Starting phenix.real_space_refine on Sat Jan 18 14:57:07 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9asq_43823/01_2025/9asq_43823.cif Found real_map, /net/cci-nas-00/data/ceres_data/9asq_43823/01_2025/9asq_43823.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.0 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/9asq_43823/01_2025/9asq_43823.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9asq_43823/01_2025/9asq_43823.map" model { file = "/net/cci-nas-00/data/ceres_data/9asq_43823/01_2025/9asq_43823.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9asq_43823/01_2025/9asq_43823.cif" } resolution = 3.0 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= 0.010 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 7 Type Number sf(0) Gaussians Ca 2 9.91 5 Zn 2 6.06 5 P 100 5.49 5 S 64 5.16 5 C 7440 2.51 5 N 2181 2.21 5 O 2570 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 10 residue(s): 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/chem_data/mon_lib" Total number of atoms: 12359 Number of models: 1 Model: "" Number of chains: 7 Chain: "A" Number of atoms: 7499 Number of conformers: 1 Conformer: "" Number of residues, atoms: 916, 7499 Classifications: {'peptide': 916} Link IDs: {'PTRANS': 52, 'TRANS': 863} Chain breaks: 1 Chain: "B" Number of atoms: 1893 Number of conformers: 1 Conformer: "" Number of residues, atoms: 236, 1893 Classifications: {'peptide': 236} Link IDs: {'PTRANS': 9, 'TRANS': 226} Chain breaks: 3 Chain: "C" Number of atoms: 203 Number of conformers: 1 Conformer: "" Number of residues, atoms: 24, 203 Classifications: {'peptide': 24} Link IDs: {'PTRANS': 1, 'TRANS': 22} Chain: "E" Number of atoms: 2124 Number of conformers: 1 Conformer: "" Number of residues, atoms: 100, 2124 Classifications: {'RNA': 100} Modifications used: {'rna2p_pur': 7, 'rna2p_pyr': 11, 'rna3p_pur': 43, 'rna3p_pyr': 39} Link IDs: {'rna2p': 17, 'rna3p': 82} Chain breaks: 2 Chain: "H" Number of atoms: 634 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 634 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 4, 'TRANS': 76} Chain: "A" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Unusual residues: {' CA': 2, ' ZN': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Chain: "E" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 943 SG CYS A 561 43.251 80.565 45.819 1.00172.12 S ATOM 1901 SG CYS A 676 40.237 78.211 46.106 1.00178.36 S ATOM 751 SG CYS A 536 24.714 61.390 60.880 1.00181.72 S ATOM 766 SG CYS A 538 24.343 60.178 64.537 1.00190.39 S Time building chain proxies: 9.15, per 1000 atoms: 0.74 Number of scatterers: 12359 At special positions: 0 Unit cell: (87.312, 102.72, 193.456, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) Zn 2 29.99 Ca 2 19.99 S 64 16.00 P 100 15.00 O 2570 8.00 N 2181 7.00 C 7440 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: 3.06 Conformation dependent library (CDL) restraints added in 1.5 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN A1401 " pdb="ZN ZN A1401 " - pdb=" NE2 HIS A 609 " pdb="ZN ZN A1401 " - pdb=" NE2 HIS A 680 " pdb="ZN ZN A1401 " - pdb=" SG CYS A 676 " pdb="ZN ZN A1401 " - pdb=" SG CYS A 561 " pdb=" ZN A1402 " pdb="ZN ZN A1402 " - pdb=" NE2 HIS A1026 " pdb="ZN ZN A1402 " - pdb=" NE2 HIS A 549 " pdb="ZN ZN A1402 " - pdb=" SG CYS A 536 " pdb="ZN ZN A1402 " - pdb=" SG CYS A 538 " Number of angles added : 4 2482 Ramachandran restraints generated. 1241 Oldfield, 0 Emsley, 1241 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2380 Finding SS restraints... Secondary structure from input PDB file: 52 helices and 9 sheets defined 53.5% alpha, 12.3% beta 35 base pairs and 52 stacking pairs defined. Time for finding SS restraints: 4.31 Creating SS restraints... Processing helix chain 'A' and resid 438 through 453 removed outlier: 3.612A pdb=" N ARG A 442 " --> pdb=" O THR A 438 " (cutoff:3.500A) Processing helix chain 'A' and resid 454 through 463 removed outlier: 3.580A pdb=" N ALA A 462 " --> pdb=" O LYS A 458 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N ARG A 463 " --> pdb=" O ALA A 459 " (cutoff:3.500A) Processing helix chain 'A' and resid 504 through 512 Processing helix chain 'A' and resid 541 through 545 removed outlier: 3.718A pdb=" N THR A 545 " --> pdb=" O ALA A 542 " (cutoff:3.500A) Processing helix chain 'A' and resid 641 through 656 removed outlier: 3.629A pdb=" N ILE A 656 " --> pdb=" O LEU A 652 " (cutoff:3.500A) Processing helix chain 'A' and resid 698 through 710 removed outlier: 3.573A pdb=" N ILE A 702 " --> pdb=" O SER A 698 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N SER A 710 " --> pdb=" O LEU A 706 " (cutoff:3.500A) Processing helix chain 'A' and resid 718 through 725 Processing helix chain 'A' and resid 726 through 737 removed outlier: 3.697A pdb=" N CYS A 737 " --> pdb=" O TYR A 733 " (cutoff:3.500A) Processing helix chain 'A' and resid 783 through 786 Processing helix chain 'A' and resid 787 through 806 removed outlier: 3.602A pdb=" N ASN A 806 " --> pdb=" O HIS A 802 " (cutoff:3.500A) Processing helix chain 'A' and resid 811 through 830 removed outlier: 3.981A pdb=" N LYS A 815 " --> pdb=" O LYS A 811 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N GLN A 816 " --> pdb=" O GLN A 812 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N LYS A 817 " --> pdb=" O THR A 813 " (cutoff:3.500A) Processing helix chain 'A' and resid 853 through 861 removed outlier: 3.790A pdb=" N CYS A 857 " --> pdb=" O ARG A 853 " (cutoff:3.500A) Processing helix chain 'A' and resid 862 through 884 removed outlier: 3.697A pdb=" N LEU A 866 " --> pdb=" O MET A 862 " (cutoff:3.500A) removed outlier: 4.578A pdb=" N MET A 877 " --> pdb=" O HIS A 873 " (cutoff:3.500A) removed outlier: 5.101A pdb=" N HIS A 878 " --> pdb=" O GLN A 874 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N LEU A 879 " --> pdb=" O CYS A 875 " (cutoff:3.500A) Processing helix chain 'A' and resid 889 through 896 removed outlier: 3.568A pdb=" N LEU A 893 " --> pdb=" O ASP A 889 " (cutoff:3.500A) Processing helix chain 'A' and resid 909 through 920 Processing helix chain 'A' and resid 930 through 935 removed outlier: 4.473A pdb=" N HIS A 934 " --> pdb=" O ARG A 930 " (cutoff:3.500A) Processing helix chain 'A' and resid 941 through 950 Processing helix chain 'A' and resid 965 through 988 removed outlier: 3.712A pdb=" N PHE A 970 " --> pdb=" O GLU A 966 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N