Starting phenix.real_space_refine on Wed May 8 08:06:27 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8wqr_37752/05_2024/8wqr_37752.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8wqr_37752/05_2024/8wqr_37752.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.08 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8wqr_37752/05_2024/8wqr_37752.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8wqr_37752/05_2024/8wqr_37752.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8wqr_37752/05_2024/8wqr_37752.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8wqr_37752/05_2024/8wqr_37752.pdb" } resolution = 3.08 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= -0.001 sd= 0.036 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: 4 Type Number sf(0) Gaussians S 43 5.16 5 C 6136 2.51 5 N 1720 2.21 5 O 1782 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "B PHE 145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 159": "OE1" <-> "OE2" Residue "B TYR 860": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 890": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 995": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 871": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5322/modules/chem_data/mon_lib" Total number of atoms: 9681 Number of models: 1 Model: "" Number of chains: 2 Chain: "B" Number of atoms: 2763 Number of conformers: 1 Conformer: "" Number of residues, atoms: 356, 2763 Classifications: {'peptide': 356} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PTRANS': 18, 'TRANS': 337} Chain breaks: 5 Unresolved non-hydrogen bonds: 45 Unresolved non-hydrogen angles: 54 Unresolved non-hydrogen dihedrals: 36 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLU:plan': 3, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 32 Chain: "A" Number of atoms: 6918 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1059, 6918 Classifications: {'peptide': 1059} Incomplete info: {'truncation_to_alanine': 416} Link IDs: {'PTRANS': 38, 'TRANS': 1020} Chain breaks: 14 Unresolved chain link angles: 14 Unresolved non-hydrogen bonds: 1448 Unresolved non-hydrogen angles: 1837 Unresolved non-hydrogen dihedrals: 1170 Unresolved non-hydrogen chiralities: 126 Planarities with less than four sites: {'GLN:plan1': 24, 'HIS:plan': 9, 'TYR:plan': 10, 'ASN:plan1': 25, 'TRP:plan': 3, 'ASP:plan': 32, 'PHE:plan': 14, 'GLU:plan': 52, 'ARG:plan': 25} Unresolved non-hydrogen planarities: 826 Time building chain proxies: 5.33, per 1000 atoms: 0.55 Number of scatterers: 9681 At special positions: 0 Unit cell: (94.35, 87.55, 147.9, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 43 16.00 O 1782 8.00 N 1720 7.00 C 6136 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 3.56 Conformation dependent library (CDL) restraints added in 2.3 seconds 2746 Ramachandran restraints generated. 1373 Oldfield, 0 Emsley, 1373 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2636 Finding SS restraints... Secondary structure from input PDB file: 11 helices and 31 sheets defined 6.1% alpha, 31.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.54 Creating SS restraints... Processing helix chain 'B' and resid 8 through 18 removed outlier: 4.046A pdb=" N ILE B 12 " --> pdb=" O ASN B 8 " (cutoff:3.500A) Processing helix chain 'B' and resid 24 through 38 Processing helix chain 'B' and resid 927 through 931 removed outlier: 3.731A pdb=" N LEU B 931 " --> pdb=" O PRO B 928 " (cutoff:3.500A) Processing helix chain 'B' and resid 987 through 989 No H-bonds generated for 'chain 'B' and resid 987 through 989' Processing helix chain 'A' and resid 252 through 256 Processing helix chain 'A' and resid 1044 through 1054 removed outlier: 3.504A pdb=" N TYR A1048 " --> pdb=" O SER A1044 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N ASP A1053 " --> pdb=" O ASN A1049 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N MET A1054 " --> pdb=" O LEU A1050 " (cutoff:3.500A) Processing helix chain 'A' and resid 1055 through 1060 removed outlier: 4.287A pdb=" N LEU A1058 " --> pdb=" O GLN A1055 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N LYS A1060 " --> pdb=" O ARG A1057 " (cutoff:3.500A) Processing helix chain 'A' and resid 1069 through 1075 Processing helix chain 'A' and resid 1091 through 1096 Processing helix chain 'A' and resid 1101 through 1108 removed outlier: 4.237A pdb=" N GLU A1107 " --> pdb=" O PRO A1103 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N VAL A1108 " --> pdb=" O LYS A1104 " (cutoff:3.500A) Processing helix chain 'A' and resid 1127 through 1135 removed outlier: 3.753A pdb=" N LYS A1131 " --> pdb=" O ASP A1127 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N VAL A1132 " --> pdb=" O ASP A1128 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N GLU A1135 " --> pdb=" O LYS A1131 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'B' and resid 44 through 45 removed outlier: 3.541A pdb=" N VAL B1034 " --> pdb=" O TYR B1026 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ALA B1025 " --> pdb=" O ARG B1015 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N SER B1013 " --> pdb=" O GLY B1027 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'B' and resid 56 through 61 removed outlier: 5.242A pdb=" N LEU B 59 " --> pdb=" O ALA B 69 " (cutoff:3.500A) removed outlier: 7.714A pdb=" N ALA B 69 " --> pdb=" O LEU B 59 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N ASN B 76 " --> pdb=" O HIS B 72 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 98 through 102 removed outlier: 6.581A pdb=" N GLY B 114 " --> pdb=" O TRP B 99 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N VAL B 101 " --> pdb=" O ALA B 112 " (cutoff:3.500A) removed outlier: 7.185A pdb=" N ALA B 112 " --> pdb=" O VAL B 101 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N GLU B 119 " --> pdb=" O CYS B 115 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 142 through 146 removed outlier: 3.568A pdb=" N ALA B 144 " --> pdb=" O LEU B 153 " (cutoff:3.500A) removed outlier: 4.591A pdb=" N LEU B 151 " --> pdb=" O HIS B 146 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N LEU B 152 " --> pdb=" O TRP B 163 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N TRP B 163 " --> pdb=" O LEU B 152 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N VAL B 174 " --> pdb=" O ILE B 160 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 183 through 188 removed outlier: 7.239A pdb=" N VAL B 183 " --> pdb=" O VAL B 200 " (cutoff:3.500A) removed outlier: 7.180A pdb=" N VAL B 200 " --> pdb=" O VAL B 183 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N LEU B 185 " --> pdb=" O ALA B 198 " (cutoff:3.500A) removed outlier: 5.313A pdb=" N LEU B 862 " --> pdb=" O GLN B 885 " (cutoff:3.500A) removed outlier: 5.698A pdb=" N