Starting phenix.real_space_refine on Sun Jun 22 00:23:24 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8c06_16355/06_2025/8c06_16355.cif Found real_map, /net/cci-nas-00/data/ceres_data/8c06_16355/06_2025/8c06_16355.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8c06_16355/06_2025/8c06_16355.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8c06_16355/06_2025/8c06_16355.map" model { file = "/net/cci-nas-00/data/ceres_data/8c06_16355/06_2025/8c06_16355.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8c06_16355/06_2025/8c06_16355.cif" } resolution = 2.7 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= 0.001 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians Zn 6 6.06 5 S 178 5.16 5 C 16044 2.51 5 N 4426 2.21 5 O 4670 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 20 residue(s): 0.06s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5710/modules/chem_data/mon_lib" Total number of atoms: 25324 Number of models: 1 Model: "" Number of chains: 4 Chain: "A" Number of atoms: 7080 Number of conformers: 1 Conformer: "" Number of residues, atoms: 925, 7080 Classifications: {'peptide': 925} Incomplete info: {'truncation_to_alanine': 47} Link IDs: {'PCIS': 1, 'PTRANS': 49, 'TRANS': 874} Chain breaks: 7 Unresolved non-hydrogen bonds: 169 Unresolved non-hydrogen angles: 203 Unresolved non-hydrogen dihedrals: 137 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'GLN:plan1': 4, 'HIS:plan': 1, 'ASN:plan1': 5, 'ASP:plan': 2, 'GLU:plan': 11, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 106 Chain: "B" Number of atoms: 5353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 694, 5353 Classifications: {'peptide': 694} Incomplete info: {'truncation_to_alanine': 46} Link IDs: {'PTRANS': 43, 'TRANS': 650} Chain breaks: 6 Unresolved non-hydrogen bonds: 173 Unresolved non-hydrogen angles: 206 Unresolved non-hydrogen dihedrals: 140 Unresolved non-hydrogen chiralities: 5 Planarities with less than four sites: {'GLN:plan1': 5, 'GLU:plan': 13, 'ASN:plan1': 3, 'ARG:plan': 4, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 110 Chain: "G" Number of atoms: 226 Number of conformers: 1 Conformer: "" Number of residues, atoms: 30, 226 Classifications: {'peptide': 30} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 2, 'TRANS': 27} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ASN:plan1': 1} Unresolved non-hydrogen planarities: 3 Chain: "A" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Unusual residues: {' ZN': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 4617 SG CYS A1179 51.698 175.327 56.938 1.00 39.20 S ATOM 4834 SG CYS A1208 52.784 171.719 57.038 1.00 42.40 S ATOM 4856 SG CYS A1211 55.390 174.337 57.153 1.00 41.44 S ATOM 5013 SG CYS A1232 53.091 173.864 60.106 1.00 42.16 S ATOM 4856 SG CYS A1211 55.390 174.337 57.153 1.00 41.44 S ATOM 4885 SG CYS A1215 57.502 177.074 55.489 1.00 43.83 S ATOM 5024 SG CYS A1234 56.990 177.047 59.257 1.00 44.19 S ATOM 5069 SG CYS A1240 54.141 177.934 56.948 1.00 40.89 S ATOM 4753 SG CYS A1196 65.433 175.584 60.106 1.00 48.12 S ATOM 4777 SG CYS A1199 63.671 178.924 60.234 1.00 47.50 S Restraints were copied for chains: E, F, D Time building chain proxies: 26.46, per 1000 atoms: 1.04 Number of scatterers: 25324 At special positions: 0 Unit cell: (149.811, 245.997, 106.4, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) Zn 6 29.99 S 178 16.00 O 4670 8.00 N 4426 7.00 C 16044 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: 5.00 Conformation dependent library (CDL) restraints added in 2.8 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN A2801 " pdb="ZN ZN A2801 " - pdb=" SG CYS A1208 " pdb="ZN ZN A2801 " - pdb=" SG CYS A1232 " pdb="ZN ZN A2801 " - pdb=" SG CYS A1211 " pdb="ZN ZN A2801 " - pdb=" SG CYS A1179 " pdb=" ZN A2802 " pdb="ZN ZN A2802 " - pdb=" SG CYS A1240 " pdb="ZN ZN A2802 " - pdb=" SG CYS A1234 " pdb="ZN ZN A2802 " - pdb=" SG CYS A1215 " pdb="ZN ZN A2802 " - pdb=" SG CYS A1211 " pdb=" ZN A2803 " pdb="ZN ZN A2803 " - pdb=" ND1 HIS A1216 " pdb="ZN ZN A2803 " - pdb=" ND1 HIS A1219 " pdb="ZN ZN A2803 " - pdb=" SG CYS A1196 " pdb="ZN ZN A2803 " - pdb=" SG CYS A1199 " pdb=" ZN D2801 " pdb="ZN ZN D2801 " - pdb=" SG CYS D1179 " pdb="ZN ZN D2801 " - pdb=" SG CYS D1232 " pdb="ZN ZN D2801 " - pdb=" SG CYS D1211 " pdb="ZN ZN D2801 " - pdb=" SG CYS D1208 " pdb=" ZN D2802 " pdb="ZN ZN D2802 " - pdb=" SG CYS D1240 " pdb="ZN ZN D2802 " - pdb=" SG CYS D1234 " pdb="ZN ZN D2802 " - pdb=" SG CYS D1215 " pdb="ZN ZN D2802 " - pdb=" SG CYS D1211 " pdb=" ZN D2803 " pdb="ZN ZN D2803 " - pdb=" ND1 HIS D1216 " pdb="ZN ZN D2803 " - pdb=" ND1 HIS D1219 " pdb="ZN ZN D2803 " - pdb=" SG CYS D1196 " pdb="ZN ZN D2803 " - pdb=" SG CYS D1199 " Number of angles added : 28 6468 Ramachandran restraints generated. 3234 Oldfield, 0 Emsley, 3234 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 6276 Finding SS restraints... Secondary structure from input PDB file: 146 helices and 28 sheets defined 47.7% alpha, 11.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 3.35 Creating SS restraints... Processing helix chain 'A' and resid 14 through 31 removed outlier: 3.613A pdb=" N LEU A 18 " --> pdb=" O THR A 14 " (cutoff:3.500A) Processing helix chain 'A' and resid 42 through 46 removed outlier: 3.835A pdb=" N GLN A 45 " --> pdb=" O VAL A 42 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N ALA A 46 " --> pdb=" O LEU A 43 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 42 through 46' Processing helix chain 'A' and resid 413 through 418 Processing helix chain 'A' and resid 449 through 452 Processing helix chain 'A' and resid 465 through 469 Processing helix chain 'A' and resid 498 through 500 No H-bonds generated for 'chain 'A' and resid 498 through 500' Processing helix chain 'A' and resid 501 through 506 removed outlier: 3.709A pdb=" N MET A 505 " --> pdb=" O GLN A 501 " (cutoff:3.500A) Processing helix chain 'A' and resid 552 through 555 Processing helix chain 'A' and resid 787 through 793 Processing helix chain 'A' and resid 795 through 799 removed outlier: 3.834A pdb=" N ASN A 798 " --> pdb=" O ASN A 795 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N VAL A 799 " --> pdb=" O GLU A 796 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 795 through 799' Processing helix chain 'A' and resid 874 through 882 Processing helix chain 'A' and resid 884 through 903 removed outlier: 3.875A pdb=" N CYS A 888 " --> pdb=" O ASP A 884 " (cutoff:3.500A) Processing helix chain 'A' and resid 905 through 913 removed outlier: 3.980A pdb=" N SER A 913 " --> pdb=" O GLN A 909 " (cutoff:3.500A) Processing helix chain 'A' and resid 921 through 930 Processing helix chain 'A' and resid 935 through 942 removed outlier: 3.770A pdb=" N GLU A 942 " --> pdb=" O THR A 938 " (cutoff:3.500A) Processing helix chain 'A' and resid 1080 through 1094 Processing helix chain 'A' and resid 1098 through 1100 No H-bonds generated for 'chain 'A' and resid 1098 through 1100' Processing helix chain 'A' and resid 1101 through 1107 Processing helix chain 'A' and resid 1115 through 1123 Processing helix chain 'A' and resid 1125 through 1141 removed outlier: 3.736A pdb=" N LYS A1141 " --> pdb=" O GLN A1137 " (cutoff:3.500A) Processing helix chain 'A' and resid 1149 through 1159 Processing helix chain 'A' and resid 1164 through 1167 Processing helix chain 'A' and resid 1168 through 1175 Processing helix chain 'A' and resid 1208 through 1214 Processing helix chain 'A' and resid 1247 through 1260 removed outlier: 3.622A pdb=" N THR A1260 " --> pdb=" O TYR A1256 " (cutoff:3.500A) Processing helix chain 'A' and resid 1274 through 1290 removed outlier: 3.793A pdb=" N VAL A1288 " --> pdb=" O ALA A1284 " (cutoff:3.500A) Processing helix chain 'A' and resid 1291 through 1293 No H-bonds generated for 'chain 'A' and resid 1291 through 1293' Processing helix chain 'A' and resid 1324 through 1333 Processing helix chain 'A' and resid 1337 through 1344 Processing helix chain 'A' and resid 1364 through 1374 removed outlier: 4.394A pdb=" N GLN A1374 " --> pdb=" O TYR A1370 " (cutoff:3.500A) Processing helix chain 'A' and resid 1377 through 1389 Processing helix chain 'A' and resid 1395 through 1410 Processing helix chain 'A' and resid 1416 through 1443 removed outlier: 3.648A pdb=" N GLU A1420 " --> pdb=" O GLY A1416 " (cutoff:3.500A) Processing helix chain 'A' and resid 1454 through 1467 Processing helix chain 'A' and resid 1467 through 1488 removed outlier: 4.283A pdb=" N GLU A1473 " --> pdb=" O PRO A1469 " (cutoff:3.500A) Proline residue: A1485 - end of helix Processing helix chain 'A' and resid 1503 through 1515 removed outlier: 3.728A pdb=" N GLU A1512 " --> pdb=" O GLN A1508 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N LEU A1513 " --> pdb=" O GLY A1509 " (cutoff:3.500A) Processing helix chain 'B' and resid 1776 through 1800 removed outlier: 3.760A pdb=" N SER B1780 " --> pdb=" O SER B1776 " (cutoff:3.500A) Processing helix chain 'B' and resid 1804 through 1809 Processing helix chain 'B' and resid 1820 through 1835 removed outlier: 3.635A pdb=" N ALA B1824 " --> pdb=" O THR B1820 " (cutoff:3.500A) Processing helix chain 'B' and resid 1836 through 1861 removed outlier: 3.684A pdb=" N SER B1861 " --> pdb=" O SER B1857 " (cutoff:3.500A) Processing helix chain 'B' and resid 1873 through 1876 Processing helix chain 'B' and resid 1877 through 1884 Processing helix chain 'B' and resid 1912 through 1927 removed outlier: 3.548A pdb=" N PHE B1917 " --> pdb=" O ALA B1913 " (cutoff:3.500A) Processing helix chain 'B' and resid 1940 through 1943 removed outlier: 3.540A pdb=" N SER B1943 " --> pdb=" O ASP B1940 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 1940 through 1943' Processing helix chain 'B' and resid 1944 through 1964 removed outlier: 3.725A pdb=" N ALA B1948 " --> pdb=" O LEU B1944 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N TYR B1949 " --> pdb=" O LYS B1945 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N VAL B1950 " --> pdb=" O HIS B1946 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N GLN B1964 " --> pdb=" O ALA B1960 " (cutoff:3.500A) Processing helix chain 'B' and resid 2048 through 2053 removed outlier: 3.725A pdb=" N ASP B2052 " --> pdb=" O ILE B2048 " (cutoff:3.500A) Processing helix chain 'B' and resid 2054 through 2057 removed outlier: 3.927A pdb=" N LEU B2057 " --> pdb=" O PRO B2054 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 2054 through 2057' Processing helix chain 'B' and resid 2063 through 2068 Processing helix chain 'B' and resid 2093 through 2097 Processing helix chain 'B' and resid 2103 through 2116 Processing helix chain 'B' and resid 2165 through 2169 removed outlier: 3.521A pdb=" N PHE B2169 " --> pdb=" O LEU B2166 " (cutoff:3.500A) Processing helix chain 'B' and resid 2181 through 2189 removed outlier: 3.614A pdb=" N LEU B2185 " --> pdb=" O SER B2181 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N TRP B2189 " --> pdb=" O LEU B2185 " (cutoff:3.500A) Processing helix chain 'B' and resid 2189 through 2200 Processing helix chain 'B' and resid 2203 through 2207 removed outlier: 3.556A pdb=" N GLU B2207 " --> pdb=" O VAL B2204 " (cutoff:3.500A) Processing helix chain 'B' and resid 2210 through 2215 removed outlier: 3.524A pdb=" N GLU B2214 " --> pdb=" O SER B2210 " (cutoff:3.500A) Processing helix chain 'B' and resid 2217 through 2236 removed outlier: 3.728A pdb=" N LYS B2221 " --> pdb=" O GLY B2217 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N SER B2223 " --> pdb=" O GLU B2219 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LYS B2224 " --> pdb=" O VAL B2220 " (cutoff:3.500A) removed outlier: 4.214A pdb=" N GLN B2236 " --> pdb=" O LEU B2232 " (cutoff:3.500A) Processing helix chain 'B' and resid 2248 through 2262 Processing helix chain 'B' and resid 2289 through 2305 removed outlier: 3.713A pdb=" N ARG B2293 " --> pdb=" O SER B2289 " (cutoff:3.500A) Processing helix chain 'B' and resid 2522 through 2542 removed outlier: 3.550A pdb=" N LEU B2526 " --> pdb=" O THR B2522 " (cutoff:3.500A) Processing helix chain 'B' and resid 2551 through 2560 Processing helix chain 'B' and resid 2564 through 2571 removed outlier: 3.501A pdb=" N ALA B2569 " --> pdb=" O HIS B2566 " (cutoff:3.500A) Processing helix chain 'B' and resid 2572 through 2586 Processing helix chain 'B' and resid 2591 through 2596 removed outlier: 3.611A pdb=" N PHE B2595 " --> pdb=" O ALA B2591 " (cutoff:3.500A) Processing helix chain 'B' and resid 2620 through 2624 removed outlier: 4.053A pdb=" N ASN B2623 " --> pdb=" O ASN B2620 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N ILE B2624 " --> pdb=" O GLY B2621 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 2620 through 2624' Processing helix chain 'B' and resid 2630 through 2645 Processing helix chain 'B' and resid 2647 through 2662 removed outlier: 4.060A pdb=" N VAL