Starting phenix.real_space_refine on Wed Aug 7 03:32:26 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8qec_18351/08_2024/8qec_18351_trim.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8qec_18351/08_2024/8qec_18351.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8qec_18351/08_2024/8qec_18351.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8qec_18351/08_2024/8qec_18351.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8qec_18351/08_2024/8qec_18351_trim.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8qec_18351/08_2024/8qec_18351_trim.cif" } resolution = 3.3 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= 0.004 sd= 0.096 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians S 57 5.16 5 C 5951 2.51 5 N 1405 2.21 5 O 1690 1.98 5 H 8699 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A PHE 327": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 384": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A GLU 523": "OE1" <-> "OE2" Residue "A ASP 923": "OD1" <-> "OD2" Residue "A PHE 1077": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Time to flip residues: 0.07s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5409/modules/chem_data/mon_lib" Total number of atoms: 17802 Number of models: 1 Model: "" Number of chains: 6 Chain: "A" Number of atoms: 17510 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1101, 17510 Classifications: {'peptide': 1101} Link IDs: {'PTRANS': 47, 'TRANS': 1053} Chain breaks: 2 Chain: "B" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "C" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "D" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "E" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "A" Number of atoms: 180 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 180 Unusual residues: {'ERG': 1, 'Q7G': 1, 'Y01': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Time building chain proxies: 8.85, per 1000 atoms: 0.50 Number of scatterers: 17802 At special positions: 0 Unit cell: (88.976, 102.912, 162.944, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 57 16.00 O 1690 8.00 N 1405 7.00 C 5951 6.00 H 8699 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=14, symmetry=0 Simple disulfide: pdb=" SG CYS A 23 " - pdb=" SG CYS A 75 " distance=2.03 Simple disulfide: pdb=" SG CYS A 29 " - pdb=" SG CYS A 41 " distance=2.03 Simple disulfide: pdb=" SG CYS A 64 " - pdb=" SG CYS A 110 " distance=2.03 Simple disulfide: pdb=" SG CYS A 76 " - pdb=" SG CYS A 114 " distance=2.03 Simple disulfide: pdb=" SG CYS A 98 " - pdb=" SG CYS A 230 " distance=2.03 Simple disulfide: pdb=" SG CYS A 101 " - pdb=" SG CYS A 156 " distance=2.03 Simple disulfide: pdb=" SG CYS A 223 " - pdb=" SG CYS A 235 " distance=2.03 Simple disulfide: pdb=" SG CYS A 232 " - pdb=" SG CYS A 239 " distance=2.03 Simple disulfide: pdb=" SG CYS A 438 " - pdb=" SG CYS A 447 " distance=2.03 Simple disulfide: pdb=" SG CYS A 473 " - pdb=" SG CYS A 480 " distance=2.03 Simple disulfide: pdb=" SG CYS A 822 " - pdb=" SG CYS A 828 " distance=2.03 Simple disulfide: pdb=" SG CYS A 868 " - pdb=" SG CYS A 925 " distance=2.03 Simple disulfide: pdb=" SG CYS A 869 " - pdb=" SG CYS A 891 " distance=2.03 Simple disulfide: pdb=" SG CYS A 879 " - pdb=" SG CYS A 888 " distance=2.03 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 Links applied BETA1-4 " NAG B 1 " - " NAG B 2 " " NAG C 1 " - " NAG C 2 " " NAG D 1 " - " NAG D 2 " " NAG E 1 " - " NAG E 2 " NAG-ASN " NAG B 1 " - " ASN A 900 " " NAG C 1 " - " ASN A 940 " " NAG D 1 " - " ASN A 401 " " NAG E 1 " - " ASN A 513 " Time building additional restraints: 14.88 Conformation dependent library (CDL) restraints added in 1.8 seconds 2190 Ramachandran restraints generated. 1095 Oldfield, 0 Emsley, 1095 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2102 Finding SS restraints... Secondary structure from input PDB file: 49 helices and 6 sheets defined 59.8% alpha, 6.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.57 Creating SS restraints... Processing helix chain 'A' and resid 53 through 64 Processing helix chain 'A' and resid 65 through 71 removed outlier: 4.351A pdb=" N GLU A 70 " --> pdb=" O GLU A 67 " (cutoff:3.500A) Processing helix chain 'A' and resid 77 through 92 removed outlier: 3.878A pdb=" N LYS A 90 " --> pdb=" O ASP A 86 " (cutoff:3.500A) removed outlier: 4.247A pdb=" N ALA A 91 " --> pdb=" O ASN A 87 " (cutoff:3.500A) Processing helix chain 'A' and resid 98 through 115 removed outlier: 3.523A pdb=" N PHE A 109 " --> pdb=" O PHE A 105 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N THR A 113 " --> pdb=" O PHE A 109 " (cutoff:3.500A) Processing helix chain 'A' and resid 117 through 120 Processing helix chain 'A' and resid 145 through 158 removed outlier: 3.547A pdb=" N CYS A 156 " --> pdb=" O PHE A 152 " (cutoff:3.500A) removed outlier: 4.604A pdb=" N ASN A 158 " --> pdb=" O ASP A 154 " (cutoff:3.500A) Processing helix chain 'A' and resid 168 through 173 Processing helix chain 'A' and resid 178 through 188 removed outlier: 3.613A pdb=" N LEU A 183 " --> pdb=" O TYR A 179 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N LYS A 184 " --> pdb=" O SER A 180 " (cutoff:3.500A) Processing helix chain 'A' and resid 256 through 279 Processing helix chain 'A' and resid 309 through 337 Processing helix chain 'A' and resid 337 through 359 removed outlier: 3.652A pdb=" N ILE A 341 " --> pdb=" O ASN A 337 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N THR A 344 " --> pdb=" O LYS A 340 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ILE A 355 " --> pdb=" O VAL A 351 " (cutoff:3.500A) Processing helix chain 'A' and resid 375 through 389 Processing