GLN B 885 " --> pdb=" O LEU B 862 " (cutoff:3.500A) removed outlier: 8.223A pdb=" N TRP B 864 " --> pdb=" O LEU B 883 " (cutoff:3.500A) removed outlier: 7.020A pdb=" N LEU B 883 " --> pdb=" O TRP B 864 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 896 through 897 removed outlier: 3.873A pdb=" N ASP B 896 " --> pdb=" O ALA B 905 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ALA B 905 " --> pdb=" O ASP B 896 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 944 through 949 removed outlier: 4.191A pdb=" N SER B 946 " --> pdb=" O GLY B 959 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N VAL B 956 " --> pdb=" O PHE B 979 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N PHE B 979 " --> pdb=" O VAL B 956 " (cutoff:3.500A) removed outlier: 6.995A pdb=" N ALA B 976 " --> pdb=" O ASN B 996 " (cutoff:3.500A) removed outlier: 5.003A pdb=" N ASN B 996 " --> pdb=" O ALA B 976 " (cutoff:3.500A) removed outlier: 7.272A pdb=" N VAL B 978 " --> pdb=" O VAL B 994 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N ARG B 980 " --> pdb=" O ARG B 992 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 1004 through 1008 removed outlier: 6.538A pdb=" N GLY A1031 " --> pdb=" O ASN A1005 " (cutoff:3.500A) removed outlier: 4.515A pdb=" N PHE A1007 " --> pdb=" O LEU A1029 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N LEU A1029 " --> pdb=" O PHE A1007 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N PHE A1030 " --> pdb=" O GLY A1038 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N GLY A1038 " --> pdb=" O PHE A1030 " (cutoff:3.500A) removed outlier: 6.549A pdb=" N ILE A1037 " --> pdb=" O ALA A 9 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N TYR A 5 " --> pdb=" O THR A1041 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N ILE A1089 " --> pdb=" O ASN A 4 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 17 through 18 removed outlier: 3.584A pdb=" N GLY A 17 " --> pdb=" O ALA A 34 " (cutoff:3.500A) removed outlier: 6.707A pdb=" N LEU A 39 " --> pdb=" O GLU A 54 " (cutoff:3.500A) removed outlier: 5.378A pdb=" N GLU A 54 " --> pdb=" O LEU A 39 " (cutoff:3.500A) removed outlier: 7.357A pdb=" N ILE A 41 " --> pdb=" O VAL A 52 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 21 through 25 removed outlier: 3.826A pdb=" N GLY A 21 " --> pdb=" O ASN A 30 " (cutoff:3.500A) removed outlier: 4.687A pdb=" N PHE A 23 " --> pdb=" O ASP A 28 " (cutoff:3.500A) removed outlier: 8.059A pdb=" N ASP A 28 " --> pdb=" O PHE A 23 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 61 through 67 removed outlier: 3.772A pdb=" N GLU A 65 " --> pdb=" O PHE A 78 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ALA A 104 " --> pdb=" O ILE A 88 " (cutoff:3.500A) removed outlier: 6.550A pdb=" N GLU A 90 " --> pdb=" O THR A 102 " (cutoff:3.500A) removed outlier: 5.071A pdb=" N THR A 102 " --> pdb=" O GLU A 90 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N LYS A 92 " --> pdb=" O ILE A 100 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N ILE A 100 " --> pdb=" O LYS A 92 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 121 through 124 removed outlier: 3.687A pdb=" N ILE A 121 " --> pdb=" O ARG A 134 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N LEU A 135 " --> pdb=" O LEU A 139 " (cutoff:3.500A) removed outlier: 7.321A pdb=" N LEU A 139 " --> pdb=" O LEU A 135 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'A' and resid 164 through 169 removed outlier: 3.762A pdb=" N ASP A 166 " --> pdb=" O VAL A 181 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N PHE A 180 " --> pdb=" O LYS A 191 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N ARG A 188 " --> pdb=" O VAL A 212 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N VAL A 190 " --> pdb=" O GLU A 210 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLU A 210 " --> pdb=" O VAL A 190 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'A' and resid 218 through 221 Processing sheet with id=AB6, first strand: chain 'A' and resid 237 through 241 removed outlier: 3.529A pdb=" N LEU A 246 " --> pdb=" O TYR A 239 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N ASN A 241 " --> pdb=" O LYS A 244 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'A' and resid 258 through 263 removed outlier: 6.158A pdb=" N GLY A 274 " --> pdb=" O VAL A 259 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N HIS A 261 " --> pdb=" O LEU A 272 " (cutoff:3.500A) removed outlier: 7.023A pdb=" N LEU A 272 " --> pdb=" O HIS A 261 " (cutoff:3.500A) removed outlier: 6.065A pdb=" N ARG A 263 " --> pdb=" O ARG A 270 " (cutoff:3.500A) removed outlier: 8.359A pdb=" N ARG A 270 " --> pdb=" O ARG A 263 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N LEU A 273 " --> pdb=" O PHE A 281 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'A' and resid 313 through 318 removed outlier: 5.519A pdb=" N LEU A 314 " --> pdb=" O GLY A 325 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N GLY A 325 " --> pdb=" O LEU A 314 " (cutoff:3.500A) removed outlier: 5.748A pdb=" N TYR A 316 " --> pdb=" O PHE A 323 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N PHE A 323 " --> pdb=" O TYR A 316 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ASP A 318 " --> pdb=" O VAL A 321 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU A 333 " --> pdb=" O MET A 350 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'A' and resid 362 through 365 removed outlier: 3.646A pdb=" N CYS A 363 " --> pdb=" O VAL A 376 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ARG A 713 " --> pdb=" O ILE A 389 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'A' and resid 409 through 413 removed outlier: 3.646A pdb=" N GLY A 409 " --> pdb=" O SER A 428 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N SER A 428 " --> pdb=" O GLY A 409 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N TRP A 411 " --> pdb=" O VAL A 426 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL A 426 " --> pdb=" O TRP A 411 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'A' and resid 457 through 459 removed outlier: 6.446A pdb=" N VAL A 476 " --> pdb=" O GLU A 489 " (cutoff:3.500A) removed outlier: 4.453A pdb=" N GLU A 489 " --> pdb=" O VAL A 476 " (cutoff:3.500A) removed outlier: 6.951A pdb=" N LEU A 478 " --> pdb=" O VAL A 487 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ALA A 485 " --> pdb=" O SER A 480 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'A' and resid 507 through 512 removed outlier: 6.716A pdb=" N LEU A 516 " --> pdb=" O HIS A 531 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N HIS A 531 " --> pdb=" O LEU A 516 " (cutoff:3.500A) removed outlier: 6.212A pdb=" N TYR A 518 " --> pdb=" O ILE A 529 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ARG