B2661 " --> pdb=" O GLY B2657 " (cutoff:3.500A) Processing helix chain 'B' and resid 2671 through 2680 Processing helix chain 'B' and resid 2686 through 2694 removed outlier: 3.945A pdb=" N LEU B2690 " --> pdb=" O ASN B2686 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N THR B2694 " --> pdb=" O LEU B2690 " (cutoff:3.500A) Processing helix chain 'B' and resid 2709 through 2720 Processing helix chain 'B' and resid 2722 through 2735 Processing helix chain 'B' and resid 2742 through 2746 removed outlier: 3.503A pdb=" N GLY B2745 " --> pdb=" O SER B2742 " (cutoff:3.500A) Processing helix chain 'B' and resid 2779 through 2793 removed outlier: 3.860A pdb=" N LYS B2792 " --> pdb=" O LEU B2788 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N THR B2793 " --> pdb=" O LEU B2789 " (cutoff:3.500A) Processing helix chain 'D' and resid 14 through 31 removed outlier: 3.613A pdb=" N LEU D 18 " --> pdb=" O THR D 14 " (cutoff:3.500A) Processing helix chain 'D' and resid 42 through 46 removed outlier: 3.834A pdb=" N GLN D 45 " --> pdb=" O VAL D 42 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N ALA D 46 " --> pdb=" O LEU D 43 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 42 through 46' Processing helix chain 'D' and resid 413 through 418 Processing helix chain 'D' and resid 449 through 452 Processing helix chain 'D' and resid 465 through 469 Processing helix chain 'D' and resid 498 through 500 No H-bonds generated for 'chain 'D' and resid 498 through 500' Processing helix chain 'D' and resid 501 through 506 removed outlier: 3.708A pdb=" N MET D 505 " --> pdb=" O GLN D 501 " (cutoff:3.500A) Processing helix chain 'D' and resid 552 through 555 Processing helix chain 'D' and resid 787 through 793 Processing helix chain 'D' and resid 795 through 799 removed outlier: 3.834A pdb=" N ASN D 798 " --> pdb=" O ASN D 795 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N VAL D 799 " --> pdb=" O GLU D 796 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 795 through 799' Processing helix chain 'D' and resid 874 through 882 Processing helix chain 'D' and resid 884 through 903 removed outlier: 3.874A pdb=" N CYS D 888 " --> pdb=" O ASP D 884 " (cutoff:3.500A) Processing helix chain 'D' and resid 905 through 913 removed outlier: 3.979A pdb=" N SER D 913 " --> pdb=" O GLN D 909 " (cutoff:3.500A) Processing helix chain 'D' and resid 921 through 930 Processing helix chain 'D' and resid 935 through 942 removed outlier: 3.771A pdb=" N GLU D 942 " --> pdb=" O THR D 938 " (cutoff:3.500A) Processing helix chain 'D' and resid 1080 through 1094 Processing helix chain 'D' and resid 1098 through 1100 No H-bonds generated for 'chain 'D' and resid 1098 through 1100' Processing helix chain 'D' and resid 1101 through 1107 Processing helix chain 'D' and resid 1115 through 1123 Processing helix chain 'D' and resid 1125 through 1141 removed outlier: 3.736A pdb=" N LYS D1141 " --> pdb=" O GLN D1137 " (cutoff:3.500A) Processing helix chain 'D' and resid 1149 through 1159 Processing helix chain 'D' and resid 1164 through 1167 Processing helix chain 'D' and resid 1168 through 1175 Processing helix chain 'D' and resid 1208 through 1214 Processing helix chain 'D' and resid 1247 through 1260 removed outlier: 3.621A pdb=" N THR D1260 " --> pdb=" O TYR D1256 " (cutoff:3.500A) Processing helix chain 'D' and resid 1274 through 1290 removed outlier: 3.793A pdb=" N VAL D1288 " --> pdb=" O ALA D1284 " (cutoff:3.500A) Processing helix chain 'D' and resid 1291 through 1293 No H-bonds generated for 'chain 'D' and resid 1291 through 1293' Processing helix chain 'D' and resid 1324 through 1333 Processing helix chain 'D' and resid 1337 through 1344 Processing helix chain 'D' and resid 1364 through 1374 removed outlier: 4.395A pdb=" N GLN D1374 " --> pdb=" O TYR D1370 " (cutoff:3.500A) Processing helix chain 'D' and resid 1377 through 1389 Processing helix chain 'D' and resid 1395 through 1410 Processing helix chain 'D' and resid 1416 through 1443 removed outlier: 3.648A pdb=" N GLU D1420 " --> pdb=" O GLY D1416 " (cutoff:3.500A) Processing helix chain 'D' and resid 1454 through 1467 Processing helix chain 'D' and resid 1467 through 1488 removed outlier: 4.282A pdb=" N GLU D1473 " --> pdb=" O PRO D1469 " (cutoff:3.500A) Proline residue: D1485 - end of helix Processing helix chain 'D' and resid 1503 through 1515 removed outlier: 3.729A pdb=" N GLU D1512 " --> pdb=" O GLN D1508 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N LEU D1513 " --> pdb=" O GLY D1509 " (cutoff:3.500A) Processing helix chain 'E' and resid 1776 through 1800 removed outlier: 3.760A pdb=" N SER E1780 " --> pdb=" O SER E1776 " (cutoff:3.500A) Processing helix chain 'E' and resid 1804 through 1809 Processing helix chain 'E' and resid 1820 through 1835 removed outlier: 3.634A pdb=" N ALA E1824 " --> pdb=" O THR E1820 " (cutoff:3.500A) Processing helix chain 'E' and resid 1836 through 1861 removed outlier: 3.683A pdb=" N SER E1861 " --> pdb=" O SER E1857 " (cutoff:3.500A) Processing helix chain 'E' and resid 1873 through 1876 Processing helix chain 'E' and resid 1877 through 1884 Processing helix chain 'E' and resid 1912 through 1927 removed outlier: 3.548A pdb=" N PHE E1917 " --> pdb=" O ALA E1913 " (cutoff:3.500A) Processing helix chain 'E' and resid 1940 through 1943 removed outlier: 3.541A pdb=" N SER E1943 " --> pdb=" O ASP E1940 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 1940 through 1943' Processing helix chain 'E' and resid 1944 through 1964 removed outlier: 3.724A pdb=" N ALA E1948 " --> pdb=" O LEU E1944 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N TYR E1949 " --> pdb=" O LYS E1945 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N VAL E1950 " --> pdb=" O HIS E1946 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N GLN E1964 " --> pdb=" O ALA E1960 " (cutoff:3.500A) Processing helix chain 'E' and resid 2048 through 2053 removed outlier: 3.725A pdb=" N ASP E2052 " --> pdb=" O ILE E2048 " (cutoff:3.500A) Processing helix chain 'E' and resid 2054 through 2057 removed outlier: 3.927A pdb=" N LEU E2057 " --> pdb=" O PRO E2054 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 2054 through 2057' Processing helix chain 'E' and resid 2063 through 2068 Processing helix chain 'E' and resid 2093 through 2097 Processing helix chain 'E' and resid 2103 through 2116 Processing helix chain 'E' and resid 2165 through 2169 removed outlier: 3.521A pdb=" N PHE E2169 " --> pdb=" O LEU E2166 " (cutoff:3.500A) Processing helix chain 'E' and resid 2181 through 2189 removed outlier: 3.613A pdb=" N LEU E2185 " --> pdb=" O SER E2181 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N TRP E2189 " --> pdb=" O LEU E2185 " (cutoff:3.500A) Processing helix chain 'E' and resid 2189 through 2200 Processing helix chain 'E' and resid 2203 through 2207 removed outlier: 3.556A pdb=" N GLU E2207 " --> pdb=" O VAL E2204 " (cutoff:3.500A) Processing helix chain 'E' and resid 2210 through 2215 removed outlier: 3.524A pdb=" N GLU E2214 " --> pdb=" O SER E2210 " (cutoff:3.500A) Processing helix chain 'E' and resid 2217 through 2236 removed outlier: 3.729A pdb=" N LYS E2221 " --> pdb=" O GLY E2217 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N SER E2223 " --> pdb=" O GLU E2219 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LYS E2224 " --> pdb=" O VAL E2220 " (cutoff:3.500A) removed outlier: 4.214A pdb=" N GLN E2236 " --> pdb=" O LEU E2232 " (cutoff:3.500A) Processing helix chain 'E' and resid 2248 through 2262 Processing helix chain 'E' and resid 2289 through 2305 removed outlier: 3.714A pdb=" N ARG E2293 " --> pdb=" O SER E2289 " (cutoff:3.500A) Processing helix chain 'E' and resid 2522 through 2542 removed outlier: 3.550A pdb=" N LEU E2526 " --> pdb=" O THR E2522 " (cutoff:3.500A) Processing helix chain 'E' and resid 2551 through 2560 Processing helix chain 'E' and resid 2564 through 2571 removed outlier: 3.501A pdb=" N ALA E2569 " --> pdb=" O HIS E2566 " (cutoff:3.500A) Processing helix chain 'E' and resid 2572 through 2586 Processing helix chain 'E' and resid 2591 through 2596 removed outlier: 3.611A pdb=" N PHE E2595 " --> pdb=" O ALA E2591 " (cutoff:3.500A) Processing helix chain 'E' and resid 2620 through 2624 removed outlier: 4.053A pdb=" N ASN E2623 " --> pdb=" O ASN E2620 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N ILE E2624 " --> pdb=" O GLY E2621 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 2620 through 2624' Processing helix chain 'E' and resid 2630 through 2645 Processing helix chain 'E' and resid 2647 through 2662 removed outlier: 4.060A pdb=" N VAL E2661 " --> pdb=" O GLY E2657 " (cutoff:3.500A) Processing helix chain 'E' and resid 2671 through 2680 Processing helix chain 'E' and resid 2686 through 2694 removed outlier: 3.945A pdb=" N LEU E2690 " --> pdb=" O ASN E2686 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N THR E2694 " --> pdb=" O LEU E2690 " (cutoff:3.500A) Processing helix chain 'E' and resid 2709 through 2720 Processing helix chain 'E' and resid 2722 through 2735 Processing helix chain 'E' and resid 2742 through 2746 removed outlier: 3.503A pdb=" N GLY E2745 " --> pdb=" O SER E2742 " (cutoff:3.500A) Processing helix chain 'E' and resid 2779 through 2793 removed outlier: 3.860A pdb=" N LYS E2792 " --> pdb=" O LEU E2788 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N THR E2793 " --> pdb=" O LEU E2789 " (cutoff:3.500A) Processing helix chain 'F' and resid 1706 through 1710 Processing helix chain 'G' and resid 1706 through 1710 Processing sheet with id=AA1, first strand: chain 'A' and resid 2 through 10 removed outlier: 3.806A pdb=" N SER A 843 " --> pdb=" O ALA A 870 " (cutoff:3.500A) removed outlier: 6.509A pdb=" N GLU A 872 " --> pdb=" O ILE A 841 " (cutoff:3.500A) removed outlier: 6.833A pdb=" N ILE A 841 " --> pdb=" O GLU A 872 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 48 through 53 Processing sheet with id=AA3, first strand: chain 'A' and resid 48 through 53 removed outlier: 3.717A pdb=" N ARG A 69 " --> pdb=" O GLN A 361 " (cutoff:3.500A) removed outlier: 4.179A pdb=" N GLN A 361 " --> pdb=" O ARG A 69 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 371 through 376 removed outlier: 6.573A pdb=" N VAL A 384 " --> pdb=" O ILE A 372 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N ILE A 374 " --> pdb=" O LEU A 382 " (cutoff:3.500A) removed outlier: 6.606A pdb=" N LEU A 382 " --> pdb=" O ILE A 374 " (cutoff:3.500A) removed outlier: 5.178A pdb=" N ALA A 376 " --> pdb=" O GLU A 380 " (cutoff:3.500A) removed outlier: 7.162A pdb=" N GLU A 380 " --> pdb=" O ALA A 376 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 424 through 429 Processing sheet with id=AA6, first strand: chain 'A' and resid 475 through 478 removed outlier: 5.506A pdb=" N GLY A 495 " --> pdb=" O THR A 734 " (cutoff:3.500A) removed outlier: 6.579A pdb=" N THR A 734 " --> pdb=" O GLY A 495 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 649 through 652 removed outlier: 6.807A pdb=" N PHE A 549 " --> pdb=" O PHE A 658 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N PHE A 658 " --> pdb=" O PHE A 549 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 745 through 751 removed outlier: 6.583A pdb=" N VAL A 759 " --> pdb=" O LEU A 747 " (cutoff:3.500A) removed outlier: 4.311A pdb=" N VAL A 749 " --> pdb=" O HIS A 757 " (cutoff:3.500A) removed outlier: 6.937A pdb=" N HIS A 757 " --> pdb=" O VAL A 749 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 800 through 802 removed outlier: 4.437A pdb=" N LEU A 812 " --> pdb=" O TYR A 820 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 1194 through 1196 Processing sheet with id=AB2, first strand: chain 'B' and resid 2238 through 2244 removed outlier: 6.917A pdb=" N ARG B2238 " --> pdb=" O HIS B2275 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N VAL B2277 " --> pdb=" O ARG B2238 " (cutoff:3.500A) removed outlier: 6.735A pdb=" N LEU B2240 " --> pdb=" O VAL B2277 " (cutoff:3.500A) removed outlier: 5.638A pdb=" N VAL B2279 " --> pdb=" O LEU B2240 " (cutoff:3.500A) removed outlier: 6.526A pdb=" N LEU B2242 " --> pdb=" O VAL B2279 " (cutoff:3.500A) removed outlier: 5.629A pdb=" N PHE B2281 " --> pdb=" O LEU B2242 " (cutoff:3.500A) removed outlier: 6.157A pdb=" N VAL B2244 " --> pdb=" O PHE B2281 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB2 Processing sheet with id=AB3, first strand: chain 'B' and resid 2505 through 2506 Processing sheet with id=AB4, first strand: chain 'B' and resid 2603 through 2604 Processing sheet with id=AB5, first strand: chain 'B' and resid 2751 through 2755 Processing sheet with id=AB6, first strand: chain 'D' and resid 2 through 10 removed outlier: 3.805A pdb=" N SER D 843 " --> pdb=" O ALA D 870 " (cutoff:3.500A) removed outlier: 6.508A pdb=" N GLU D 872 " --> pdb=" O ILE D 841 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N