LEU A 971 " --> pdb=" O ARG A 967 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N ALA A 974 " --> pdb=" O PHE A 970 " (cutoff:3.500A) Processing helix chain 'A' and resid 992 through 1004 Processing helix chain 'A' and resid 1005 through 1017 removed outlier: 3.799A pdb=" N LYS A1015 " --> pdb=" O MET A1011 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N LEU A1016 " --> pdb=" O LEU A1012 " (cutoff:3.500A) Processing helix chain 'A' and resid 1018 through 1021 Processing helix chain 'A' and resid 1032 through 1055 removed outlier: 3.505A pdb=" N LEU A1036 " --> pdb=" O ARG A1032 " (cutoff:3.500A) Processing helix chain 'A' and resid 1056 through 1069 removed outlier: 3.528A pdb=" N ALA A1060 " --> pdb=" O SER A1056 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N PHE A1069 " --> pdb=" O GLY A1065 " (cutoff:3.500A) Processing helix chain 'A' and resid 1071 through 1079 Processing helix chain 'A' and resid 1084 through 1090 removed outlier: 3.930A pdb=" N GLU A1090 " --> pdb=" O LEU A1086 " (cutoff:3.500A) Processing helix chain 'A' and resid 1094 through 1098 Processing helix chain 'A' and resid 1101 through 1115 removed outlier: 3.631A pdb=" N GLN A1105 " --> pdb=" O SER A1101 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N GLU A1109 " --> pdb=" O GLN A1105 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N PHE A1110 " --> pdb=" O LYS A1106 " (cutoff:3.500A) Processing helix chain 'A' and resid 1120 through 1128 removed outlier: 4.062A pdb=" N LEU A1124 " --> pdb=" O HIS A1120 " (cutoff:3.500A) Processing helix chain 'A' and resid 1143 through 1166 removed outlier: 3.519A pdb=" N GLU A1147 " --> pdb=" O ASN A1143 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N SER A1152 " --> pdb=" O PHE A1148 " (cutoff:3.500A) Processing helix chain 'A' and resid 1170 through 1183 Processing helix chain 'A' and resid 1183 through 1195 Processing helix chain 'A' and resid 1196 through 1199 removed outlier: 3.640A pdb=" N TYR A1199 " --> pdb=" O MET A1196 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1196 through 1199' Processing helix chain 'A' and resid 1203 through 1208 removed outlier: 3.994A pdb=" N LYS A1207 " --> pdb=" O ASN A1203 " (cutoff:3.500A) Processing helix chain 'A' and resid 1213 through 1232 Processing helix chain 'A' and resid 1233 through 1245 removed outlier: 4.137A pdb=" N VAL A1237 " --> pdb=" O ASP A1233 " (cutoff:3.500A) Processing helix chain 'A' and resid 1248 through 1256 removed outlier: 3.726A pdb=" N PHE A1252 " --> pdb=" O ARG A1248 " (cutoff:3.500A) Processing helix chain 'A' and resid 1260 through 1271 Processing helix chain 'A' and resid 1316 through 1332 Processing helix chain 'A' and resid 1334 through 1348 removed outlier: 3.597A pdb=" N ALA A1338 " --> pdb=" O PHE A1334 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N LYS A1347 " --> pdb=" O PHE A1343 " (cutoff:3.500A) Processing helix chain 'A' and resid 1349 through 1360 Processing helix chain 'B' and resid 511 through 524 Processing helix chain 'B' and resid 560 through 577 Processing helix chain 'B' and resid 591 through 601 Processing helix chain 'B' and resid 607 through 616 Processing helix chain 'B' and resid 619 through 631 Processing helix chain 'B' and resid 669 through 685 Processing helix chain 'B' and resid 690 through 702 removed outlier: 4.187A pdb=" N LEU B 694 " --> pdb=" O ASN B 690 " (cutoff:3.500A) Processing helix chain 'B' and resid 711 through 722 Processing helix chain 'B' and resid 728 through 749 removed outlier: 3.679A pdb=" N LEU B 732 " --> pdb=" O ASN B 728 " (cutoff:3.500A) Processing helix chain 'C' and resid 728 through 749 Processing helix chain 'H' and resid 22 through 32 Processing helix chain 'H' and resid 55 through 66 removed outlier: 3.571A pdb=" N ALA H 59 " --> pdb=" O ASP H 55 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 413 through 415 removed outlier: 3.969A pdb=" N GLY A 603 " --> pdb=" O ARG A 684 " (cutoff:3.500A) removed outlier: 6.275A pdb=" N VAL A 686 " --> pdb=" O PHE A 601 " (cutoff:3.500A) removed outlier: 5.467A pdb=" N PHE A 601 " --> pdb=" O VAL A 686 " (cutoff:3.500A) removed outlier: 9.405A pdb=" N PHE A 688 " --> pdb=" O TYR A 599 " (cutoff:3.500A) removed outlier: 9.743A pdb=" N TYR A 599 " --> pdb=" O PHE A 688 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 413 through 415 removed outlier: 3.969A pdb=" N GLY A 603 " --> pdb=" O ARG A 684 " (cutoff:3.500A) removed outlier: 6.275A pdb=" N VAL A 686 " --> pdb=" O PHE A 601 " (cutoff:3.500A) removed outlier: 5.467A pdb=" N PHE A 601 " --> pdb=" O VAL A 686 " (cutoff:3.500A) removed outlier: 9.405A pdb=" N PHE A 688 " --> pdb=" O TYR A 599 " (cutoff:3.500A) removed outlier: 9.743A pdb=" N TYR A 599 " --> pdb=" O PHE A 688 " (cutoff:3.500A) removed outlier: 11.934A pdb=" N GLU A 602 " --> pdb=" O VAL A 578 " (cutoff:3.500A) removed outlier: 7.398A pdb=" N VAL A 578 " --> pdb=" O GLU A 602 " (cutoff:3.500A) removed outlier: 4.483A pdb=" N PHE A 604 " --> pdb=" O ILE A 576 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N CYS A 618 " --> pdb=" O ILE A 629 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 711 through 712 removed outlier: 3.825A pdb=" N LYS A 711 " --> pdb=" O LYS A 849 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 756 through 758 Processing sheet with id=AA5, first strand: chain 'A' and resid 1283 through 1290 removed outlier: 6.965A pdb=" N THR A1299 " --> pdb=" O LEU A1287 " (cutoff:3.500A) removed outlier: 4.552A pdb=" N THR A1289 " --> pdb=" O THR A1297 " (cutoff:3.500A) removed outlier: 6.605A pdb=" N THR A1297 " --> pdb=" O THR A1289 " (cutoff:3.500A) removed outlier: 6.823A pdb=" N TYR A1298 " --> pdb=" O LYS A1313 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N LYS A1313 " --> pdb=" O TYR A1298 " (cutoff:3.500A) removed outlier: 6.761A pdb=" N VAL A1300 " --> pdb=" O CYS A1311 " (cutoff:3.500A) removed outlier: 4.606A pdb=" N CYS A1311 " --> pdb=" O VAL A1300 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N VAL A1302 " --> pdb=" O ILE A1309 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 495 through 496 Processing sheet with id=AA7, first strand: chain 'B' and resid 529 through 534 removed outlier: 3.884A pdb=" N VAL B 529 " --> pdb=" O THR B 547 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N PHE B 542 " --> pdb=" O ALA B 558 " (cutoff:3.500A) removed outlier: 6.640A pdb=" N ILE B 548 " --> pdb=" O THR B 552 " (cutoff:3.500A) removed outlier: 5.108A pdb=" N THR B 552 " --> pdb=" O ILE B 548 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 640 through 641 removed outlier: 3.554A pdb=" N VAL B 654 " --> pdb=" O LYS B 640 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N HIS B 660 " --> pdb=" O CYS B 657 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'H' and resid 36 through 41 removed outlier: 3.814A pdb=" N SER H 38 " --> pdb=" O GLU H 52 " (cutoff:3.500A) 512 hydrogen bonds defined for protein. 