helix chain 'A' and resid 408 through 420 removed outlier: 3.831A pdb=" N ASP A 417 " --> pdb=" O HIS A 413 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N VAL A 418 " --> pdb=" O TRP A 414 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ASN A 420 " --> pdb=" O PHE A 416 " (cutoff:3.500A) Processing helix chain 'A' and resid 433 through 438 removed outlier: 3.554A pdb=" N LEU A 437 " --> pdb=" O GLY A 433 " (cutoff:3.500A) Processing helix chain 'A' and resid 451 through 457 Processing helix chain 'A' and resid 465 through 476 Processing helix chain 'A' and resid 477 through 480 Processing helix chain 'A' and resid 515 through 531 removed outlier: 3.801A pdb=" N ASN A 519 " --> pdb=" O THR A 515 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ASP A 531 " --> pdb=" O GLU A 527 " (cutoff:3.500A) Processing helix chain 'A' and resid 546 through 553 Processing helix chain 'A' and resid 557 through 576 removed outlier: 3.639A pdb=" N VAL A 561 " --> pdb=" O ASP A 557 " (cutoff:3.500A) Processing helix chain 'A' and resid 584 through 606 removed outlier: 3.565A pdb=" N GLY A 588 " --> pdb=" O ARG A 584 " (cutoff:3.500A) Processing helix chain 'A' and resid 607 through 610 Processing helix chain 'A' and resid 614 through 619 removed outlier: 3.535A pdb=" N GLU A 619 " --> pdb=" O LEU A 615 " (cutoff:3.500A) Processing helix chain 'A' and resid 620 through 630 Processing helix chain 'A' and resid 630 through 646 removed outlier: 3.810A pdb=" N PHE A 634 " --> pdb=" O ILE A 630 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N LEU A 635 " --> pdb=" O ASP A 631 " (cutoff:3.500A) Processing helix chain 'A' and resid 651 through 682 removed outlier: 4.019A pdb=" N ARG A 662 " --> pdb=" O SER A 658 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N MET A 663 " --> pdb=" O ALA A 659 " (cutoff:3.500A) Proline residue: A 665 - end of helix removed outlier: 3.818A pdb=" N CYS A 677 " --> pdb=" O CYS A 673 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N PHE A 678 " --> pdb=" O GLN A 674 " (cutoff:3.500A) Processing helix chain 'A' and resid 686 through 709 removed outlier: 3.601A pdb=" N PHE A 692 " --> pdb=" O ALA A 688 " (cutoff:3.500A) Processing helix chain 'A' and resid 709 through 723 removed outlier: 3.765A pdb=" N SER A 713 " --> pdb=" O THR A 709 " (cutoff:3.500A) Processing helix chain 'A' and resid 739 through 747 removed outlier: 3.691A pdb=" N THR A 747 " --> pdb=" O PHE A 743 " (cutoff:3.500A) Processing helix chain 'A' and resid 748 through 763 Processing helix chain 'A' and resid 766 through 770 Processing helix chain 'A' and resid 775 through 780 removed outlier: 3.967A pdb=" N ALA A 779 " --> pdb=" O ASP A 775 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N VAL A 780 " --> pdb=" O GLN A 776 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 775 through 780' Processing helix chain 'A' and resid 785 through 794 removed outlier: 3.644A pdb=" N TYR A 789 " --> pdb=" O TYR A 785 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N TYR A 794 " --> pdb=" O PHE A 790 " (cutoff:3.500A) Processing helix chain 'A' and resid 814 through 819 Processing helix chain 'A' and resid 832 through 840 Processing helix chain 'A' and resid 852 through 861 removed outlier: 3.552A pdb=" N ASP A 856 " --> pdb=" O ASN A 852 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LEU A 861 " --> pdb=" O TYR A 857 " (cutoff:3.500A) Processing helix chain 'A' and resid 893 through 897 removed outlier: 4.028A pdb=" N TRP A 897 " --> pdb=" O GLN A 894 " (cutoff:3.500A) Processing helix chain 'A' and resid 907 through 918 removed outlier: 4.139A pdb=" N MET A 911 " --> pdb=" O GLY A 907 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N SER A 915 " --> pdb=" O MET A 911 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N ILE A 916 " --> pdb=" O GLU A 912 " (cutoff:3.500A) Processing helix chain 'A' and resid 958 through 974 removed outlier: 3.516A pdb=" N ILE A 963 " --> pdb=" O GLN A 959 " (cutoff:3.500A) Processing helix chain 'A' and resid 987 through 992 removed outlier: 3.844A pdb=" N VAL A 992 " --> pdb=" O ILE A 989 " (cutoff:3.500A) Processing helix chain 'A' and resid 993 through 995 No H-bonds generated for 'chain 'A' and resid 993 through 995' Processing helix chain 'A' and resid 996 through 1021 removed outlier: 3.534A pdb=" N THR A1001 " --> pdb=" O LEU A 997 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEU A1002 " --> pdb=" O GLY A 998 " (cutoff:3.500A) Processing helix chain 'A' and resid 1022 through 1048 Processing helix chain 'A' and resid 1053 through 1079 removed outlier: 3.794A pdb=" N VAL A1057 " --> pdb=" O ALA A1053 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ASN A1058 " --> pdb=" O VAL A1054 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N LEU A1059 " --> pdb=" O SER A1055 " (cutoff:3.500A) removed outlier: 4.362A pdb=" N VAL A1063 " --> pdb=" O LEU A1059 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N GLY A1064 " --> pdb=" O ILE A1060 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N GLU A1068 " --> pdb=" O GLY A1064 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N PHE A1069 " --> pdb=" O LEU A1065 " (cutoff:3.500A) removed outlier: 4.324A pdb=" N CYS A1070 " --> pdb=" O GLY A1066 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N HIS A1072 " --> pdb=" O GLU A1068 " (cutoff:3.500A) removed outlier: 4.482A pdb=" N ILE A1073 " --> pdb=" O PHE A1069 " (cutoff:3.500A) Processing helix chain 'A' and resid 1087 through 1106 removed outlier: 5.635A pdb=" N GLU A1101 " --> pdb=" O ASN A1097 " (cutoff:3.500A) removed outlier: 5.365A pdb=" N SER A1102 " --> pdb=" O THR A1098 " (cutoff:3.500A) Processing helix chain 'A' and resid 1106 through 1119 removed outlier: 3.907A pdb=" N LYS A1111 " --> pdb=" O ILE A1107 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N PHE A1112 " --> pdb=" O THR A1108 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N VAL A1117 " --> pdb=" O ILE A1113 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N LEU A1118 " --> pdb=" O GLY A1114 " (cutoff:3.500A) Processing helix chain 'A' and resid 1123 through 1129 removed outlier: 3.949A pdb=" N ASP A1127 " --> pdb=" O SER A1123 " (cutoff:3.500A) Processing helix chain 'A' and resid 1131 through 1147 removed outlier: 3.909A pdb=" N ILE A1138 " --> pdb=" O TRP A1134 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ILE A1139 " --> pdb=" O PHE A1135 " (cutoff:3.500A) Processing helix chain 'A' and resid 1148 through 1155 removed outlier: 3.566A pdb=" N LEU A1155 " --> pdb=" O ALA A1151 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 25 through 31 removed outlier: 4.633A pdb=" N GLY A 27 " --> pdb=" O CYS A 41 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N CYS A 29 " --> pdb=" O LEU A 39 " (cutoff:3.500A) removed outlier: 7.272A pdb=" N LEU A 39 " --> pdb=" O CYS A 29 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 122 through 129 removed outlier: 6.972A pdb=" N VAL A 122 " --> pdb=" O VAL A 142 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N VAL A 142 " --> pdb=" O VAL A 122 " (cutoff:3.500A) removed outlier: 6.540A pdb=" N ILE A 124 " --> pdb=" O LEU A 140 " (cutoff:3.500A) removed outlier: 6.496A pdb=" N LEU A 140 " --> pdb=" O ILE A 124 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N LYS A 126 " --> pdb=" O ALA A 138 " (cutoff:3.500A) removed outlier: 9.989A pdb=" N GLN A 199 " --> pdb=" O ILE A 136 " (cutoff:3.500A) removed outlier: 6.419A pdb=" N ALA A 138 " --> pdb=" O GLN A 199 " (cutoff:3.500A) removed outlier: 8.043A pdb=" N ASN A 201 " --> pdb=" O ALA A 138 " (cutoff:3.500A) removed outlier: 6.343A pdb=" N LEU A 140 " --> pdb=" O ASN A 201 " (cutoff:3.500A) removed outlier: 7.758A pdb=" N LYS A 203 " --> pdb=" O LEU A 140 " (cutoff:3.500A) removed outlier: 6.656A pdb=" N VAL A 142 " --> pdb=" O LYS A 203 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 160 through 161 removed outlier: 4.215A pdb=" N GLY A 166 " --> pdb=" O PHE A 161 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 449 through 450 removed outlier: 3.507A pdb=" N THR A 508 " --> pdb=" O GLU A 450 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N GLN A 396 " --> pdb=" O ASN A 543 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 937 through 938 removed outlier: 3.582A pdb=" N VAL A 938 " --> pdb=" O ALA A 946 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ALA A 946 " --> pdb=" O VAL A 938 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 870 through 872 433 hydrogen bonds defined for protein. 1245 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: 6.97 Time building geometry restraints manager: 14.99 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.84 - 1.03: 8689 1.03 - 1.23: 162 1.23 - 1.43: 3782 1.43 - 1.63: 5331 1.63 - 1.82: 76 Bond restraints: 18040 Sorted by residual: bond pdb=" C13 Q7G A1202 " pdb=" C16 Q7G A1202 " ideal model delta sigma weight residual 1.509 1.336 0.173 2.00e-02 2.50e+03 7.45e+01 bond pdb=" C14 Q7G A1202 " pdb=" C15 Q7G A1202 " ideal model delta sigma weight residual 1.495 1.327 0.168 2.00e-02 2.50e+03 7.09e+01 bond pdb=" C13 Q7G A1202 " pdb=" C14 Q7G A1202 " ideal model delta sigma weight residual 1.333 1.465 -0.132 2.00e-02 2.50e+03 4.37e+01 bond pdb=" C07 Q7G A1202 " pdb=" C15 Q7G A1202 " ideal model delta sigma weight residual 1.528 1.485 0.043 2.00e-02 2.50e+03 4.54e+00 bond pdb=" C6 ERG A1201 " pdb=" C7 ERG A1201 " ideal model delta sigma weight residual 1.452 1.412 0.040 2.00e-02 2.50e+03 3.95e+00 ... (remaining 18035 not shown) Histogram of bond angle deviations from ideal: 98.86 - 105.89: 186 105.89 - 112.93: 20716 112.93 - 119.96: 5050 119.96 - 126.99: 6449 126.99 - 134.03: 89 Bond angle restraints: 32490 Sorted by residual: angle pdb=" O11 Q7G A1202 " pdb=" CF1 Q7G A1202 " pdb=" O51 Q7G A1202 " ideal model delta sigma weight residual 107.52 124.79 -17.27 3.00e+00 1.11e-01 3.31e+01 angle pdb=" O1 Q7G A1202 " pdb=" C1 Q7G A1202 " pdb=" O5 Q7G A1202 " ideal model delta sigma weight residual 107.91 124.97 -17.06 3.00e+00 1.11e-01 3.23e+01 angle pdb=" C5 Q7G A1202 " pdb=" C4 Q7G A1202 " pdb=" O4 Q7G A1202 " ideal model delta sigma weight residual 106.58 121.14 -14.56 3.00e+00 1.11e-01 2.36e+01 angle pdb=" C13 Q7G A1202 " pdb=" C16 Q7G A1202 " pdb=" C17 Q7G A1202 " ideal model delta sigma weight residual 111.45 125.29 -13.84 3.00e+00 1.11e-01 2.13e+01 angle pdb=" C2 ERG A1201 " pdb=" C3 ERG A1201 " pdb=" O1 ERG A1201 " ideal model delta sigma weight residual 108.67 121.69 -13.02 3.00e+00 1.11e-01 1.88e+01 ... (remaining 32485 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 27.76: 8511 27.76 - 55.52: 432 55.52 - 83.28: 61 83.28 - 111.04: 18 111.04 - 138.80: 9 Dihedral angle restraints: 9031 sinusoidal: 5035 harmonic: 3996 Sorted by residual: dihedral pdb=" CB CYS A 868 " pdb=" SG CYS A 868 " pdb=" SG CYS A 925 " pdb=" CB CYS A 925 " ideal model delta sinusoidal sigma weight residual 93.00 160.22 -67.22 1 1.00e+01 1.00e-02 5.88e+01 dihedral pdb=" CB CYS A 822 " pdb=" SG CYS A 822 " pdb=" SG CYS A 828 " pdb=" CB CYS A 828 " ideal model delta sinusoidal sigma weight residual -86.00 -37.41 -48.59 1 1.00e+01 1.00e-02 3.25e+01 dihedral pdb=" CB CYS A 64 " pdb=" SG CYS A 64 " pdb=" SG CYS A 110 " pdb=" CB CYS A 110 " ideal model delta sinusoidal sigma weight residual -86.00 -132.72 46.72 1 1.00e+01 1.00e-02 3.02e+01 ... (remaining 9028 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.285: 1474 0.285 - 0.570: 0 0.570 - 0.854: 0 0.854 - 1.139: 0 1.139 - 1.424: 4 Chirality restraints: 1478 Sorted by residual: chirality pdb=" C4 Q7G A1202 " pdb=" C3 Q7G A1202 " pdb=" C5 Q7G A1202 " pdb=" O4 Q7G A1202 " both_signs ideal model delta sigma weight residual False -2.48 -1.06 -1.42 2.00e-01 2.50e+01 5.07e+01 chirality pdb=" C1 Q7G A1202 " pdb=" C2 Q7G A1202 " pdb=" O1 Q7G A1202 " pdb=" O5 Q7G A1202 " both_signs ideal model delta sigma weight residual False -2.31 -0.93 -1.38 2.00e-01 2.50e+01 4.75e+01 chirality pdb=" CF1 Q7G A1202 " pdb=" C21 Q7G A1202 " pdb=" O11 Q7G A1202 " pdb=" O51 Q7G A1202 " both_signs ideal model delta sigma weight residual False -2.32 -0.95 -1.37 2.00e-01 2.50e+01 4.68e+01 ... (remaining 1475 not shown) Planarity restraints: 2618 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C11 Q7G A1202 " -0.018 2.00e-02 2.50e+03 6.03e-02 4.55e+01 pdb=" C13 Q7G A1202 " -0.014 2.00e-02 2.50e+03 pdb=" C14 Q7G A1202 " -0.096 2.00e-02 2.50e+03 pdb=" C15 Q7G A1202 " 0.076 2.00e-02 2.50e+03 pdb=" C16 Q7G A1202 " 0.052 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C MET A 686 " 0.019 5.00e-02 4.00e+02 2.89e-02 1.33e+00 pdb=" N PRO A 687 " -0.050 5.00e-02 4.00e+02 pdb=" CA PRO A 687 " 0.015 5.00e-02 4.00e+02 pdb=" CD PRO A 687 " 0.016 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C HIS A 954 " -0.017 5.00e-02 4.00e+02 2.53e-02 1.03e+00 pdb=" N PRO A 955 " 0.044 5.00e-02 4.00e+02 pdb=" CA PRO A 955 " -0.013 5.00e-02 4.00e+02 pdb=" CD PRO A 955 " -0.014 5.00e-02 4.00e+02 ... (remaining 2615 not shown) Histogram of nonbonded interaction distances: 1.61 - 2.21: 1189 2.21 - 2.81: 36414 2.81 - 3.41: 46406 3.41 - 4.00: 60993 4.00 - 4.60: 94045 Nonbonded interactions: 239047 Sorted by model distance: nonbonded pdb=" HG SER A 547 " pdb=" OH TYR A 785 " model vdw 1.614 2.450 nonbonded pdb=" OE1 GLN A 214 " pdb=" H GLU A 215 " model vdw 1.640 2.450 nonbonded pdb=" HG1 THR A 845 " pdb=" OD2 ASP A 968 " model vdw 1.647 2.450 nonbonded pdb=" OE1 GLU A1101 " pdb=" H GLU A1101 " model vdw 1.665 2.450 nonbonded pdb=" O SER A 428 " pdb=" H ASN A 431 " model vdw 1.677 2.450 ... (remaining 239042 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' } 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: 0.700 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: 0.270 Extract box with map and model: 0.720 Check model and map are aligned: 0.140 Set scattering table: 0.240 Process input model: 59.270 Find NCS groups from input model: 0.200 Set up NCS constraints: 0.070 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:3.110 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 64.730 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7915 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.173 9341 Z= 0.282 Angle : 0.630 17.267 12713 Z= 0.272 Chirality : 0.082 1.424 1478 Planarity : 0.003 0.060 1565 Dihedral : 18.852 138.798 3822 Min Nonbonded Distance : 2.107 Molprobity Statistics. All-atom Clashscore : 4.26 Ramachandran Plot: Outliers : 0.09 % Allowed : 4.02 % Favored : 95.89 % Rotamer: Outliers : 0.10 % Allowed : 14.78 % Favored : 85.12 % 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: 0.19 (0.27), residues: 1095 helix: 0.74 (0.23), residues: 574 sheet: -0.66 (0.64), residues: 76 loop : -0.41 (0.30), residues: 445 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP A 415 HIS 0.006 0.001 HIS A 954 PHE 0.010 0.001 PHE A 982 TYR 0.015 0.001 TYR A 565 ARG 0.001 0.000 ARG A 930 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2190 Ramachandran restraints generated. 1095 Oldfield, 0 Emsley, 1095 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2190 Ramachandran restraints generated. 1095 Oldfield, 0 Emsley, 1095 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 98 residues out of total 988 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 97 time to evaluate : 1.298 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 1 outliers final: 1 residues processed: 98 average time/residue: 0.4130 time to fit residues: 60.2750 Evaluate side-chains 98 residues out of total 988 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 97 time to evaluate : 1.478 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 951 THR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 92 optimal weight: 1.9990 chunk 83 optimal weight: 0.8980 chunk 46 optimal weight: 1.9990 chunk 28 optimal weight: 7.9990 chunk 56 optimal weight: 3.9990 chunk 44 optimal weight: 0.9990 chunk 86 optimal weight: 1.9990 chunk 33 optimal weight: 0.9990 chunk 52 optimal weight: 5.9990 chunk 64 optimal weight: 0.9990 chunk 99 optimal weight: 1.9990 overall best weight: 1.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 703 ASN A 707 GLN A 959 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7904 moved from start: 0.0816 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.030 9341 Z= 0.248 Angle : 0.611 8.786 12713 Z= 0.316 Chirality : 0.041 0.235 1478 Planarity : 0.003 0.027 1565 Dihedral : 13.597 106.074 1750 Min Nonbonded Distance : 2.312 Molprobity Statistics. All-atom Clashscore : 3.99 Ramachandran Plot: Outliers : 0.09 % Allowed : 4.02 % Favored : 95.89 % Rotamer: Outliers : 1.01 % Allowed : 13.97 % Favored : 85.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.40 (0.26), residues: 1095 helix: 0.98 (0.21), residues: 592 sheet: -0.48 (0.67), residues: 73 loop : -0.51 (0.31), residues: 430 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A 521 HIS 0.007 0.001 HIS A 954 PHE 0.019 0.001 PHE A 982 TYR 0.010 0.001 TYR A 565 ARG 0.001 0.000 ARG A 750 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2190 Ramachandran restraints generated. 