Starting phenix.real_space_refine on Sat Sep 28 10:35:46 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6z8k_11118/09_2024/6z8k_11118.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6z8k_11118/09_2024/6z8k_11118.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.02 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6z8k_11118/09_2024/6z8k_11118.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6z8k_11118/09_2024/6z8k_11118.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6z8k_11118/09_2024/6z8k_11118.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6z8k_11118/09_2024/6z8k_11118.cif" } resolution = 3.02 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: 7 Type Number sf(0) Gaussians Zn 1 6.06 5 P 44 5.49 5 Mg 1 5.21 5 S 114 5.16 5 C 11707 2.51 5 N 3120 2.21 5 O 3600 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 27 residue(s): 0.05s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5461/modules/chem_data/mon_lib" Total number of atoms: 18587 Number of models: 1 Model: "" Number of chains: 7 Chain: "C" Number of atoms: 217 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 217 Classifications: {'RNA': 10} Modifications used: {'p5*END': 1, 'rna2p_pur': 1, 'rna2p_pyr': 1, 'rna3p_pur': 5, 'rna3p_pyr': 3} Link IDs: {'rna2p': 2, 'rna3p': 7} Chain: "X" Number of atoms: 81 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 81 Classifications: {'RNA': 4} Modifications used: {'5*END': 1, 'rna3p_pur': 1, 'rna3p_pyr': 2} Link IDs: {'rna3p': 3} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Unresolved non-hydrogen dihedrals: 1 Chain: "H" Number of atoms: 231 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 231 Classifications: {'RNA': 11} Modifications used: {'rna2p_pur': 2, 'rna2p_pyr': 2, 'rna3p_pur': 3, 'rna3p_pyr': 4} Link IDs: {'rna2p': 3, 'rna3p': 7} Chain: "T" Number of atoms: 216 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 216 Classifications: {'RNA': 10} Modifications used: {'rna2p_pyr': 1, 'rna3p_pur': 6, 'rna3p_pyr': 3} Link IDs: {'rna3p': 9} Chain: "P" Number of atoms: 209 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 209 Classifications: {'RNA': 10} Modifications used: {'rna3p_pur': 4, 'rna3p_pyr': 6} Link IDs: {'rna3p': 9} Chain: "A" Number of atoms: 17631 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2158, 17631 Classifications: {'peptide': 2158} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 69, 'TRANS': 2087} Chain breaks: 10 Unresolved non-hydrogen bonds: 17 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 17 Planarities with less than four sites: {'ASN:plan1': 1, 'TRP:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 15 Chain: "A" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' MG': 1, ' ZN': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 17114 SG CYS A2064 86.345 101.656 90.538 1.00 77.50 S Time building chain proxies: 11.43, per 1000 atoms: 0.61 Number of scatterers: 18587 At special positions: 0 Unit cell: (120.596, 133.812, 148.68, 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 1 29.99 S 114 16.00 P 44 15.00 Mg 1 11.99 O 3600 8.00 N 3120 7.00 C 11707 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 - 3.00 Amino acid : True - 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: 4.49 Conformation dependent library (CDL) restraints added in 2.1 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN A2301 " pdb="ZN ZN A2301 " - pdb=" NE2 HIS A2182 " pdb="ZN ZN A2301 " - pdb=" SG CYS A2064 " pdb="ZN ZN A2301 " - pdb=" NE2 HIS A2169 " 4272 Ramachandran restraints generated. 2136 Oldfield, 0 Emsley, 2136 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 4162 Finding SS restraints... Secondary structure from input PDB file: 95 helices and 19 sheets defined 54.8% alpha, 9.2% beta 13 base pairs and 27 stacking pairs defined. Time for finding SS restraints: 7.25 Creating SS restraints... Processing helix chain 'A' and resid 2 through 15 Processing helix chain 'A' and resid 21 through 46 Processing helix chain 'A' and resid 54 through 63 Processing helix chain 'A' and resid 99 through 118 removed outlier: 3.847A pdb=" N ILE A 104 " --> pdb=" O GLU A 100 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N ASP A 115 " --> pdb=" O GLU A 111 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N ILE A 116 " --> pdb=" O LEU A 112 " (cutoff:3.500A) removed outlier: 4.130A pdb=" N ASP A 118 " --> pdb=" O ARG A 114 " (cutoff:3.500A) Processing helix chain 'A' and resid 144 through 149 Processing helix chain 'A' and resid 161 through 172 Processing helix chain 'A' and resid 176 through 182 Processing helix chain 'A' and resid 198 through 202 removed outlier: 3.660A pdb=" N TRP A 202 " --> pdb=" O PRO A 199 " (cutoff:3.500A) Processing helix chain 'A' and resid 204 through 214 removed outlier: 3.627A pdb=" N MET A 214 " --> pdb=" O PHE A 210 " (cutoff:3.500A) Processing helix chain 'A' and resid 215 through 227 removed outlier: 3.818A pdb=" N LYS A 227 " --> pdb=" O GLU A 223 " (cutoff:3.500A) Processing helix chain 'A' and resid 239 through 261 removed outlier: 5.325A pdb=" N LYS A 249 " --> pdb=" O GLU A 245 " (cutoff:3.500A) removed outlier: 5.455A pdb=" N ASP A 250 " --> pdb=" O TYR A 246 " (cutoff:3.500A) Processing helix chain 'A' and resid 273 through 292 Processing helix chain 'A' and resid 297 through 301 removed outlier: 3.521A pdb=" N GLN A 301 " --> pdb=" O LEU A 298 " (cutoff:3.500A) Processing helix chain 'A' and resid 319 through 333 Processing helix chain 'A' and resid 340 through 351 removed outlier: 3.642A pdb=" N MET A 351 " --> pdb=" O LEU A 347 " (cutoff:3.500A) Processing helix chain 'A' and resid 356 through 372 Processing helix chain 'A' and resid 407 through 418 Processing helix chain 'A' and resid 447 through 466 Processing helix chain 'A' and resid 475 through 489 removed outlier: 5.939A pdb=" N SER A 483 " --> pdb=" O ASN A 479 " (cutoff:3.500A) removed outlier: 6.062A pdb=" N ARG A 484 " --> pdb=" O GLU A 480 " (cutoff:3.500A) Processing helix chain 'A' and resid 489 through 502 removed outlier: 3.511A pdb=" N TYR A 493 " --> pdb=" O ASN A 489 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N THR A 502 " --> pdb=" O LYS A 498 " (cutoff:3.500A) Processing helix chain 'A' and resid 502 through 522 removed outlier: 3.669A pdb=" N GLN A 506 " --> pdb=" O THR A 502 " (cutoff:3.500A) Processing helix chain 'A' and resid 597 through 606 removed outlier: 3.756A pdb=" N ARG A 603 " --> pdb=" O GLU A 599 " (cutoff:3.500A) Processing helix chain 'A' and resid 606 through 620 removed outlier: 3.559A pdb=" N LEU A 610 " --> pdb=" O SER A 606 " (cutoff:3.500A) Processing helix chain 'A' and resid 626 through 638 removed outlier: 4.152A pdb=" N TYR A 636 " --> pdb=" O ASN A 632 " (cutoff:3.500A) Processing helix chain 'A' and resid 642 through 661 removed outlier: 4.059A pdb=" N LEU A 646 " --> pdb=" O THR A 642 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N LEU A 648 " --> pdb=" O SER A 644 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N GLU A 650 " --> pdb=" O LEU A 646 " (cutoff:3.500A) Proline residue: A 651 - end of helix removed outlier: 4.212A pdb=" N TYR A 654 " --> pdb=" O GLU A 650 " (cutoff:3.500A) Processing helix chain 'A' and resid 665 through 673 Processing helix chain 'A' and resid 680 through 700 removed outlier: 3.652A pdb=" N PHE A 695 " --> pdb=" O LYS A 691 " (cutoff:3.500A) Processing helix chain 'A' and resid 737 through 747 Processing helix chain 'A' and resid 748 through 752 Processing helix chain 'A' and resid 758 through 780 removed outlier: 4.262A pdb=" N VAL A 764 " --> pdb=" O HIS A 760 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU A 779 " --> pdb=" O CYS A 775 " (cutoff:3.500A) Processing helix chain 'A' and resid 796 through 814 removed outlier: 3.756A pdb=" N HIS A 814 " --> pdb=" O ASP A 810 " (cutoff:3.500A) Processing helix chain 'A' and resid 816 through 825 Processing helix chain 'A' and resid 830 through 834 Processing helix chain 'A' and resid 850 through 870 removed outlier: 3.951A pdb=" N LYS A 870 " --> pdb=" O VAL A 866 " (cutoff:3.500A) Processing helix chain 'A' and resid 893 through 899 removed outlier: 3.929A pdb=" N ALA A 899 " --> pdb=" O MET A 895 " (cutoff:3.500A) Processing helix chain 'A' and resid 911 through 921 Processing helix chain 'A' and resid 928 through 940 removed outlier: 3.776A pdb=" N GLN A 932 " --> pdb=" O PRO A 928 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N ILE A 938 " --> pdb=" O MET A 934 " (cutoff:3.500A) Processing helix chain 'A' and resid 964 through 983 removed outlier: 