ILE D 841 " --> pdb=" O GLU D 872 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'D' and resid 48 through 53 Processing sheet with id=AB8, first strand: chain 'D' and resid 48 through 53 removed outlier: 3.717A pdb=" N ARG D 69 " --> pdb=" O GLN D 361 " (cutoff:3.500A) removed outlier: 4.179A pdb=" N GLN D 361 " --> pdb=" O ARG D 69 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'D' and resid 371 through 376 removed outlier: 6.573A pdb=" N VAL D 384 " --> pdb=" O ILE D 372 " (cutoff:3.500A) removed outlier: 4.374A pdb=" N ILE D 374 " --> pdb=" O LEU D 382 " (cutoff:3.500A) removed outlier: 6.606A pdb=" N LEU D 382 " --> pdb=" O ILE D 374 " (cutoff:3.500A) removed outlier: 5.178A pdb=" N ALA D 376 " --> pdb=" O GLU D 380 " (cutoff:3.500A) removed outlier: 7.162A pdb=" N GLU D 380 " --> pdb=" O ALA D 376 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'D' and resid 424 through 429 Processing sheet with id=AC2, first strand: chain 'D' and resid 475 through 478 removed outlier: 5.505A pdb=" N GLY D 495 " --> pdb=" O THR D 734 " (cutoff:3.500A) removed outlier: 6.578A pdb=" N THR D 734 " --> pdb=" O GLY D 495 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'D' and resid 649 through 652 removed outlier: 6.806A pdb=" N PHE D 549 " --> pdb=" O PHE D 658 " (cutoff:3.500A) removed outlier: 5.702A pdb=" N PHE D 658 " --> pdb=" O PHE D 549 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'D' and resid 745 through 751 removed outlier: 6.584A pdb=" N VAL D 759 " --> pdb=" O LEU D 747 " (cutoff:3.500A) removed outlier: 4.312A pdb=" N VAL D 749 " --> pdb=" O HIS D 757 " (cutoff:3.500A) removed outlier: 6.937A pdb=" N HIS D 757 " --> pdb=" O VAL D 749 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'D' and resid 800 through 802 removed outlier: 4.437A pdb=" N LEU D 812 " --> pdb=" O TYR D 820 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'D' and resid 1194 through 1196 Processing sheet with id=AC7, first strand: chain 'E' and resid 2238 through 2244 removed outlier: 6.918A pdb=" N ARG E2238 " --> pdb=" O HIS E2275 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N VAL E2277 " --> pdb=" O ARG E2238 " (cutoff:3.500A) removed outlier: 6.736A pdb=" N LEU E2240 " --> pdb=" O VAL E2277 " (cutoff:3.500A) removed outlier: 5.639A pdb=" N VAL E2279 " --> pdb=" O LEU E2240 " (cutoff:3.500A) removed outlier: 6.526A pdb=" N LEU E2242 " --> pdb=" O VAL E2279 " (cutoff:3.500A) removed outlier: 5.628A pdb=" N PHE E2281 " --> pdb=" O LEU E2242 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N VAL E2244 " --> pdb=" O PHE E2281 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC7 Processing sheet with id=AC8, first strand: chain 'E' and resid 2505 through 2506 Processing sheet with id=AC9, first strand: chain 'E' and resid 2603 through 2604 Processing sheet with id=AD1, first strand: chain 'E' and resid 2751 through 2755 1126 hydrogen bonds defined for protein. 3186 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 12.08 Time building geometry restraints manager: 6.05 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.35: 8398 1.35 - 1.47: 5923 1.47 - 1.60: 11277 1.60 - 1.72: 0 1.72 - 1.85: 260 Bond restraints: 25858 Sorted by residual: bond pdb=" C GLN D 75 " pdb=" N PRO D 76 " ideal model delta sigma weight residual 1.334 1.382 -0.049 2.34e-02 1.83e+03 4.31e+00 bond pdb=" C GLN A 75 " pdb=" N PRO A 76 " ideal model delta sigma weight residual 1.334 1.382 -0.049 2.34e-02 1.83e+03 4.30e+00 bond pdb=" C PRO D 38 " pdb=" N PRO D 39 " ideal model delta sigma weight residual 1.337 1.355 -0.019 1.06e-02 8.90e+03 3.09e+00 bond pdb=" C PRO A 38 " pdb=" N PRO A 39 " ideal model delta sigma weight residual 1.337 1.355 -0.019 1.06e-02 8.90e+03 3.09e+00 bond pdb=" C ILE E1836 " pdb=" N PRO E1837 " ideal model delta sigma weight residual 1.336 1.356 -0.020 1.23e-02 6.61e+03 2.70e+00 ... (remaining 25853 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.94: 34060 1.94 - 3.88: 870 3.88 - 5.82: 154 5.82 - 7.76: 39 7.76 - 9.70: 21 Bond angle restraints: 35144 Sorted by residual: angle pdb=" CA GLU D1480 " pdb=" CB GLU D1480 " pdb=" CG GLU D1480 " ideal model delta sigma weight residual 114.10 123.80 -9.70 2.00e+00 2.50e-01 2.35e+01 angle pdb=" CA GLU A1480 " pdb=" CB GLU A1480 " pdb=" CG GLU A1480 " ideal model delta sigma weight residual 114.10 123.80 -9.70 2.00e+00 2.50e-01 2.35e+01 angle pdb=" N GLU D 27 " pdb=" CA GLU D 27 " pdb=" CB GLU D 27 " ideal model delta sigma weight residual 110.39 117.86 -7.47 1.66e+00 3.63e-01 2.03e+01 angle pdb=" N GLU A 27 " pdb=" CA GLU A 27 " pdb=" CB GLU A 27 " ideal model delta sigma weight residual 110.39 117.86 -7.47 1.66e+00 3.63e-01 2.03e+01 angle pdb=" C PRO E2619 " pdb=" N ASN E2620 " pdb=" CA ASN E2620 " ideal model delta sigma weight residual 121.54 130.04 -8.50 1.91e+00 2.74e-01 1.98e+01 ... (remaining 35139 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.97: 14258 17.97 - 35.95: 1198 35.95 - 53.92: 150 53.92 - 71.90: 48 71.90 - 89.87: 24 Dihedral angle restraints: 15678 sinusoidal: 6050 harmonic: 9628 Sorted by residual: dihedral pdb=" CA GLN E2747 " pdb=" C GLN E2747 " pdb=" N PRO E2748 " pdb=" CA PRO E2748 " ideal model delta harmonic sigma weight residual 180.00 154.49 25.51 0 5.00e+00 4.00e-02 2.60e+01 dihedral pdb=" CA GLN B2747 " pdb=" C GLN B2747 " pdb=" N PRO B2748 " pdb=" CA PRO B2748 " ideal model delta harmonic sigma weight residual 180.00 154.54 25.46 0 5.00e+00 4.00e-02 2.59e+01 dihedral pdb=" CA GLN D 75 " pdb=" C GLN D 75 " pdb=" N PRO D 76 " pdb=" CA PRO D 76 " ideal model delta harmonic sigma weight residual 180.00 -157.03 -22.97 0 5.00e+00 4.00e-02 2.11e+01 ... (remaining 15675 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.088: 3702 0.088 - 0.177: 300 0.177 - 0.265: 10 0.265 - 0.354: 4 0.354 - 0.442: 2 Chirality restraints: 4018 Sorted by residual: chirality pdb=" CB ILE B2752 " pdb=" CA ILE B2752 " pdb=" CG1 ILE B2752 " pdb=" CG2 ILE B2752 " both_signs ideal model delta sigma weight residual False 2.64 2.20 0.44 2.00e-01 2.50e+01 4.89e+00 chirality pdb=" CB ILE E2752 " pdb=" CA ILE E2752 " pdb=" CG1 ILE E2752 " pdb=" CG2 ILE E2752 " both_signs ideal model delta sigma weight residual False 2.64 2.20 0.44 2.00e-01 2.50e+01 4.87e+00 chirality pdb=" CB VAL D 436 " pdb=" CA VAL D 436 " pdb=" CG1 VAL D 436 " pdb=" CG2 VAL D 436 " both_signs ideal model delta sigma weight residual False -2.63 -2.28 -0.35 2.00e-01 2.50e+01 3.01e+00 ... (remaining 4015 not shown) Planarity restraints: 4550 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C THR B2627 " -0.053 5.00e-02 4.00e+02 8.08e-02 1.04e+01 pdb=" N PRO B2628 " 0.140 5.00e-02 4.00e+02 pdb=" CA PRO B2628 " -0.042 5.00e-02 4.00e+02 pdb=" CD PRO B2628 " -0.045 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C THR E2627 " 0.053 5.00e-02 4.00e+02 8.03e-02 1.03e+01 pdb=" N PRO E2628 " -0.139 5.00e-02 4.00e+02 pdb=" CA PRO E2628 " 0.041 5.00e-02 4.00e+02 pdb=" CD PRO E2628 " 0.044 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ILE E2618 " 0.048 5.00e-02 4.00e+02 7.35e-02 8.65e+00 pdb=" N PRO E2619 " -0.127 5.00e-02 4.00e+02 pdb=" CA PRO E2619 " 0.039 5.00e-02 4.00e+02 pdb=" CD PRO E2619 " 0.040 5.00e-02 4.00e+02 ... (remaining 4547 not shown) Histogram of nonbonded interaction distances: 2.33 - 2.85: 8180 2.85 - 3.36: 21336 3.36 - 3.87: 40522 3.87 - 4.39: 44024 4.39 - 4.90: 78752 Nonbonded interactions: 192814 Sorted by model distance: nonbonded pdb=" OD1 ASN E2531 " pdb=" NH2 ARG E2534 " model vdw 2.333 3.120 nonbonded pdb=" OD1 ASN B2531 " pdb=" NH2 ARG B2534 " model vdw 2.334 3.120 nonbonded pdb=" O ASP A1352 " pdb=" OG SER A1358 " model vdw 2.338 3.040 nonbonded pdb=" O ASP D1352 " pdb=" OG SER D1358 " model vdw 2.338 3.040 nonbonded pdb=" O SER D1180 " pdb=" OG1 THR D1184 " model vdw 2.347 3.040 ... (remaining 192809 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: 0.12 Found NCS groups: ncs_group { reference = chain 'B' selection = chain 'E' } ncs_group { reference = chain 'G' selection = chain 'F' } ncs_group { reference = chain 'A' selection = chain 'D' } 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: 177.320 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: 21.620 Check model and map are aligned: 0.180 Set scattering table: 0.210 Process input model: 75.000 Find NCS groups from input model: 0.480 Set up NCS constraints: 0.080 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:11.980 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 286.900 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7264 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 : 0.004 0.060 25882 Z= 0.177 Angle : 0.766 9.705 35172 Z= 0.405 Chirality : 0.049 0.442 4018 Planarity : 0.007 0.081 4550 Dihedral : 13.594 89.873 9402 Min Nonbonded Distance : 2.333 Molprobity Statistics. All-atom Clashscore : 2.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.53 % Favored : 94.47 % Rotamer: Outliers : 0.00 % Allowed : 0.22 % Favored : 99.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.06 % 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: -1.51 (0.13), residues: 3234 helix: -0.92 (0.12), residues: 1348 sheet: 0.91 (0.27), residues: 322 loop : -1.43 (0.14), residues: 1564 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP B2733 HIS 0.022 0.001 HIS D1216 PHE 0.017 0.001 PHE E2263 TYR 0.026 0.002 TYR A 391 ARG 0.005 0.000 ARG B2534 Details of bonding type rmsd hydrogen bonds : bond 0.14871 ( 1110) hydrogen bonds : angle 5.91672 ( 3186) metal coordination : bond 0.02266 ( 24) metal coordination : angle 2.87416 ( 28) covalent geometry : bond 0.00349 (25858) covalent geometry : angle 0.76195 (35144) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6468 Ramachandran restraints generated. 3234 Oldfield, 0 Emsley, 3234 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6468 Ramachandran restraints generated. 3234 Oldfield, 0 Emsley, 3234 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 459 residues out of total 2894 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 459 time to evaluate : 3.456 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 56 ASN cc_start: 0.5898 (m-40) cc_final: 0.5572 (p0) REVERT: A 447 VAL cc_start: 0.7210 (m) cc_final: 0.6836 (p) REVERT: A 483 THR cc_start: 0.7176 (t) cc_final: 0.6712 (t) REVERT: A 1178 THR cc_start: 0.6676 (m) cc_final: 0.6139 (p) REVERT: A 1442 GLU cc_start: 0.7533 (tt0) cc_final: 0.7325 (mt-10) REVERT: B 2019 ASN cc_start: 0.6080 (p0) cc_final: 0.5589 (p0) REVERT: B 2072 GLN cc_start: 0.6826 (mt0) cc_final: 0.6545 (mt0) REVERT: B 2232 LEU cc_start: 0.6920 (tt) cc_final: 0.6317 (mt) REVERT: B 2517 ARG cc_start: 0.5902 (ttm170) cc_final: 0.5542 (ttp-170) REVERT: B 2636 ARG cc_start: 0.7064 (ptm160) cc_final: 0.6609 (ttp-170) REVERT: B 2689 MET cc_start: 0.5730 (mtm) cc_final: 0.5433 (mtm) REVERT: D 16 ASP cc_start: 0.6843 (m-30) cc_final: 0.6180 (m-30) REVERT: D 1178 THR cc_start: 0.6271 (m) cc_final: 0.5704 (p) REVERT: D 1488 MET cc_start: 0.8346 (mtp) cc_final: 0.8123 (mtp) REVERT: E 2019 ASN cc_start: 0.5949 (p0) cc_final: 0.5435 (p0) REVERT: E 2029 MET cc_start: 0.9077 (mtm) cc_final: 0.8830 (mtm) REVERT: E 2072 GLN cc_start: 0.6622 (mt0) cc_final: 0.6306 (mt0) REVERT: E 2178 MET cc_start: 0.6711 (ptm) cc_final: 0.6482 (ptp) REVERT: E 2202 GLU cc_start: 0.7588 (pm20) cc_final: 0.7344 (mp0) REVERT: E 2232 LEU cc_start: 0.6796 (tt) cc_final: 0.6355 (mt) REVERT: E 2517 ARG cc_start: 0.5742 (ttm170) cc_final: 0.5269 (ttp-170) REVERT: E 2636 ARG cc_start: 0.6870 (ptm160) cc_final: 0.6511 (ttp-170) REVERT: E 2689 MET cc_start: 0.5900 (mtm) cc_final: 0.5593 (mtm) REVERT: F 1720 ASN cc_start: 0.6410 (t0) cc_final: 0.6070 (m110) REVERT: G 1720 ASN cc_start: 0.6142 (t0) cc_final: 0.5869 (m110) outliers start: 0 outliers final: 0 residues processed: 459 average time/residue: 1.6955 time to fit residues: 882.7494 Evaluate side-chains 280 residues out of total 2894 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 280 time to evaluate : 2.659 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 328 random chunks: chunk 276 optimal weight: 3.9990 chunk 248 optimal weight: 0.7980 chunk 137 optimal weight: 0.9980 chunk 84 optimal weight: 3.9990 chunk 167 optimal weight: 8.9990 chunk 132 optimal weight: 0.0670 chunk 257 optimal weight: 2.9990 chunk 99 optimal weight: 3.9990 chunk 156 optimal weight: 0.0770 chunk 191 optimal weight: 8.9990 chunk 297 optimal weight: 0.4980 overall best weight: 0.4876 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 878 GLN A 890 GLN A1385 HIS A1455 GLN B2110 ASN B2113 ASN ** B2258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2543 ASN B2564 ASN B2652 HIS B2680 ASN D 57 HIS D 849 HIS D 878 GLN D1385 HIS D1455 GLN E2110 ASN ** E2258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2564 ASN E2652 HIS E2680 ASN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4381 r_free = 0.4381 target = 0.198104 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3847 r_free = 0.3847 target = 0.145719 restraints weight = 31982.906| |-----------------------------------------------------------------------------| r_work (start): 0.3779 rms_B_bonded: 2.27 r_work: 0.3300 rms_B_bonded: 2.91 restraints_weight: 0.5000 r_work (final): 0.3300 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8138 moved from start: 0.1522 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.075 25882 Z= 0.105 Angle : 0.542 10.028 35172 Z= 0.273 Chirality : 0.040 0.202 4018 Planarity : 0.005 0.062 4550 Dihedral : 4.068 23.307 3524 Min Nonbonded Distance : 2.555 Molprobity Statistics. All-atom Clashscore : 3.76 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.07 % Favored : 94.93 % Rotamer: Outliers : 1.33 % Allowed : 9.06 % Favored : 89.