A 527 " --> pdb=" O GLN A 520 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N GLU A 525 " --> pdb=" O HIS A 522 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'A' and resid 538 through 542 removed outlier: 4.945A pdb=" N CYS A 540 " --> pdb=" O GLY A 559 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N GLY A 559 " --> pdb=" O CYS A 540 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N ASP A 542 " --> pdb=" O ALA A 557 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N SER A 565 " --> pdb=" O LEU A 560 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N ALA A 566 " --> pdb=" O LYS A 579 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N LYS A 579 " --> pdb=" O ALA A 566 " (cutoff:3.500A) removed outlier: 6.827A pdb=" N ILE A 568 " --> pdb=" O LEU A 577 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N GLU A 575 " --> pdb=" O LYS A 570 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'A' and resid 588 through 594 Processing sheet with id=AC6, first strand: chain 'A' and resid 637 through 641 removed outlier: 3.513A pdb=" N VAL A 637 " --> pdb=" O CYS A 652 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N CYS A 652 " --> pdb=" O VAL A 637 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'A' and resid 678 through 681 removed outlier: 3.711A pdb=" N TYR A 678 " --> pdb=" O ALA A 694 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N THR A 700 " --> pdb=" O LEU A 693 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'A' and resid 724 through 725 removed outlier: 3.751A pdb=" N CYS A 725 " --> pdb=" O GLY A 734 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'A' and resid 764 through 765 removed outlier: 6.201A pdb=" N SER A 764 " --> pdb=" O GLN A 806 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC9 Processing sheet with id=AD1, first strand: chain 'A' and resid 812 through 817 removed outlier: 4.142A pdb=" N ALA A 813 " --> pdb=" O ALA A 834 " (cutoff:3.500A) removed outlier: 6.446A pdb=" N ALA A 834 " --> pdb=" O ALA A 813 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N SER A 815 " --> pdb=" O GLY A 832 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ARG A 847 " --> pdb=" O THR A 833 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'A' and resid 883 through 884 removed outlier: 3.504A pdb=" N ILE A 884 " --> pdb=" O THR A 887 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'A' and resid 915 through 916 removed outlier: 7.123A pdb=" N VAL A 930 " --> pdb=" O ARG A 947 " (cutoff:3.500A) removed outlier: 5.038A pdb=" N ARG A 947 " --> pdb=" O VAL A 930 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N LEU A 932 " --> pdb=" O ILE A 945 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ASN A 941 " --> pdb=" O LYS A 936 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'A' and resid 954 through 957 removed outlier: 7.162A pdb=" N ALA A 968 " --> pdb=" O SER A 955 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N ASN A 973 " --> pdb=" O GLU A 969 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VAL A 976 " --> pdb=" O GLY A 996 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLY A 996 " --> pdb=" O VAL A 976 " (cutoff:3.500A) 269 hydrogen bonds defined for protein. 702 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: 4.62 Time building geometry restraints manager: 3.91 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 3280 1.34 - 1.46: 2210 1.46 - 1.58: 4281 1.58 - 1.70: 0 1.70 - 1.82: 66 Bond restraints: 9837 Sorted by residual: bond pdb=" N ASN B 137 " pdb=" CA ASN B 137 " ideal model delta sigma weight residual 1.457 1.473 -0.016 1.29e-02 6.01e+03 1.52e+00 bond pdb=" CB LYS B 86 " pdb=" CG LYS B 86 " ideal model delta sigma weight residual 1.520 1.554 -0.034 3.00e-02 1.11e+03 1.26e+00 bond pdb=" N PRO A 250 " pdb=" CA PRO A 250 " ideal model delta sigma weight residual 1.457 1.468 -0.011 1.31e-02 5.83e+03 6.81e-01 bond pdb=" CB ARG A1074 " pdb=" CG ARG A1074 " ideal model delta sigma weight residual 1.520 1.544 -0.024 3.00e-02 1.11e+03 6.21e-01 bond pdb=" CB TRP A1073 " pdb=" CG TRP A1073 " ideal model delta sigma weight residual 1.498 1.474 0.024 3.10e-02 1.04e+03 5.93e-01 ... (remaining 9832 not shown) Histogram of bond angle deviations from ideal: 100.25 - 107.00: 263 107.00 - 113.75: 5576 113.75 - 120.50: 3277 120.50 - 127.25: 4227 127.25 - 134.00: 85 Bond angle restraints: 13428 Sorted by residual: angle pdb=" CB LYS B 86 " pdb=" CG LYS B 86 " pdb=" CD LYS B 86 " ideal model delta sigma weight residual 111.30 119.17 -7.87 2.30e+00 1.89e-01 1.17e+01 angle pdb=" N VAL B 975 " pdb=" CA VAL B 975 " pdb=" C VAL B 975 " ideal model delta sigma weight residual 113.42 109.73 3.69 1.17e+00 7.31e-01 9.96e+00 angle pdb=" N VAL A1033 " pdb=" CA VAL A1033 " pdb=" C VAL A1033 " ideal model delta sigma weight residual 113.16 108.77 4.39 1.49e+00 4.50e-01 8.66e+00 angle pdb=" CA LEU A 881 " pdb=" CB LEU A 881 " pdb=" CG LEU A 881 " ideal model delta sigma weight residual 116.30 124.90 -8.60 3.50e+00 8.16e-02 6.03e+00 angle pdb=" CG MET A 927 " pdb=" SD MET A 927 " pdb=" CE MET A 927 " ideal model delta sigma weight residual 100.90 106.08 -5.18 2.20e+00 2.07e-01 5.55e+00 ... (remaining 13423 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.17: 5358 17.17 - 34.34: 349 34.34 - 51.51: 60 51.51 - 68.69: 4 68.69 - 85.86: 7 Dihedral angle restraints: 5778 sinusoidal: 1716 harmonic: 4062 Sorted by residual: dihedral pdb=" CA PHE B 57 " pdb=" C PHE B 57 " pdb=" N LEU B 58 " pdb=" CA LEU B 58 " ideal model delta harmonic sigma weight residual 180.00 162.10 17.90 0 5.00e+00 4.00e-02 1.28e+01 dihedral pdb=" CA THR B 937 " pdb=" C THR B 937 " pdb=" N LYS B 938 " pdb=" CA LYS B 938 " ideal model delta harmonic sigma weight residual 180.00 162.14 17.86 0 5.00e+00 4.00e-02 1.28e+01 dihedral pdb=" CA PHE A1076 " pdb=" C PHE A1076 " pdb=" N HIS A1077 " pdb=" CA HIS A1077 " ideal model delta harmonic sigma weight residual 180.00 -163.86 -16.14 0 5.00e+00 4.00e-02 1.04e+01 ... (remaining 5775 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.028: 931 0.028 - 0.057: 421 0.057 - 0.085: 120 0.085 - 0.113: 125 0.113 - 0.141: 37 Chirality restraints: 1634 Sorted by residual: chirality pdb=" CA ASN B 137 " pdb=" N ASN B 137 " pdb=" C ASN B 137 " pdb=" CB ASN B 137 " both_signs ideal model delta sigma weight residual False 2.51 2.37 0.14 2.00e-01 2.50e+01 5.00e-01 chirality pdb=" CG LEU A 89 " pdb=" CB LEU A 89 " pdb=" CD1 LEU A 89 " pdb=" CD2 LEU A 89 " both_signs ideal model delta sigma weight residual False -2.59 -2.45 -0.14 2.00e-01 2.50e+01 4.73e-01 chirality pdb=" CA ILE A 959 " pdb=" N ILE A 959 " pdb=" C ILE A 959 " pdb=" CB ILE A 959 " both_signs ideal model delta sigma weight residual False 2.43 2.57 -0.13 2.00e-01 2.50e+01 4.37e-01 ... (remaining 