3.774A pdb=" N ARG A 981 " --> pdb=" O ILE A 977 " (cutoff:3.500A) Processing helix chain 'A' and resid 996 through 1020 removed outlier: 3.598A pdb=" N GLU A1002 " --> pdb=" O LEU A 998 " (cutoff:3.500A) Processing helix chain 'A' and resid 1020 through 1028 removed outlier: 4.416A pdb=" N GLU A1028 " --> pdb=" O ASP A1024 " (cutoff:3.500A) Processing helix chain 'A' and resid 1042 through 1047 Processing helix chain 'A' and resid 1071 through 1079 removed outlier: 3.979A pdb=" N TRP A1075 " --> pdb=" O TYR A1071 " (cutoff:3.500A) Processing helix chain 'A' and resid 1084 through 1099 Processing helix chain 'A' and resid 1106 through 1115 Processing helix chain 'A' and resid 1123 through 1129 Processing helix chain 'A' and resid 1148 through 1173 Processing helix chain 'A' and resid 1201 through 1219 removed outlier: 3.703A pdb=" N ILE A1205 " --> pdb=" O GLU A1201 " (cutoff:3.500A) Processing helix chain 'A' and resid 1252 through 1258 Processing helix chain 'A' and resid 1259 through 1261 No H-bonds generated for 'chain 'A' and resid 1259 through 1261' Processing helix chain 'A' and resid 1269 through 1285 removed outlier: 3.700A pdb=" N ALA A1279 " --> pdb=" O ARG A1275 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N THR A1281 " --> pdb=" O SER A1277 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N ALA A1282 " --> pdb=" O SER A1278 " (cutoff:3.500A) Processing helix chain 'A' and resid 1288 through 1307 removed outlier: 3.556A pdb=" N TYR A1307 " --> pdb=" O THR A1303 " (cutoff:3.500A) Processing helix chain 'A' and resid 1316 through 1320 removed outlier: 4.333A pdb=" N ASP A1319 " --> pdb=" O ASP A1316 " (cutoff:3.500A) Processing helix chain 'A' and resid 1325 through 1329 Processing helix chain 'A' and resid 1330 through 1334 Processing helix chain 'A' and resid 1340 through 1347 Processing helix chain 'A' and resid 1350 through 1365 Processing helix chain 'A' and resid 1373 through 1379 Processing helix chain 'A' and resid 1380 through 1384 Processing helix chain 'A' and resid 1390 through 1403 Processing helix chain 'A' and resid 1441 through 1452 removed outlier: 3.600A pdb=" N SER A1445 " --> pdb=" O LEU A1441 " (cutoff:3.500A) Processing helix chain 'A' and resid 1456 through 1467 removed outlier: 3.728A pdb=" N LEU A1460 " --> pdb=" O GLY A1456 " (cutoff:3.500A) Processing helix chain 'A' and resid 1468 through 1472 Processing helix chain 'A' and resid 1477 through 1488 Processing helix chain 'A' and resid 1491 through 1499 removed outlier: 3.748A pdb=" N LYS A1495 " --> pdb=" O SER A1491 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N SER A1499 " --> pdb=" O LYS A1495 " (cutoff:3.500A) Processing helix chain 'A' and resid 1502 through 1513 removed outlier: 3.548A pdb=" N LEU A1506 " --> pdb=" O ASN A1502 " (cutoff:3.500A) Processing helix chain 'A' and resid 1521 through 1526 Processing helix chain 'A' and resid 1548 through 1561 Processing helix chain 'A' and resid 1566 through 1578 Processing helix chain 'A' and resid 1581 through 1593 Processing helix chain 'A' and resid 1622 through 1631 Processing helix chain 'A' and resid 1645 through 1659 removed outlier: 3.641A pdb=" N LEU A1649 " --> pdb=" O MET A1645 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N VAL A1650 " --> pdb=" O ALA A1646 " (cutoff:3.500A) Processing helix chain 'A' and resid 1660 through 1677 Processing helix chain 'A' and resid 1681 through 1700 Processing helix chain 'A' and resid 1717 through 1729 removed outlier: 3.619A pdb=" N PHE A1721 " --> pdb=" O THR A1717 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N LEU A1729 " --> pdb=" O MET A1725 " (cutoff:3.500A) Processing helix chain 'A' and resid 1760 through 1778 removed outlier: 3.924A pdb=" N ALA A1764 " --> pdb=" O GLU A1760 " (cutoff:3.500A) Processing helix chain 'A' and resid 1784 through 1793 Processing helix chain 'A' and resid 1802 through 1812 Processing helix chain 'A' and resid 1814 through 1817 Processing helix chain 'A' and resid 1818 through 1823 Processing helix chain 'A' and resid 1829 through 1840 removed outlier: 3.602A pdb=" N LEU A1833 " --> pdb=" O ARG A1829 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N ALA A1838 " --> pdb=" O ASP A1834 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N MET A1839 " --> pdb=" O LYS A1835 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N LYS A1840 " --> pdb=" O TYR A1836 " (cutoff:3.500A) Processing helix chain 'A' and resid 1892 through 1904 removed outlier: 3.692A pdb=" N THR A1897 " --> pdb=" O PRO A1893 " (cutoff:3.500A) Processing helix chain 'A' and resid 1944 through 1955 Processing helix chain 'A' and resid 1983 through 1991 removed outlier: 3.797A pdb=" N ASP A1988 " --> pdb=" O ILE A1984 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N TYR A1989 " --> pdb=" O ARG A1985 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N LEU A1990 " --> pdb=" O SER A1986 " (cutoff:3.500A) Processing helix chain 'A' and resid 2014 through 2021 removed outlier: 3.576A pdb=" N LYS A2017 " --> pdb=" O HIS A2014 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N VAL A2019 " --> pdb=" O SER A2016 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N SER A2020 " --> pdb=" O LYS A2017 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N PHE A2021 " --> pdb=" O MET A2018 " (cutoff:3.500A) Processing helix chain 'A' and resid 2033 through 2038 Processing helix chain 'A' and resid 2047 through 2052 Processing helix chain 'A' and resid 2054 through 2059 removed outlier: 3.500A pdb=" N PHE A2058 " --> pdb=" O ASN A2054 " (cutoff:3.500A) Processing helix chain 'A' and resid 2069 through 2074 Processing helix chain 'A' and resid 2109 through 2129 removed outlier: 3.866A pdb=" N ALA A2113 " --> pdb=" O THR A2109 " (cutoff:3.500A) Processing helix chain 'A' and resid 2138 through 2154 removed outlier: 3.719A pdb=" N ALA A2147 " --> pdb=" O GLY A2143 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N VAL A2148 " --> pdb=" O CYS A2144 " (cutoff:3.500A) Processing helix chain 'A' and resid 2158 through 2175 Processing helix chain 'A' and resid 2177 through 2183 Processing helix chain 'A' and resid 2200 through 2210 Processing helix chain 'A' and resid 2218 through 2238 removed outlier: 3.986A pdb=" N MET A2222 " --> pdb=" O PRO A2218 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N PHE A2238 " --> pdb=" O ILE A2234 " (cutoff:3.500A) Processing helix chain 'A' and resid 2246 through 2251 Processing sheet with id=AA1, first strand: chain 'A' and resid 80 through 84 removed outlier: 6.242A pdb=" N LEU A 88 " --> pdb=" O GLU A 125 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N VAL A 127 " --> pdb=" O LEU A 88 " (cutoff:3.500A) removed outlier: 5.833A pdb=" N ILE A 90 " --> pdb=" O VAL A 127 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N ILE A 129 " --> pdb=" O ILE A 90 " (cutoff:3.500A) removed outlier: 6.397A pdb=" N ASP A 92 " --> pdb=" O ILE A 129 " (cutoff:3.500A) removed outlier: 7.727A pdb=" N ILE A 131 " --> pdb=" O ASP A 92 " (cutoff:3.500A) removed outlier: 6.449A pdb=" N LYS A 94 " --> pdb=" O ILE A 131 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 293 through 295 Processing sheet with id=AA3, first strand: chain 'A' and resid 386 through 388 removed outlier: 5.280A pdb=" N LEU A 392 " --> pdb=" O MET A 400 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N GLN A 398 " --> pdb=" O LEU A 394 " (cutoff:3.500A) removed outlier: 4.988A pdb=" N ILE A 561 " --> pdb=" O SER A 591 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N GLY A 586 " --> pdb=" O CYS A 583 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 386 through 388 removed outlier: 5.280A pdb=" N LEU A 392 " --> pdb=" O MET A 400 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N GLN A 398 " --> pdb=" O LEU A 394 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 709 through 710 removed outlier: 3.732A pdb=" N GLU A2088 " --> pdb=" O ILE A2098 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 727 through 728 Processing sheet with id=AA7, first strand: chain 'A' and resid 785 through 786 Processing sheet with id=AA8, first strand: chain 'A' and resid 842 through 846 Processing sheet with id=AA9, first strand: chain 'A' and resid 959 through 963 removed outlier: 6.219A pdb=" N PHE A 945 " --> pdb=" O ILE A1104 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N LYS A1101 " --> pdb=" O ILE A1139 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 1177 through 1184 Processing sheet with id=AB2, first strand: chain 'A' and resid 1236 through 1238 Processing