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.06 % 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: -0.18 (0.14), residues: 3234 helix: 0.69 (0.14), residues: 1362 sheet: 1.01 (0.28), residues: 322 loop : -1.10 (0.15), residues: 1550 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.001 TRP A 494 HIS 0.012 0.001 HIS E2652 PHE 0.018 0.001 PHE E2263 TYR 0.012 0.001 TYR A 482 ARG 0.008 0.000 ARG D 797 Details of bonding type rmsd hydrogen bonds : bond 0.04087 ( 1110) hydrogen bonds : angle 4.19676 ( 3186) metal coordination : bond 0.01075 ( 24) metal coordination : angle 5.13145 ( 28) covalent geometry : bond 0.00230 (25858) covalent geometry : angle 0.52233 (35144) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6468 Ramachandran restraints generated. 3234 Oldfield, 0 Emsley, 3234 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6468 Ramachandran restraints generated. 3234 Oldfield, 0 Emsley, 3234 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 333 residues out of total 2894 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 297 time to evaluate : 2.547 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 27 GLU cc_start: 0.6781 (OUTLIER) cc_final: 0.6555 (tm-30) REVERT: A 40 LEU cc_start: 0.6564 (mt) cc_final: 0.6314 (mt) REVERT: A 56 ASN cc_start: 0.6278 (m-40) cc_final: 0.5612 (p0) REVERT: A 447 VAL cc_start: 0.6899 (m) cc_final: 0.6516 (p) REVERT: A 490 SER cc_start: 0.6111 (p) cc_final: 0.5859 (p) REVERT: A 783 ASN cc_start: 0.7250 (m-40) cc_final: 0.6799 (m110) REVERT: A 1195 GLU cc_start: 0.7683 (OUTLIER) cc_final: 0.7464 (pt0) REVERT: A 1455 GLN cc_start: 0.7458 (tt0) cc_final: 0.7021 (tt0) REVERT: B 2019 ASN cc_start: 0.6001 (p0) cc_final: 0.5533 (p0) REVERT: B 2072 GLN cc_start: 0.6661 (mt0) cc_final: 0.6389 (mt0) REVERT: B 2232 LEU cc_start: 0.6624 (tt) cc_final: 0.6046 (mt) REVERT: B 2517 ARG cc_start: 0.5485 (ttm170) cc_final: 0.4974 (ttp-170) REVERT: B 2636 ARG cc_start: 0.6745 (ptm160) cc_final: 0.6407 (ttp-170) REVERT: B 2689 MET cc_start: 0.5839 (mtm) cc_final: 0.5509 (mtm) REVERT: D 16 ASP cc_start: 0.7049 (m-30) cc_final: 0.6651 (m-30) REVERT: D 27 GLU cc_start: 0.6703 (OUTLIER) cc_final: 0.6442 (tm-30) REVERT: D 490 SER cc_start: 0.6676 (p) cc_final: 0.6404 (p) REVERT: D 501 GLN cc_start: 0.5997 (mm110) cc_final: 0.5780 (mt0) REVERT: D 877 MET cc_start: 0.7757 (OUTLIER) cc_final: 0.7016 (mmt) REVERT: D 890 GLN cc_start: 0.7660 (mt0) cc_final: 0.7174 (tm130) REVERT: D 1342 MET cc_start: 0.8827 (tpt) cc_final: 0.8430 (tpt) REVERT: D 1455 GLN cc_start: 0.7413 (tt0) cc_final: 0.7026 (tt0) REVERT: E 2019 ASN cc_start: 0.6085 (p0) cc_final: 0.5628 (p0) REVERT: E 2072 GLN cc_start: 0.6636 (mt0) cc_final: 0.6258 (mt0) REVERT: E 2178 MET cc_start: 0.7216 (ptm) cc_final: 0.6903 (ptp) REVERT: E 2202 GLU cc_start: 0.8066 (pm20) cc_final: 0.7788 (mp0) REVERT: E 2228 GLU cc_start: 0.6876 (tm-30) cc_final: 0.6571 (tm-30) REVERT: E 2232 LEU cc_start: 0.6564 (tt) cc_final: 0.6074 (mt) REVERT: E 2517 ARG cc_start: 0.5472 (ttm170) cc_final: 0.4992 (ttp-170) REVERT: E 2636 ARG cc_start: 0.6548 (ptm160) cc_final: 0.6214 (ttp-170) REVERT: E 2689 MET cc_start: 0.5766 (mtm) cc_final: 0.5447 (mtm) REVERT: F 1720 ASN cc_start: 0.6546 (t0) cc_final: 0.6016 (m110) REVERT: G 1720 ASN cc_start: 0.6465 (t0) cc_final: 0.5810 (m110) outliers start: 36 outliers final: 12 residues processed: 314 average time/residue: 1.6004 time to fit residues: 579.0186 Evaluate side-chains 278 residues out of total 2894 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 262 time to evaluate : 2.708 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 GLU Chi-restraints excluded: chain A residue 68 CYS Chi-restraints excluded: chain A residue 562 MET Chi-restraints excluded: chain A residue 848 VAL Chi-restraints excluded: chain A residue 877 MET Chi-restraints excluded: chain A residue 1195 GLU Chi-restraints excluded: chain A residue 1206 CYS Chi-restraints excluded: chain A residue 1512 GLU Chi-restraints excluded: chain B residue 2583 ILE Chi-restraints excluded: chain D residue 27 GLU Chi-restraints excluded: chain D residue 68 CYS Chi-restraints excluded: chain D residue 848 VAL Chi-restraints excluded: chain D residue 877 MET Chi-restraints excluded: chain D residue 1206 CYS Chi-restraints excluded: chain E residue 2583 ILE Chi-restraints excluded: chain G residue 1712 ARG Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 328 random chunks: chunk 186 optimal weight: 8.9990 chunk 77 optimal weight: 3.9990 chunk 159 optimal weight: 0.9980 chunk 217 optimal weight: 0.8980 chunk 189 optimal weight: 5.9990 chunk 27 optimal weight: 0.3980 chunk 304 optimal weight: 8.9990 chunk 144 optimal weight: 3.9990 chunk 219 optimal weight: 3.9990 chunk 19 optimal weight: 9.9990 chunk 152 optimal weight: 0.7980 overall best weight: 1.4182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 783 ASN A1290 HIS B2058 GLN ** B2258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2275 HIS B2301 GLN D 849 HIS D1290 HIS E2116 ASN ** E2258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2652 HIS Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4334 r_free = 0.4334 target = 0.194165 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3776 r_free = 0.3776 target = 0.141072 restraints weight = 31082.472| |-----------------------------------------------------------------------------| r_work (start): 0.3716 rms_B_bonded: 2.33 r_work: 0.3394 rms_B_bonded: 3.16 restraints_weight: 0.5000 r_work: 0.3321 rms_B_bonded: 3.93 restraints_weight: 0.2500 r_work (final): 0.3321 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8110 moved from start: 0.2229 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.058 25882 Z= 0.146 Angle : 0.593 10.571 35172 Z= 0.297 Chirality : 0.042 0.187 4018 Planarity : 0.005 0.059 4550 Dihedral : 4.087 23.495 3524 Min Nonbonded Distance : 2.240 Molprobity Statistics. All-atom Clashscore : 4.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.50 % Favored : 94.50 % Rotamer: Outliers : 2.07 % Allowed : 10.69 % Favored : 87.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.06 % 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: 0.16 (0.14), residues: 3234 helix: 1.12 (0.14), residues: 1378 sheet: 1.03 (0.28), residues: 318 loop : -1.05 (0.15), residues: 1538 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP A 494 HIS 0.011 0.001 HIS E2652 PHE 0.018 0.002 PHE B1917 TYR 0.017 0.002 TYR E1949 ARG 0.018 0.001 ARG D 767 Details of bonding type rmsd hydrogen bonds : bond 0.05651 ( 1110) hydrogen bonds : angle 4.01772 ( 3186) metal coordination : bond 0.01137 ( 24) metal coordination : angle 5.98336 ( 28) covalent geometry : bond 0.00339 (25858) covalent geometry : angle 0.56820 (35144) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6468 Ramachandran restraints generated. 3234 Oldfield, 0 Emsley, 3234 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6468 Ramachandran restraints generated. 3234 Oldfield, 0 Emsley, 3234 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 328 residues out of total 2894 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 56 poor density : 272 time to evaluate : 2.639 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1455 GLN cc_start: 0.7808 (tt0) cc_final: 0.7447 (tt0) REVERT: B 2019 ASN cc_start: 0.6210 (p0) cc_final: 0.5671 (p0) REVERT: B 2072 GLN cc_start: 0.6810 (mt0) cc_final: 0.6398 (mt0) REVERT: B 2232 LEU cc_start: 0.6904 (tt) cc_final: 0.6394 (mt) REVERT: B 2517 ARG cc_start: 0.5916 (ttm170) cc_final: 0.5528 (ttp-170) REVERT: B 2562 LYS cc_start: 0.7975 (OUTLIER) cc_final: 0.7534 (ttpt) REVERT: B 2636 ARG cc_start: 0.7270 (ptm160) cc_final: 0.6992 (ttp-170) REVERT: B 2689 MET cc_start: 0.6211 (mtm) cc_final: 0.5853 (mmm) REVERT: B 2739 LEU cc_start: 0.7775 (mp) cc_final: 0.7353 (mt) REVERT: D 23 ARG cc_start: 0.7714 (ttm-80) cc_final: 0.7449 (ttm110) REVERT: D 362 TRP cc_start: 0.5207 (m100) cc_final: 0.5001 (t-100) REVERT: D 877 MET cc_start: 0.8030 (OUTLIER) cc_final: 0.7360 (mmt) REVERT: D 1224 LYS cc_start: 0.6246 (OUTLIER) cc_final: 0.5936 (ptmm) REVERT: D 1455 GLN cc_start: 0.7787 (tt0) cc_final: 0.7468 (tt0) REVERT: E 2019 ASN cc_start: 0.6212 (p0) cc_final: 0.5666 (p0) REVERT: E 2072 GLN cc_start: 0.6711 (mt0) cc_final: 0.6300 (mt0) REVERT: E 2178 MET cc_start: 0.7127 (ptm) cc_final: 0.6808 (ptp) REVERT: E 2227 ARG cc_start: 0.7106 (mtt-85) cc_final: 0.6854 (mtm-85) REVERT: E 2232 LEU cc_start: 0.6822 (tt) cc_final: 0.6426 (mt) REVERT: E 2517 ARG cc_start: 0.5859 (ttm170) cc_final: 0.5448 (ttp-170) REVERT: E 2636 ARG cc_start: 0.7253 (ptm160) cc_final: 0.7022 (ttp-170) REVERT: E 2689 MET cc_start: 0.6234 (mtm) cc_final: 0.5848 (mmm) REVERT: E 2733 TRP cc_start: 0.6215 (m100) cc_final: 0.5921 (t-100) REVERT: F 1712 ARG cc_start: 0.8253 (OUTLIER) cc_final: 0.7578 (ttm170) REVERT: F 1720 ASN cc_start: 0.7224 (t0) cc_final: 0.6716 (m110) REVERT: G 1712 ARG cc_start: 0.8291 (OUTLIER) cc_final: 0.7602 (ttm170) REVERT: G 1720 ASN cc_start: 0.7200 (t0) cc_final: 0.6644 (m110) outliers start: 56 outliers final: 21 residues processed: 298 average time/residue: 1.4210 time to fit residues: 490.5560 Evaluate side-chains 277 residues out of total 2894 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 251 time to evaluate : 2.964 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 68 CYS Chi-restraints excluded: chain A residue 562 MET Chi-restraints excluded: chain A residue 740 ILE Chi-restraints excluded: chain A residue 743 LYS Chi-restraints excluded: chain A residue 848 VAL Chi-restraints excluded: chain A residue 877 MET Chi-restraints excluded: chain A residue 933 THR Chi-restraints excluded: chain A residue 1178 THR Chi-restraints excluded: chain A residue 1206 CYS Chi-restraints excluded: chain B residue 2173 CYS Chi-restraints excluded: chain B residue 2562 LYS Chi-restraints excluded: chain D residue 68 CYS Chi-restraints excluded: chain D residue 483 THR Chi-restraints excluded: chain D residue 743 LYS Chi-restraints excluded: chain D residue 848 VAL Chi-restraints excluded: chain D residue 877 MET Chi-restraints excluded: chain D residue 933 THR Chi-restraints excluded: chain D residue 1178 THR Chi-restraints excluded: chain D residue 1193 ILE Chi-restraints excluded: chain D residue 1206 CYS Chi-restraints excluded: chain D residue 1224 LYS Chi-restraints excluded: chain D residue 1413 TYR Chi-restraints excluded: chain E residue 1811 SER Chi-restraints excluded: chain E residue 2173 CYS Chi-restraints excluded: chain F residue 1712 ARG Chi-restraints excluded: chain G residue 1712 ARG Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 328 random chunks: chunk 233 optimal weight: 7.9990 chunk 188 optimal weight: 10.0000 chunk 17 optimal weight: 5.9990 chunk 101 optimal weight: 2.9990 chunk 126 optimal weight: 1.9990 chunk 34 optimal weight: 0.8980 chunk 303 optimal weight: 8.9990 chunk 162 optimal weight: 3.9990 chunk 26 optimal weight: 5.9990 chunk 53 optimal weight: 0.3980 chunk 215 optimal weight: 3.9990 overall best weight: 2.0586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 57 HIS A 783 ASN A 849 HIS B1962 ASN B2116 ASN ** B2258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2680 ASN B2761 HIS D 501 GLN ** D 783 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 849 HIS E1962 ASN E2116 ASN ** E2258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2652 HIS Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4309 r_free = 0.4309 target = 0.191913 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3763 r_free = 0.3763 target = 0.140293 restraints weight = 31194.310| |-----------------------------------------------------------------------------| r_work (start): 0.3703 rms_B_bonded: 2.48 r_work: 0.3365 rms_B_bonded: 3.07 restraints_weight: 0.5000 r_work: 0.3313 rms_B_bonded: 3.66 restraints_weight: 0.2500 r_work (final): 0.3313 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8114 moved from start: 0.2910 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.054 25882 Z= 0.179 Angle : 0.652 12.116 35172 Z= 0.327 Chirality : 0.044 0.217 4018 Planarity : 0.005 0.057 4550 Dihedral : 4.346 23.686 3524 Min Nonbonded Distance : 2.262 Molprobity Statistics. All-atom Clashscore : 4.