1488 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 83 hydrogen bonds 142 hydrogen bond angles 0 basepair planarities 35 basepair parallelities 52 stacking parallelities Total time for adding SS restraints: 5.92 Time building geometry restraints manager: 3.58 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: 3636 1.34 - 1.46: 2604 1.46 - 1.58: 6299 1.58 - 1.70: 198 1.70 - 1.82: 100 Bond restraints: 12837 Sorted by residual: bond pdb=" CB PRO B 528 " pdb=" CG PRO B 528 " ideal model delta sigma weight residual 1.492 1.600 -0.108 5.00e-02 4.00e+02 4.67e+00 bond pdb=" CA MET A 427 " pdb=" CB MET A 427 " ideal model delta sigma weight residual 1.530 1.550 -0.020 1.69e-02 3.50e+03 1.37e+00 bond pdb=" CB ASP H 9 " pdb=" CG ASP H 9 " ideal model delta sigma weight residual 1.516 1.543 -0.027 2.50e-02 1.60e+03 1.21e+00 bond pdb=" CB GLU C 737 " pdb=" CG GLU C 737 " ideal model delta sigma weight residual 1.520 1.551 -0.031 3.00e-02 1.11e+03 1.06e+00 bond pdb=" CB MET A 427 " pdb=" CG MET A 427 " ideal model delta sigma weight residual 1.520 1.550 -0.030 3.00e-02 1.11e+03 1.02e+00 ... (remaining 12832 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.34: 17699 2.34 - 4.67: 92 4.67 - 7.01: 19 7.01 - 9.34: 1 9.34 - 11.68: 1 Bond angle restraints: 17812 Sorted by residual: angle pdb=" CB MET A 427 " pdb=" CG MET A 427 " pdb=" SD MET A 427 " ideal model delta sigma weight residual 112.70 124.38 -11.68 3.00e+00 1.11e-01 1.52e+01 angle pdb=" CA PRO B 528 " pdb=" N PRO B 528 " pdb=" CD PRO B 528 " ideal model delta sigma weight residual 112.00 106.67 5.33 1.40e+00 5.10e-01 1.45e+01 angle pdb=" C TYR B 519 " pdb=" N MET B 520 " pdb=" CA MET B 520 " ideal model delta sigma weight residual 122.38 115.89 6.49 1.81e+00 3.05e-01 1.29e+01 angle pdb=" CA MET A 427 " pdb=" CB MET A 427 " pdb=" CG MET A 427 " ideal model delta sigma weight residual 114.10 120.71 -6.61 2.00e+00 2.50e-01 1.09e+01 angle pdb=" CA GLU C 737 " pdb=" CB GLU C 737 " pdb=" CG GLU C 737 " ideal model delta sigma weight residual 114.10 120.38 -6.28 2.00e+00 2.50e-01 9.87e+00 ... (remaining 17807 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 34.97: 7493 34.97 - 69.93: 385 69.93 - 104.90: 33 104.90 - 139.87: 0 139.87 - 174.83: 1 Dihedral angle restraints: 7912 sinusoidal: 4238 harmonic: 3674 Sorted by residual: dihedral pdb=" O4' U E 125 " pdb=" C1' U E 125 " pdb=" N1 U E 125 " pdb=" C2 U E 125 " ideal model delta sinusoidal sigma weight residual 232.00 57.17 174.83 1 1.70e+01 3.46e-03 6.63e+01 dihedral pdb=" O4' A E 14 " pdb=" C1' A E 14 " pdb=" N9 A E 14 " pdb=" C4 A E 14 " ideal model delta sinusoidal sigma weight residual 254.00 167.78 86.22 1 1.70e+01 3.46e-03 3.10e+01 dihedral pdb=" O4' A E 13 " pdb=" C1' A E 13 " pdb=" N9 A E 13 " pdb=" C4 A E 13 " ideal model delta sinusoidal sigma weight residual -106.00 -172.80 66.80 1 1.70e+01 3.46e-03 2.01e+01 ... (remaining 7909 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.028: 1404 0.028 - 0.056: 392 0.056 - 0.083: 113 0.083 - 0.111: 78 0.111 - 0.139: 26 Chirality restraints: 2013 Sorted by residual: chirality pdb=" C1' A E 128 " pdb=" O4' A E 128 " pdb=" C2' A E 128 " pdb=" N9 A E 128 " both_signs ideal model delta sigma weight residual False 2.46 2.32 0.14 2.00e-01 2.50e+01 4.82e-01 chirality pdb=" CA MET A 427 " pdb=" N MET A 427 " pdb=" C MET A 427 " pdb=" CB MET A 427 " both_signs ideal model delta sigma weight residual False 2.51 2.37 0.14 2.00e-01 2.50e+01 4.72e-01 chirality pdb=" CA ASP H 9 " pdb=" N ASP H 9 " pdb=" C ASP H 9 " pdb=" CB ASP H 9 " both_signs ideal model delta sigma weight residual False 2.51 2.38 0.13 2.00e-01 2.50e+01 4.24e-01 ... (remaining 2010 not shown) Planarity restraints: 1937 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ARG B 527 " -0.046 5.00e-02 4.00e+02 6.75e-02 7.29e+00 pdb=" N PRO B 528 " 0.117 5.00e-02 4.00e+02 pdb=" CA PRO B 528 " -0.033 5.00e-02 4.00e+02 pdb=" CD PRO B 528 " -0.038 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CB TYR B 721 " -0.013 2.00e-02 2.50e+03 1.27e-02 3.23e+00 pdb=" CG TYR B 721 " 0.031 2.00e-02 2.50e+03 pdb=" CD1 TYR B 721 " -0.003 2.00e-02 2.50e+03 pdb=" CD2 TYR B 721 " -0.009 2.00e-02 2.50e+03 pdb=" CE1 TYR B 721 " -0.006 2.00e-02 2.50e+03 pdb=" CE2 TYR B 721 " -0.000 2.00e-02 2.50e+03 pdb=" CZ TYR B 721 " 0.000 2.00e-02 2.50e+03 pdb=" OH TYR B 721 " 0.001 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA GLU A 449 " -0.009 2.00e-02 2.50e+03 1.74e-02 3.04e+00 pdb=" C GLU A 449 " 0.030 2.00e-02 2.50e+03 pdb=" O GLU A 449 " -0.011 2.00e-02 2.50e+03 pdb=" N GLU A 450 " -0.010 2.00e-02 2.50e+03 ... (remaining 1934 not shown) Histogram of nonbonded interaction distances: 2.25 - 2.78: 2455 2.78 - 3.31: 10897 3.31 - 3.84: 20337 3.84 - 4.37: 23231 4.37 - 4.90: 38645 Nonbonded interactions: 95565 Sorted by model distance: nonbonded pdb=" OE1 GLU A 992 " pdb=" OG SER B 711 " model vdw 2.248 3.040 nonbonded pdb=" OD1 ASP B 712 " pdb=" N LYS B 713 " model vdw 2.286 3.120 nonbonded pdb=" OP1 G E 55 " pdb=" N2 G E 55 " model vdw 2.294 3.120 nonbonded pdb=" NE2 GLN B 649 " pdb=" OP1 C E 87 " model vdw 2.297 3.120 nonbonded pdb=" NZ LYS H 23 " pdb=" O VAL H 39 " model vdw 2.308 3.120 ... (remaining 95560 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 ========== 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: 4.360 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: 0.530 Check model and map are aligned: 0.100 Set scattering table: 0.110 Process input model: 38.120 Find NCS groups from input model: 0.120 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: 0.010 Load rotamer database and sin/cos tables:12.970 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 56.380 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6011 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 0.108 12837 Z= 0.176 Angle : 0.480 11.681 17812 Z= 0.248 Chirality : 0.035 0.139 2013 Planarity : 0.003 0.068 1937 Dihedral : 18.280 174.834 5532 Min Nonbonded Distance : 2.248 Molprobity Statistics. All-atom Clashscore : 4.