sheet with id=AB3, first strand: chain 'A' and resid 1519 through 1520 Processing sheet with id=AB4, first strand: chain 'A' and resid 1594 through 1595 Processing sheet with id=AB5, first strand: chain 'A' and resid 1606 through 1609 Processing sheet with id=AB6, first strand: chain 'A' and resid 1796 through 1797 Processing sheet with id=AB7, first strand: chain 'A' and resid 1862 through 1867 removed outlier: 3.617A pdb=" N TYR A1883 " --> pdb=" O ILE A1875 " (cutoff:3.500A) removed outlier: 7.412A pdb=" N THR A1882 " --> pdb=" O VAL A1970 " (cutoff:3.500A) removed outlier: 8.558A pdb=" N ASN A1972 " --> pdb=" O THR A1882 " (cutoff:3.500A) removed outlier: 6.548A pdb=" N ALA A1884 " --> pdb=" O ASN A1972 " (cutoff:3.500A) removed outlier: 7.352A pdb=" N ALA A1974 " --> pdb=" O ALA A1884 " (cutoff:3.500A) removed outlier: 6.195A pdb=" N LEU A1886 " --> pdb=" O ALA A1974 " (cutoff:3.500A) removed outlier: 5.122A pdb=" N VAL A1970 " --> pdb=" O TYR A1925 " (cutoff:3.500A) removed outlier: 7.771A pdb=" N TYR A1925 " --> pdb=" O VAL A1970 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'A' and resid 1930 through 1932 removed outlier: 3.773A pdb=" N ARG A1930 " --> pdb=" O VAL A1938 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N VAL A1938 " --> pdb=" O ARG A1930 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'A' and resid 2027 through 2028 Processing sheet with id=AC1, first strand: chain 'A' and resid 2083 through 2085 875 hydrogen bonds defined for protein. 2502 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 32 hydrogen bonds 56 hydrogen bond angles 0 basepair planarities 13 basepair parallelities 27 stacking parallelities Total time for adding SS restraints: 10.61 Time building geometry restraints manager: 5.25 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: 4739 1.33 - 1.45: 3851 1.45 - 1.57: 10186 1.57 - 1.69: 84 1.69 - 1.81: 189 Bond restraints: 19049 Sorted by residual: bond pdb=" C LEU A 747 " pdb=" N PRO A 748 " ideal model delta sigma weight residual 1.336 1.382 -0.046 1.08e-02 8.57e+03 1.84e+01 bond pdb=" C LYS A 270 " pdb=" N GLN A 271 " ideal model delta sigma weight residual 1.331 1.260 0.071 2.83e-02 1.25e+03 6.24e+00 bond pdb=" CA PHE A2015 " pdb=" C PHE A2015 " ideal model delta sigma weight residual 1.523 1.550 -0.027 1.34e-02 5.57e+03 3.94e+00 bond pdb=" CG1 ILE A 128 " pdb=" CD1 ILE A 128 " ideal model delta sigma weight residual 1.513 1.438 0.075 3.90e-02 6.57e+02 3.74e+00 bond pdb=" CB ILE A1298 " pdb=" CG2 ILE A1298 " ideal model delta sigma weight residual 1.521 1.457 0.064 3.30e-02 9.18e+02 3.74e+00 ... (remaining 19044 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.84: 25370 2.84 - 5.69: 469 5.69 - 8.53: 44 8.53 - 11.38: 5 11.38 - 14.22: 1 Bond angle restraints: 25889 Sorted by residual: angle pdb=" N PHE A2015 " pdb=" CA PHE A2015 " pdb=" C PHE A2015 " ideal model delta sigma weight residual 110.80 125.02 -14.22 2.13e+00 2.20e-01 4.46e+01 angle pdb=" N ARG A1958 " pdb=" CA ARG A1958 " pdb=" C ARG A1958 " ideal model delta sigma weight residual 108.19 115.22 -7.03 1.29e+00 6.01e-01 2.97e+01 angle pdb=" C LEU A1144 " pdb=" CA LEU A1144 " pdb=" CB LEU A1144 " ideal model delta sigma weight residual 116.54 110.50 6.04 1.15e+00 7.56e-01 2.76e+01 angle pdb=" C ASN A 51 " pdb=" N ASP A 52 " pdb=" CA ASP A 52 " ideal model delta sigma weight residual 122.46 129.75 -7.29 1.41e+00 5.03e-01 2.67e+01 angle pdb=" N CYS A1969 " pdb=" CA CYS A1969 " pdb=" C CYS A1969 " ideal model delta sigma weight residual 110.80 120.95 -10.15 2.13e+00 2.20e-01 2.27e+01 ... (remaining 25884 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.73: 10905 17.73 - 35.46: 534 35.46 - 53.19: 149 53.19 - 70.92: 57 70.92 - 88.65: 18 Dihedral angle restraints: 11663 sinusoidal: 5257 harmonic: 6406 Sorted by residual: dihedral pdb=" CA THR A1846 " pdb=" C THR A1846 " pdb=" N TRP A1847 " pdb=" CA TRP A1847 " ideal model delta harmonic sigma weight residual 180.00 151.48 28.52 0 5.00e+00 4.00e-02 3.25e+01 dihedral pdb=" CA LYS A1917 " pdb=" C LYS A1917 " pdb=" N ILE A1918 " pdb=" CA ILE A1918 " ideal model delta harmonic sigma weight residual 180.00 -152.96 -27.04 0 5.00e+00 4.00e-02 2.92e+01 dihedral pdb=" CA ASP A1793 " pdb=" C ASP A1793 " pdb=" N GLU A1794 " pdb=" CA GLU A1794 " ideal model delta harmonic sigma weight residual -180.00 -154.86 -25.14 0 5.00e+00 4.00e-02 2.53e+01 ... (remaining 11660 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.106: 2732 0.106 - 0.212: 176 0.212 - 0.319: 9 0.319 - 0.425: 1 0.425 - 0.531: 1 Chirality restraints: 2919 Sorted by residual: chirality pdb=" CA PHE A2015 " pdb=" N PHE A2015 " pdb=" C PHE A2015 " pdb=" CB PHE A2015 " both_signs ideal model delta sigma weight residual False 2.51 1.98 0.53 2.00e-01 2.50e+01 7.05e+00 chirality pdb=" CB ILE A1918 " pdb=" CA ILE A1918 " pdb=" CG1 ILE A1918 " pdb=" CG2 ILE A1918 " both_signs ideal model delta sigma weight residual False 2.64 2.32 0.32 2.00e-01 2.50e+01 2.61e+00 chirality pdb=" CG LEU A1805 " pdb=" CB LEU A1805 " pdb=" CD1 LEU A1805 " pdb=" CD2 LEU A1805 " both_signs ideal model delta sigma weight residual False -2.59 -2.28 -0.31 2.00e-01 2.50e+01 2.44e+00 ... (remaining 2916 not shown) Planarity restraints: 3112 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB PHE A 511 " 0.024 2.00e-02 2.50e+03 2.33e-02 9.50e+00 pdb=" CG PHE A 511 " -0.053 2.00e-02 2.50e+03 pdb=" CD1 PHE A 511 " 0.016 2.00e-02 2.50e+03 pdb=" CD2 PHE A 511 " 0.002 2.00e-02 2.50e+03 pdb=" CE1 PHE A 511 " -0.003 2.00e-02 2.50e+03 pdb=" CE2 PHE A 511 " 0.012 2.00e-02 2.50e+03 pdb=" CZ PHE A 511 " 0.002 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA PHE A2007 " 0.015 2.00e-02 2.50e+03 3.00e-02 8.99e+00 pdb=" C PHE A2007 " -0.052 2.00e-02 2.50e+03 pdb=" O PHE A2007 " 0.020 2.00e-02 2.50e+03 pdb=" N ALA A2008 " 0.017 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB PHE A1795 " -0.015 2.00e-02 2.50e+03 1.92e-02 6.44e+00 pdb=" CG PHE A1795 " 0.043 2.00e-02 2.50e+03 pdb=" CD1 PHE A1795 " -0.019 2.00e-02 2.50e+03 pdb=" CD2 PHE A1795 " -0.006 2.00e-02 2.50e+03 pdb=" CE1 PHE A1795 " 0.003 2.00e-02 2.50e+03 pdb=" CE2 PHE A1795 " -0.010 2.00e-02 2.50e+03 pdb=" CZ PHE A1795 " 0.004 2.00e-02 2.50e+03 ... (remaining 3109 not shown) Histogram of nonbonded interaction distances: 1.50 - 2.18: 3 2.18 - 2.86: 6400 2.86 - 3.54: 25504 3.54 - 4.22: 45725 4.22 - 4.90: 77758 Nonbonded interactions: 155390 Sorted by model distance: nonbonded pdb=" CD1 LEU A2151 " pdb=" CE2 PHE A2204 " model vdw 1.496 3.760 nonbonded pdb=" CD1 LEU A2151 " pdb=" CZ PHE A2204 " model vdw 1.811 3.760 nonbonded pdb=" OD1 ASP A2178 " pdb="ZN ZN A2301 " model vdw 2.097 2.230 nonbonded pdb=" O VAL A2148 " pdb=" CD1 ILE A2152 " model vdw 2.186 3.460 nonbonded pdb=" OD2 ASP A1776 " pdb=" OG SER A1998 " model vdw 2.255 3.040 ... (remaining 155385 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = (chain 'C' and ((resid 1 and (name P or name OP1 or name OP2 or name O5' or name \ C5' or name C4' or name O4' or name C3' or name O3' or name C2' or name O2' or \ name C1' or name N9 or name C8 or name N7 or name C5 or name C6 or name N6 or na \ me N1 or name C2 or name N3 or name C4 )) or resid 2 through 10)) selection = chain 'T' } ncs_group { reference = (chain 'H' and resid 7 through 16) selection = chain 'P' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.840 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: 0.020 Extract box with map and model: 0.820 Check model and map are aligned: 0.140 Set scattering table: 0.180 Process input model: 55.200 Find NCS groups from input model: 0.220 Set up NCS constraints: 0.070 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:2.670 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 61.160 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8285 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 : 0.009 0.091 19049 Z= 0.581 Angle : 0.962 14.223 25889 Z= 0.545 Chirality : 0.058 0.531 2919 Planarity : 0.007 0.054 3112 Dihedral : 12.851 88.654 7501 Min Nonbonded Distance : 1.496 Molprobity Statistics. All-atom Clashscore : 8.84 Ramachandran Plot: Outliers : 0.33 % Allowed : 5.66 % Favored : 94.01 % Rotamer: Outliers : 1.76 % Allowed : 3.82 % Favored : 94.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.52 (0.14), residues: 2136 helix: -1.91 (0.12), residues: 1098 sheet: -2.12 (0.36), residues: 160 loop : -2.83 (0.17), residues: 878 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.003 TRP A 395 HIS 0.021 0.002 HIS A1773 PHE 0.053 0.004 PHE A 511 TYR 0.040 0.003 TYR A1740 ARG 0.013 0.001 ARG A 531 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4272 Ramachandran restraints generated. 