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.03 % Favored : 93.97 % Rotamer: Outliers : 2.81 % Allowed : 11.72 % Favored : 85.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.06 % 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: 0.10 (0.15), residues: 3234 helix: 1.13 (0.14), residues: 1386 sheet: 0.88 (0.27), residues: 338 loop : -1.16 (0.15), residues: 1510 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP B2733 HIS 0.013 0.002 HIS E2652 PHE 0.020 0.002 PHE E1917 TYR 0.021 0.002 TYR E2638 ARG 0.006 0.001 ARG B2227 Details of bonding type rmsd hydrogen bonds : bond 0.06416 ( 1110) hydrogen bonds : angle 4.06439 ( 3186) metal coordination : bond 0.01261 ( 24) metal coordination : angle 6.48900 ( 28) covalent geometry : bond 0.00423 (25858) covalent geometry : angle 0.62624 (35144) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6468 Ramachandran restraints generated. 3234 Oldfield, 0 Emsley, 3234 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6468 Ramachandran restraints generated. 3234 Oldfield, 0 Emsley, 3234 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 349 residues out of total 2894 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 76 poor density : 273 time to evaluate : 2.939 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 40 LEU cc_start: 0.6691 (mt) cc_final: 0.6333 (mm) REVERT: A 1455 GLN cc_start: 0.7828 (tt0) cc_final: 0.7475 (tt0) REVERT: B 2019 ASN cc_start: 0.6155 (p0) cc_final: 0.5656 (p0) REVERT: B 2072 GLN cc_start: 0.6977 (mt0) cc_final: 0.6572 (mt0) REVERT: B 2184 MET cc_start: 0.8919 (OUTLIER) cc_final: 0.8651 (ptm) REVERT: B 2232 LEU cc_start: 0.6877 (tt) cc_final: 0.6320 (mt) REVERT: B 2517 ARG cc_start: 0.5946 (ttm170) cc_final: 0.5571 (ttp-170) REVERT: B 2562 LYS cc_start: 0.8020 (OUTLIER) cc_final: 0.7541 (ttpt) REVERT: B 2636 ARG cc_start: 0.7352 (ptm160) cc_final: 0.7085 (tmm-80) REVERT: B 2662 LEU cc_start: 0.7321 (mm) cc_final: 0.7031 (mt) REVERT: B 2689 MET cc_start: 0.6257 (mtm) cc_final: 0.5885 (mmm) REVERT: D 6 PHE cc_start: 0.7242 (m-80) cc_final: 0.6826 (m-80) REVERT: D 40 LEU cc_start: 0.6710 (mt) cc_final: 0.6394 (mm) REVERT: E 2019 ASN cc_start: 0.6153 (p0) cc_final: 0.5604 (p0) REVERT: E 2072 GLN cc_start: 0.6963 (mt0) cc_final: 0.6528 (mt0) REVERT: E 2178 MET cc_start: 0.7173 (ptm) cc_final: 0.6828 (ptp) REVERT: E 2232 LEU cc_start: 0.6967 (tt) cc_final: 0.6421 (mt) REVERT: E 2517 ARG cc_start: 0.5958 (ttm170) cc_final: 0.5561 (ttp-170) REVERT: E 2562 LYS cc_start: 0.7986 (OUTLIER) cc_final: 0.7553 (ttpt) REVERT: E 2583 ILE cc_start: 0.7145 (OUTLIER) cc_final: 0.6938 (tt) REVERT: E 2636 ARG cc_start: 0.7437 (ptm160) cc_final: 0.7118 (ttp80) REVERT: E 2689 MET cc_start: 0.6376 (mtm) cc_final: 0.5987 (mmm) REVERT: E 2733 TRP cc_start: 0.6390 (m100) cc_final: 0.6187 (t-100) REVERT: F 1712 ARG cc_start: 0.8164 (OUTLIER) cc_final: 0.7462 (ttm170) REVERT: F 1720 ASN cc_start: 0.7105 (t0) cc_final: 0.6615 (m110) REVERT: G 1712 ARG cc_start: 0.8206 (OUTLIER) cc_final: 0.7535 (ttm170) REVERT: G 1720 ASN cc_start: 0.7091 (t0) cc_final: 0.6609 (m110) outliers start: 76 outliers final: 35 residues processed: 322 average time/residue: 1.2933 time to fit residues: 485.1338 Evaluate side-chains 293 residues out of total 2894 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 41 poor density : 252 time to evaluate : 2.963 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 68 CYS Chi-restraints excluded: chain A residue 740 ILE Chi-restraints excluded: chain A residue 743 LYS Chi-restraints excluded: chain A residue 783 ASN Chi-restraints excluded: chain A residue 848 VAL Chi-restraints excluded: chain A residue 866 VAL Chi-restraints excluded: chain A residue 877 MET Chi-restraints excluded: chain A residue 895 LEU Chi-restraints excluded: chain A residue 933 THR Chi-restraints excluded: chain A residue 1206 CYS Chi-restraints excluded: chain A residue 1320 GLU Chi-restraints excluded: chain A residue 1413 TYR Chi-restraints excluded: chain A residue 1414 THR Chi-restraints excluded: chain B residue 1935 VAL Chi-restraints excluded: chain B residue 2184 MET Chi-restraints excluded: chain B residue 2548 ILE Chi-restraints excluded: chain B residue 2562 LYS Chi-restraints excluded: chain B residue 2575 MET Chi-restraints excluded: chain B residue 2583 ILE Chi-restraints excluded: chain B residue 2742 SER Chi-restraints excluded: chain B residue 2767 THR Chi-restraints excluded: chain D residue 68 CYS Chi-restraints excluded: chain D residue 483 THR Chi-restraints excluded: chain D residue 562 MET Chi-restraints excluded: chain D residue 743 LYS Chi-restraints excluded: chain D residue 848 VAL Chi-restraints excluded: chain D residue 877 MET Chi-restraints excluded: chain D residue 933 THR Chi-restraints excluded: chain D residue 1206 CYS Chi-restraints excluded: chain D residue 1413 TYR Chi-restraints excluded: chain D residue 1414 THR Chi-restraints excluded: chain E residue 1811 SER Chi-restraints excluded: chain E residue 1935 VAL Chi-restraints excluded: chain E residue 2184 MET Chi-restraints excluded: chain E residue 2548 ILE Chi-restraints excluded: chain E residue 2562 LYS Chi-restraints excluded: chain E residue 2575 MET Chi-restraints excluded: chain E residue 2583 ILE Chi-restraints excluded: chain E residue 2742 SER Chi-restraints excluded: chain F residue 1712 ARG Chi-restraints excluded: chain G residue 1712 ARG Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 328 random chunks: chunk 263 optimal weight: 0.9990 chunk 39 optimal weight: 0.7980 chunk 158 optimal weight: 9.9990 chunk 238 optimal weight: 0.9990 chunk 50 optimal weight: 10.0000 chunk 202 optimal weight: 1.9990 chunk 240 optimal weight: 0.5980 chunk 89 optimal weight: 0.5980 chunk 116 optimal weight: 0.5980 chunk 259 optimal weight: 0.9980 chunk 26 optimal weight: 7.9990 overall best weight: 0.7180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B2072 GLN B2116 ASN ** B2258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2680 ASN E2072 GLN E2116 ASN E2258 GLN E2301 GLN E2652 HIS Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4328 r_free = 0.4328 target = 0.193670 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3773 r_free = 0.3773 target = 0.140894 restraints weight = 31270.969| |-----------------------------------------------------------------------------| r_work (start): 0.3708 rms_B_bonded: 2.27 r_work: 0.3253 rms_B_bonded: 2.98 restraints_weight: 0.5000 r_work: 0.3107 rms_B_bonded: 4.80 restraints_weight: 0.2500 r_work (final): 0.3107 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8327 moved from start: 0.2914 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.034 25882 Z= 0.110 Angle : 0.541 10.360 35172 Z= 0.272 Chirality : 0.040 0.173 4018 Planarity : 0.004 0.055 4550 Dihedral : 4.048 23.623 3524 Min Nonbonded Distance : 2.242 Molprobity Statistics. All-atom Clashscore : 4.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.13 % Favored : 94.87 % Rotamer: Outliers : 1.81 % Allowed : 13.24 % Favored : 84.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.06 % 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: 0.46 (0.15), residues: 3234 helix: 1.53 (0.14), residues: 1388 sheet: 0.98 (0.27), residues: 338 loop : -1.06 (0.15), residues: 1508 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP A 765 HIS 0.011 0.001 HIS E2652 PHE 0.013 0.001 PHE E1917 TYR 0.017 0.001 TYR D 482 ARG 0.008 0.000 ARG B2227 Details of bonding type rmsd hydrogen bonds : bond 0.04658 ( 1110) hydrogen bonds : angle 3.91873 ( 3186) metal coordination : bond 0.00926 ( 24) metal coordination : angle 5.50911 ( 28) covalent geometry : bond 0.00237 (25858) covalent geometry : angle 0.51876 (35144) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6468 Ramachandran restraints generated. 3234 Oldfield, 0 Emsley, 3234 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6468 Ramachandran restraints generated. 3234 Oldfield, 0 Emsley, 3234 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 301 residues out of total 2894 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 49 poor density : 252 time to evaluate : 2.726 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 40 LEU cc_start: 0.6765 (mt) cc_final: 0.6414 (mm) REVERT: A 1394 ASP cc_start: 0.6669 (p0) cc_final: 0.5762 (p0) REVERT: B 2019 ASN cc_start: 0.6247 (p0) cc_final: 0.5799 (p0) REVERT: B 2072 GLN cc_start: 0.6868 (mt0) cc_final: 0.6604 (mt0) REVERT: B 2184 MET cc_start: 0.8968 (OUTLIER) cc_final: 0.8718 (ptm) REVERT: B 2227 ARG cc_start: 0.7020 (mtt-85) cc_final: 0.6525 (mtm-85) REVERT: B 2232 LEU cc_start: 0.6566 (tt) cc_final: 0.6019 (mt) REVERT: B 2517 ARG cc_start: 0.5742 (ttm170) cc_final: 0.5236 (ttp-170) REVERT: B 2562 LYS cc_start: 0.8047 (OUTLIER) cc_final: 0.7633 (ttpt) REVERT: B 2636 ARG cc_start: 0.7208 (ptm160) cc_final: 0.6943 (tmm-80) REVERT: B 2662 LEU cc_start: 0.7101 (mm) cc_final: 0.6744 (mt) REVERT: B 2689 MET cc_start: 0.6147 (mtm) cc_final: 0.5684 (mmm) REVERT: D 6 PHE cc_start: 0.7341 (m-80) cc_final: 0.6837 (m-80) REVERT: D 40 LEU cc_start: 0.7048 (mt) cc_final: 0.6771 (mm) REVERT: D 767 ARG cc_start: 0.6870 (mpt-90) cc_final: 0.6215 (mpp80) REVERT: D 877 MET cc_start: 0.8069 (OUTLIER) cc_final: 0.7309 (mmt) REVERT: D 1394 ASP cc_start: 0.6468 (p0) cc_final: 0.5522 (p0) REVERT: E 1881 ARG cc_start: 0.5889 (mtm180) cc_final: 0.5500 (mtt90) REVERT: E 2019 ASN cc_start: 0.6143 (p0) cc_final: 0.5725 (p0) REVERT: E 2072 GLN cc_start: 0.6893 (mt0) cc_final: 0.6591 (mt0) REVERT: E 2178 MET cc_start: 0.7190 (ptm) cc_final: 0.6814 (ptp) REVERT: E 2232 LEU cc_start: 0.6674 (tt) cc_final: 0.6096 (mt) REVERT: E 2517 ARG cc_start: 0.5740 (ttm170) cc_final: 0.5229 (ttp-170) REVERT: E 2562 LYS cc_start: 0.8044 (OUTLIER) cc_final: 0.7637 (ttpt) REVERT: E 2583 ILE cc_start: 0.6960 (OUTLIER) cc_final: 0.6626 (tt) REVERT: E 2636 ARG cc_start: 0.7143 (ptm160) cc_final: 0.6666 (ttp-170) REVERT: E 2689 MET cc_start: 0.6177 (mtm) cc_final: 0.5728 (mmm) REVERT: F 1720 ASN cc_start: 0.7098 (t0) cc_final: 0.6487 (m110) REVERT: G 1720 ASN cc_start: 0.7133 (t0) cc_final: 0.6513 (m110) outliers start: 49 outliers final: 18 residues processed: 278 average time/residue: 1.4299 time to fit residues: 470.3920 Evaluate side-chains 262 residues out of total 2894 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 239 time to evaluate : 2.663 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 68 CYS Chi-restraints excluded: chain A residue 562 MET Chi-restraints excluded: chain A residue 743 LYS Chi-restraints excluded: chain A residue 877 MET Chi-restraints excluded: chain A residue 908 LEU Chi-restraints excluded: chain A residue 1206 CYS Chi-restraints excluded: chain A residue 1414 THR Chi-restraints excluded: chain B residue 2184 MET Chi-restraints excluded: chain B residue 2548 ILE Chi-restraints excluded: chain B residue 2562 LYS Chi-restraints excluded: chain B residue 2583 ILE Chi-restraints excluded: chain B residue 2742 SER Chi-restraints excluded: chain D residue 68 CYS Chi-restraints excluded: chain D residue 562 MET Chi-restraints excluded: chain D residue 877 MET Chi-restraints excluded: chain D residue 1206 CYS Chi-restraints excluded: chain D residue 1414 THR Chi-restraints excluded: chain E residue 1811 SER Chi-restraints excluded: chain E residue 2548 ILE Chi-restraints excluded: chain E residue 2562 LYS Chi-restraints excluded: chain E residue 2583 ILE Chi-restraints excluded: chain F residue 1712 ARG Chi-restraints excluded: chain G residue 1712 ARG Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 328 random chunks: chunk 295 optimal weight: 20.0000 chunk 305 optimal weight: 0.8980 chunk 43 optimal weight: 7.9990 chunk 105 optimal weight: 3.9990 chunk 246 optimal weight: 0.0000 chunk 179 optimal weight: 20.0000 chunk 325 optimal weight: 5.9990 chunk 256 optimal weight: 3.9990 chunk 154 optimal weight: 8.9990 chunk 192 optimal weight: 10.0000 chunk 268 optimal weight: 5.9990 overall best weight: 2.9790 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 463 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 783 ASN B1828 GLN B2072 GLN B2116 ASN ** B2258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2688 GLN B2697 ASN ** D 463 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 849 HIS E1828 GLN ** E1962 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E2072 GLN E2116 ASN E2652 HIS E2688 GLN E2697 ASN E2761 HIS Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4289 r_free = 0.4289 target = 0.190141 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3737 r_free = 0.3737 target = 0.138460 restraints weight = 30688.578| |-----------------------------------------------------------------------------| r_work (start): 0.3679 rms_B_bonded: 2.28 r_work: 0.3384 rms_B_bonded: 2.78 restraints_weight: 0.5000 r_work: 0.3328 rms_B_bonded: 3.42 restraints_weight: 0.2500 r_work (final): 0.3328 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8107 moved from start: 0.3457 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.064 25882 Z= 0.232 Angle : 0.716 13.311 35172 Z= 0.360 Chirality : 0.047 0.246 4018 Planarity : 0.006 0.065 4550 Dihedral : 4.561 23.906 3524 Min Nonbonded Distance : 2.223 Molprobity Statistics. All-atom Clashscore : 5.04 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.71 % Favored : 93.29 % Rotamer: Outliers : 3.00 % Allowed : 13.42 % Favored : 83.