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.66 % Favored : 97.34 % Rotamer: Outliers : 0.18 % Allowed : 15.27 % Favored : 84.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.81 (0.25), residues: 1241 helix: 2.57 (0.21), residues: 597 sheet: 0.89 (0.43), residues: 150 loop : -0.43 (0.28), residues: 494 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP A1357 HIS 0.003 0.001 HIS A 869 PHE 0.012 0.001 PHE A1148 TYR 0.031 0.001 TYR B 721 ARG 0.006 0.000 ARG H 57 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2482 Ramachandran restraints generated. 1241 Oldfield, 0 Emsley, 1241 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2482 Ramachandran restraints generated. 1241 Oldfield, 0 Emsley, 1241 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 67 residues out of total 1120 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 65 time to evaluate : 1.198 Fit side-chains revert: symmetry clash REVERT: A 740 MET cc_start: 0.8419 (OUTLIER) cc_final: 0.7917 (ttm) outliers start: 2 outliers final: 0 residues processed: 66 average time/residue: 1.4172 time to fit residues: 102.4692 Evaluate side-chains 63 residues out of total 1120 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 62 time to evaluate : 1.441 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 740 MET Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 134 random chunks: chunk 113 optimal weight: 5.9990 chunk 101 optimal weight: 9.9990 chunk 56 optimal weight: 0.7980 chunk 34 optimal weight: 0.0470 chunk 68 optimal weight: 3.9990 chunk 54 optimal weight: 3.9990 chunk 105 optimal weight: 9.9990 chunk 40 optimal weight: 2.9990 chunk 63 optimal weight: 2.9990 chunk 78 optimal weight: 0.3980 chunk 121 optimal weight: 40.0000 overall best weight: 1.4482 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3677 r_free = 0.3677 target = 0.072757 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 60)----------------| | r_work = 0.2932 r_free = 0.2932 target = 0.044496 restraints weight = 44636.282| |-----------------------------------------------------------------------------| r_work (start): 0.2874 rms_B_bonded: 3.32 r_work: 0.2700 rms_B_bonded: 4.31 restraints_weight: 0.5000 r_work (final): 0.2700 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8572 moved from start: 0.0769 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 12837 Z= 0.224 Angle : 0.490 8.479 17812 Z= 0.253 Chirality : 0.036 0.140 2013 Planarity : 0.003 0.037 1937 Dihedral : 18.276 175.193 2916 Min Nonbonded Distance : 2.353 Molprobity Statistics. All-atom Clashscore : 3.61 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.22 % Favored : 96.78 % Rotamer: Outliers : 1.34 % Allowed : 15.09 % Favored : 83.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.89 (0.25), residues: 1241 helix: 2.62 (0.21), residues: 610 sheet: 0.70 (0.41), residues: 162 loop : -0.38 (0.30), residues: 469 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP A1357 HIS 0.004 0.001 HIS A 774 PHE 0.011 0.001 PHE A1148 TYR 0.015 0.001 TYR B 698 ARG 0.006 0.000 ARG H 57 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2482 Ramachandran restraints generated. 1241 Oldfield, 0 Emsley, 1241 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2482 Ramachandran restraints generated. 1241 Oldfield, 0 Emsley, 1241 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 79 residues out of total 1120 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 64 time to evaluate : 1.391 Fit side-chains revert: symmetry clash REVERT: A 695 GLU cc_start: 0.8983 (OUTLIER) cc_final: 0.8732 (tp30) REVERT: A 835 ARG cc_start: 0.9023 (OUTLIER) cc_final: 0.8782 (ptp90) REVERT: B 682 GLN cc_start: 0.8781 (tp40) cc_final: 0.8555 (tp40) outliers start: 15 outliers final: 3 residues processed: 75 average time/residue: 1.3697 time to fit residues: 112.5592 Evaluate side-chains 65 residues out of total 1120 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 60 time to evaluate : 1.294 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 565 THR Chi-restraints excluded: chain A residue 695 GLU Chi-restraints excluded: chain A residue 835 ARG Chi-restraints excluded: chain C residue 749 THR Chi-restraints excluded: chain H residue 14 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 134 random chunks: chunk 21 optimal weight: 3.9990 chunk 60 optimal weight: 3.9990 chunk 22 optimal weight: 0.8980 chunk 79 optimal weight: 2.9990 chunk 96 optimal weight: 20.0000 chunk 98 optimal weight: 6.9990 chunk 123 optimal weight: 7.9990 chunk 128 optimal weight: 0.6980 chunk 83 optimal weight: 0.8980 chunk 54 optimal weight: 3.9990 chunk 75 optimal weight: 2.9990 overall best weight: 1.6984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 521 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3665 r_free = 0.3665 target = 0.072282 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 59)----------------| | r_work = 0.2919 r_free = 0.2919 target = 0.044096 restraints weight = 44979.821| |-----------------------------------------------------------------------------| r_work (start): 0.2857 rms_B_bonded: 3.29 r_work: 0.2683 rms_B_bonded: 4.32 restraints_weight: 0.5000 r_work (final): 0.2683 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8609 moved from start: 0.1029 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.037 12837 Z= 0.255 Angle : 0.496 6.700 17812 Z= 0.257 Chirality : 0.037 0.145 2013 Planarity : 0.004 0.039 1937 Dihedral : 18.146 175.855 2913 Min Nonbonded Distance : 2.340 Molprobity Statistics. All-atom Clashscore : 3.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.38 % Favored : 96.62 % Rotamer: Outliers : 0.98 % Allowed : 16.25 % Favored : 82.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.82 (0.25), residues: 1241 helix: 2.55 (0.21), residues: 616 sheet: 0.63 (0.40), residues: 163 loop : -0.44 (0.30), residues: 462 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP A1357 HIS 0.005 0.001 HIS A 869 PHE 0.012 0.001 PHE A1148 TYR 0.018 0.001 TYR B 721 ARG 0.010 0.000 ARG H 57 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2482 Ramachandran restraints generated. 1241 Oldfield, 0 Emsley, 1241 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2482 Ramachandran restraints generated. 