2136 Oldfield, 0 Emsley, 2136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4272 Ramachandran restraints generated. 2136 Oldfield, 0 Emsley, 2136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 348 residues out of total 1995 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 313 time to evaluate : 2.076 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1 MET cc_start: 0.6195 (ptm) cc_final: 0.5344 (ptp) REVERT: A 165 LYS cc_start: 0.8461 (tmmt) cc_final: 0.8255 (ttmm) REVERT: A 284 MET cc_start: 0.8914 (tmm) cc_final: 0.8702 (tmm) REVERT: A 416 LYS cc_start: 0.8684 (tptt) cc_final: 0.8321 (mptt) REVERT: A 696 ASP cc_start: 0.7903 (m-30) cc_final: 0.7668 (m-30) REVERT: A 765 ASP cc_start: 0.8141 (t70) cc_final: 0.7836 (t0) REVERT: A 895 MET cc_start: 0.6844 (ppp) cc_final: 0.6486 (tmm) REVERT: A 897 ARG cc_start: 0.8436 (tpt-90) cc_final: 0.8117 (tpt-90) REVERT: A 1269 TYR cc_start: 0.8794 (t80) cc_final: 0.8229 (t80) REVERT: A 1350 GLU cc_start: 0.7481 (tp30) cc_final: 0.7238 (tp30) REVERT: A 1492 LYS cc_start: 0.8328 (mptt) cc_final: 0.8085 (mptt) REVERT: A 1720 ASP cc_start: 0.8540 (m-30) cc_final: 0.8249 (m-30) REVERT: A 1794 GLU cc_start: 0.7401 (tm-30) cc_final: 0.7133 (tm-30) REVERT: A 1918 ILE cc_start: 0.4007 (OUTLIER) cc_final: 0.3430 (pt) REVERT: A 2070 ILE cc_start: 0.7636 (pt) cc_final: 0.7369 (mt) REVERT: A 2177 MET cc_start: 0.6147 (mmm) cc_final: 0.5494 (mmm) outliers start: 35 outliers final: 12 residues processed: 340 average time/residue: 0.4024 time to fit residues: 194.3137 Evaluate side-chains 202 residues out of total 1995 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 189 time to evaluate : 2.185 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain A residue 521 VAL Chi-restraints excluded: chain A residue 1144 LEU Chi-restraints excluded: chain A residue 1547 VAL Chi-restraints excluded: chain A residue 1741 LEU Chi-restraints excluded: chain A residue 1746 SER Chi-restraints excluded: chain A residue 1840 LYS Chi-restraints excluded: chain A residue 1906 SER Chi-restraints excluded: chain A residue 1918 ILE Chi-restraints excluded: chain A residue 1958 ARG Chi-restraints excluded: chain A residue 1960 ARG Chi-restraints excluded: chain A residue 2085 THR Chi-restraints excluded: chain A residue 2152 ILE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 219 random chunks: chunk 184 optimal weight: 7.9990 chunk 165 optimal weight: 0.9990 chunk 92 optimal weight: 1.9990 chunk 56 optimal weight: 0.7980 chunk 111 optimal weight: 4.9990 chunk 88 optimal weight: 10.0000 chunk 171 optimal weight: 1.9990 chunk 66 optimal weight: 1.9990 chunk 104 optimal weight: 1.9990 chunk 127 optimal weight: 0.9990 chunk 198 optimal weight: 3.9990 overall best weight: 1.3588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 141 ASN A 332 GLN ** A 389 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 479 ASN A 489 ASN A 523 GLN A 565 HIS A 602 GLN A 665 ASN A 795 ASN A 826 ASN A 892 ASN A 902 ASN A1058 ASN A1145 GLN A1181 ASN ** A1369 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1567 ASN ** A1580 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1678 GLN A1704 HIS A1762 ASN A1924 ASN A2071 ASN A2141 ASN A2175 ASN A2209 ASN Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8290 moved from start: 0.1786 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 19049 Z= 0.235 Angle : 0.602 7.731 25889 Z= 0.321 Chirality : 0.043 0.197 2919 Planarity : 0.005 0.054 3112 Dihedral : 12.384 90.319 3045 Min Nonbonded Distance : 2.255 Molprobity Statistics. All-atom Clashscore : 7.21 Ramachandran Plot: Outliers : 0.09 % Allowed : 4.63 % Favored : 95.27 % Rotamer: Outliers : 1.51 % Allowed : 7.13 % Favored : 91.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.05 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.61 (0.17), residues: 2136 helix: -0.06 (0.15), residues: 1095 sheet: -1.42 (0.34), residues: 192 loop : -2.31 (0.19), residues: 849 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP A2219 HIS 0.005 0.001 HIS A1773 PHE 0.032 0.002 PHE A2204 TYR 0.026 0.002 TYR A1576 ARG 0.006 0.001 ARG A 725 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4272 Ramachandran restraints generated. 2136 Oldfield, 0 Emsley, 2136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4272 Ramachandran restraints generated. 2136 Oldfield, 0 Emsley, 2136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 249 residues out of total 1995 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 219 time to evaluate : 2.173 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 61 ASP cc_start: 0.8298 (m-30) cc_final: 0.8056 (m-30) REVERT: A 284 MET cc_start: 0.8959 (tmm) cc_final: 0.8753 (tmm) REVERT: A 416 LYS cc_start: 0.8587 (tptt) cc_final: 0.8372 (mptt) REVERT: A 765 ASP cc_start: 0.8079 (t70) cc_final: 0.7808 (t0) REVERT: A 895 MET cc_start: 0.6738 (ppp) cc_final: 0.6494 (tmm) REVERT: A 897 ARG cc_start: 0.8421 (tpt-90) cc_final: 0.8101 (tpt-90) REVERT: A 1014 GLU cc_start: 0.8090 (tp30) cc_final: 0.7883 (mm-30) REVERT: A 1424 ARG cc_start: 0.7367 (ttm-80) cc_final: 0.7025 (ttm-80) REVERT: A 1492 LYS cc_start: 0.8234 (mptt) cc_final: 0.7830 (pttt) REVERT: A 1697 GLU cc_start: 0.8070 (OUTLIER) cc_final: 0.7315 (mp0) REVERT: A 1720 ASP cc_start: 0.8513 (m-30) cc_final: 0.8230 (m-30) REVERT: A 1805 LEU cc_start: 0.8642 (OUTLIER) cc_final: 0.8425 (mt) REVERT: A 2070 ILE cc_start: 0.7627 (pt) cc_final: 0.7298 (mt) outliers start: 30 outliers final: 14 residues processed: 243 average time/residue: 0.3565 time to fit residues: 128.6119 Evaluate side-chains 196 residues out of total 1995 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 180 time to evaluate : 2.213 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain A residue 521 VAL Chi-restraints excluded: chain A residue 736 VAL Chi-restraints excluded: chain A residue 1421 MET Chi-restraints excluded: chain A residue 1465 LEU Chi-restraints excluded: chain A residue 1496 GLU Chi-restraints excluded: chain A residue 1547 VAL Chi-restraints excluded: chain A residue 1697 GLU Chi-restraints excluded: chain A residue 1741 LEU Chi-restraints excluded: chain A residue 1744 ILE Chi-restraints excluded: chain A residue 1805 LEU Chi-restraints excluded: chain A residue 1809 ILE Chi-restraints excluded: chain A residue 1840 LYS Chi-restraints excluded: chain A residue 1958 ARG Chi-restraints excluded: chain A residue 1960 ARG Chi-restraints excluded: chain A residue 2062 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 219 random chunks: chunk 110 optimal weight: 3.9990 chunk 61 optimal weight: 3.9990 chunk 165 optimal weight: 2.9990 chunk 135 optimal weight: 2.9990 chunk 54 optimal weight: 2.9990 chunk 199 optimal weight: 4.9990 chunk 215 optimal weight: 6.9990 chunk 177 optimal weight: 3.9990 chunk 197 optimal weight: 2.9990 chunk 67 optimal weight: 2.9990 chunk 159 optimal weight: 9.9990 overall best weight: 2.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 312 HIS ** A 389 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 602 GLN A 752 ASN A 801 HIS A 902 ASN ** A1369 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1530 ASN A1571 GLN A1678 GLN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8360 moved from start: 0.2277 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.049 19049 Z= 0.393 Angle : 0.634 8.487 25889 Z= 0.334 Chirality : 0.045 0.198 2919 Planarity : 0.004 0.053 3112 Dihedral : 12.240 90.301 3036 Min Nonbonded Distance : 1.888 Molprobity Statistics. All-atom Clashscore : 7.26 Ramachandran Plot: Outliers : 0.09 % Allowed : 5.43 % Favored : 94.48 % Rotamer: Outliers : 2.21 % Allowed : 7.68 % Favored : 90.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.05 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.82 (0.18), residues: 2136 helix: 0.62 (0.15), residues: 1102 sheet: -1.04 (0.35), residues: 198 loop : -2.01 (0.20), residues: 836 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP A 395 HIS 0.009 0.002 HIS A1773 PHE 0.028 0.002 PHE A2190 TYR 0.028 0.002 TYR A1576 ARG 0.005 0.001 ARG A 725 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4272 Ramachandran restraints generated. 2136 Oldfield, 0 Emsley, 2136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4272 Ramachandran restraints generated. 