1095 Oldfield, 0 Emsley, 1095 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2190 Ramachandran restraints generated. 1095 Oldfield, 0 Emsley, 1095 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 107 residues out of total 988 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 97 time to evaluate : 1.285 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 332 GLN cc_start: 0.8170 (tt0) cc_final: 0.7967 (tp40) REVERT: A 641 ASP cc_start: 0.7722 (m-30) cc_final: 0.7455 (m-30) REVERT: A 685 THR cc_start: 0.9163 (OUTLIER) cc_final: 0.8925 (m) outliers start: 10 outliers final: 6 residues processed: 101 average time/residue: 0.4150 time to fit residues: 62.0408 Evaluate side-chains 105 residues out of total 988 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 98 time to evaluate : 1.426 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 351 VAL Chi-restraints excluded: chain A residue 371 VAL Chi-restraints excluded: chain A residue 480 CYS Chi-restraints excluded: chain A residue 540 ILE Chi-restraints excluded: chain A residue 685 THR Chi-restraints excluded: chain A residue 822 CYS Chi-restraints excluded: chain A residue 951 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 55 optimal weight: 0.9990 chunk 31 optimal weight: 0.8980 chunk 83 optimal weight: 0.9980 chunk 68 optimal weight: 10.0000 chunk 27 optimal weight: 6.9990 chunk 100 optimal weight: 0.9980 chunk 108 optimal weight: 1.9990 chunk 89 optimal weight: 1.9990 chunk 99 optimal weight: 1.9990 chunk 34 optimal weight: 0.9990 chunk 80 optimal weight: 0.9990 overall best weight: 0.9784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 707 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7890 moved from start: 0.1127 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.023 9341 Z= 0.199 Angle : 0.552 8.874 12713 Z= 0.275 Chirality : 0.040 0.313 1478 Planarity : 0.003 0.028 1565 Dihedral : 11.416 95.768 1750 Min Nonbonded Distance : 2.350 Molprobity Statistics. All-atom Clashscore : 3.77 Ramachandran Plot: Outliers : 0.09 % Allowed : 4.02 % Favored : 95.89 % Rotamer: Outliers : 1.11 % Allowed : 14.47 % Favored : 84.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.60 (0.26), residues: 1095 helix: 1.18 (0.22), residues: 594 sheet: -0.32 (0.66), residues: 72 loop : -0.50 (0.31), residues: 429 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP A 521 HIS 0.006 0.001 HIS A 954 PHE 0.016 0.001 PHE A 982 TYR 0.008 0.001 TYR A 565 ARG 0.002 0.000 ARG A 750 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2190 Ramachandran restraints generated. 1095 Oldfield, 0 Emsley, 1095 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2190 Ramachandran restraints generated. 1095 Oldfield, 0 Emsley, 1095 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 114 residues out of total 988 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 103 time to evaluate : 1.468 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 25 MET cc_start: 0.5783 (mmm) cc_final: 0.5562 (tpt) REVERT: A 641 ASP cc_start: 0.7728 (m-30) cc_final: 0.7419 (m-30) REVERT: A 685 THR cc_start: 0.9144 (OUTLIER) cc_final: 0.8907 (m) outliers start: 11 outliers final: 7 residues processed: 108 average time/residue: 0.3963 time to fit residues: 63.3965 Evaluate side-chains 108 residues out of total 988 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 100 time to evaluate : 1.323 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 371 VAL Chi-restraints excluded: chain A residue 428 SER Chi-restraints excluded: chain A residue 480 CYS Chi-restraints excluded: chain A residue 626 LEU Chi-restraints excluded: chain A residue 685 THR Chi-restraints excluded: chain A residue 822 CYS Chi-restraints excluded: chain A residue 951 THR Chi-restraints excluded: chain A residue 1018 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 98 optimal weight: 1.9990 chunk 75 optimal weight: 0.9990 chunk 51 optimal weight: 0.8980 chunk 11 optimal weight: 20.0000 chunk 47 optimal weight: 0.9990 chunk 67 optimal weight: 6.9990 chunk 100 optimal weight: 0.8980 chunk 106 optimal weight: 3.9990 chunk 52 optimal weight: 4.9990 chunk 95 optimal weight: 0.7980 chunk 28 optimal weight: 4.9990 overall best weight: 0.9184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7886 moved from start: 0.1382 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.027 9341 Z= 0.194 Angle : 0.548 8.927 12713 Z= 0.270 Chirality : 0.040 0.297 1478 Planarity : 0.003 0.029 1565 Dihedral : 10.221 84.794 1750 Min Nonbonded Distance : 2.372 Molprobity Statistics. All-atom Clashscore : 3.49 Ramachandran Plot: Outliers : 0.09 % Allowed : 4.20 % Favored : 95.71 % Rotamer: Outliers : 1.11 % Allowed : 15.28 % Favored : 83.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.67 (0.26), residues: 1095 helix: 1.25 (0.22), residues: 595 sheet: -0.32 (0.65), residues: 72 loop : -0.49 (0.31), residues: 428 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP A 521 HIS 0.006 0.001 HIS A 954 PHE 0.016 0.001 PHE A 982 TYR 0.007 0.001 TYR A 179 ARG 0.001 0.000 ARG A 750 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2190 Ramachandran restraints generated. 1095 Oldfield, 0 Emsley, 1095 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2190 Ramachandran restraints generated. 