1631 not shown) Planarity restraints: 1739 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C HIS B 146 " -0.028 5.00e-02 4.00e+02 4.24e-02 2.87e+00 pdb=" N PRO B 147 " 0.073 5.00e-02 4.00e+02 pdb=" CA PRO B 147 " -0.022 5.00e-02 4.00e+02 pdb=" CD PRO B 147 " -0.023 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASP B 189 " -0.027 5.00e-02 4.00e+02 4.05e-02 2.62e+00 pdb=" N PRO B 190 " 0.070 5.00e-02 4.00e+02 pdb=" CA PRO B 190 " -0.021 5.00e-02 4.00e+02 pdb=" CD PRO B 190 " -0.022 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASP A 125 " -0.026 5.00e-02 4.00e+02 4.04e-02 2.62e+00 pdb=" N PRO A 126 " 0.070 5.00e-02 4.00e+02 pdb=" CA PRO A 126 " -0.021 5.00e-02 4.00e+02 pdb=" CD PRO A 126 " -0.023 5.00e-02 4.00e+02 ... (remaining 1736 not shown) Histogram of nonbonded interaction distances: 2.17 - 2.71: 372 2.71 - 3.26: 9380 3.26 - 3.81: 14974 3.81 - 4.35: 17457 4.35 - 4.90: 29919 Nonbonded interactions: 72102 Sorted by model distance: nonbonded pdb=" OG SER B 136 " pdb=" OD1 ASN B 138 " model vdw 2.166 2.440 nonbonded pdb=" O LEU A1093 " pdb=" OG SER A1096 " model vdw 2.194 2.440 nonbonded pdb=" NH1 ARG B 980 " pdb=" O LEU B 981 " model vdw 2.227 2.520 nonbonded pdb=" NH2 ARG B 18 " pdb=" OG SER A 720 " model vdw 2.228 2.520 nonbonded pdb=" OG SER A 196 " pdb=" OE1 GLU A 199 " model vdw 2.233 2.440 ... (remaining 72097 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.170 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: 0.010 Extract box with map and model: 5.950 Check model and map are aligned: 0.060 Set scattering table: 0.090 Process input model: 31.760 Find NCS groups from input model: 0.310 Set up NCS constraints: 0.050 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.680 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 42.080 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6568 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 : 0.003 0.034 9837 Z= 0.174 Angle : 0.577 8.596 13428 Z= 0.312 Chirality : 0.045 0.141 1634 Planarity : 0.004 0.047 1739 Dihedral : 12.193 85.857 3142 Min Nonbonded Distance : 2.166 Molprobity Statistics. All-atom Clashscore : 13.13 Ramachandran Plot: Outliers : 0.22 % Allowed : 6.77 % Favored : 93.01 % Rotamer: Outliers : 0.00 % Allowed : 0.50 % Favored : 99.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.46 (0.22), residues: 1373 helix: -0.60 (0.69), residues: 60 sheet: -1.40 (0.23), residues: 514 loop : -1.90 (0.21), residues: 799 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP A1073 HIS 0.004 0.001 HIS A1070 PHE 0.011 0.001 PHE A 829 TYR 0.015 0.001 TYR A 3 ARG 0.008 0.000 ARG B1015 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2746 Ramachandran restraints generated. 1373 Oldfield, 0 Emsley, 1373 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2746 Ramachandran restraints generated. 1373 Oldfield, 0 Emsley, 1373 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 106 residues out of total 1234 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 106 time to evaluate : 1.182 Fit side-chains revert: symmetry clash REVERT: B 896 ASP cc_start: 0.8282 (t70) cc_final: 0.8059 (t0) REVERT: A 326 SER cc_start: 0.8200 (t) cc_final: 0.7584 (p) outliers start: 0 outliers final: 0 residues processed: 106 average time/residue: 0.1983 time to fit residues: 31.1366 Evaluate side-chains 80 residues out of total 1234 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 80 time to evaluate : 1.320 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 140 random chunks: chunk 118 optimal weight: 0.8980 chunk 106 optimal weight: 1.9990 chunk 58 optimal weight: 2.9990 chunk 36 optimal weight: 5.9990 chunk 71 optimal weight: 8.9990 chunk 56 optimal weight: 8.9990 chunk 109 optimal weight: 2.9990 chunk 42 optimal weight: 5.9990 chunk 66 optimal weight: 4.9990 chunk 81 optimal weight: 50.0000 chunk 127 optimal weight: 20.0000 overall best weight: 2.7788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 104 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 126 HIS B 150 GLN A 4 ASN ** A 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 156 ASN ** A 370 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 852 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1009 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1034 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6678 moved from start: 0.1475 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.049 9837 Z= 0.307 Angle : 0.629 6.979 13428 Z= 0.330 Chirality : 0.047 0.158 1634 Planarity : 0.005 0.050 1739 Dihedral : 4.496 19.622 1469 Min Nonbonded Distance : 2.151 Molprobity Statistics. All-atom Clashscore : 18.04 Ramachandran Plot: Outliers : 0.22 % Allowed : 8.23 % Favored : 91.55 % Rotamer: Outliers : 1.36 % Allowed : 10.52 % Favored : 88.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.64 (0.22), residues: 1373 helix: -0.41 (0.67), residues: 68 sheet: -1.47 (0.22), residues: 540 loop : -2.11 (0.21), residues: 765 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP A1047 HIS 0.006 0.001 HIS A 711 PHE 0.016 0.002 PHE B 907 TYR 0.021 0.002 TYR A 3 ARG 0.006 0.001 ARG B 95 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2746 Ramachandran restraints generated. 1373 Oldfield, 0 Emsley, 1373 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2746 Ramachandran restraints generated. 1373 Oldfield, 0 Emsley, 1373 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 97 residues out of total 1234 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 86 time to evaluate : 1.170 Fit side-chains revert: symmetry clash REVERT: B 896 ASP cc_start: 0.8211 (t70) cc_final: 0.7940 (t0) REVERT: B 938 LYS cc_start: 0.7494 (mttt) cc_final: 0.7001 (mttt) outliers start: 11 outliers final: 8 residues processed: 93 average time/residue: 0.2199 time to fit residues: 30.5955 Evaluate side-chains 84 residues out of total 1234 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 76 time to evaluate : 1.149 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 102 THR Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 151 LEU Chi-restraints excluded: chain A residue 39 LEU Chi-restraints excluded: chain A residue 156 ASN Chi-restraints excluded: chain A residue 259 VAL Chi-restraints excluded: chain A residue 260 CYS Chi-restraints excluded: chain A residue 872 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 140 random chunks: chunk 70 optimal weight: 0.1980 chunk 39 optimal weight: 4.9990 chunk 105 optimal weight: 5.9990 chunk 86 optimal weight: 50.0000 chunk 35 optimal weight: 4.9990 chunk 127 optimal weight: 20.0000 chunk 137 optimal weight: 1.9990 chunk 113 optimal weight: 5.9990 chunk 126 optimal weight: 5.9990 chunk 43 optimal weight: 0.5980 chunk 102 optimal weight: 50.0000 overall best weight: 2.5586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 126 HIS ** A 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 156 ASN ** A 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 370 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 852 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6708 moved from start: 0.1851 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 9837 Z= 0.281 Angle : 0.601 7.417 13428 Z= 0.315 Chirality : 0.046 0.157 1634 Planarity : 0.004 0.052 1739 Dihedral : 4.476 20.233 1469 Min Nonbonded Distance : 2.148 Molprobity Statistics. All-atom Clashscore : 16.50 Ramachandran Plot: Outliers : 0.15 % Allowed : 7.94 % Favored : 91.92 % Rotamer: Outliers : 1.98 % Allowed : 14.11 % Favored : 83.