2136 Oldfield, 0 Emsley, 2136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 236 residues out of total 1995 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 44 poor density : 192 time to evaluate : 2.021 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 61 ASP cc_start: 0.8269 (m-30) cc_final: 0.8047 (m-30) REVERT: A 416 LYS cc_start: 0.8659 (tptt) cc_final: 0.8434 (mptt) REVERT: A 765 ASP cc_start: 0.8130 (t70) cc_final: 0.7856 (t0) REVERT: A 895 MET cc_start: 0.6762 (ppp) cc_final: 0.6436 (tmm) REVERT: A 1014 GLU cc_start: 0.8129 (tp30) cc_final: 0.7876 (mm-30) REVERT: A 1492 LYS cc_start: 0.8282 (mptt) cc_final: 0.7799 (pttt) REVERT: A 1697 GLU cc_start: 0.8091 (OUTLIER) cc_final: 0.7372 (mp0) REVERT: A 1720 ASP cc_start: 0.8595 (m-30) cc_final: 0.8316 (m-30) REVERT: A 1805 LEU cc_start: 0.8726 (OUTLIER) cc_final: 0.8477 (mt) REVERT: A 1817 ASP cc_start: 0.8488 (t0) cc_final: 0.8284 (t0) REVERT: A 1958 ARG cc_start: -0.1433 (OUTLIER) cc_final: -0.1772 (mmt90) REVERT: A 2070 ILE cc_start: 0.7777 (pt) cc_final: 0.7454 (mt) REVERT: A 2191 MET cc_start: 0.4926 (mmt) cc_final: 0.4556 (mmm) REVERT: A 2198 ASP cc_start: 0.6973 (p0) cc_final: 0.6503 (p0) outliers start: 44 outliers final: 21 residues processed: 231 average time/residue: 0.3231 time to fit residues: 114.2548 Evaluate side-chains 199 residues out of total 1995 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 175 time to evaluate : 2.047 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain A residue 167 LEU Chi-restraints excluded: chain A residue 168 LEU Chi-restraints excluded: chain A residue 521 VAL Chi-restraints excluded: chain A residue 597 ASP Chi-restraints excluded: chain A residue 602 GLN Chi-restraints excluded: chain A residue 717 THR Chi-restraints excluded: chain A residue 732 PHE Chi-restraints excluded: chain A residue 736 VAL Chi-restraints excluded: chain A residue 960 ILE Chi-restraints excluded: chain A residue 1172 THR Chi-restraints excluded: chain A residue 1421 MET Chi-restraints excluded: chain A residue 1496 GLU Chi-restraints excluded: chain A residue 1547 VAL Chi-restraints excluded: chain A residue 1697 GLU Chi-restraints excluded: chain A residue 1741 LEU Chi-restraints excluded: chain A residue 1744 ILE Chi-restraints excluded: chain A residue 1771 ILE Chi-restraints excluded: chain A residue 1805 LEU Chi-restraints excluded: chain A residue 1809 ILE Chi-restraints excluded: chain A residue 1958 ARG Chi-restraints excluded: chain A residue 1960 ARG Chi-restraints excluded: chain A residue 2045 LEU Chi-restraints excluded: chain A residue 2062 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 219 random chunks: chunk 196 optimal weight: 4.9990 chunk 149 optimal weight: 2.9990 chunk 103 optimal weight: 6.9990 chunk 22 optimal weight: 0.7980 chunk 95 optimal weight: 4.9990 chunk 133 optimal weight: 1.9990 chunk 199 optimal weight: 4.9990 chunk 211 optimal weight: 5.9990 chunk 104 optimal weight: 1.9990 chunk 189 optimal weight: 20.0000 chunk 57 optimal weight: 2.9990 overall best weight: 2.1588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 602 GLN A 902 ASN ** A1243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1580 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1620 HIS A1621 HIS A1678 GLN A1924 ASN A2235 ASN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8340 moved from start: 0.2493 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.043 19049 Z= 0.292 Angle : 0.568 7.250 25889 Z= 0.300 Chirality : 0.043 0.169 2919 Planarity : 0.004 0.050 3112 Dihedral : 12.131 90.925 3032 Min Nonbonded Distance : 1.945 Molprobity Statistics. All-atom Clashscore : 7.78 Ramachandran Plot: Outliers : 0.05 % Allowed : 4.68 % Favored : 95.27 % Rotamer: Outliers : 2.01 % Allowed : 8.79 % Favored : 89.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.05 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.44 (0.18), residues: 2136 helix: 0.96 (0.16), residues: 1110 sheet: -0.87 (0.35), residues: 198 loop : -1.91 (0.20), residues: 828 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A1143 HIS 0.006 0.001 HIS A1773 PHE 0.015 0.001 PHE A2226 TYR 0.016 0.002 TYR A 677 ARG 0.003 0.000 ARG A 119 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4272 Ramachandran restraints generated. 2136 Oldfield, 0 Emsley, 2136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4272 Ramachandran restraints generated. 2136 Oldfield, 0 Emsley, 2136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 231 residues out of total 1995 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 40 poor density : 191 time to evaluate : 2.007 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 61 ASP cc_start: 0.8206 (m-30) cc_final: 0.7986 (m-30) REVERT: A 765 ASP cc_start: 0.8101 (t70) cc_final: 0.7826 (t0) REVERT: A 1014 GLU cc_start: 0.8091 (tp30) cc_final: 0.7840 (mm-30) REVERT: A 1269 TYR cc_start: 0.8612 (t80) cc_final: 0.8345 (t80) REVERT: A 1324 GLU cc_start: 0.7210 (pp20) cc_final: 0.6984 (pp20) REVERT: A 1424 ARG cc_start: 0.7147 (ttm-80) cc_final: 0.6919 (ttm-80) REVERT: A 1492 LYS cc_start: 0.8281 (mptt) cc_final: 0.7816 (pttt) REVERT: A 1697 GLU cc_start: 0.8034 (OUTLIER) cc_final: 0.7309 (mp0) REVERT: A 1720 ASP cc_start: 0.8559 (m-30) cc_final: 0.8305 (m-30) REVERT: A 1805 LEU cc_start: 0.8695 (OUTLIER) cc_final: 0.8463 (mt) REVERT: A 1839 MET cc_start: 0.7711 (mmm) cc_final: 0.7416 (mmm) REVERT: A 1958 ARG cc_start: -0.1312 (OUTLIER) cc_final: -0.1643 (mmt90) REVERT: A 2070 ILE cc_start: 0.7771 (pt) cc_final: 0.7493 (mt) REVERT: A 2191 MET cc_start: 0.5095 (mmt) cc_final: 0.4850 (mmm) outliers start: 40 outliers final: 23 residues processed: 221 average time/residue: 0.3324 time to fit residues: 112.4396 Evaluate side-chains 206 residues out of total 1995 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 26 poor density : 180 time to evaluate : 2.026 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain A residue 167 LEU Chi-restraints excluded: chain A residue 168 LEU Chi-restraints excluded: chain A residue 188 THR Chi-restraints excluded: chain A residue 412 LEU Chi-restraints excluded: chain A residue 521 VAL Chi-restraints excluded: chain A residue 597 ASP Chi-restraints excluded: chain A residue 717 THR Chi-restraints excluded: chain A residue 732 PHE Chi-restraints excluded: chain A residue 736 VAL Chi-restraints excluded: chain A residue 960 ILE Chi-restraints excluded: chain A residue 1172 THR Chi-restraints excluded: chain A residue 1421 MET Chi-restraints excluded: chain A residue 1496 GLU Chi-restraints excluded: chain A residue 1547 VAL Chi-restraints excluded: chain A residue 1697 GLU Chi-restraints excluded: chain A residue 1741 LEU Chi-restraints excluded: chain A residue 1744 ILE Chi-restraints excluded: chain A residue 1771 ILE Chi-restraints excluded: chain A residue 1805 LEU Chi-restraints excluded: chain A residue 1809 ILE Chi-restraints excluded: chain A residue 1958 ARG Chi-restraints excluded: chain A residue 1960 ARG Chi-restraints excluded: chain A residue 1979 ASP Chi-restraints excluded: chain A residue 2045 LEU Chi-restraints excluded: chain A residue 2062 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 219 random chunks: chunk 176 optimal weight: 3.9990 chunk 120 optimal weight: 2.9990 chunk 3 optimal weight: 8.9990 chunk 157 optimal weight: 7.9990 chunk 87 optimal weight: 9.9990 chunk 180 optimal weight: 0.4980 chunk 146 optimal weight: 0.9980 chunk 0 optimal weight: 8.9990 chunk 108 optimal weight: 2.9990 chunk 190 optimal weight: 8.9990 chunk 53 optimal weight: 0.6980 overall best weight: 1.6384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 602 GLN A 902 ASN ** A1243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1678 GLN A1754 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8324 moved from start: 0.2664 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.036 19049 Z= 0.235 Angle : 0.538 8.442 25889 Z= 0.283 Chirality : 0.042 0.162 2919 Planarity : 0.004 0.047 3112 Dihedral : 12.063 90.128 3032 Min Nonbonded Distance : 1.948 Molprobity Statistics. All-atom Clashscore : 7.37 Ramachandran Plot: Outliers : 0.05 % Allowed : 4.87 % Favored : 95.08 % Rotamer: Outliers : 1.61 % Allowed : 9.64 % Favored : 88.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.45 % 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: -0.08 (0.18), residues: 2136 helix: 1.24 (0.16), residues: 1108 sheet: -0.62 (0.36), residues: 196 loop : -1.72 (0.21), residues: 832 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A1143 HIS 0.005 0.001 HIS A1773 PHE 0.010 0.001 PHE A1768 TYR 0.016 0.001 TYR A1696 ARG 0.009 0.000 ARG A 17 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4272 Ramachandran restraints generated. 