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.06 % 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: 0.05 (0.15), residues: 3234 helix: 1.17 (0.14), residues: 1388 sheet: 0.65 (0.27), residues: 338 loop : -1.22 (0.15), residues: 1508 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRP E2733 HIS 0.013 0.002 HIS D1274 PHE 0.021 0.002 PHE E1917 TYR 0.030 0.003 TYR B2638 ARG 0.009 0.001 ARG D1379 Details of bonding type rmsd hydrogen bonds : bond 0.07451 ( 1110) hydrogen bonds : angle 4.18901 ( 3186) metal coordination : bond 0.01391 ( 24) metal coordination : angle 6.92649 ( 28) covalent geometry : bond 0.00569 (25858) covalent geometry : angle 0.68905 (35144) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6468 Ramachandran restraints generated. 3234 Oldfield, 0 Emsley, 3234 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6468 Ramachandran restraints generated. 3234 Oldfield, 0 Emsley, 3234 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 330 residues out of total 2894 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 81 poor density : 249 time to evaluate : 2.823 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 40 LEU cc_start: 0.6589 (mt) cc_final: 0.6282 (mm) REVERT: A 1139 ILE cc_start: 0.8415 (OUTLIER) cc_final: 0.8203 (mt) REVERT: A 1394 ASP cc_start: 0.6950 (p0) cc_final: 0.6292 (p0) REVERT: B 2019 ASN cc_start: 0.6252 (p0) cc_final: 0.5719 (p0) REVERT: B 2184 MET cc_start: 0.8878 (OUTLIER) cc_final: 0.8608 (ptm) REVERT: B 2227 ARG cc_start: 0.7085 (mtt-85) cc_final: 0.6857 (mtm-85) REVERT: B 2517 ARG cc_start: 0.5992 (ttm170) cc_final: 0.5613 (ttp-170) REVERT: B 2562 LYS cc_start: 0.8011 (OUTLIER) cc_final: 0.7541 (ttpt) REVERT: B 2575 MET cc_start: 0.7170 (OUTLIER) cc_final: 0.6395 (ttm) REVERT: B 2636 ARG cc_start: 0.7587 (ptm160) cc_final: 0.7017 (ttp-170) REVERT: B 2662 LEU cc_start: 0.7460 (OUTLIER) cc_final: 0.7186 (mt) REVERT: B 2689 MET cc_start: 0.6428 (mtm) cc_final: 0.5986 (mmm) REVERT: B 2739 LEU cc_start: 0.7678 (mp) cc_final: 0.7295 (mt) REVERT: D 6 PHE cc_start: 0.7182 (m-80) cc_final: 0.6709 (m-80) REVERT: D 40 LEU cc_start: 0.6871 (mt) cc_final: 0.6583 (mm) REVERT: D 767 ARG cc_start: 0.6885 (mpt-90) cc_final: 0.6287 (mpp80) REVERT: D 907 MET cc_start: 0.5429 (OUTLIER) cc_final: 0.5224 (ptp) REVERT: E 1881 ARG cc_start: 0.6122 (mtm180) cc_final: 0.5780 (mtt90) REVERT: E 2019 ASN cc_start: 0.6198 (p0) cc_final: 0.5660 (p0) REVERT: E 2178 MET cc_start: 0.7107 (ptm) cc_final: 0.6737 (ptp) REVERT: E 2184 MET cc_start: 0.8899 (OUTLIER) cc_final: 0.8645 (ptm) REVERT: E 2232 LEU cc_start: 0.6936 (tt) cc_final: 0.6363 (mt) REVERT: E 2517 ARG cc_start: 0.5977 (ttm170) cc_final: 0.5540 (ttp-170) REVERT: E 2562 LYS cc_start: 0.7980 (OUTLIER) cc_final: 0.7506 (ttpt) REVERT: E 2583 ILE cc_start: 0.7402 (mt) cc_final: 0.7108 (tt) REVERT: E 2636 ARG cc_start: 0.7533 (ptm160) cc_final: 0.7139 (ttp80) REVERT: E 2662 LEU cc_start: 0.7438 (OUTLIER) cc_final: 0.7168 (mt) REVERT: E 2689 MET cc_start: 0.6467 (mtm) cc_final: 0.5997 (mmm) REVERT: F 1712 ARG cc_start: 0.8135 (OUTLIER) cc_final: 0.7454 (ttm170) REVERT: F 1720 ASN cc_start: 0.7043 (t0) cc_final: 0.6603 (m110) REVERT: G 1712 ARG cc_start: 0.8154 (OUTLIER) cc_final: 0.7474 (ttm170) REVERT: G 1720 ASN cc_start: 0.7071 (t0) cc_final: 0.6643 (m110) outliers start: 81 outliers final: 39 residues processed: 301 average time/residue: 1.2694 time to fit residues: 448.1725 Evaluate side-chains 284 residues out of total 2894 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 50 poor density : 234 time to evaluate : 2.636 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 68 CYS Chi-restraints excluded: chain A residue 483 THR Chi-restraints excluded: chain A residue 562 MET Chi-restraints excluded: chain A residue 743 LYS Chi-restraints excluded: chain A residue 848 VAL Chi-restraints excluded: chain A residue 866 VAL Chi-restraints excluded: chain A residue 877 MET Chi-restraints excluded: chain A residue 895 LEU Chi-restraints excluded: chain A residue 908 LEU Chi-restraints excluded: chain A residue 933 THR Chi-restraints excluded: chain A residue 1139 ILE Chi-restraints excluded: chain A residue 1206 CYS Chi-restraints excluded: chain A residue 1320 GLU Chi-restraints excluded: chain A residue 1412 LYS Chi-restraints excluded: chain A residue 1413 TYR Chi-restraints excluded: chain A residue 1414 THR Chi-restraints excluded: chain B residue 1935 VAL Chi-restraints excluded: chain B residue 2024 ARG Chi-restraints excluded: chain B residue 2184 MET Chi-restraints excluded: chain B residue 2539 CYS Chi-restraints excluded: chain B residue 2548 ILE Chi-restraints excluded: chain B residue 2562 LYS Chi-restraints excluded: chain B residue 2574 VAL Chi-restraints excluded: chain B residue 2575 MET Chi-restraints excluded: chain B residue 2662 LEU Chi-restraints excluded: chain B residue 2742 SER Chi-restraints excluded: chain B residue 2767 THR Chi-restraints excluded: chain D residue 68 CYS Chi-restraints excluded: chain D residue 562 MET Chi-restraints excluded: chain D residue 848 VAL Chi-restraints excluded: chain D residue 877 MET Chi-restraints excluded: chain D residue 895 LEU Chi-restraints excluded: chain D residue 907 MET Chi-restraints excluded: chain D residue 1206 CYS Chi-restraints excluded: chain D residue 1320 GLU Chi-restraints excluded: chain D residue 1412 LYS Chi-restraints excluded: chain D residue 1413 TYR Chi-restraints excluded: chain D residue 1414 THR Chi-restraints excluded: chain E residue 1811 SER Chi-restraints excluded: chain E residue 1935 VAL Chi-restraints excluded: chain E residue 2184 MET Chi-restraints excluded: chain E residue 2548 ILE Chi-restraints excluded: chain E residue 2562 LYS Chi-restraints excluded: chain E residue 2574 VAL Chi-restraints excluded: chain E residue 2662 LEU Chi-restraints excluded: chain E residue 2742 SER Chi-restraints excluded: chain E residue 2767 THR Chi-restraints excluded: chain E residue 2768 CYS Chi-restraints excluded: chain F residue 1712 ARG Chi-restraints excluded: chain G residue 1712 ARG Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 328 random chunks: chunk 296 optimal weight: 0.9980 chunk 145 optimal weight: 0.9990 chunk 272 optimal weight: 6.9990 chunk 176 optimal weight: 5.9990 chunk 43 optimal weight: 0.8980 chunk 65 optimal weight: 6.9990 chunk 80 optimal weight: 0.5980 chunk 238 optimal weight: 3.9990 chunk 70 optimal weight: 1.9990 chunk 136 optimal weight: 1.9990 chunk 134 optimal weight: 8.9990 overall best weight: 1.0984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 463 GLN ** B1962 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B2116 ASN ** B2258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 463 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1962 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E2116 ASN E2652 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4312 r_free = 0.4312 target = 0.192312 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3754 r_free = 0.3754 target = 0.139539 restraints weight = 31069.994| |-----------------------------------------------------------------------------| r_work (start): 0.3687 rms_B_bonded: 2.25 r_work: 0.3236 rms_B_bonded: 3.14 restraints_weight: 0.5000 r_work: 0.3072 rms_B_bonded: 4.97 restraints_weight: 0.2500 r_work (final): 0.3072 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8353 moved from start: 0.3380 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 25882 Z= 0.125 Angle : 0.570 10.609 35172 Z= 0.287 Chirality : 0.041 0.171 4018 Planarity : 0.005 0.061 4550 Dihedral : 4.212 23.442 3524 Min Nonbonded Distance : 2.198 Molprobity Statistics. All-atom Clashscore : 4.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.41 % Favored : 94.59 % Rotamer: Outliers : 1.81 % Allowed : 14.98 % Favored : 83.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.06 % 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: 0.42 (0.15), residues: 3234 helix: 1.59 (0.14), residues: 1378 sheet: 0.78 (0.27), residues: 338 loop : -1.11 (0.16), residues: 1518 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP B1841 HIS 0.010 0.001 HIS E2652 PHE 0.015 0.001 PHE E1917 TYR 0.011 0.001 TYR E1949 ARG 0.005 0.000 ARG B2227 Details of bonding type rmsd hydrogen bonds : bond 0.05161 ( 1110) hydrogen bonds : angle 3.96750 ( 3186) metal coordination : bond 0.00952 ( 24) metal coordination : angle 5.67924 ( 28) covalent geometry : bond 0.00281 (25858) covalent geometry : angle 0.54681 (35144) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6468 Ramachandran restraints generated. 3234 Oldfield, 0 Emsley, 3234 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6468 Ramachandran restraints generated. 3234 Oldfield, 0 Emsley, 3234 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 292 residues out of total 2894 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 49 poor density : 243 time to evaluate : 3.260 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 40 LEU cc_start: 0.6910 (mt) cc_final: 0.6635 (mm) REVERT: A 563 GLU cc_start: 0.4605 (OUTLIER) cc_final: 0.4374 (mm-30) REVERT: A 1394 ASP cc_start: 0.7198 (p0) cc_final: 0.6434 (p0) REVERT: B 2019 ASN cc_start: 0.6191 (p0) cc_final: 0.5800 (p0) REVERT: B 2184 MET cc_start: 0.8970 (OUTLIER) cc_final: 0.8716 (ptm) REVERT: B 2227 ARG cc_start: 0.7091 (mtt-85) cc_final: 0.6580 (mtm-85) REVERT: B 2517 ARG cc_start: 0.5796 (ttm170) cc_final: 0.5300 (ttp-170) REVERT: B 2562 LYS cc_start: 0.8073 (OUTLIER) cc_final: 0.7616 (ttpt) REVERT: B 2636 ARG cc_start: 0.7300 (ptm160) cc_final: 0.7007 (tmm-80) REVERT: B 2662 LEU cc_start: 0.7186 (OUTLIER) cc_final: 0.6899 (mt) REVERT: B 2689 MET cc_start: 0.6124 (mtm) cc_final: 0.5652 (mmm) REVERT: B 2739 LEU cc_start: 0.7716 (mp) cc_final: 0.7339 (mt) REVERT: D 6 PHE cc_start: 0.7315 (m-80) cc_final: 0.6730 (m-80) REVERT: D 40 LEU cc_start: 0.6879 (mt) cc_final: 0.6632 (mm) REVERT: D 767 ARG cc_start: 0.7104 (mpt-90) cc_final: 0.6226 (mpp80) REVERT: D 907 MET cc_start: 0.5748 (OUTLIER) cc_final: 0.5471 (ptp) REVERT: D 1442 GLU cc_start: 0.8587 (OUTLIER) cc_final: 0.8341 (tt0) REVERT: E 2019 ASN cc_start: 0.6218 (p0) cc_final: 0.5808 (p0) REVERT: E 2178 MET cc_start: 0.7248 (ptm) cc_final: 0.6844 (ptp) REVERT: E 2184 MET cc_start: 0.8974 (OUTLIER) cc_final: 0.8722 (ptm) REVERT: E 2232 LEU cc_start: 0.6743 (tt) cc_final: 0.6157 (mt) REVERT: E 2517 ARG cc_start: 0.5681 (ttm170) cc_final: 0.5152 (ttp-170) REVERT: E 2562 LYS cc_start: 0.8049 (OUTLIER) cc_final: 0.7610 (ttpt) REVERT: E 2575 MET cc_start: 0.7195 (OUTLIER) cc_final: 0.6303 (ttm) REVERT: E 2583 ILE cc_start: 0.7035 (mt) cc_final: 0.6669 (tt) REVERT: E 2614 GLN cc_start: 0.5283 (tp40) cc_final: 0.5074 (tp40) REVERT: E 2636 ARG cc_start: 0.7247 (ptm160) cc_final: 0.6706 (ttp-170) REVERT: E 2662 LEU cc_start: 0.7195 (mm) cc_final: 0.6920 (mt) REVERT: E 2689 MET cc_start: 0.6243 (mtm) cc_final: 0.5793 (mmm) REVERT: E 2739 LEU cc_start: 0.7675 (mp) cc_final: 0.7287 (mt) REVERT: F 1720 ASN cc_start: 0.7029 (t0) cc_final: 0.6384 (m110) REVERT: G 1712 ARG cc_start: 0.8306 (OUTLIER) cc_final: 0.7572 (ttm170) REVERT: G 1720 ASN cc_start: 0.7058 (t0) cc_final: 0.6373 (m110) outliers start: 49 outliers final: 23 residues processed: 273 average time/residue: 1.2688 time to fit residues: 404.8961 Evaluate side-chains 268 residues out of total 2894 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 33 poor density : 235 time to evaluate : 2.632 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 68 CYS Chi-restraints excluded: chain A residue 562 MET Chi-restraints excluded: chain A residue 563 GLU Chi-restraints excluded: chain A residue 743 LYS Chi-restraints excluded: chain A residue 848 VAL Chi-restraints excluded: chain A residue 877 MET Chi-restraints excluded: chain A residue 1206 CYS Chi-restraints excluded: chain A residue 1414 THR Chi-restraints excluded: chain B residue 1935 VAL Chi-restraints excluded: chain B residue 2184 MET Chi-restraints excluded: chain B residue 2539 