunk 270 optimal weight: 8.9990 chunk 196 optimal weight: 0.7980 chunk 37 optimal weight: 0.9990 chunk 312 optimal weight: 0.0010 overall best weight: 0.5346 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 495 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 601 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 610 HIS ** A 723 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 731 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 837 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 139 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7319 moved from start: 0.1790 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.042 30593 Z= 0.133 Angle : 0.483 8.809 43054 Z= 0.244 Chirality : 0.039 0.342 5213 Planarity : 0.004 0.052 4992 Dihedral : 17.116 179.118 7376 Min Nonbonded Distance : 2.102 Molprobity Statistics. All-atom Clashscore : 10.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.76 % Favored : 96.24 % Rotamer: Outliers : 0.00 % Allowed : 0.64 % Favored : 99.36 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.90 (0.14), residues: 3936 helix: 2.10 (0.12), residues: 1772 sheet: -0.97 (0.27), residues: 363 loop : -0.58 (0.15), residues: 1801 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP A 750 HIS 0.011 0.001 HIS G 248 PHE 0.014 0.001 PHE A 681 TYR 0.017 0.001 TYR A1091 ARG 0.005 0.000 ARG A 593 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7872 Ramachandran restraints generated. 3936 Oldfield, 0 Emsley, 3936 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7872 Ramachandran restraints generated. 3936 Oldfield, 0 Emsley, 3936 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 236 residues out of total 3568 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 236 time to evaluate : 3.393 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: G 340 LEU cc_start: 0.9268 (mm) cc_final: 0.8942 (pp) REVERT: D 83 PHE cc_start: 0.8910 (m-80) cc_final: 0.8647 (m-80) REVERT: A 95 MET cc_start: 0.8693 (tpp) cc_final: 0.8354 (tpp) REVERT: A 637 TRP cc_start: 0.7759 (m100) cc_final: 0.7403 (m100) REVERT: A 789 GLU cc_start: 0.8357 (mp0) cc_final: 0.7959 (mp0) REVERT: A 1031 ILE cc_start: 0.9197 (mm) cc_final: 0.8756 (mm) REVERT: R 413 ILE cc_start: 0.7719 (pt) cc_final: 0.7508 (pt) REVERT: S 729 LEU cc_start: 0.9031 (mt) cc_final: 0.8728 (mt) outliers start: 0 outliers final: 0 residues processed: 236 average time/residue: 0.3467 time to fit residues: 142.9915 Evaluate side-chains 198 residues out of total 3568 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 198 time to evaluate : 3.726 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 412 random chunks: chunk 361 optimal weight: 9.9990 chunk 380 optimal weight: 10.0000 chunk 347 optimal weight: 7.9990 chunk 370 optimal weight: 8.9990 chunk 222 optimal weight: 1.9990 chunk 161 optimal weight: 1.9990 chunk 290 optimal weight: 0.0370 chunk 113 optimal weight: 0.6980 chunk 334 optimal weight: 4.9990 chunk 349 optimal weight: 1.9990 chunk 368 optimal weight: 10.0000 overall best weight: 1.3464 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 495 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 601 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 610 HIS ** A 723 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 731 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 837 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 139 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7346 moved from start: 0.1872 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 30593 Z= 0.175 Angle : 0.499 9.870 43054 Z= 0.253 Chirality : 0.039 0.351 5213 Planarity : 0.004 0.053 4992 Dihedral : 17.100 178.574 7376 Min Nonbonded Distance : 2.086 Molprobity Statistics. All-atom Clashscore : 10.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.80 % Favored : 95.20 % Rotamer: Outliers : 0.00 % Allowed : 0.64 % Favored : 99.36 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.93 (0.14), residues: 3936 helix: 2.15 (0.13), residues: 1762 sheet: -1.01 (0.27), residues: 373 loop : -0.56 (0.15), residues: 1801 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.056 0.002 TRP A 651 HIS 0.007 0.001 HIS A 755 PHE 0.017 0.001 PHE A 681 TYR 0.019 0.001 TYR A1091 ARG 0.004 0.000 ARG C 852 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7872 Ramachandran restraints generated. 3936 Oldfield, 0 Emsley, 3936 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7872 Ramachandran restraints generated. 