1095 Oldfield, 0 Emsley, 1095 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 116 residues out of total 988 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 105 time to evaluate : 1.670 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 25 MET cc_start: 0.5801 (mmm) cc_final: 0.5538 (tpt) REVERT: A 568 MET cc_start: 0.7791 (tpp) cc_final: 0.7532 (tpp) REVERT: A 981 MET cc_start: 0.8604 (ttm) cc_final: 0.8387 (ttp) REVERT: A 1112 PHE cc_start: 0.8081 (t80) cc_final: 0.7760 (t80) outliers start: 11 outliers final: 10 residues processed: 111 average time/residue: 0.3772 time to fit residues: 62.5970 Evaluate side-chains 112 residues out of total 988 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 102 time to evaluate : 1.354 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 371 VAL Chi-restraints excluded: chain A residue 480 CYS Chi-restraints excluded: chain A residue 540 ILE Chi-restraints excluded: chain A residue 596 LEU Chi-restraints excluded: chain A residue 626 LEU Chi-restraints excluded: chain A residue 685 THR Chi-restraints excluded: chain A residue 822 CYS Chi-restraints excluded: chain A residue 951 THR Chi-restraints excluded: chain A residue 1018 VAL Chi-restraints excluded: chain A residue 1078 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 88 optimal weight: 0.5980 chunk 60 optimal weight: 4.9990 chunk 1 optimal weight: 5.9990 chunk 79 optimal weight: 1.9990 chunk 43 optimal weight: 1.9990 chunk 90 optimal weight: 0.9990 chunk 73 optimal weight: 0.5980 chunk 0 optimal weight: 30.0000 chunk 54 optimal weight: 0.8980 chunk 95 optimal weight: 0.8980 chunk 26 optimal weight: 9.9990 overall best weight: 0.7982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7877 moved from start: 0.1495 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.025 9341 Z= 0.175 Angle : 0.523 7.405 12713 Z= 0.260 Chirality : 0.039 0.317 1478 Planarity : 0.003 0.030 1565 Dihedral : 9.154 83.115 1750 Min Nonbonded Distance : 2.395 Molprobity Statistics. All-atom Clashscore : 4.10 Ramachandran Plot: Outliers : 0.09 % Allowed : 4.29 % Favored : 95.62 % Rotamer: Outliers : 1.32 % Allowed : 15.99 % Favored : 82.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.74 (0.26), residues: 1095 helix: 1.31 (0.22), residues: 597 sheet: -0.28 (0.65), residues: 72 loop : -0.47 (0.31), residues: 426 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP A 415 HIS 0.005 0.001 HIS A 954 PHE 0.014 0.001 PHE A 505 TYR 0.007 0.001 TYR A 565 ARG 0.001 0.000 ARG A 750 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2190 Ramachandran restraints generated. 1095 Oldfield, 0 Emsley, 1095 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2190 Ramachandran restraints generated. 1095 Oldfield, 0 Emsley, 1095 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 117 residues out of total 988 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 104 time to evaluate : 1.560 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 111 HIS cc_start: 0.8902 (m-70) cc_final: 0.8617 (m90) REVERT: A 981 MET cc_start: 0.8594 (ttm) cc_final: 0.8362 (ttp) REVERT: A 1112 PHE cc_start: 0.8041 (t80) cc_final: 0.7746 (t80) outliers start: 13 outliers final: 11 residues processed: 110 average time/residue: 0.3850 time to fit residues: 62.7661 Evaluate side-chains 107 residues out of total 988 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 96 time to evaluate : 1.336 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 371 VAL Chi-restraints excluded: chain A residue 428 SER Chi-restraints excluded: chain A residue 480 CYS Chi-restraints excluded: chain A residue 596 LEU Chi-restraints excluded: chain A residue 626 LEU Chi-restraints excluded: chain A residue 668 LEU Chi-restraints excluded: chain A residue 685 THR Chi-restraints excluded: chain A residue 822 CYS Chi-restraints excluded: chain A residue 951 THR Chi-restraints excluded: chain A residue 1018 VAL Chi-restraints excluded: chain A residue 1052 ASN Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 35 optimal weight: 0.9990 chunk 95 optimal weight: 0.8980 chunk 21 optimal weight: 8.9990 chunk 62 optimal weight: 2.9990 chunk 26 optimal weight: 10.0000 chunk 106 optimal weight: 4.9990 chunk 88 optimal weight: 0.0870 chunk 49 optimal weight: 1.9990 chunk 8 optimal weight: 2.9990 chunk 55 optimal weight: 1.9990 chunk 102 optimal weight: 2.9990 overall best weight: 1.1964 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 181 GLN A 337 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7894 moved from start: 0.1647 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.027 9341 Z= 0.232 Angle : 0.542 8.193 12713 Z= 0.269 Chirality : 0.039 0.293 1478 Planarity : 0.003 0.030 1565 Dihedral : 8.893 87.101 1750 Min Nonbonded Distance : 2.422 Molprobity Statistics. All-atom Clashscore : 3.88 Ramachandran Plot: Outliers : 0.09 % Allowed : 4.29 % Favored : 95.62 % Rotamer: Outliers : 1.62 % Allowed : 16.40 % Favored : 81.98 % 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: 0.72 (0.26), residues: 1095 helix: 1.31 (0.22), residues: 597 sheet: -0.32 (0.65), residues: 72 loop : -0.51 (0.31), residues: 426 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP A 415 HIS 0.006 0.001 HIS A 954 PHE 0.018 0.001 PHE A 982 TYR 0.008 0.001 TYR A 179 ARG 0.001 0.000 ARG A 750 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2190 Ramachandran restraints generated. 1095 Oldfield, 0 Emsley, 1095 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2190 Ramachandran restraints generated. 