CYS Chi-restraints excluded: chain B residue 2548 ILE Chi-restraints excluded: chain B residue 2562 LYS Chi-restraints excluded: chain B residue 2583 ILE Chi-restraints excluded: chain B residue 2662 LEU Chi-restraints excluded: chain B residue 2742 SER Chi-restraints excluded: chain B residue 2767 THR Chi-restraints excluded: chain D residue 68 CYS Chi-restraints excluded: chain D residue 562 MET Chi-restraints excluded: chain D residue 848 VAL Chi-restraints excluded: chain D residue 877 MET Chi-restraints excluded: chain D residue 907 MET Chi-restraints excluded: chain D residue 1206 CYS Chi-restraints excluded: chain D residue 1414 THR Chi-restraints excluded: chain D residue 1442 GLU Chi-restraints excluded: chain E residue 1811 SER Chi-restraints excluded: chain E residue 2184 MET Chi-restraints excluded: chain E residue 2548 ILE Chi-restraints excluded: chain E residue 2562 LYS Chi-restraints excluded: chain E residue 2575 MET Chi-restraints excluded: chain E residue 2768 CYS Chi-restraints excluded: chain F residue 1712 ARG Chi-restraints excluded: chain G residue 1712 ARG Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 328 random chunks: chunk 76 optimal weight: 5.9990 chunk 226 optimal weight: 3.9990 chunk 11 optimal weight: 5.9990 chunk 117 optimal weight: 0.8980 chunk 80 optimal weight: 2.9990 chunk 33 optimal weight: 4.9990 chunk 255 optimal weight: 2.9990 chunk 283 optimal weight: 0.6980 chunk 207 optimal weight: 5.9990 chunk 103 optimal weight: 3.9990 chunk 209 optimal weight: 1.9990 overall best weight: 1.9186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B1962 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B2116 ASN ** B2258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 463 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1962 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E2652 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4301 r_free = 0.4301 target = 0.191486 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3744 r_free = 0.3744 target = 0.138903 restraints weight = 31183.695| |-----------------------------------------------------------------------------| r_work (start): 0.3687 rms_B_bonded: 2.36 r_work: 0.3343 rms_B_bonded: 3.22 restraints_weight: 0.5000 r_work: 0.3285 rms_B_bonded: 3.69 restraints_weight: 0.2500 r_work (final): 0.3285 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8174 moved from start: 0.3583 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.050 25882 Z= 0.168 Angle : 0.629 12.532 35172 Z= 0.315 Chirality : 0.043 0.186 4018 Planarity : 0.005 0.068 4550 Dihedral : 4.313 23.510 3524 Min Nonbonded Distance : 2.207 Molprobity Statistics. All-atom Clashscore : 4.70 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.25 % Favored : 93.75 % Rotamer: Outliers : 2.55 % Allowed : 14.50 % Favored : 82.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.06 % 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: 0.32 (0.15), residues: 3234 helix: 1.47 (0.14), residues: 1384 sheet: 0.68 (0.27), residues: 342 loop : -1.13 (0.16), residues: 1508 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP E2733 HIS 0.012 0.001 HIS E2652 PHE 0.019 0.002 PHE E1917 TYR 0.015 0.002 TYR E1949 ARG 0.006 0.001 ARG D1379 Details of bonding type rmsd hydrogen bonds : bond 0.06264 ( 1110) hydrogen bonds : angle 4.03743 ( 3186) metal coordination : bond 0.01175 ( 24) metal coordination : angle 6.41826 ( 28) covalent geometry : bond 0.00401 (25858) covalent geometry : angle 0.60268 (35144) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6468 Ramachandran restraints generated. 3234 Oldfield, 0 Emsley, 3234 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6468 Ramachandran restraints generated. 3234 Oldfield, 0 Emsley, 3234 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 306 residues out of total 2894 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 69 poor density : 237 time to evaluate : 2.976 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 40 LEU cc_start: 0.6912 (mt) cc_final: 0.6605 (mm) REVERT: A 1394 ASP cc_start: 0.6967 (p0) cc_final: 0.6390 (p0) REVERT: A 1442 GLU cc_start: 0.8633 (OUTLIER) cc_final: 0.8329 (tt0) REVERT: B 2019 ASN cc_start: 0.6346 (p0) cc_final: 0.5899 (p0) REVERT: B 2184 MET cc_start: 0.8933 (OUTLIER) cc_final: 0.8678 (ptm) REVERT: B 2227 ARG cc_start: 0.7252 (mtt-85) cc_final: 0.6927 (mtm-85) REVERT: B 2517 ARG cc_start: 0.5935 (ttm170) cc_final: 0.5516 (ttp-170) REVERT: B 2562 LYS cc_start: 0.7995 (OUTLIER) cc_final: 0.7507 (ttpt) REVERT: B 2575 MET cc_start: 0.7244 (OUTLIER) cc_final: 0.6513 (ttm) REVERT: B 2636 ARG cc_start: 0.7520 (ptm160) cc_final: 0.6975 (ttp-170) REVERT: B 2662 LEU cc_start: 0.7407 (OUTLIER) cc_final: 0.7133 (mt) REVERT: B 2689 MET cc_start: 0.6346 (mtm) cc_final: 0.5932 (mmm) REVERT: B 2739 LEU cc_start: 0.7677 (mp) cc_final: 0.7408 (mt) REVERT: D 6 PHE cc_start: 0.7194 (m-80) cc_final: 0.6683 (m-80) REVERT: D 40 LEU cc_start: 0.6984 (mt) cc_final: 0.6553 (mm) REVERT: D 767 ARG cc_start: 0.6929 (mpt-90) cc_final: 0.6339 (mpp80) REVERT: D 907 MET cc_start: 0.5472 (OUTLIER) cc_final: 0.5247 (ptp) REVERT: D 1442 GLU cc_start: 0.8626 (OUTLIER) cc_final: 0.8399 (tt0) REVERT: E 2019 ASN cc_start: 0.6262 (p0) cc_final: 0.5795 (p0) REVERT: E 2184 MET cc_start: 0.8892 (OUTLIER) cc_final: 0.8650 (ptm) REVERT: E 2517 ARG cc_start: 0.5838 (ttm170) cc_final: 0.5371 (ttp-170) REVERT: E 2562 LYS cc_start: 0.8007 (OUTLIER) cc_final: 0.7528 (ttpt) REVERT: E 2575 MET cc_start: 0.7240 (OUTLIER) cc_final: 0.6504 (ttm) REVERT: E 2583 ILE cc_start: 0.7346 (mt) cc_final: 0.7023 (tt) REVERT: E 2636 ARG cc_start: 0.7458 (ptm160) cc_final: 0.6899 (ttp-170) REVERT: E 2662 LEU cc_start: 0.7428 (mm) cc_final: 0.7165 (mt) REVERT: E 2689 MET cc_start: 0.6460 (mtm) cc_final: 0.5985 (mmm) REVERT: E 2739 LEU cc_start: 0.7620 (mp) cc_final: 0.7287 (mt) REVERT: F 1712 ARG cc_start: 0.8234 (OUTLIER) cc_final: 0.7597 (ttm170) REVERT: F 1720 ASN cc_start: 0.7204 (t0) cc_final: 0.6681 (m110) REVERT: G 1712 ARG cc_start: 0.8274 (OUTLIER) cc_final: 0.7651 (ttm170) REVERT: G 1720 ASN cc_start: 0.7181 (t0) cc_final: 0.6667 (m110) outliers start: 69 outliers final: 36 residues processed: 286 average time/residue: 1.6724 time to fit residues: 567.3036 Evaluate side-chains 282 residues out of total 2894 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 48 poor density : 234 time to evaluate : 3.171 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 68 CYS Chi-restraints excluded: chain A residue 562 MET Chi-restraints excluded: chain A residue 743 LYS Chi-restraints excluded: chain A residue 848 VAL Chi-restraints excluded: chain A residue 877 MET Chi-restraints excluded: chain A residue 895 LEU Chi-restraints excluded: chain A residue 908 LEU Chi-restraints excluded: chain A residue 1206 CYS Chi-restraints excluded: chain A residue 1412 LYS Chi-restraints excluded: chain A residue 1414 THR Chi-restraints excluded: chain A residue 1442 GLU Chi-restraints excluded: chain A residue 1498 THR Chi-restraints excluded: chain B residue 1935 VAL Chi-restraints excluded: chain B residue 2173 CYS Chi-restraints excluded: chain B residue 2184 MET Chi-restraints excluded: chain B residue 2539 CYS Chi-restraints excluded: chain B residue 2548 ILE Chi-restraints excluded: chain B residue 2562 LYS Chi-restraints excluded: chain B residue 2575 MET Chi-restraints excluded: chain B residue 2662 LEU Chi-restraints excluded: chain B residue 2742 SER Chi-restraints excluded: chain B residue 2767 THR Chi-restraints excluded: chain D residue 68 CYS Chi-restraints excluded: chain D residue 562 MET Chi-restraints excluded: chain D residue 848 VAL Chi-restraints excluded: chain D residue 877 MET Chi-restraints excluded: chain D residue 895 LEU Chi-restraints excluded: chain D residue 907 MET Chi-restraints excluded: chain D residue 1206 CYS Chi-restraints excluded: chain D residue 1320 GLU Chi-restraints excluded: chain D residue 1412 LYS Chi-restraints excluded: chain D residue 1413 TYR Chi-restraints excluded: chain D residue 1414 THR Chi-restraints excluded: chain D residue 1442 GLU Chi-restraints excluded: chain D residue 1498 THR Chi-restraints excluded: chain E residue 1811 SER Chi-restraints excluded: chain E residue 1935 VAL Chi-restraints excluded: chain E residue 2173 CYS Chi-restraints excluded: chain E residue 2184 MET Chi-restraints excluded: chain E residue 2539 CYS Chi-restraints excluded: chain E residue 2548 ILE Chi-restraints excluded: chain E residue 2562 LYS Chi-restraints excluded: chain E residue 2574 VAL Chi-restraints excluded: chain E residue 2575 MET Chi-restraints excluded: chain E residue 2742 SER Chi-restraints excluded: chain E residue 2767 THR Chi-restraints excluded: chain F residue 1712 ARG Chi-restraints excluded: chain G residue 1712 ARG Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 328 random chunks: chunk 181 optimal weight: 1.9990 chunk 214 optimal weight: 5.9990 chunk 18 optimal weight: 20.0000 chunk 296 optimal weight: 3.9990 chunk 263 optimal weight: 0.9990 chunk 306 optimal weight: 1.9990 chunk 0 optimal weight: 10.0000 chunk 183 optimal weight: 8.9990 chunk 293 optimal weight: 1.9990 chunk 33 optimal weight: 4.9990 chunk 55 optimal weight: 0.8980 overall best weight: 1.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B1962 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B2116 ASN B2258 GLN ** D 463 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1962 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E2652 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4308 r_free = 0.4308 target = 0.192081 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3759 r_free = 0.3759 target = 0.140232 restraints weight = 31200.392| |-----------------------------------------------------------------------------| r_work (start): 0.3698 rms_B_bonded: 2.37 r_work: 0.3370 rms_B_bonded: 2.99 restraints_weight: 0.5000 r_work: 0.3319 rms_B_bonded: 3.50 restraints_weight: 0.2500 r_work (final): 0.3319 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8125 moved from start: 0.3637 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 25882 Z= 0.147 Angle : 0.601 11.530 35172 Z= 0.302 Chirality : 0.042 0.174 4018 Planarity : 0.005 0.068 4550 Dihedral : 4.257 23.268 3524 Min Nonbonded Distance : 2.183 Molprobity Statistics. All-atom Clashscore : 4.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.72 % Favored : 94.28 % Rotamer: Outliers : 2.40 % Allowed : 14.61 % Favored : 82.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.06 % 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: 0.38 (0.15), residues: 3234 helix: 1.56 (0.14), residues: 1382 sheet: 0.68 (0.27), residues: 338 loop : -1.11 (0.16), residues: 1514 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP B1841 HIS 0.012 0.001 HIS E2652 PHE 0.018 0.001 PHE B1917 TYR 0.013 0.002 TYR B1949 ARG 0.012 0.000 ARG E1881 Details of bonding type rmsd hydrogen bonds : bond 0.05708 ( 1110) hydrogen bonds : angle 4.00108 ( 3186) metal coordination : bond 0.01092 ( 24) metal coordination : angle 6.10708 ( 28) covalent geometry : bond 0.00343 (25858) covalent geometry : angle 0.57567 (35144) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6468 Ramachandran restraints generated. 3234 Oldfield, 0 Emsley, 3234 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6468 Ramachandran restraints generated. 