1241 Oldfield, 0 Emsley, 1241 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 73 residues out of total 1120 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 62 time to evaluate : 1.262 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 695 GLU cc_start: 0.9017 (OUTLIER) cc_final: 0.8810 (tp30) REVERT: A 740 MET cc_start: 0.9211 (OUTLIER) cc_final: 0.8873 (ttp) REVERT: A 939 LYS cc_start: 0.9247 (OUTLIER) cc_final: 0.9041 (ptpp) outliers start: 11 outliers final: 2 residues processed: 71 average time/residue: 1.4511 time to fit residues: 112.1632 Evaluate side-chains 64 residues out of total 1120 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 59 time to evaluate : 1.243 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 565 THR Chi-restraints excluded: chain A residue 695 GLU Chi-restraints excluded: chain A residue 740 MET Chi-restraints excluded: chain A residue 939 LYS Chi-restraints excluded: chain H residue 14 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 134 random chunks: chunk 109 optimal weight: 0.9990 chunk 89 optimal weight: 0.6980 chunk 98 optimal weight: 30.0000 chunk 106 optimal weight: 20.0000 chunk 34 optimal weight: 1.9990 chunk 2 optimal weight: 2.9990 chunk 62 optimal weight: 3.9990 chunk 127 optimal weight: 0.9980 chunk 7 optimal weight: 0.9990 chunk 94 optimal weight: 10.0000 chunk 17 optimal weight: 3.9990 overall best weight: 1.1386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 744 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3687 r_free = 0.3687 target = 0.073156 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 58)----------------| | r_work = 0.2952 r_free = 0.2952 target = 0.045013 restraints weight = 44815.718| |-----------------------------------------------------------------------------| r_work (start): 0.2882 rms_B_bonded: 3.33 r_work: 0.2710 rms_B_bonded: 4.37 restraints_weight: 0.5000 r_work (final): 0.2710 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8600 moved from start: 0.1177 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 12837 Z= 0.184 Angle : 0.467 7.232 17812 Z= 0.239 Chirality : 0.036 0.151 2013 Planarity : 0.003 0.033 1937 Dihedral : 18.058 177.780 2913 Min Nonbonded Distance : 2.357 Molprobity Statistics. All-atom Clashscore : 3.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.74 % Favored : 97.26 % Rotamer: Outliers : 1.70 % Allowed : 16.16 % Favored : 82.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.96 (0.25), residues: 1241 helix: 2.72 (0.21), residues: 608 sheet: 0.65 (0.40), residues: 163 loop : -0.39 (0.30), residues: 470 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP A1357 HIS 0.004 0.001 HIS A 869 PHE 0.012 0.001 PHE A1148 TYR 0.014 0.001 TYR B 721 ARG 0.012 0.000 ARG H 57 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2482 Ramachandran restraints generated. 1241 Oldfield, 0 Emsley, 1241 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2482 Ramachandran restraints generated. 1241 Oldfield, 0 Emsley, 1241 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 80 residues out of total 1120 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 61 time to evaluate : 1.265 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 695 GLU cc_start: 0.9028 (OUTLIER) cc_final: 0.8804 (tp30) REVERT: A 740 MET cc_start: 0.9171 (OUTLIER) cc_final: 0.8926 (ttp) REVERT: A 809 LYS cc_start: 0.8532 (OUTLIER) cc_final: 0.8240 (pmtt) REVERT: H 61 ASP cc_start: 0.8475 (m-30) cc_final: 0.8198 (p0) outliers start: 19 outliers final: 7 residues processed: 77 average time/residue: 1.4499 time to fit residues: 121.7529 Evaluate side-chains 69 residues out of total 1120 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 59 time to evaluate : 1.282 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 565 THR Chi-restraints excluded: chain A residue 695 GLU Chi-restraints excluded: chain A residue 740 MET Chi-restraints excluded: chain A residue 809 LYS Chi-restraints excluded: chain A residue 875 CYS Chi-restraints excluded: chain A residue 1121 VAL Chi-restraints excluded: chain A residue 1326 MET Chi-restraints excluded: chain B residue 718 LEU Chi-restraints excluded: chain H residue 14 VAL Chi-restraints excluded: chain H residue 71 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 134 random chunks: chunk 17 optimal weight: 3.9990 chunk 28 optimal weight: 0.7980 chunk 117 optimal weight: 4.9990 chunk 85 optimal weight: 3.9990 chunk 99 optimal weight: 40.0000 chunk 101 optimal weight: 9.9990 chunk 51 optimal weight: 3.9990 chunk 94 optimal weight: 0.2980 chunk 29 optimal weight: 2.9990 chunk 56 optimal weight: 2.9990 chunk 88 optimal weight: 0.7980 overall best weight: 1.5784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3671 r_free = 0.3671 target = 0.072340 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 71)----------------| | r_work = 0.2922 r_free = 0.2922 target = 0.044113 restraints weight = 45238.570| |-----------------------------------------------------------------------------| r_work (start): 0.2856 rms_B_bonded: 3.33 r_work: 0.2682 rms_B_bonded: 4.34 restraints_weight: 0.5000 r_work (final): 0.2682 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8579 moved from start: 0.1279 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.033 12837 Z= 0.241 Angle : 0.494 8.329 17812 Z= 0.252 Chirality : 0.037 0.158 2013 Planarity : 0.003 0.031 1937 Dihedral : 18.017 177.509 2913 Min Nonbonded Distance : 2.346 Molprobity Statistics. All-atom Clashscore : 3.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.46 % Favored : 96.54 % Rotamer: Outliers : 1.52 % Allowed : 16.70 % Favored : 81.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.87 (0.25), residues: 1241 helix: 2.60 (0.21), residues: 617 sheet: 0.63 (0.39), residues: 167 loop : -0.43 (0.30), residues: 457 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP A1357 HIS 0.004 0.001 HIS A 869 PHE 0.012 0.001 PHE A1148 TYR 0.018 0.001 TYR B 721 ARG 0.008 0.000 ARG H 57 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2482 Ramachandran restraints generated. 1241 Oldfield, 0 Emsley, 1241 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2482 Ramachandran restraints generated. 