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.80 (0.22), residues: 1373 helix: -0.74 (0.64), residues: 75 sheet: -1.64 (0.22), residues: 544 loop : -2.15 (0.21), residues: 754 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP A1047 HIS 0.005 0.001 HIS A 711 PHE 0.019 0.002 PHE A 155 TYR 0.019 0.002 TYR A 3 ARG 0.003 0.001 ARG A 158 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2746 Ramachandran restraints generated. 1373 Oldfield, 0 Emsley, 1373 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2746 Ramachandran restraints generated. 1373 Oldfield, 0 Emsley, 1373 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 96 residues out of total 1234 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 80 time to evaluate : 0.960 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 938 LYS cc_start: 0.7597 (mttt) cc_final: 0.7094 (mttt) REVERT: A 914 LEU cc_start: 0.7816 (OUTLIER) cc_final: 0.7342 (mp) outliers start: 16 outliers final: 8 residues processed: 89 average time/residue: 0.2005 time to fit residues: 26.4716 Evaluate side-chains 85 residues out of total 1234 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 76 time to evaluate : 1.188 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 102 THR Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 151 LEU Chi-restraints excluded: chain B residue 885 GLN Chi-restraints excluded: chain A residue 39 LEU Chi-restraints excluded: chain A residue 259 VAL Chi-restraints excluded: chain A residue 260 CYS Chi-restraints excluded: chain A residue 872 SER Chi-restraints excluded: chain A residue 914 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 140 random chunks: chunk 125 optimal weight: 2.9990 chunk 95 optimal weight: 0.0020 chunk 66 optimal weight: 4.9990 chunk 14 optimal weight: 2.9990 chunk 60 optimal weight: 3.9990 chunk 85 optimal weight: 20.0000 chunk 127 optimal weight: 20.0000 chunk 135 optimal weight: 0.7980 chunk 121 optimal weight: 7.9990 chunk 36 optimal weight: 3.9990 chunk 112 optimal weight: 0.0770 overall best weight: 1.3750 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 150 GLN A 4 ASN A 156 ASN ** A 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 370 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 852 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1059 ASN A1070 HIS Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6662 moved from start: 0.2014 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 9837 Z= 0.189 Angle : 0.557 12.386 13428 Z= 0.287 Chirality : 0.045 0.187 1634 Planarity : 0.004 0.050 1739 Dihedral : 4.221 18.379 1469 Min Nonbonded Distance : 2.176 Molprobity Statistics. All-atom Clashscore : 13.46 Ramachandran Plot: Outliers : 0.15 % Allowed : 7.14 % Favored : 92.72 % Rotamer: Outliers : 1.86 % Allowed : 15.72 % Favored : 82.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.67 (0.22), residues: 1373 helix: -0.60 (0.64), residues: 75 sheet: -1.53 (0.22), residues: 544 loop : -2.09 (0.21), residues: 754 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP B 865 HIS 0.004 0.001 HIS A 711 PHE 0.016 0.001 PHE B 61 TYR 0.015 0.001 TYR A 3 ARG 0.004 0.000 ARG B1015 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2746 Ramachandran restraints generated. 1373 Oldfield, 0 Emsley, 1373 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2746 Ramachandran restraints generated. 1373 Oldfield, 0 Emsley, 1373 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 101 residues out of total 1234 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 86 time to evaluate : 1.173 Fit side-chains revert: symmetry clash REVERT: B 938 LYS cc_start: 0.7544 (mttt) cc_final: 0.6934 (mttt) outliers start: 15 outliers final: 9 residues processed: 94 average time/residue: 0.2063 time to fit residues: 28.6131 Evaluate side-chains 87 residues out of total 1234 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 78 time to evaluate : 1.134 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 77 ILE Chi-restraints excluded: chain B residue 102 THR Chi-restraints excluded: chain B residue 138 ASN Chi-restraints excluded: chain B residue 151 LEU Chi-restraints excluded: chain A residue 156 ASN Chi-restraints excluded: chain A residue 167 VAL Chi-restraints excluded: chain A residue 259 VAL Chi-restraints excluded: chain A residue 872 SER Chi-restraints excluded: chain A residue 881 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 140 random chunks: chunk 76 optimal weight: 50.0000 chunk 1 optimal weight: 0.2980 chunk 100 optimal weight: 50.0000 chunk 55 optimal weight: 0.0970 chunk 115 optimal weight: 9.9990 chunk 93 optimal weight: 50.0000 chunk 0 optimal weight: 2.9990 chunk 69 optimal weight: 0.7980 chunk 121 optimal weight: 9.9990 chunk 34 optimal weight: 20.0000 chunk 45 optimal weight: 4.9990 overall best weight: 1.8382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 150 GLN B 885 GLN ** A 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 370 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 852 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6684 moved from start: 0.2205 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 9837 Z= 0.224 Angle : 0.579 13.692 13428 Z= 0.297 Chirality : 0.045 0.169 1634 Planarity : 0.004 0.048 1739 Dihedral : 4.237 18.959 1469 Min Nonbonded Distance : 2.179 Molprobity Statistics. All-atom Clashscore : 14.57 Ramachandran Plot: Outliers : 0.15 % Allowed : 8.08 % Favored : 91.77 % Rotamer: Outliers : 2.85 % Allowed : 16.83 % Favored : 80.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.65 (0.21), residues: 1373 helix: -0.65 (0.64), residues: 75 sheet: -1.52 (0.22), residues: 527 loop : -2.06 (0.21), residues: 771 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP A1047 HIS 0.004 0.001 HIS A 240 PHE 0.015 0.002 PHE A 829 TYR 0.015 0.001 TYR A 3 ARG 0.002 0.000 ARG B1015 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2746 Ramachandran restraints generated. 1373 Oldfield, 0 Emsley, 1373 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2746 Ramachandran restraints generated. 