2136 Oldfield, 0 Emsley, 2136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4272 Ramachandran restraints generated. 2136 Oldfield, 0 Emsley, 2136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 218 residues out of total 1995 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 32 poor density : 186 time to evaluate : 2.099 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 61 ASP cc_start: 0.8179 (m-30) cc_final: 0.7966 (m-30) REVERT: A 765 ASP cc_start: 0.8094 (t70) cc_final: 0.7829 (t0) REVERT: A 1269 TYR cc_start: 0.8551 (t80) cc_final: 0.8323 (t80) REVERT: A 1324 GLU cc_start: 0.7200 (pp20) cc_final: 0.6929 (pp20) REVERT: A 1424 ARG cc_start: 0.7140 (ttm-80) cc_final: 0.6922 (ttm-80) REVERT: A 1492 LYS cc_start: 0.8274 (mptt) cc_final: 0.7815 (pttt) REVERT: A 1697 GLU cc_start: 0.8006 (OUTLIER) cc_final: 0.7336 (mp0) REVERT: A 1720 ASP cc_start: 0.8538 (m-30) cc_final: 0.8328 (m-30) REVERT: A 1805 LEU cc_start: 0.8691 (OUTLIER) cc_final: 0.8480 (mt) REVERT: A 1839 MET cc_start: 0.7838 (mmm) cc_final: 0.7441 (mmm) REVERT: A 1958 ARG cc_start: -0.1158 (OUTLIER) cc_final: -0.1542 (mmt90) REVERT: A 2070 ILE cc_start: 0.7816 (pt) cc_final: 0.7556 (mt) REVERT: A 2191 MET cc_start: 0.5110 (mmt) cc_final: 0.4806 (mmm) outliers start: 32 outliers final: 18 residues processed: 209 average time/residue: 0.3390 time to fit residues: 108.1573 Evaluate side-chains 201 residues out of total 1995 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 180 time to evaluate : 2.263 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain A residue 167 LEU Chi-restraints excluded: chain A residue 168 LEU Chi-restraints excluded: chain A residue 188 THR Chi-restraints excluded: chain A residue 405 LEU Chi-restraints excluded: chain A residue 521 VAL Chi-restraints excluded: chain A residue 732 PHE Chi-restraints excluded: chain A residue 736 VAL Chi-restraints excluded: chain A residue 960 ILE Chi-restraints excluded: chain A residue 1172 THR Chi-restraints excluded: chain A residue 1421 MET Chi-restraints excluded: chain A residue 1496 GLU Chi-restraints excluded: chain A residue 1547 VAL Chi-restraints excluded: chain A residue 1697 GLU Chi-restraints excluded: chain A residue 1741 LEU Chi-restraints excluded: chain A residue 1771 ILE Chi-restraints excluded: chain A residue 1805 LEU Chi-restraints excluded: chain A residue 1809 ILE Chi-restraints excluded: chain A residue 1958 ARG Chi-restraints excluded: chain A residue 1960 ARG Chi-restraints excluded: chain A residue 2164 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 219 random chunks: chunk 71 optimal weight: 2.9990 chunk 190 optimal weight: 10.0000 chunk 41 optimal weight: 4.9990 chunk 124 optimal weight: 2.9990 chunk 52 optimal weight: 2.9990 chunk 211 optimal weight: 0.9990 chunk 175 optimal weight: 6.9990 chunk 98 optimal weight: 5.9990 chunk 17 optimal weight: 6.9990 chunk 70 optimal weight: 0.8980 chunk 111 optimal weight: 1.9990 overall best weight: 1.9788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 602 GLN A 902 ASN ** A1243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1678 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8336 moved from start: 0.2783 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 19049 Z= 0.270 Angle : 0.544 7.389 25889 Z= 0.286 Chirality : 0.042 0.168 2919 Planarity : 0.004 0.044 3112 Dihedral : 12.045 90.070 3032 Min Nonbonded Distance : 1.925 Molprobity Statistics. All-atom Clashscore : 7.34 Ramachandran Plot: Outliers : 0.05 % Allowed : 4.78 % Favored : 95.18 % Rotamer: Outliers : 1.81 % Allowed : 10.09 % Favored : 88.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.45 % 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: 0.08 (0.18), residues: 2136 helix: 1.33 (0.16), residues: 1116 sheet: -0.56 (0.37), residues: 191 loop : -1.61 (0.21), residues: 829 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 395 HIS 0.005 0.001 HIS A1773 PHE 0.015 0.001 PHE A2226 TYR 0.016 0.001 TYR A1576 ARG 0.008 0.000 ARG A 17 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4272 Ramachandran restraints generated. 2136 Oldfield, 0 Emsley, 2136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4272 Ramachandran restraints generated. 2136 Oldfield, 0 Emsley, 2136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 224 residues out of total 1995 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 188 time to evaluate : 2.239 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 61 ASP cc_start: 0.8190 (m-30) cc_final: 0.7973 (m-30) REVERT: A 672 GLU cc_start: 0.8510 (OUTLIER) cc_final: 0.7988 (mp0) REVERT: A 762 VAL cc_start: 0.8778 (m) cc_final: 0.8568 (p) REVERT: A 765 ASP cc_start: 0.8094 (t70) cc_final: 0.7832 (t0) REVERT: A 1324 GLU cc_start: 0.7224 (pp20) cc_final: 0.6918 (pp20) REVERT: A 1470 LEU cc_start: 0.9219 (OUTLIER) cc_final: 0.8968 (pp) REVERT: A 1492 LYS cc_start: 0.8257 (mptt) cc_final: 0.7808 (pttt) REVERT: A 1697 GLU cc_start: 0.8042 (OUTLIER) cc_final: 0.7347 (mp0) REVERT: A 1720 ASP cc_start: 0.8542 (m-30) cc_final: 0.8339 (m-30) REVERT: A 1805 LEU cc_start: 0.8706 (OUTLIER) cc_final: 0.8495 (mt) REVERT: A 1839 MET cc_start: 0.7813 (mmm) cc_final: 0.7395 (mmm) REVERT: A 1958 ARG cc_start: -0.1012 (OUTLIER) cc_final: -0.1513 (mmt90) REVERT: A 2191 MET cc_start: 0.5188 (mmt) cc_final: 0.4810 (mmm) outliers start: 36 outliers final: 20 residues processed: 215 average time/residue: 0.3135 time to fit residues: 103.2770 Evaluate side-chains 201 residues out of total 1995 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 176 time to evaluate : 1.920 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain A residue 167 LEU Chi-restraints excluded: chain A residue 168 LEU Chi-restraints excluded: chain A residue 188 THR Chi-restraints excluded: chain A residue 521 VAL Chi-restraints excluded: chain A residue 672 GLU Chi-restraints excluded: chain A residue 717 THR Chi-restraints excluded: chain A residue 732 PHE Chi-restraints excluded: chain A residue 736 VAL Chi-restraints excluded: chain A residue 764 VAL Chi-restraints excluded: chain A residue 960 ILE Chi-restraints excluded: chain A residue 1172 THR Chi-restraints excluded: chain A residue 1421 MET Chi-restraints excluded: chain A residue 1470 LEU Chi-restraints excluded: chain A residue 1496 GLU Chi-restraints excluded: chain A residue 1547 VAL Chi-restraints excluded: chain A residue 1697 GLU Chi-restraints excluded: chain A residue 1741 LEU Chi-restraints excluded: chain A residue 1771 ILE Chi-restraints excluded: chain A residue 1805 LEU Chi-restraints excluded: chain A residue 1809 ILE Chi-restraints excluded: chain A residue 1958 ARG Chi-restraints excluded: chain A residue 1960 ARG Chi-restraints excluded: chain A residue 2045 LEU Chi-restraints excluded: chain A residue 2062 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 219 random chunks: chunk 204 optimal weight: 2.9990 chunk 23 optimal weight: 0.5980 chunk 120 optimal weight: 2.9990 chunk 154 optimal weight: 0.8980 chunk 119 optimal weight: 0.9990 chunk 178 optimal weight: 1.9990 chunk 118 optimal weight: 3.9990 chunk 211 optimal weight: 0.3980 chunk 132 optimal weight: 3.9990 chunk 128 optimal weight: 0.8980 chunk 97 optimal weight: 5.9990 overall best weight: 0.7582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 539 ASN A 902 ASN A1190 GLN ** A1243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1678 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8287 moved from start: 0.2944 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.030 19049 Z= 0.154 Angle : 0.509 7.699 25889 Z= 0.267 Chirality : 0.040 0.156 2919 Planarity : 0.003 0.043 3112 Dihedral : 11.951 89.167 3032 Min Nonbonded Distance : 1.964 Molprobity Statistics. All-atom Clashscore : 7.04 Ramachandran Plot: Outliers : 0.05 % Allowed : 4.35 % Favored : 95.60 % Rotamer: Outliers : 1.41 % Allowed : 10.59 % Favored : 88.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.45 % 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: 0.33 (0.19), residues: 2136 helix: 1.54 (0.16), residues: 1113 sheet: -0.38 (0.37), residues: 191 loop : -1.49 (0.22), residues: 832 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP A1143 HIS 0.004 0.001 HIS A 760 PHE 0.013 0.001 PHE A2226 TYR 0.019 0.001 TYR A1696 ARG 0.008 0.000 ARG A2103 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4272 Ramachandran restraints generated. 2136 Oldfield, 0 Emsley, 2136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4272 Ramachandran restraints generated. 