1241 Oldfield, 0 Emsley, 1241 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 80 residues out of total 1120 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 63 time to evaluate : 1.217 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 695 GLU cc_start: 0.8998 (OUTLIER) cc_final: 0.8793 (tp30) REVERT: A 740 MET cc_start: 0.9182 (OUTLIER) cc_final: 0.8840 (ttp) REVERT: A 809 LYS cc_start: 0.8564 (OUTLIER) cc_final: 0.8256 (pmtt) REVERT: A 1251 GLU cc_start: 0.8737 (OUTLIER) cc_final: 0.8533 (mt-10) REVERT: H 61 ASP cc_start: 0.8480 (m-30) cc_final: 0.8179 (p0) outliers start: 17 outliers final: 9 residues processed: 77 average time/residue: 1.3489 time to fit residues: 113.6602 Evaluate side-chains 73 residues out of total 1120 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 60 time to evaluate : 1.223 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 565 THR Chi-restraints excluded: chain A residue 695 GLU Chi-restraints excluded: chain A residue 740 MET Chi-restraints excluded: chain A residue 747 THR Chi-restraints excluded: chain A residue 809 LYS Chi-restraints excluded: chain A residue 875 CYS Chi-restraints excluded: chain A residue 1121 VAL Chi-restraints excluded: chain A residue 1251 GLU Chi-restraints excluded: chain A residue 1272 LEU Chi-restraints excluded: chain A residue 1326 MET Chi-restraints excluded: chain B residue 718 LEU Chi-restraints excluded: chain H residue 14 VAL Chi-restraints excluded: chain H residue 71 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 134 random chunks: chunk 100 optimal weight: 0.9990 chunk 51 optimal weight: 0.0670 chunk 69 optimal weight: 0.6980 chunk 11 optimal weight: 1.9990 chunk 31 optimal weight: 5.9990 chunk 48 optimal weight: 4.9990 chunk 17 optimal weight: 2.9990 chunk 86 optimal weight: 1.9990 chunk 114 optimal weight: 0.9980 chunk 63 optimal weight: 1.9990 chunk 38 optimal weight: 0.9990 overall best weight: 0.7522 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 682 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3691 r_free = 0.3691 target = 0.073236 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 61)----------------| | r_work = 0.2964 r_free = 0.2964 target = 0.045281 restraints weight = 45172.498| |-----------------------------------------------------------------------------| r_work (start): 0.2899 rms_B_bonded: 3.34 r_work: 0.2729 rms_B_bonded: 4.34 restraints_weight: 0.5000 r_work (final): 0.2729 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8541 moved from start: 0.1412 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.031 12837 Z= 0.145 Angle : 0.465 8.966 17812 Z= 0.237 Chirality : 0.035 0.169 2013 Planarity : 0.003 0.030 1937 Dihedral : 17.899 179.642 2913 Min Nonbonded Distance : 2.369 Molprobity Statistics. All-atom Clashscore : 3.61 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.58 % Favored : 97.42 % Rotamer: Outliers : 1.43 % Allowed : 17.41 % Favored : 81.16 % 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: 2.03 (0.25), residues: 1241 helix: 2.78 (0.21), residues: 609 sheet: 0.70 (0.39), residues: 167 loop : -0.38 (0.30), residues: 465 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP A1357 HIS 0.003 0.001 HIS A 869 PHE 0.012 0.001 PHE A1148 TYR 0.011 0.001 TYR B 721 ARG 0.008 0.000 ARG H 57 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2482 Ramachandran restraints generated. 1241 Oldfield, 0 Emsley, 1241 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2482 Ramachandran restraints generated. 1241 Oldfield, 0 Emsley, 1241 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 76 residues out of total 1120 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 60 time to evaluate : 1.274 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 695 GLU cc_start: 0.8977 (OUTLIER) cc_final: 0.8762 (tp30) REVERT: A 740 MET cc_start: 0.9115 (OUTLIER) cc_final: 0.8761 (ttp) REVERT: H 61 ASP cc_start: 0.8511 (m-30) cc_final: 0.8182 (p0) outliers start: 16 outliers final: 7 residues processed: 73 average time/residue: 1.3226 time to fit residues: 106.1639 Evaluate side-chains 68 residues out of total 1120 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 59 time to evaluate : 1.232 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 565 THR Chi-restraints excluded: chain A residue 695 GLU Chi-restraints excluded: chain A residue 740 MET Chi-restraints excluded: chain A residue 875 CYS Chi-restraints excluded: chain A residue 1121 VAL Chi-restraints excluded: chain A residue 1272 LEU Chi-restraints excluded: chain A residue 1302 VAL Chi-restraints excluded: chain B residue 718 LEU Chi-restraints excluded: chain H residue 14 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 134 random chunks: chunk 29 optimal weight: 5.9990 chunk 109 optimal weight: 8.9990 chunk 36 optimal weight: 3.9990 chunk 62 optimal weight: 3.9990 chunk 45 optimal weight: 0.0270 chunk 95 optimal weight: 7.9990 chunk 12 optimal weight: 4.9990 chunk 89 optimal weight: 0.9980 chunk 43 optimal weight: 1.9990 chunk 98 optimal weight: 20.0000 chunk 28 optimal weight: 0.0970 overall best weight: 1.4240 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3671 r_free = 0.3671 target = 0.072435 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 57)----------------| | r_work = 0.2932 r_free = 0.2932 target = 0.044386 restraints weight = 44665.636| |-----------------------------------------------------------------------------| r_work (start): 0.2868 rms_B_bonded: 3.30 r_work: 0.2693 rms_B_bonded: 4.28 restraints_weight: 0.5000 r_work (final): 0.2693 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8572 moved from start: 0.1440 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 12837 Z= 0.224 Angle : 0.502 10.272 17812 Z= 0.253 Chirality : 0.036 0.178 2013 Planarity : 0.003 0.030 1937 Dihedral : 17.845 178.572 2913 Min Nonbonded Distance : 2.351 Molprobity Statistics. All-atom Clashscore : 3.77 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.38 % Favored : 96.62 % Rotamer: Outliers : 1.16 % Allowed : 17.95 % Favored : 80.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.94 (0.25), residues: 1241 helix: 2.70 (0.21), residues: 617 sheet: 0.69 (0.39), residues: 167 loop : -0.48 (0.30), residues: 457 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP A1357 HIS 0.004 0.001 HIS A 869 PHE 0.011 0.001 PHE A1148 TYR 0.014 0.001 TYR B 721 ARG 0.003 0.000 ARG H 57 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2482 Ramachandran restraints generated. 1241 Oldfield, 0 Emsley, 1241 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2482 Ramachandran restraints generated. 