1373 Oldfield, 0 Emsley, 1373 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 105 residues out of total 1234 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 82 time to evaluate : 1.181 Fit side-chains revert: symmetry clash REVERT: B 938 LYS cc_start: 0.7504 (mttt) cc_final: 0.7151 (mttt) REVERT: A 914 LEU cc_start: 0.7848 (OUTLIER) cc_final: 0.7382 (mp) outliers start: 23 outliers final: 14 residues processed: 96 average time/residue: 0.2029 time to fit residues: 28.9239 Evaluate side-chains 95 residues out of total 1234 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 80 time to evaluate : 1.136 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 77 ILE Chi-restraints excluded: chain B residue 102 THR Chi-restraints excluded: chain B residue 138 ASN Chi-restraints excluded: chain B residue 151 LEU Chi-restraints excluded: chain B residue 863 GLN Chi-restraints excluded: chain B residue 885 GLN Chi-restraints excluded: chain A residue 39 LEU Chi-restraints excluded: chain A residue 167 VAL Chi-restraints excluded: chain A residue 178 ILE Chi-restraints excluded: chain A residue 259 VAL Chi-restraints excluded: chain A residue 348 VAL Chi-restraints excluded: chain A residue 872 SER Chi-restraints excluded: chain A residue 881 LEU Chi-restraints excluded: chain A residue 914 LEU Chi-restraints excluded: chain A residue 1108 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 140 random chunks: chunk 121 optimal weight: 3.9990 chunk 26 optimal weight: 5.9990 chunk 79 optimal weight: 8.9990 chunk 33 optimal weight: 4.9990 chunk 135 optimal weight: 0.9980 chunk 112 optimal weight: 9.9990 chunk 62 optimal weight: 0.9980 chunk 11 optimal weight: 6.9990 chunk 44 optimal weight: 2.9990 chunk 71 optimal weight: 6.9990 chunk 130 optimal weight: 7.9990 overall best weight: 2.7986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 885 GLN B 886 ASN A 4 ASN ** A 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 156 ASN ** A 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 370 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 852 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 993 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6742 moved from start: 0.2542 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.051 9837 Z= 0.302 Angle : 0.635 13.013 13428 Z= 0.325 Chirality : 0.047 0.160 1634 Planarity : 0.004 0.050 1739 Dihedral : 4.520 20.633 1469 Min Nonbonded Distance : 2.137 Molprobity Statistics. All-atom Clashscore : 16.72 Ramachandran Plot: Outliers : 0.15 % Allowed : 9.32 % Favored : 90.53 % Rotamer: Outliers : 3.47 % Allowed : 16.96 % Favored : 79.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.85 (0.21), residues: 1373 helix: -1.01 (0.61), residues: 78 sheet: -1.57 (0.21), residues: 547 loop : -2.25 (0.21), residues: 748 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP A1047 HIS 0.005 0.001 HIS A 240 PHE 0.021 0.002 PHE A 829 TYR 0.015 0.002 TYR A 3 ARG 0.004 0.001 ARG B 21 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2746 Ramachandran restraints generated. 1373 Oldfield, 0 Emsley, 1373 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2746 Ramachandran restraints generated. 1373 Oldfield, 0 Emsley, 1373 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 104 residues out of total 1234 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 76 time to evaluate : 1.048 Fit side-chains revert: symmetry clash REVERT: B 938 LYS cc_start: 0.7557 (mttt) cc_final: 0.7144 (mttt) REVERT: A 914 LEU cc_start: 0.7904 (OUTLIER) cc_final: 0.7475 (mp) outliers start: 28 outliers final: 18 residues processed: 95 average time/residue: 0.2003 time to fit residues: 28.1820 Evaluate side-chains 95 residues out of total 1234 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 76 time to evaluate : 1.286 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 77 ILE Chi-restraints excluded: chain B residue 102 THR Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 138 ASN Chi-restraints excluded: chain B residue 151 LEU Chi-restraints excluded: chain B residue 863 GLN Chi-restraints excluded: chain B residue 885 GLN Chi-restraints excluded: chain A residue 39 LEU Chi-restraints excluded: chain A residue 130 MET Chi-restraints excluded: chain A residue 156 ASN Chi-restraints excluded: chain A residue 167 VAL Chi-restraints excluded: chain A residue 178 ILE Chi-restraints excluded: chain A residue 259 VAL Chi-restraints excluded: chain A residue 348 VAL Chi-restraints excluded: chain A residue 872 SER Chi-restraints excluded: chain A residue 881 LEU Chi-restraints excluded: chain A residue 914 LEU Chi-restraints excluded: chain A residue 922 LEU Chi-restraints excluded: chain A residue 1108 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 140 random chunks: chunk 15 optimal weight: 0.0470 chunk 77 optimal weight: 40.0000 chunk 98 optimal weight: 50.0000 chunk 76 optimal weight: 9.9990 chunk 114 optimal weight: 7.9990 chunk 75 optimal weight: 50.0000 chunk 134 optimal weight: 0.0070 chunk 84 optimal weight: 10.0000 chunk 82 optimal weight: 30.0000 chunk 62 optimal weight: 4.9990 chunk 83 optimal weight: 20.0000 overall best weight: 4.6102 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 104 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 370 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 790 ASN A 852 GLN ** A 993 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6828 moved from start: 0.3062 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.074 9837 Z= 0.462 Angle : 0.745 12.091 13428 Z= 0.388 Chirality : 0.049 0.175 1634 Planarity : 0.006 0.066 1739 Dihedral : 5.158 25.946 1469 Min Nonbonded Distance : 2.073 Molprobity Statistics. All-atom Clashscore : 22.57 Ramachandran Plot: Outliers : 0.15 % Allowed : 11.87 % Favored : 87.98 % Rotamer: Outliers : 4.33 % Allowed : 17.95 % Favored : 77.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.20 (0.21), residues: 1373 helix: -1.50 (0.59), residues: 78 sheet: -1.82 (0.22), residues: 529 loop : -2.45 (0.20), residues: 766 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP A1047 HIS 0.010 0.002 HIS A1070 PHE 0.028 0.002 PHE A 829 TYR 0.023 0.003 TYR A 812 ARG 0.006 0.001 ARG B 18 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2746 Ramachandran restraints generated. 1373 Oldfield, 0 Emsley, 1373 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2746 Ramachandran restraints generated. 