1095 Oldfield, 0 Emsley, 1095 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 114 residues out of total 988 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 98 time to evaluate : 1.335 Fit side-chains revert: symmetry clash REVERT: A 981 MET cc_start: 0.8653 (ttm) cc_final: 0.8392 (ttp) REVERT: A 1112 PHE cc_start: 0.8077 (t80) cc_final: 0.7789 (t80) outliers start: 16 outliers final: 12 residues processed: 108 average time/residue: 0.3947 time to fit residues: 62.9296 Evaluate side-chains 108 residues out of total 988 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 96 time to evaluate : 1.292 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 181 GLN Chi-restraints excluded: chain A residue 371 VAL Chi-restraints excluded: chain A residue 428 SER Chi-restraints excluded: chain A residue 480 CYS Chi-restraints excluded: chain A residue 540 ILE Chi-restraints excluded: chain A residue 596 LEU Chi-restraints excluded: chain A residue 626 LEU Chi-restraints excluded: chain A residue 668 LEU Chi-restraints excluded: chain A residue 685 THR Chi-restraints excluded: chain A residue 822 CYS Chi-restraints excluded: chain A residue 951 THR Chi-restraints excluded: chain A residue 1052 ASN Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 11 optimal weight: 20.0000 chunk 60 optimal weight: 3.9990 chunk 77 optimal weight: 1.9990 chunk 89 optimal weight: 0.9990 chunk 59 optimal weight: 2.9990 chunk 106 optimal weight: 5.9990 chunk 66 optimal weight: 1.9990 chunk 64 optimal weight: 1.9990 chunk 48 optimal weight: 1.9990 chunk 65 optimal weight: 0.9980 chunk 42 optimal weight: 0.9990 overall best weight: 1.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 337 ASN A 703 ASN A 707 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7901 moved from start: 0.1710 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.032 9341 Z= 0.258 Angle : 0.547 8.101 12713 Z= 0.274 Chirality : 0.040 0.292 1478 Planarity : 0.003 0.030 1565 Dihedral : 8.837 86.292 1750 Min Nonbonded Distance : 2.359 Molprobity Statistics. All-atom Clashscore : 3.93 Ramachandran Plot: Outliers : 0.09 % Allowed : 4.57 % Favored : 95.34 % Rotamer: Outliers : 1.42 % Allowed : 16.90 % Favored : 81.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.70 (0.26), residues: 1095 helix: 1.30 (0.22), residues: 597 sheet: -0.38 (0.63), residues: 76 loop : -0.50 (0.31), residues: 422 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP A 415 HIS 0.006 0.001 HIS A 954 PHE 0.019 0.001 PHE A 982 TYR 0.007 0.001 TYR A 565 ARG 0.001 0.000 ARG A 971 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2190 Ramachandran restraints generated. 1095 Oldfield, 0 Emsley, 1095 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2190 Ramachandran restraints generated. 1095 Oldfield, 0 Emsley, 1095 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 112 residues out of total 988 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 98 time to evaluate : 1.365 Fit side-chains revert: symmetry clash REVERT: A 685 THR cc_start: 0.9097 (OUTLIER) cc_final: 0.8850 (m) REVERT: A 981 MET cc_start: 0.8681 (ttm) cc_final: 0.8422 (ttp) REVERT: A 1112 PHE cc_start: 0.8090 (t80) cc_final: 0.7781 (t80) outliers start: 14 outliers final: 13 residues processed: 106 average time/residue: 0.3979 time to fit residues: 62.7438 Evaluate side-chains 112 residues out of total 988 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 98 time to evaluate : 1.473 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 181 GLN Chi-restraints excluded: chain A residue 337 ASN Chi-restraints excluded: chain A residue 371 VAL Chi-restraints excluded: chain A residue 428 SER Chi-restraints excluded: chain A residue 480 CYS Chi-restraints excluded: chain A residue 540 ILE Chi-restraints excluded: chain A residue 596 LEU Chi-restraints excluded: chain A residue 626 LEU Chi-restraints excluded: chain A residue 668 LEU Chi-restraints excluded: chain A residue 685 THR Chi-restraints excluded: chain A residue 707 GLN Chi-restraints excluded: chain A residue 822 CYS Chi-restraints excluded: chain A residue 951 THR Chi-restraints excluded: chain A residue 1052 ASN Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 63 optimal weight: 0.5980 chunk 31 optimal weight: 0.9980 chunk 20 optimal weight: 1.9990 chunk 67 optimal weight: 5.9990 chunk 72 optimal weight: 0.9980 chunk 52 optimal weight: 2.9990 chunk 9 optimal weight: 9.9990 chunk 83 optimal weight: 0.7980 chunk 96 optimal weight: 3.9990 chunk 101 optimal weight: 1.9990 chunk 92 optimal weight: 0.0070 overall best weight: 0.6798 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7879 moved from start: 0.1748 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.026 9341 Z= 0.167 Angle : 0.528 9.291 12713 Z= 0.263 Chirality : 0.039 0.280 1478 Planarity : 0.003 0.031 1565 Dihedral : 8.630 82.014 1750 Min Nonbonded Distance : 2.425 Molprobity Statistics. All-atom Clashscore : 4.32 Ramachandran Plot: Outliers : 0.09 % Allowed : 3.93 % Favored : 95.98 % Rotamer: Outliers : 1.21 % Allowed : 17.21 % Favored : 81.58 % 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: 0.87 (0.26), residues: 1095 helix: 1.43 (0.22), residues: 590 sheet: -0.22 (0.65), residues: 72 loop : -0.40 (0.31), residues: 433 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP A 415 HIS 0.005 0.001 HIS A 954 PHE 0.014 0.001 PHE A 505 TYR 0.006 0.001 TYR A 789 ARG 0.001 0.000 ARG A 750 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2190 Ramachandran restraints generated. 1095 Oldfield, 0 Emsley, 1095 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2190 Ramachandran restraints generated. 