1241 Oldfield, 0 Emsley, 1241 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 75 residues out of total 1120 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 62 time to evaluate : 1.324 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 740 MET cc_start: 0.9151 (ttm) cc_final: 0.8813 (ttp) REVERT: A 809 LYS cc_start: 0.8534 (OUTLIER) cc_final: 0.8222 (pmtt) REVERT: C 748 GLU cc_start: 0.8657 (tm-30) cc_final: 0.8403 (tm-30) REVERT: H 61 ASP cc_start: 0.8543 (m-30) cc_final: 0.8220 (p0) outliers start: 13 outliers final: 10 residues processed: 75 average time/residue: 1.2894 time to fit residues: 106.3974 Evaluate side-chains 71 residues out of total 1120 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 60 time to evaluate : 1.376 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 565 THR Chi-restraints excluded: chain A residue 747 THR Chi-restraints excluded: chain A residue 809 LYS Chi-restraints excluded: chain A residue 875 CYS Chi-restraints excluded: chain A residue 1121 VAL Chi-restraints excluded: chain A residue 1182 VAL Chi-restraints excluded: chain A residue 1272 LEU Chi-restraints excluded: chain A residue 1290 VAL Chi-restraints excluded: chain A residue 1302 VAL Chi-restraints excluded: chain B residue 718 LEU Chi-restraints excluded: chain H residue 14 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 134 random chunks: chunk 52 optimal weight: 0.3980 chunk 86 optimal weight: 0.7980 chunk 108 optimal weight: 3.9990 chunk 34 optimal weight: 0.9990 chunk 22 optimal weight: 5.9990 chunk 7 optimal weight: 1.9990 chunk 26 optimal weight: 3.9990 chunk 44 optimal weight: 3.9990 chunk 62 optimal weight: 0.9980 chunk 23 optimal weight: 1.9990 chunk 9 optimal weight: 2.9990 overall best weight: 1.0384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3679 r_free = 0.3679 target = 0.072803 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.2938 r_free = 0.2938 target = 0.044690 restraints weight = 44787.118| |-----------------------------------------------------------------------------| r_work (start): 0.2882 rms_B_bonded: 3.28 r_work: 0.2709 rms_B_bonded: 4.30 restraints_weight: 0.5000 r_work (final): 0.2709 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8555 moved from start: 0.1505 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 12837 Z= 0.177 Angle : 0.505 16.377 17812 Z= 0.251 Chirality : 0.036 0.210 2013 Planarity : 0.003 0.033 1937 Dihedral : 17.814 179.695 2913 Min Nonbonded Distance : 2.365 Molprobity Statistics. All-atom Clashscore : 3.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.82 % Favored : 97.18 % Rotamer: Outliers : 0.80 % Allowed : 18.21 % Favored : 80.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.96 (0.25), residues: 1241 helix: 2.72 (0.21), residues: 616 sheet: 0.70 (0.39), residues: 167 loop : -0.48 (0.30), residues: 458 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP A1357 HIS 0.004 0.001 HIS A 869 PHE 0.012 0.001 PHE A1148 TYR 0.010 0.001 TYR B 721 ARG 0.005 0.000 ARG H 57 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2482 Ramachandran restraints generated. 1241 Oldfield, 0 Emsley, 1241 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2482 Ramachandran restraints generated. 1241 Oldfield, 0 Emsley, 1241 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 69 residues out of total 1120 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 60 time to evaluate : 1.309 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 740 MET cc_start: 0.9139 (ttm) cc_final: 0.8874 (ttp) REVERT: A 809 LYS cc_start: 0.8506 (OUTLIER) cc_final: 0.8199 (pmtt) REVERT: H 61 ASP cc_start: 0.8543 (m-30) cc_final: 0.8217 (p0) outliers start: 9 outliers final: 8 residues processed: 69 average time/residue: 1.3477 time to fit residues: 101.8706 Evaluate side-chains 69 residues out of total 1120 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 60 time to evaluate : 1.268 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 565 THR Chi-restraints excluded: chain A residue 809 LYS Chi-restraints excluded: chain A residue 875 CYS Chi-restraints excluded: chain A residue 1121 VAL Chi-restraints excluded: chain A residue 1182 VAL Chi-restraints excluded: chain A residue 1272 LEU Chi-restraints excluded: chain A residue 1302 VAL Chi-restraints excluded: chain B residue 718 LEU Chi-restraints excluded: chain H residue 14 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 134 random chunks: chunk 93 optimal weight: 10.0000 chunk 133 optimal weight: 6.9990 chunk 65 optimal weight: 2.9990 chunk 78 optimal weight: 0.9980 chunk 77 optimal weight: 3.9990 chunk 18 optimal weight: 3.9990 chunk 91 optimal weight: 8.9990 chunk 22 optimal weight: 5.9990 chunk 56 optimal weight: 1.9990 chunk 64 optimal weight: 0.0030 chunk 71 optimal weight: 0.9980 overall best weight: 1.3994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3670 r_free = 0.3670 target = 0.072457 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 61)----------------| | r_work = 0.2923 r_free = 0.2923 target = 0.044212 restraints weight = 44970.983| |-----------------------------------------------------------------------------| r_work (start): 0.2863 rms_B_bonded: 3.33 r_work: 0.2698 rms_B_bonded: 4.31 restraints_weight: 0.5000 r_work (final): 0.2698 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8564 moved from start: 0.1547 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 12837 Z= 0.222 Angle : 0.522 16.219 17812 Z= 0.261 Chirality : 0.036 0.203 2013 Planarity : 0.003 0.039 1937 Dihedral : 17.794 179.149 2913 Min Nonbonded Distance : 2.348 Molprobity Statistics. All-atom Clashscore : 4.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.22 % Favored : 96.78 % Rotamer: Outliers : 0.98 % Allowed : 18.21 % Favored : 80.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.91 (0.25), residues: 1241 helix: 2.68 (0.21), residues: 616 sheet: 0.67 (0.39), residues: 168 loop : -0.51 (0.30), residues: 457 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP A1357 HIS 0.005 0.001 HIS A 869 PHE 0.011 0.001 PHE A1148 TYR 0.011 0.001 TYR B 721 ARG 0.008 0.000 ARG H 57 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2482 Ramachandran restraints generated. 1241 Oldfield, 0 Emsley, 1241 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2482 Ramachandran restraints generated. 