3936 Oldfield, 0 Emsley, 3936 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 226 residues out of total 3568 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 226 time to evaluate : 3.556 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: G 340 LEU cc_start: 0.9285 (mm) cc_final: 0.8945 (pp) REVERT: D 83 PHE cc_start: 0.8881 (m-80) cc_final: 0.8603 (m-80) REVERT: A 95 MET cc_start: 0.8675 (tpp) cc_final: 0.8344 (tpp) REVERT: A 789 GLU cc_start: 0.8336 (mp0) cc_final: 0.8007 (mp0) REVERT: S 729 LEU cc_start: 0.9046 (mt) cc_final: 0.8751 (mt) outliers start: 0 outliers final: 0 residues processed: 226 average time/residue: 0.3626 time to fit residues: 146.1509 Evaluate side-chains 198 residues out of total 3568 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 198 time to evaluate : 3.173 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 412 random chunks: chunk 242 optimal weight: 0.0170 chunk 391 optimal weight: 0.6980 chunk 238 optimal weight: 7.9990 chunk 185 optimal weight: 8.9990 chunk 272 optimal weight: 40.0000 chunk 410 optimal weight: 2.9990 chunk 377 optimal weight: 10.0000 chunk 326 optimal weight: 0.0570 chunk 33 optimal weight: 0.6980 chunk 252 optimal weight: 5.9990 chunk 200 optimal weight: 50.0000 overall best weight: 0.8938 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 495 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 601 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 610 HIS ** A 723 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 731 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 837 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 139 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7320 moved from start: 0.1913 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.042 30593 Z= 0.146 Angle : 0.486 8.827 43054 Z= 0.245 Chirality : 0.039 0.333 5213 Planarity : 0.004 0.051 4992 Dihedral : 17.055 179.196 7376 Min Nonbonded Distance : 2.099 Molprobity Statistics. All-atom Clashscore : 9.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.27 % Favored : 95.73 % Rotamer: Outliers : 0.00 % Allowed : 0.21 % Favored : 99.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.99 (0.14), residues: 3936 helix: 2.20 (0.12), residues: 1763 sheet: -0.95 (0.26), residues: 378 loop : -0.54 (0.15), residues: 1795 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.072 0.002 TRP A 651 HIS 0.018 0.001 HIS G 248 PHE 0.017 0.001 PHE C 883 TYR 0.018 0.001 TYR A1091 ARG 0.004 0.000 ARG B 51 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7872 Ramachandran restraints generated. 3936 Oldfield, 0 Emsley, 3936 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7872 Ramachandran restraints generated. 3936 Oldfield, 0 Emsley, 3936 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 235 residues out of total 3568 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 235 time to evaluate : 2.924 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: G 340 LEU cc_start: 0.9278 (mm) cc_final: 0.8939 (pp) REVERT: D 83 PHE cc_start: 0.8889 (m-80) cc_final: 0.8601 (m-80) REVERT: A 95 MET cc_start: 0.8646 (tpp) cc_final: 0.8354 (tpp) REVERT: A 637 TRP cc_start: 0.7794 (m100) cc_final: 0.7485 (m100) REVERT: A 789 GLU cc_start: 0.8265 (mp0) cc_final: 0.7927 (mp0) REVERT: R 413 ILE cc_start: 0.7770 (pt) cc_final: 0.7547 (pt) REVERT: S 729 LEU cc_start: 0.9019 (mt) cc_final: 0.8716 (mt) outliers start: 0 outliers final: 0 residues processed: 235 average time/residue: 0.3500 time to fit residues: 142.4186 Evaluate side-chains 197 residues out of total 3568 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 197 time to evaluate : 2.918 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 412 random chunks: chunk 259 optimal weight: 0.9990 chunk 348 optimal weight: 0.0980 chunk 100 optimal weight: 0.9980 chunk 301 optimal weight: 1.9990 chunk 48 optimal weight: 1.9990 chunk 90 optimal weight: 0.8980 chunk 327 optimal weight: 1.9990 chunk 137 optimal weight: 5.9990 chunk 336 optimal weight: 10.0000 chunk 41 optimal weight: 0.3980 chunk 60 optimal weight: 10.0000 overall best weight: 0.6782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 495 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 601 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 723 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 731 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 139 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3706 r_free = 0.3706 target = 0.082318 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 71)----------------| | r_work = 0.3293 r_free = 0.3293 target = 0.064823 restraints weight = 165093.001| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 57)----------------| | r_work = 0.3328 r_free = 0.3328 target = 0.066216 restraints weight = 96497.058| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 44)----------------| | r_work = 0.3352 r_free = 0.3352 target = 0.067187 restraints weight = 66088.416| |-----------------------------------------------------------------------------| r_work (final): 0.3330 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7360 moved from start: 0.1972 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.045 30593 Z= 0.137 Angle : 0.480 8.984 43054 Z= 0.241 Chirality : 0.038 0.318 5213 Planarity : 0.004 0.049 4992 Dihedral : 16.988 179.851 7376 Min Nonbonded Distance : 2.104 Molprobity Statistics. All-atom Clashscore : 9.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.47 % Favored : 95.53 % Rotamer: Outliers : 0.00 % Allowed : 0.50 % Favored : 99.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.04 (0.14), residues: 3936 helix: 2.27 (0.13), residues: 1760 sheet: -1.01 (0.26), residues: 397 loop : -0.51 (0.15), residues: 1779 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.001 TRP A 749 HIS 0.010 0.001 HIS G 248 PHE 0.019 0.001 PHE A1551 TYR 0.019 0.001 TYR A1091 ARG 0.011 0.000 ARG A 565 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4989.35 seconds wall clock time: 90 minutes 29.27 seconds (5429.27 seconds total)