3234 Oldfield, 0 Emsley, 3234 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 306 residues out of total 2894 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 65 poor density : 241 time to evaluate : 2.560 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 1394 ASP cc_start: 0.6898 (p0) cc_final: 0.6386 (p0) REVERT: A 1442 GLU cc_start: 0.8614 (OUTLIER) cc_final: 0.8332 (tt0) REVERT: B 2019 ASN cc_start: 0.6314 (p0) cc_final: 0.5895 (p0) REVERT: B 2184 MET cc_start: 0.8874 (OUTLIER) cc_final: 0.8618 (ptm) REVERT: B 2227 ARG cc_start: 0.7212 (mtt-85) cc_final: 0.6938 (mtm-85) REVERT: B 2517 ARG cc_start: 0.5964 (ttm170) cc_final: 0.5567 (ttp-170) REVERT: B 2562 LYS cc_start: 0.7997 (OUTLIER) cc_final: 0.7509 (ttpt) REVERT: B 2575 MET cc_start: 0.7149 (OUTLIER) cc_final: 0.6411 (ttm) REVERT: B 2583 ILE cc_start: 0.6730 (mm) cc_final: 0.6458 (mt) REVERT: B 2636 ARG cc_start: 0.7481 (ptm160) cc_final: 0.6963 (ttp-170) REVERT: B 2662 LEU cc_start: 0.7410 (OUTLIER) cc_final: 0.7127 (mt) REVERT: B 2689 MET cc_start: 0.6327 (mtm) cc_final: 0.5953 (mmm) REVERT: B 2739 LEU cc_start: 0.7684 (mp) cc_final: 0.7432 (mt) REVERT: D 6 PHE cc_start: 0.7158 (m-80) cc_final: 0.6659 (m-80) REVERT: D 767 ARG cc_start: 0.6880 (mpt-90) cc_final: 0.6373 (mpp80) REVERT: D 1442 GLU cc_start: 0.8575 (OUTLIER) cc_final: 0.8299 (tt0) REVERT: E 2019 ASN cc_start: 0.6261 (p0) cc_final: 0.5845 (p0) REVERT: E 2184 MET cc_start: 0.8860 (OUTLIER) cc_final: 0.8613 (ptm) REVERT: E 2517 ARG cc_start: 0.5903 (ttm170) cc_final: 0.5452 (ttp-170) REVERT: E 2562 LYS cc_start: 0.8009 (OUTLIER) cc_final: 0.7534 (ttpt) REVERT: E 2575 MET cc_start: 0.7140 (OUTLIER) cc_final: 0.6391 (ttm) REVERT: E 2583 ILE cc_start: 0.7397 (mt) cc_final: 0.7030 (tt) REVERT: E 2636 ARG cc_start: 0.7421 (ptm160) cc_final: 0.6903 (ttp-170) REVERT: E 2662 LEU cc_start: 0.7437 (OUTLIER) cc_final: 0.7157 (mt) REVERT: E 2689 MET cc_start: 0.6611 (mtm) cc_final: 0.6116 (mmm) REVERT: E 2739 LEU cc_start: 0.7613 (mp) cc_final: 0.7342 (mt) REVERT: F 1712 ARG cc_start: 0.8207 (OUTLIER) cc_final: 0.7568 (ttm170) REVERT: F 1720 ASN cc_start: 0.7151 (t0) cc_final: 0.6620 (m110) REVERT: G 1712 ARG cc_start: 0.8205 (OUTLIER) cc_final: 0.7537 (ttm170) REVERT: G 1720 ASN cc_start: 0.7142 (t0) cc_final: 0.6617 (m110) outliers start: 65 outliers final: 37 residues processed: 282 average time/residue: 1.3203 time to fit residues: 435.2783 Evaluate side-chains 288 residues out of total 2894 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 49 poor density : 239 time to evaluate : 2.605 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 562 MET Chi-restraints excluded: chain A residue 743 LYS Chi-restraints excluded: chain A residue 848 VAL Chi-restraints excluded: chain A residue 877 MET Chi-restraints excluded: chain A residue 895 LEU Chi-restraints excluded: chain A residue 908 LEU Chi-restraints excluded: chain A residue 1206 CYS Chi-restraints excluded: chain A residue 1291 CYS Chi-restraints excluded: chain A residue 1320 GLU Chi-restraints excluded: chain A residue 1414 THR Chi-restraints excluded: chain A residue 1442 GLU Chi-restraints excluded: chain A residue 1498 THR Chi-restraints excluded: chain B residue 1935 VAL Chi-restraints excluded: chain B residue 2173 CYS Chi-restraints excluded: chain B residue 2184 MET Chi-restraints excluded: chain B residue 2539 CYS Chi-restraints excluded: chain B residue 2548 ILE Chi-restraints excluded: chain B residue 2562 LYS Chi-restraints excluded: chain B residue 2575 MET Chi-restraints excluded: chain B residue 2662 LEU Chi-restraints excluded: chain B residue 2742 SER Chi-restraints excluded: chain B residue 2767 THR Chi-restraints excluded: chain D residue 68 CYS Chi-restraints excluded: chain D residue 562 MET Chi-restraints excluded: chain D residue 848 VAL Chi-restraints excluded: chain D residue 877 MET Chi-restraints excluded: chain D residue 895 LEU Chi-restraints excluded: chain D residue 1090 LYS Chi-restraints excluded: chain D residue 1206 CYS Chi-restraints excluded: chain D residue 1320 GLU Chi-restraints excluded: chain D residue 1414 THR Chi-restraints excluded: chain D residue 1442 GLU Chi-restraints excluded: chain D residue 1498 THR Chi-restraints excluded: chain E residue 1811 SER Chi-restraints excluded: chain E residue 1935 VAL Chi-restraints excluded: chain E residue 2173 CYS Chi-restraints excluded: chain E residue 2184 MET Chi-restraints excluded: chain E residue 2251 LEU Chi-restraints excluded: chain E residue 2539 CYS Chi-restraints excluded: chain E residue 2548 ILE Chi-restraints excluded: chain E residue 2562 LYS Chi-restraints excluded: chain E residue 2574 VAL Chi-restraints excluded: chain E residue 2575 MET Chi-restraints excluded: chain E residue 2662 LEU Chi-restraints excluded: chain E residue 2742 SER Chi-restraints excluded: chain E residue 2767 THR Chi-restraints excluded: chain E residue 2768 CYS Chi-restraints excluded: chain F residue 1712 ARG Chi-restraints excluded: chain G residue 1712 ARG Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 328 random chunks: chunk 251 optimal weight: 1.9990 chunk 37 optimal weight: 0.9990 chunk 250 optimal weight: 0.6980 chunk 54 optimal weight: 0.9990 chunk 223 optimal weight: 7.9990 chunk 199 optimal weight: 0.8980 chunk 291 optimal weight: 9.9990 chunk 319 optimal weight: 4.9990 chunk 153 optimal weight: 10.0000 chunk 253 optimal weight: 0.6980 chunk 270 optimal weight: 6.9990 overall best weight: 0.8584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B1962 ASN B2116 ASN ** D 463 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1962 ASN E2652 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4318 r_free = 0.4318 target = 0.192968 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3776 r_free = 0.3776 target = 0.141488 restraints weight = 31297.000| |-----------------------------------------------------------------------------| r_work (start): 0.3710 rms_B_bonded: 2.22 r_work: 0.3319 rms_B_bonded: 3.12 restraints_weight: 0.5000 r_work: 0.3186 rms_B_bonded: 4.38 restraints_weight: 0.2500 r_work (final): 0.3186 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8256 moved from start: 0.3611 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 25882 Z= 0.115 Angle : 0.553 10.672 35172 Z= 0.278 Chirality : 0.040 0.167 4018 Planarity : 0.004 0.067 4550 Dihedral : 4.053 23.039 3524 Min Nonbonded Distance : 2.183 Molprobity Statistics. All-atom Clashscore : 4.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.41 % Favored : 94.59 % Rotamer: Outliers : 1.78 % Allowed : 15.24 % Favored : 82.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.06 % 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: 0.59 (0.15), residues: 3234 helix: 1.79 (0.14), residues: 1378 sheet: 0.76 (0.27), residues: 342 loop : -1.06 (0.16), residues: 1514 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP B1841 HIS 0.011 0.001 HIS E2652 PHE 0.014 0.001 PHE B1917 TYR 0.011 0.001 TYR E1956 ARG 0.011 0.000 ARG E1881 Details of bonding type rmsd hydrogen bonds : bond 0.04724 ( 1110) hydrogen bonds : angle 3.91689 ( 3186) metal coordination : bond 0.00980 ( 24) metal coordination : angle 5.80492 ( 28) covalent geometry : bond 0.00258 (25858) covalent geometry : angle 0.52855 (35144) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6468 Ramachandran restraints generated. 3234 Oldfield, 0 Emsley, 3234 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6468 Ramachandran restraints generated. 3234 Oldfield, 0 Emsley, 3234 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 297 residues out of total 2894 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 48 poor density : 249 time to evaluate : 6.508 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 1394 ASP cc_start: 0.6966 (p0) cc_final: 0.6304 (p0) REVERT: A 1442 GLU cc_start: 0.8565 (OUTLIER) cc_final: 0.8279 (tt0) REVERT: B 2019 ASN cc_start: 0.6436 (p0) cc_final: 0.6049 (p0) REVERT: B 2184 MET cc_start: 0.8893 (OUTLIER) cc_final: 0.8620 (ptm) REVERT: B 2227 ARG cc_start: 0.7223 (mtt-85) cc_final: 0.6792 (mtm-85) REVERT: B 2517 ARG cc_start: 0.5889 (ttm170) cc_final: 0.5455 (ttp-170) REVERT: B 2562 LYS cc_start: 0.8125 (OUTLIER) cc_final: 0.7630 (ttpt) REVERT: B 2583 ILE cc_start: 0.6669 (mm) cc_final: 0.6392 (OUTLIER) REVERT: B 2636 ARG cc_start: 0.7364 (ptm160) cc_final: 0.6854 (ttp-170) REVERT: B 2662 LEU cc_start: 0.7293 (OUTLIER) cc_final: 0.7000 (mt) REVERT: B 2689 MET cc_start: 0.6226 (mtm) cc_final: 0.5800 (mmm) REVERT: B 2739 LEU cc_start: 0.7708 (mp) cc_final: 0.7427 (mt) REVERT: D 6 PHE cc_start: 0.7242 (m-80) cc_final: 0.6695 (m-80) REVERT: D 767 ARG cc_start: 0.6920 (mpt-90) cc_final: 0.6231 (mpp80) REVERT: D 877 MET cc_start: 0.8082 (OUTLIER) cc_final: 0.7392 (mmt) REVERT: D 1442 GLU cc_start: 0.8513 (OUTLIER) cc_final: 0.8308 (tt0) REVERT: E 2019 ASN cc_start: 0.6386 (p0) cc_final: 0.5991 (p0) REVERT: E 2184 MET cc_start: 0.8897 (OUTLIER) cc_final: 0.8630 (ptm) REVERT: E 2232 LEU cc_start: 0.6905 (tt) cc_final: 0.6312 (mt) REVERT: E 2517 ARG cc_start: 0.5805 (ttm170) cc_final: 0.5308 (ttp-170) REVERT: E 2562 LYS cc_start: 0.8154 (OUTLIER) cc_final: 0.7673 (ttpt) REVERT: E 2583 ILE cc_start: 0.7235 (mt) cc_final: 0.6839 (tt) REVERT: E 2636 ARG cc_start: 0.7385 (ptm160) cc_final: 0.6871 (ttp-170) REVERT: E 2662 LEU cc_start: 0.7297 (OUTLIER) cc_final: 0.7013 (mt) REVERT: E 2664 LYS cc_start: 0.6969 (ttpt) cc_final: 0.6721 (ttpt) REVERT: E 2689 MET cc_start: 0.6465 (mtm) cc_final: 0.5995 (mmm) REVERT: E 2739 LEU cc_start: 0.7721 (mp) cc_final: 0.7465 (mt) REVERT: F 1720 ASN cc_start: 0.7137 (t0) cc_final: 0.6539 (m110) REVERT: G 1712 ARG cc_start: 0.8337 (OUTLIER) cc_final: 0.7666 (ttm170) REVERT: G 1720 ASN cc_start: 0.7133 (t0) cc_final: 0.6547 (m110) outliers start: 48 outliers final: 28 residues processed: 275 average time/residue: 1.7964 time to fit residues: 588.7190 Evaluate side-chains 277 residues out of total 2894 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 37 poor density : 240 time to evaluate : 2.982 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 562 MET Chi-restraints excluded: chain A residue 743 LYS Chi-restraints excluded: chain A residue 877 MET Chi-restraints excluded: chain A residue 895 LEU Chi-restraints excluded: chain A residue 1206 CYS Chi-restraints excluded: chain A residue 1414 THR Chi-restraints excluded: chain A residue 1442 GLU Chi-restraints excluded: chain B residue 2173 CYS Chi-restraints excluded: chain B residue 2184 MET Chi-restraints excluded: chain B residue 2539 CYS Chi-restraints excluded: chain B residue 2548 ILE Chi-restraints excluded: chain B residue 2562 LYS Chi-restraints excluded: chain B residue 2662 LEU Chi-restraints excluded: chain B residue 2742 SER Chi-restraints excluded: chain B residue 2767 THR Chi-restraints excluded: chain D residue 68 CYS Chi-restraints excluded: chain D residue 562 MET Chi-restraints excluded: chain D residue 848 VAL Chi-restraints excluded: chain D residue 877 MET Chi-restraints excluded: chain D residue 895 LEU Chi-restraints excluded: chain D residue 1090 LYS Chi-restraints excluded: chain D residue 1206 CYS Chi-restraints excluded: chain D residue 1291 CYS Chi-restraints excluded: chain D residue 1414 THR Chi-restraints excluded: chain D residue 1442 GLU Chi-restraints excluded: chain E residue 1811 SER Chi-restraints excluded: chain E residue 1935 VAL Chi-restraints excluded: chain E residue 2173 CYS Chi-restraints excluded: chain E residue 2184 MET Chi-restraints excluded: chain E residue 2251 LEU Chi-restraints excluded: chain E residue 2548 ILE Chi-restraints excluded: chain E residue 2562 LYS Chi-restraints excluded: chain E residue 2574 VAL Chi-restraints excluded: chain E residue 2662 LEU Chi-restraints excluded: chain E residue 2742 SER Chi-restraints excluded: chain F residue 1712 ARG Chi-restraints excluded: chain G residue 1712 ARG Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 328 random chunks: chunk 4 optimal weight: 2.9990 chunk 138 optimal weight: 7.9990 chunk 237 optimal weight: 2.9990 chunk 118 optimal weight: 4.9990 chunk 190 optimal weight: 10.0000 chunk 94 optimal weight: 2.9990 chunk 271 optimal weight: 8.9990 chunk 62 optimal weight: 7.9990 chunk 259 optimal weight: 2.9990 chunk 24 optimal weight: 10.0000 chunk 276 optimal weight: 0.4980 overall best weight: 2.4988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B2116 ASN D 463 GLN D1099 GLN ** D1292 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2652 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4294 r_free = 0.4294 target = 0.190814 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3735 r_free = 0.3735 target = 0.138168 restraints weight = 31055.760| |-----------------------------------------------------------------------------| r_work (start): 0.3676 rms_B_bonded: 2.41 r_work: 0.3366 rms_B_bonded: 2.96 restraints_weight: 0.5000 r_work: 0.3318 rms_B_bonded: 3.46 restraints_weight: 0.2500 r_work (final): 0.3318 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8129 moved from start: 0.3854 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.056 25882 Z= 0.200 Angle : 0.677 12.858 35172 Z= 0.340 Chirality : 0.045 0.219 4018 Planarity : 0.006 0.072 4550 Dihedral : 4.427 23.064 3524 Min Nonbonded Distance : 2.178 Molprobity Statistics. All-atom Clashscore : 4.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.59 % Favored : 93.41 % Rotamer: Outliers : 1.89 % Allowed : 15.50 % Favored : 82.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.06 % 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: 0.25 (0.15), residues: 3234 helix: 1.42 (0.14), residues: 1386 sheet: 0.49 (0.27), residues: 348 loop : -1.14 (0.16), residues: 1500 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP E2733 HIS 0.012 0.002 HIS B2652 PHE 0.021 0.002 PHE B1917 TYR 0.015 0.002 TYR B1949 ARG 0.010 0.001 ARG E1881 Details of bonding type rmsd hydrogen bonds : bond 0.06911 ( 1110) hydrogen bonds : angle 4.12331 ( 3186) metal coordination : bond 0.01277 ( 24) metal coordination : angle 6.75040 ( 28) covalent geometry : bond 0.00483 (25858) covalent geometry : angle 0.65037 (35144) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 25464.87 seconds wall clock time: 449 minutes 14.95 seconds (26954.95 seconds total)