1241 Oldfield, 0 Emsley, 1241 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 73 residues out of total 1120 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 62 time to evaluate : 1.377 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 740 MET cc_start: 0.9151 (ttm) cc_final: 0.8884 (ttp) REVERT: A 809 LYS cc_start: 0.8532 (OUTLIER) cc_final: 0.8222 (pmtt) REVERT: B 553 TYR cc_start: 0.8936 (m-80) cc_final: 0.8528 (m-80) REVERT: C 748 GLU cc_start: 0.8719 (tm-30) cc_final: 0.8489 (tm-30) outliers start: 11 outliers final: 10 residues processed: 73 average time/residue: 1.2654 time to fit residues: 102.1121 Evaluate side-chains 72 residues out of total 1120 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 61 time to evaluate : 1.403 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 565 THR Chi-restraints excluded: chain A residue 747 THR Chi-restraints excluded: chain A residue 809 LYS Chi-restraints excluded: chain A residue 875 CYS Chi-restraints excluded: chain A residue 1121 VAL Chi-restraints excluded: chain A residue 1182 VAL Chi-restraints excluded: chain A residue 1272 LEU Chi-restraints excluded: chain A residue 1290 VAL Chi-restraints excluded: chain A residue 1302 VAL Chi-restraints excluded: chain B residue 718 LEU Chi-restraints excluded: chain H residue 14 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 134 random chunks: chunk 48 optimal weight: 3.9990 chunk 37 optimal weight: 4.9990 chunk 104 optimal weight: 0.8980 chunk 115 optimal weight: 4.9990 chunk 114 optimal weight: 4.9990 chunk 17 optimal weight: 2.9990 chunk 14 optimal weight: 0.7980 chunk 79 optimal weight: 1.9990 chunk 38 optimal weight: 0.9990 chunk 50 optimal weight: 0.9980 chunk 55 optimal weight: 2.9990 overall best weight: 1.1384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3679 r_free = 0.3679 target = 0.072690 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.2943 r_free = 0.2943 target = 0.044705 restraints weight = 44491.703| |-----------------------------------------------------------------------------| r_work (start): 0.2878 rms_B_bonded: 3.31 r_work: 0.2706 rms_B_bonded: 4.28 restraints_weight: 0.5000 r_work (final): 0.2706 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8572 moved from start: 0.1571 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 12837 Z= 0.190 Angle : 0.520 16.781 17812 Z= 0.260 Chirality : 0.036 0.204 2013 Planarity : 0.003 0.039 1937 Dihedral : 17.782 179.648 2913 Min Nonbonded Distance : 2.363 Molprobity Statistics. All-atom Clashscore : 4.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.82 % Favored : 97.18 % Rotamer: Outliers : 1.07 % Allowed : 18.39 % Favored : 80.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.92 (0.25), residues: 1241 helix: 2.68 (0.21), residues: 616 sheet: 0.66 (0.39), residues: 168 loop : -0.48 (0.30), residues: 457 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP A1357 HIS 0.004 0.001 HIS A 869 PHE 0.011 0.001 PHE A1148 TYR 0.009 0.001 TYR B 721 ARG 0.011 0.000 ARG H 57 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2482 Ramachandran restraints generated. 1241 Oldfield, 0 Emsley, 1241 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2482 Ramachandran restraints generated. 1241 Oldfield, 0 Emsley, 1241 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 75 residues out of total 1120 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 63 time to evaluate : 1.307 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 740 MET cc_start: 0.9149 (ttm) cc_final: 0.8881 (ttp) REVERT: A 809 LYS cc_start: 0.8520 (OUTLIER) cc_final: 0.8213 (pmtt) REVERT: B 553 TYR cc_start: 0.8933 (m-80) cc_final: 0.8534 (m-80) REVERT: C 744 GLU cc_start: 0.8879 (tm-30) cc_final: 0.8582 (pp20) REVERT: H 61 ASP cc_start: 0.8340 (m-30) cc_final: 0.8067 (p0) outliers start: 12 outliers final: 10 residues processed: 75 average time/residue: 1.2314 time to fit residues: 101.9067 Evaluate side-chains 74 residues out of total 1120 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 63 time to evaluate : 1.408 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 565 THR Chi-restraints excluded: chain A residue 809 LYS Chi-restraints excluded: chain A residue 875 CYS Chi-restraints excluded: chain A residue 1121 VAL Chi-restraints excluded: chain A residue 1179 SER Chi-restraints excluded: chain A residue 1182 VAL Chi-restraints excluded: chain A residue 1272 LEU Chi-restraints excluded: chain A residue 1290 VAL Chi-restraints excluded: chain A residue 1302 VAL Chi-restraints excluded: chain B residue 718 LEU Chi-restraints excluded: chain H residue 14 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 134 random chunks: chunk 53 optimal weight: 1.9990 chunk 118 optimal weight: 7.9990 chunk 7 optimal weight: 2.9990 chunk 39 optimal weight: 0.9990 chunk 35 optimal weight: 3.9990 chunk 16 optimal weight: 0.7980 chunk 86 optimal weight: 1.9990 chunk 37 optimal weight: 4.9990 chunk 79 optimal weight: 2.9990 chunk 2 optimal weight: 3.9990 chunk 115 optimal weight: 2.9990 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 495 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3661 r_free = 0.3661 target = 0.072080 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 60)----------------| | r_work = 0.2917 r_free = 0.2917 target = 0.043938 restraints weight = 44927.258| |-----------------------------------------------------------------------------| r_work (start): 0.2853 rms_B_bonded: 3.30 r_work: 0.2677 rms_B_bonded: 4.34 restraints_weight: 0.5000 r_work (final): 0.2677 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8605 moved from start: 0.1664 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.039 12837 Z= 0.267 Angle : 0.564 16.217 17812 Z= 0.282 Chirality : 0.037 0.218 2013 Planarity : 0.003 0.040 1937 Dihedral : 17.741 178.272 2913 Min Nonbonded Distance : 2.347 Molprobity Statistics. All-atom Clashscore : 4.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.46 % Favored : 96.54 % Rotamer: Outliers : 1.16 % Allowed : 18.21 % Favored : 80.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.82 (0.25), residues: 1241 helix: 2.59 (0.21), residues: 616 sheet: 0.63 (0.39), residues: 168 loop : -0.53 (0.30), residues: 457 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP A1357 HIS 0.005 0.001 HIS A 869 PHE 0.011 0.001 PHE A1148 TYR 0.010 0.001 TYR B 721 ARG 0.005 0.000 ARG H 57 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 8243.92 seconds wall clock time: 146 minutes 31.20 seconds (8791.20 seconds total)