1373 Oldfield, 0 Emsley, 1373 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 110 residues out of total 1234 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 75 time to evaluate : 1.178 Fit side-chains revert: symmetry clash REVERT: B 77 ILE cc_start: 0.5805 (OUTLIER) cc_final: 0.5029 (mp) REVERT: B 938 LYS cc_start: 0.7532 (mttt) cc_final: 0.7097 (mttt) REVERT: A 723 LYS cc_start: 0.5243 (mttm) cc_final: 0.4745 (mttm) REVERT: A 914 LEU cc_start: 0.7980 (OUTLIER) cc_final: 0.7536 (mp) outliers start: 35 outliers final: 26 residues processed: 102 average time/residue: 0.1957 time to fit residues: 30.3107 Evaluate side-chains 101 residues out of total 1234 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 73 time to evaluate : 1.289 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 57 PHE Chi-restraints excluded: chain B residue 77 ILE Chi-restraints excluded: chain B residue 102 THR Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 138 ASN Chi-restraints excluded: chain B residue 151 LEU Chi-restraints excluded: chain B residue 863 GLN Chi-restraints excluded: chain B residue 885 GLN Chi-restraints excluded: chain B residue 1024 LEU Chi-restraints excluded: chain A residue 39 LEU Chi-restraints excluded: chain A residue 118 THR Chi-restraints excluded: chain A residue 167 VAL Chi-restraints excluded: chain A residue 178 ILE Chi-restraints excluded: chain A residue 252 ILE Chi-restraints excluded: chain A residue 259 VAL Chi-restraints excluded: chain A residue 260 CYS Chi-restraints excluded: chain A residue 338 VAL Chi-restraints excluded: chain A residue 348 VAL Chi-restraints excluded: chain A residue 366 ASP Chi-restraints excluded: chain A residue 367 LEU Chi-restraints excluded: chain A residue 826 ASN Chi-restraints excluded: chain A residue 872 SER Chi-restraints excluded: chain A residue 881 LEU Chi-restraints excluded: chain A residue 914 LEU Chi-restraints excluded: chain A residue 922 LEU Chi-restraints excluded: chain A residue 954 MET Chi-restraints excluded: chain A residue 1028 VAL Chi-restraints excluded: chain A residue 1056 ASN Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 140 random chunks: chunk 53 optimal weight: 2.9990 chunk 80 optimal weight: 50.0000 chunk 40 optimal weight: 0.9990 chunk 26 optimal weight: 3.9990 chunk 85 optimal weight: 3.9990 chunk 91 optimal weight: 6.9990 chunk 66 optimal weight: 2.9990 chunk 12 optimal weight: 8.9990 chunk 106 optimal weight: 1.9990 chunk 122 optimal weight: 0.7980 chunk 129 optimal weight: 1.9990 overall best weight: 1.7588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 150 GLN B 885 GLN ** A 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 370 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 993 GLN A1059 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6740 moved from start: 0.2969 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 9837 Z= 0.232 Angle : 0.629 12.070 13428 Z= 0.318 Chirality : 0.047 0.216 1634 Planarity : 0.004 0.063 1739 Dihedral : 4.708 22.819 1469 Min Nonbonded Distance : 2.137 Molprobity Statistics. All-atom Clashscore : 15.89 Ramachandran Plot: Outliers : 0.15 % Allowed : 8.23 % Favored : 91.62 % Rotamer: Outliers : 2.97 % Allowed : 20.42 % Favored : 76.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.02 (0.21), residues: 1373 helix: -1.34 (0.59), residues: 78 sheet: -1.73 (0.22), residues: 530 loop : -2.30 (0.20), residues: 765 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP B 865 HIS 0.012 0.001 HIS A1070 PHE 0.017 0.002 PHE A 829 TYR 0.013 0.001 TYR A1048 ARG 0.006 0.000 ARG B1015 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2746 Ramachandran restraints generated. 1373 Oldfield, 0 Emsley, 1373 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2746 Ramachandran restraints generated. 1373 Oldfield, 0 Emsley, 1373 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 103 residues out of total 1234 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 79 time to evaluate : 1.113 Fit side-chains revert: symmetry clash REVERT: B 938 LYS cc_start: 0.7537 (mttt) cc_final: 0.7076 (mttt) REVERT: A 914 LEU cc_start: 0.7899 (OUTLIER) cc_final: 0.7549 (mp) outliers start: 24 outliers final: 17 residues processed: 95 average time/residue: 0.2032 time to fit residues: 28.5636 Evaluate side-chains 92 residues out of total 1234 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 74 time to evaluate : 1.246 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 57 PHE Chi-restraints excluded: chain B residue 102 THR Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 138 ASN Chi-restraints excluded: chain B residue 151 LEU Chi-restraints excluded: chain B residue 863 GLN Chi-restraints excluded: chain B residue 885 GLN Chi-restraints excluded: chain A residue 39 LEU Chi-restraints excluded: chain A residue 118 THR Chi-restraints excluded: chain A residue 167 VAL Chi-restraints excluded: chain A residue 178 ILE Chi-restraints excluded: chain A residue 259 VAL Chi-restraints excluded: chain A residue 348 VAL Chi-restraints excluded: chain A residue 366 ASP Chi-restraints excluded: chain A residue 872 SER Chi-restraints excluded: chain A residue 914 LEU Chi-restraints excluded: chain A residue 922 LEU Chi-restraints excluded: chain A residue 954 MET Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 140 random chunks: chunk 117 optimal weight: 0.8980 chunk 125 optimal weight: 5.9990 chunk 129 optimal weight: 0.8980 chunk 75 optimal weight: 50.0000 chunk 54 optimal weight: 0.9990 chunk 98 optimal weight: 50.0000 chunk 38 optimal weight: 5.9990 chunk 113 optimal weight: 0.9990 chunk 118 optimal weight: 4.9990 chunk 82 optimal weight: 0.0870 chunk 132 optimal weight: 9.9990 overall best weight: 0.7762 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 885 GLN ** A 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 370 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 852 GLN A1059 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6670 moved from start: 0.2975 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 9837 Z= 0.171 Angle : 0.604 12.199 13428 Z= 0.302 Chirality : 0.046 0.194 1634 Planarity : 0.004 0.055 1739 Dihedral : 4.357 19.120 1469 Min Nonbonded Distance : 2.193 Molprobity Statistics. All-atom Clashscore : 14.02 Ramachandran Plot: Outliers : 0.15 % Allowed : 7.72 % Favored : 92.13 % Rotamer: Outliers : 1.98 % Allowed : 21.29 % Favored : 76.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.76 (0.21), residues: 1373 helix: -0.94 (0.61), residues: 74 sheet: -1.54 (0.22), residues: 524 loop : -2.16 (0.21), residues: 775 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP B 865 HIS 0.012 0.001 HIS A1070 PHE 0.017 0.001 PHE B 162 TYR 0.012 0.001 TYR A1048 ARG 0.006 0.000 ARG B1015 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2746 Ramachandran restraints generated. 1373 Oldfield, 0 Emsley, 1373 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2746 Ramachandran restraints generated. 