2136 Oldfield, 0 Emsley, 2136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 226 residues out of total 1995 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 198 time to evaluate : 2.086 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 61 ASP cc_start: 0.8162 (m-30) cc_final: 0.7944 (m-30) REVERT: A 672 GLU cc_start: 0.8486 (OUTLIER) cc_final: 0.8071 (mp0) REVERT: A 696 ASP cc_start: 0.7759 (m-30) cc_final: 0.7513 (m-30) REVERT: A 765 ASP cc_start: 0.8080 (t70) cc_final: 0.7825 (t0) REVERT: A 1269 TYR cc_start: 0.8479 (t80) cc_final: 0.8121 (t80) REVERT: A 1470 LEU cc_start: 0.9194 (OUTLIER) cc_final: 0.8938 (pp) REVERT: A 1492 LYS cc_start: 0.8240 (mptt) cc_final: 0.7803 (pttt) REVERT: A 1697 GLU cc_start: 0.8024 (OUTLIER) cc_final: 0.7352 (mp0) REVERT: A 1839 MET cc_start: 0.7679 (mmm) cc_final: 0.7273 (mmm) REVERT: A 1958 ARG cc_start: -0.1022 (OUTLIER) cc_final: -0.1514 (mmt90) REVERT: A 2022 GLU cc_start: 0.7480 (tp30) cc_final: 0.7228 (tm-30) REVERT: A 2038 LYS cc_start: 0.8723 (mtpt) cc_final: 0.8456 (mtpt) REVERT: A 2203 MET cc_start: 0.5430 (ppp) cc_final: 0.5134 (ppp) outliers start: 28 outliers final: 20 residues processed: 219 average time/residue: 0.3234 time to fit residues: 109.4090 Evaluate side-chains 205 residues out of total 1995 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 181 time to evaluate : 2.028 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain A residue 167 LEU Chi-restraints excluded: chain A residue 168 LEU Chi-restraints excluded: chain A residue 405 LEU Chi-restraints excluded: chain A residue 521 VAL Chi-restraints excluded: chain A residue 571 ILE Chi-restraints excluded: chain A residue 672 GLU Chi-restraints excluded: chain A residue 717 THR Chi-restraints excluded: chain A residue 736 VAL Chi-restraints excluded: chain A residue 895 MET Chi-restraints excluded: chain A residue 960 ILE Chi-restraints excluded: chain A residue 1421 MET Chi-restraints excluded: chain A residue 1470 LEU Chi-restraints excluded: chain A residue 1496 GLU Chi-restraints excluded: chain A residue 1547 VAL Chi-restraints excluded: chain A residue 1697 GLU Chi-restraints excluded: chain A residue 1741 LEU Chi-restraints excluded: chain A residue 1771 ILE Chi-restraints excluded: chain A residue 1809 ILE Chi-restraints excluded: chain A residue 1927 ILE Chi-restraints excluded: chain A residue 1958 ARG Chi-restraints excluded: chain A residue 1960 ARG Chi-restraints excluded: chain A residue 2045 LEU Chi-restraints excluded: chain A residue 2062 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 219 random chunks: chunk 130 optimal weight: 2.9990 chunk 84 optimal weight: 0.9990 chunk 126 optimal weight: 3.9990 chunk 63 optimal weight: 2.9990 chunk 41 optimal weight: 4.9990 chunk 40 optimal weight: 1.9990 chunk 134 optimal weight: 2.9990 chunk 143 optimal weight: 0.8980 chunk 104 optimal weight: 7.9990 chunk 19 optimal weight: 0.0070 chunk 165 optimal weight: 2.9990 overall best weight: 1.3804 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 902 ASN ** A1243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1678 GLN A1954 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8308 moved from start: 0.3025 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 19049 Z= 0.209 Angle : 0.523 7.407 25889 Z= 0.275 Chirality : 0.041 0.180 2919 Planarity : 0.003 0.042 3112 Dihedral : 11.930 88.874 3032 Min Nonbonded Distance : 1.944 Molprobity Statistics. All-atom Clashscore : 7.07 Ramachandran Plot: Outliers : 0.05 % Allowed : 4.45 % Favored : 95.51 % Rotamer: Outliers : 1.56 % Allowed : 10.59 % Favored : 87.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.45 % 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: 0.44 (0.19), residues: 2136 helix: 1.61 (0.16), residues: 1117 sheet: -0.20 (0.38), residues: 189 loop : -1.45 (0.22), residues: 830 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A1143 HIS 0.005 0.001 HIS A1773 PHE 0.021 0.001 PHE A1768 TYR 0.013 0.001 TYR A1150 ARG 0.008 0.000 ARG A 17 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4272 Ramachandran restraints generated. 2136 Oldfield, 0 Emsley, 2136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4272 Ramachandran restraints generated. 2136 Oldfield, 0 Emsley, 2136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 218 residues out of total 1995 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 31 poor density : 187 time to evaluate : 1.950 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 61 ASP cc_start: 0.8158 (m-30) cc_final: 0.7945 (m-30) REVERT: A 672 GLU cc_start: 0.8511 (OUTLIER) cc_final: 0.8023 (mp0) REVERT: A 696 ASP cc_start: 0.7764 (m-30) cc_final: 0.7532 (m-30) REVERT: A 765 ASP cc_start: 0.8060 (t70) cc_final: 0.7822 (t0) REVERT: A 1324 GLU cc_start: 0.7160 (pp20) cc_final: 0.6899 (pp20) REVERT: A 1470 LEU cc_start: 0.9199 (OUTLIER) cc_final: 0.8973 (pp) REVERT: A 1492 LYS cc_start: 0.8247 (mptt) cc_final: 0.7797 (pttt) REVERT: A 1697 GLU cc_start: 0.7984 (OUTLIER) cc_final: 0.7295 (mp0) REVERT: A 1839 MET cc_start: 0.7737 (mmm) cc_final: 0.7308 (mmm) REVERT: A 1958 ARG cc_start: -0.0978 (OUTLIER) cc_final: -0.1537 (mmt90) REVERT: A 2022 GLU cc_start: 0.7474 (tp30) cc_final: 0.7201 (tm-30) outliers start: 31 outliers final: 22 residues processed: 211 average time/residue: 0.3116 time to fit residues: 102.0364 Evaluate side-chains 206 residues out of total 1995 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 26 poor density : 180 time to evaluate : 1.827 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain A residue 167 LEU Chi-restraints excluded: chain A residue 168 LEU Chi-restraints excluded: chain A residue 405 LEU Chi-restraints excluded: chain A residue 521 VAL Chi-restraints excluded: chain A residue 571 ILE Chi-restraints excluded: chain A residue 672 GLU Chi-restraints excluded: chain A residue 717 THR Chi-restraints excluded: chain A residue 732 PHE Chi-restraints excluded: chain A residue 736 VAL Chi-restraints excluded: chain A residue 895 MET Chi-restraints excluded: chain A residue 960 ILE Chi-restraints excluded: chain A residue 1172 THR Chi-restraints excluded: chain A residue 1421 MET Chi-restraints excluded: chain A residue 1470 LEU Chi-restraints excluded: chain A residue 1496 GLU Chi-restraints excluded: chain A residue 1547 VAL Chi-restraints excluded: chain A residue 1697 GLU Chi-restraints excluded: chain A residue 1741 LEU Chi-restraints excluded: chain A residue 1771 ILE Chi-restraints excluded: chain A residue 1809 ILE Chi-restraints excluded: chain A residue 1927 ILE Chi-restraints excluded: chain A residue 1958 ARG Chi-restraints excluded: chain A residue 1960 ARG Chi-restraints excluded: chain A residue 2045 LEU Chi-restraints excluded: chain A residue 2062 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 219 random chunks: chunk 192 optimal weight: 8.9990 chunk 202 optimal weight: 0.5980 chunk 184 optimal weight: 3.9990 chunk 196 optimal weight: 0.0270 chunk 118 optimal weight: 4.9990 chunk 85 optimal weight: 0.9990 chunk 154 optimal weight: 2.9990 chunk 60 optimal weight: 0.8980 chunk 177 optimal weight: 3.9990 chunk 186 optimal weight: 20.0000 chunk 129 optimal weight: 0.6980 overall best weight: 0.6440 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 902 ASN A1243 ASN A1678 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8270 moved from start: 0.3178 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.055 19049 Z= 0.148 Angle : 0.507 7.757 25889 Z= 0.266 Chirality : 0.040 0.149 2919 Planarity : 0.003 0.041 3112 Dihedral : 11.874 88.559 3032 Min Nonbonded Distance : 1.981 Molprobity Statistics. All-atom Clashscore : 6.83 Ramachandran Plot: Outliers : 0.05 % Allowed : 4.26 % Favored : 95.69 % Rotamer: Outliers : 1.46 % Allowed : 11.14 % Favored : 87.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.45 % 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: 0.62 (0.19), residues: 2136 helix: 1.72 (0.16), residues: 1113 sheet: 0.02 (0.39), residues: 187 loop : -1.35 (0.22), residues: 836 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.001 TRP A2219 HIS 0.004 0.001 HIS A 760 PHE 0.013 0.001 PHE A1768 TYR 0.010 0.001 TYR A 677 ARG 0.009 0.000 ARG A 17 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4272 Ramachandran restraints generated. 2136 Oldfield, 0 Emsley, 2136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4272 Ramachandran restraints generated. 