1373 Oldfield, 0 Emsley, 1373 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 102 residues out of total 1234 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 86 time to evaluate : 1.089 Fit side-chains revert: symmetry clash REVERT: B 16 ARG cc_start: 0.7769 (mmp-170) cc_final: 0.7324 (mmm160) REVERT: B 23 MET cc_start: 0.4370 (mmp) cc_final: 0.3059 (mmp) REVERT: B 194 TYR cc_start: 0.7533 (m-10) cc_final: 0.6465 (m-80) REVERT: B 938 LYS cc_start: 0.7516 (mttt) cc_final: 0.7146 (mttt) REVERT: A 723 LYS cc_start: 0.5325 (mttm) cc_final: 0.4936 (mttm) REVERT: A 835 MET cc_start: 0.6414 (ppp) cc_final: 0.6195 (ppp) outliers start: 16 outliers final: 15 residues processed: 96 average time/residue: 0.2042 time to fit residues: 28.8139 Evaluate side-chains 96 residues out of total 1234 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 81 time to evaluate : 1.130 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 57 PHE Chi-restraints excluded: chain B residue 102 THR Chi-restraints excluded: chain B residue 138 ASN Chi-restraints excluded: chain B residue 151 LEU Chi-restraints excluded: chain B residue 863 GLN Chi-restraints excluded: chain B residue 885 GLN Chi-restraints excluded: chain A residue 167 VAL Chi-restraints excluded: chain A residue 178 ILE Chi-restraints excluded: chain A residue 259 VAL Chi-restraints excluded: chain A residue 348 VAL Chi-restraints excluded: chain A residue 881 LEU Chi-restraints excluded: chain A residue 922 LEU Chi-restraints excluded: chain A residue 954 MET Chi-restraints excluded: chain A residue 1056 ASN Chi-restraints excluded: chain A residue 1073 TRP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 140 random chunks: chunk 81 optimal weight: 20.0000 chunk 63 optimal weight: 0.0970 chunk 92 optimal weight: 50.0000 chunk 139 optimal weight: 0.5980 chunk 128 optimal weight: 9.9990 chunk 111 optimal weight: 5.9990 chunk 11 optimal weight: 8.9990 chunk 85 optimal weight: 20.0000 chunk 68 optimal weight: 0.9980 chunk 88 optimal weight: 50.0000 chunk 118 optimal weight: 3.9990 overall best weight: 2.3382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 885 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 370 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 852 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6740 moved from start: 0.3131 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 9837 Z= 0.265 Angle : 0.632 11.052 13428 Z= 0.319 Chirality : 0.047 0.205 1634 Planarity : 0.004 0.060 1739 Dihedral : 4.479 20.345 1469 Min Nonbonded Distance : 2.136 Molprobity Statistics. All-atom Clashscore : 16.33 Ramachandran Plot: Outliers : 0.15 % Allowed : 9.25 % Favored : 90.60 % Rotamer: Outliers : 2.48 % Allowed : 21.29 % Favored : 76.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.85 (0.21), residues: 1373 helix: -1.22 (0.61), residues: 78 sheet: -1.51 (0.22), residues: 532 loop : -2.28 (0.21), residues: 763 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP B 865 HIS 0.010 0.001 HIS A1070 PHE 0.018 0.002 PHE A 829 TYR 0.013 0.002 TYR B 936 ARG 0.004 0.000 ARG B1015 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2746 Ramachandran restraints generated. 1373 Oldfield, 0 Emsley, 1373 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2746 Ramachandran restraints generated. 1373 Oldfield, 0 Emsley, 1373 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 93 residues out of total 1234 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 73 time to evaluate : 1.086 Fit side-chains revert: symmetry clash REVERT: B 23 MET cc_start: 0.4358 (mmp) cc_final: 0.3047 (mmp) REVERT: B 938 LYS cc_start: 0.7581 (mttt) cc_final: 0.7197 (mttt) outliers start: 20 outliers final: 18 residues processed: 86 average time/residue: 0.2296 time to fit residues: 29.0195 Evaluate side-chains 90 residues out of total 1234 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 72 time to evaluate : 1.200 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 57 PHE Chi-restraints excluded: chain B residue 102 THR Chi-restraints excluded: chain B residue 138 ASN Chi-restraints excluded: chain B residue 151 LEU Chi-restraints excluded: chain B residue 863 GLN Chi-restraints excluded: chain B residue 885 GLN Chi-restraints excluded: chain A residue 130 MET Chi-restraints excluded: chain A residue 167 VAL Chi-restraints excluded: chain A residue 178 ILE Chi-restraints excluded: chain A residue 192 THR Chi-restraints excluded: chain A residue 259 VAL Chi-restraints excluded: chain A residue 338 VAL Chi-restraints excluded: chain A residue 348 VAL Chi-restraints excluded: chain A residue 881 LEU Chi-restraints excluded: chain A residue 922 LEU Chi-restraints excluded: chain A residue 954 MET Chi-restraints excluded: chain A residue 1056 ASN Chi-restraints excluded: chain A residue 1073 TRP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 140 random chunks: chunk 34 optimal weight: 10.0000 chunk 102 optimal weight: 0.9980 chunk 16 optimal weight: 9.9990 chunk 30 optimal weight: 9.9990 chunk 111 optimal weight: 10.0000 chunk 46 optimal weight: 0.0370 chunk 114 optimal weight: 1.9990 chunk 14 optimal weight: 1.9990 chunk 20 optimal weight: 3.9990 chunk 97 optimal weight: 30.0000 chunk 6 optimal weight: 10.0000 overall best weight: 1.8064 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 885 GLN ** A 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 370 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 852 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4318 r_free = 0.4318 target = 0.117863 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 58)----------------| | r_work = 0.3942 r_free = 0.3942 target = 0.097363 restraints weight = 39270.508| |-----------------------------------------------------------------------------| r_work (start): 0.3965 rms_B_bonded: 4.96 r_work (final): 0.3965 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6879 moved from start: 0.3192 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 9837 Z= 0.224 Angle : 0.619 10.451 13428 Z= 0.309 Chirality : 0.046 0.197 1634 Planarity : 0.004 0.059 1739 Dihedral : 4.421 19.812 1469 Min Nonbonded Distance : 2.145 Molprobity Statistics. All-atom Clashscore : 15.84 Ramachandran Plot: Outliers : 0.15 % Allowed : 8.45 % Favored : 91.41 % Rotamer: Outliers : 2.72 % Allowed : 20.79 % Favored : 76.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.82 (0.21), residues: 1373 helix: -1.19 (0.61), residues: 78 sheet: -1.50 (0.22), residues: 527 loop : -2.25 (0.20), residues: 768 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP B 865 HIS 0.010 0.001 HIS A1070 PHE 0.016 0.002 PHE B 162 TYR 0.012 0.001 TYR B 194 ARG 0.004 0.000 ARG B1015 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2123.83 seconds wall clock time: 39 minutes 36.88 seconds (2376.88 seconds total)