2136 Oldfield, 0 Emsley, 2136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 225 residues out of total 1995 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 29 poor density : 196 time to evaluate : 2.238 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 61 ASP cc_start: 0.8142 (m-30) cc_final: 0.7920 (m-30) REVERT: A 355 ASP cc_start: 0.8147 (p0) cc_final: 0.7928 (p0) REVERT: A 765 ASP cc_start: 0.8048 (t70) cc_final: 0.7814 (t0) REVERT: A 971 MET cc_start: 0.8067 (mtp) cc_final: 0.7866 (mtm) REVERT: A 1324 GLU cc_start: 0.7140 (pp20) cc_final: 0.6916 (pp20) REVERT: A 1409 MET cc_start: 0.8137 (mtt) cc_final: 0.7841 (mtt) REVERT: A 1424 ARG cc_start: 0.6911 (ttm-80) cc_final: 0.6649 (ttm-80) REVERT: A 1492 LYS cc_start: 0.8257 (mptt) cc_final: 0.7805 (pttt) REVERT: A 1697 GLU cc_start: 0.7965 (OUTLIER) cc_final: 0.7284 (mp0) REVERT: A 1839 MET cc_start: 0.7725 (mmm) cc_final: 0.7292 (mmm) REVERT: A 1958 ARG cc_start: -0.0996 (OUTLIER) cc_final: -0.1535 (mmt90) REVERT: A 2022 GLU cc_start: 0.7394 (tp30) cc_final: 0.7188 (tm-30) outliers start: 29 outliers final: 24 residues processed: 217 average time/residue: 0.3117 time to fit residues: 104.0089 Evaluate side-chains 208 residues out of total 1995 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 26 poor density : 182 time to evaluate : 1.992 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain A residue 167 LEU Chi-restraints excluded: chain A residue 168 LEU Chi-restraints excluded: chain A residue 405 LEU Chi-restraints excluded: chain A residue 521 VAL Chi-restraints excluded: chain A residue 571 ILE Chi-restraints excluded: chain A residue 672 GLU Chi-restraints excluded: chain A residue 717 THR Chi-restraints excluded: chain A residue 732 PHE Chi-restraints excluded: chain A residue 736 VAL Chi-restraints excluded: chain A residue 895 MET Chi-restraints excluded: chain A residue 960 ILE Chi-restraints excluded: chain A residue 1172 THR Chi-restraints excluded: chain A residue 1470 LEU Chi-restraints excluded: chain A residue 1496 GLU Chi-restraints excluded: chain A residue 1547 VAL Chi-restraints excluded: chain A residue 1697 GLU Chi-restraints excluded: chain A residue 1741 LEU Chi-restraints excluded: chain A residue 1782 LEU Chi-restraints excluded: chain A residue 1809 ILE Chi-restraints excluded: chain A residue 1927 ILE Chi-restraints excluded: chain A residue 1958 ARG Chi-restraints excluded: chain A residue 1960 ARG Chi-restraints excluded: chain A residue 2045 LEU Chi-restraints excluded: chain A residue 2062 ILE Chi-restraints excluded: chain A residue 2164 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 219 random chunks: chunk 207 optimal weight: 4.9990 chunk 126 optimal weight: 1.9990 chunk 98 optimal weight: 1.9990 chunk 144 optimal weight: 0.0470 chunk 218 optimal weight: 10.0000 chunk 200 optimal weight: 6.9990 chunk 173 optimal weight: 0.9990 chunk 18 optimal weight: 0.0870 chunk 134 optimal weight: 2.9990 chunk 106 optimal weight: 1.9990 chunk 138 optimal weight: 0.9980 overall best weight: 0.8260 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 902 ASN A1678 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8272 moved from start: 0.3221 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.036 19049 Z= 0.159 Angle : 0.507 8.139 25889 Z= 0.265 Chirality : 0.040 0.148 2919 Planarity : 0.003 0.041 3112 Dihedral : 11.851 88.157 3032 Min Nonbonded Distance : 1.965 Molprobity Statistics. All-atom Clashscore : 7.10 Ramachandran Plot: Outliers : 0.05 % Allowed : 4.49 % Favored : 95.46 % Rotamer: Outliers : 1.41 % Allowed : 11.50 % Favored : 87.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.45 % 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: 0.69 (0.19), residues: 2136 helix: 1.82 (0.16), residues: 1106 sheet: -0.00 (0.39), residues: 189 loop : -1.33 (0.22), residues: 841 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.001 TRP A2219 HIS 0.004 0.001 HIS A1739 PHE 0.026 0.001 PHE A2058 TYR 0.011 0.001 TYR A1150 ARG 0.009 0.000 ARG A 17 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4272 Ramachandran restraints generated. 2136 Oldfield, 0 Emsley, 2136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4272 Ramachandran restraints generated. 2136 Oldfield, 0 Emsley, 2136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 214 residues out of total 1995 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 186 time to evaluate : 2.140 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 61 ASP cc_start: 0.8106 (m-30) cc_final: 0.7902 (m-30) REVERT: A 355 ASP cc_start: 0.8138 (p0) cc_final: 0.7935 (p0) REVERT: A 765 ASP cc_start: 0.8080 (t70) cc_final: 0.7837 (t0) REVERT: A 971 MET cc_start: 0.8085 (mtp) cc_final: 0.7881 (mtm) REVERT: A 1324 GLU cc_start: 0.7151 (pp20) cc_final: 0.6927 (pp20) REVERT: A 1409 MET cc_start: 0.8080 (mtt) cc_final: 0.7815 (mtt) REVERT: A 1424 ARG cc_start: 0.6943 (ttm-80) cc_final: 0.6683 (ttm-80) REVERT: A 1492 LYS cc_start: 0.8251 (mptt) cc_final: 0.7805 (pttt) REVERT: A 1697 GLU cc_start: 0.8000 (OUTLIER) cc_final: 0.7301 (mp0) REVERT: A 1839 MET cc_start: 0.7773 (mmm) cc_final: 0.7333 (mmm) REVERT: A 1958 ARG cc_start: -0.1037 (OUTLIER) cc_final: -0.1556 (mmt90) REVERT: A 2012 LYS cc_start: 0.7766 (ptmt) cc_final: 0.7200 (pttp) outliers start: 28 outliers final: 22 residues processed: 207 average time/residue: 0.3309 time to fit residues: 105.6918 Evaluate side-chains 203 residues out of total 1995 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 179 time to evaluate : 2.063 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain A residue 167 LEU Chi-restraints excluded: chain A residue 168 LEU Chi-restraints excluded: chain A residue 521 VAL Chi-restraints excluded: chain A residue 571 ILE Chi-restraints excluded: chain A residue 672 GLU Chi-restraints excluded: chain A residue 717 THR Chi-restraints excluded: chain A residue 732 PHE Chi-restraints excluded: chain A residue 736 VAL Chi-restraints excluded: chain A residue 895 MET Chi-restraints excluded: chain A residue 960 ILE Chi-restraints excluded: chain A residue 1172 THR Chi-restraints excluded: chain A residue 1470 LEU Chi-restraints excluded: chain A residue 1496 GLU Chi-restraints excluded: chain A residue 1547 VAL Chi-restraints excluded: chain A residue 1697 GLU Chi-restraints excluded: chain A residue 1741 LEU Chi-restraints excluded: chain A residue 1782 LEU Chi-restraints excluded: chain A residue 1809 ILE Chi-restraints excluded: chain A residue 1927 ILE Chi-restraints excluded: chain A residue 1958 ARG Chi-restraints excluded: chain A residue 1960 ARG Chi-restraints excluded: chain A residue 2045 LEU Chi-restraints excluded: chain A residue 2062 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 219 random chunks: chunk 185 optimal weight: 8.9990 chunk 53 optimal weight: 0.9980 chunk 160 optimal weight: 1.9990 chunk 25 optimal weight: 1.9990 chunk 48 optimal weight: 0.4980 chunk 174 optimal weight: 0.5980 chunk 72 optimal weight: 2.9990 chunk 178 optimal weight: 0.9980 chunk 22 optimal weight: 10.0000 chunk 32 optimal weight: 3.9990 chunk 152 optimal weight: 1.9990 overall best weight: 1.0182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 760 HIS A 902 ASN A1678 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3659 r_free = 0.3659 target = 0.115677 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 54)----------------| | r_work = 0.3125 r_free = 0.3125 target = 0.082418 restraints weight = 35783.284| |-----------------------------------------------------------------------------| r_work (start): 0.3100 rms_B_bonded: 2.38 r_work: 0.2972 rms_B_bonded: 2.95 restraints_weight: 0.5000 r_work: 0.2844 rms_B_bonded: 4.76 restraints_weight: 0.2500 r_work (final): 0.2844 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8769 moved from start: 0.3268 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 19049 Z= 0.175 Angle : 0.511 8.746 25889 Z= 0.267 Chirality : 0.040 0.148 2919 Planarity : 0.003 0.042 3112 Dihedral : 11.829 88.556 3032 Min Nonbonded Distance : 1.968 Molprobity Statistics. All-atom Clashscore : 6.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.54 % Favored : 95.46 % Rotamer: Outliers : 1.41 % Allowed : 11.80 % Favored : 86.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.45 % 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: 0.72 (0.19), residues: 2136 helix: 1.86 (0.16), residues: 1105 sheet: 0.03 (0.39), residues: 189 loop : -1.34 (0.22), residues: 842 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP A2219 HIS 0.004 0.001 HIS A1739 PHE 0.015 0.001 PHE A1768 TYR 0.011 0.001 TYR A 677 ARG 0.009 0.000 ARG A 17 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4168.71 seconds wall clock time: 76 minutes 8.78 seconds (4568.78 seconds total)