1095 Oldfield, 0 Emsley, 1095 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 112 residues out of total 988 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 100 time to evaluate : 1.356 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 111 HIS cc_start: 0.8797 (m-70) cc_final: 0.8529 (m90) REVERT: A 181 GLN cc_start: 0.7943 (OUTLIER) cc_final: 0.7697 (tm-30) REVERT: A 641 ASP cc_start: 0.7827 (m-30) cc_final: 0.7511 (m-30) REVERT: A 981 MET cc_start: 0.8641 (ttm) cc_final: 0.8359 (ttp) REVERT: A 1112 PHE cc_start: 0.8057 (t80) cc_final: 0.7764 (t80) outliers start: 12 outliers final: 10 residues processed: 108 average time/residue: 0.3944 time to fit residues: 62.6958 Evaluate side-chains 109 residues out of total 988 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 98 time to evaluate : 1.300 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 181 GLN Chi-restraints excluded: chain A residue 371 VAL Chi-restraints excluded: chain A residue 428 SER Chi-restraints excluded: chain A residue 480 CYS Chi-restraints excluded: chain A residue 596 LEU Chi-restraints excluded: chain A residue 668 LEU Chi-restraints excluded: chain A residue 685 THR Chi-restraints excluded: chain A residue 822 CYS Chi-restraints excluded: chain A residue 951 THR Chi-restraints excluded: chain A residue 973 SER Chi-restraints excluded: chain A residue 1052 ASN Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 98 optimal weight: 1.9990 chunk 101 optimal weight: 1.9990 chunk 59 optimal weight: 4.9990 chunk 43 optimal weight: 0.0870 chunk 77 optimal weight: 1.9990 chunk 30 optimal weight: 0.7980 chunk 89 optimal weight: 1.9990 chunk 93 optimal weight: 0.9980 chunk 64 optimal weight: 1.9990 chunk 104 optimal weight: 2.9990 chunk 63 optimal weight: 0.5980 overall best weight: 0.8960 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7883 moved from start: 0.1836 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 9341 Z= 0.192 Angle : 0.521 8.663 12713 Z= 0.260 Chirality : 0.039 0.274 1478 Planarity : 0.003 0.031 1565 Dihedral : 8.558 83.088 1750 Min Nonbonded Distance : 2.450 Molprobity Statistics. All-atom Clashscore : 3.99 Ramachandran Plot: Outliers : 0.09 % Allowed : 4.20 % Favored : 95.71 % Rotamer: Outliers : 1.32 % Allowed : 17.31 % Favored : 81.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.92 (0.26), residues: 1095 helix: 1.47 (0.22), residues: 592 sheet: -0.22 (0.65), residues: 72 loop : -0.36 (0.31), residues: 431 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP A 415 HIS 0.005 0.001 HIS A 954 PHE 0.015 0.001 PHE A 982 TYR 0.006 0.001 TYR A 409 ARG 0.001 0.000 ARG A 750 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2190 Ramachandran restraints generated. 1095 Oldfield, 0 Emsley, 1095 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2190 Ramachandran restraints generated. 1095 Oldfield, 0 Emsley, 1095 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 112 residues out of total 988 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 99 time to evaluate : 1.282 Fit side-chains revert: symmetry clash REVERT: A 111 HIS cc_start: 0.8778 (m-70) cc_final: 0.8562 (m90) REVERT: A 640 TYR cc_start: 0.8242 (t80) cc_final: 0.7553 (t80) REVERT: A 641 ASP cc_start: 0.7849 (m-30) cc_final: 0.7413 (m-30) REVERT: A 981 MET cc_start: 0.8636 (ttm) cc_final: 0.8335 (ttp) REVERT: A 1112 PHE cc_start: 0.8047 (t80) cc_final: 0.7788 (t80) outliers start: 13 outliers final: 11 residues processed: 108 average time/residue: 0.3702 time to fit residues: 59.5564 Evaluate side-chains 107 residues out of total 988 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 96 time to evaluate : 1.272 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 371 VAL Chi-restraints excluded: chain A residue 428 SER Chi-restraints excluded: chain A residue 480 CYS Chi-restraints excluded: chain A residue 596 LEU Chi-restraints excluded: chain A residue 668 LEU Chi-restraints excluded: chain A residue 685 THR Chi-restraints excluded: chain A residue 707 GLN Chi-restraints excluded: chain A residue 822 CYS Chi-restraints excluded: chain A residue 951 THR Chi-restraints excluded: chain A residue 973 SER Chi-restraints excluded: chain A residue 1052 ASN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 49 optimal weight: 1.9990 chunk 72 optimal weight: 0.6980 chunk 109 optimal weight: 1.9990 chunk 100 optimal weight: 0.9980 chunk 87 optimal weight: 0.0570 chunk 9 optimal weight: 10.0000 chunk 67 optimal weight: 6.9990 chunk 53 optimal weight: 0.9980 chunk 69 optimal weight: 0.9990 chunk 92 optimal weight: 0.0770 chunk 26 optimal weight: 2.9990 overall best weight: 0.5656 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7864 moved from start: 0.1911 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.026 9341 Z= 0.148 Angle : 0.504 10.492 12713 Z= 0.251 Chirality : 0.038 0.258 1478 Planarity : 0.003 0.031 1565 Dihedral : 8.344 78.848 1750 Min Nonbonded Distance : 2.325 Molprobity Statistics. All-atom Clashscore : 4.43 Ramachandran Plot: Outliers : 0.09 % Allowed : 3.56 % Favored : 96.35 % Rotamer: Outliers : 1.11 % Allowed : 17.41 % Favored : 81.48 % 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: 1.08 (0.27), residues: 1095 helix: 1.58 (0.23), residues: 592 sheet: -0.11 (0.65), residues: 72 loop : -0.28 (0.31), residues: 431 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP A 415 HIS 0.005 0.001 HIS A 954 PHE 0.013 0.001 PHE A 505 TYR 0.007 0.001 TYR A 789 ARG 0.001 0.000 ARG A 85 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2190 Ramachandran restraints generated. 1095 Oldfield, 0 Emsley, 1095 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2190 Ramachandran restraints generated. 1095 Oldfield, 0 Emsley, 1095 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 112 residues out of total 988 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 101 time to evaluate : 1.334 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 563 ILE cc_start: 0.8744 (mm) cc_final: 0.8414 (mt) REVERT: A 571 TYR cc_start: 0.8049 (t80) cc_final: 0.7809 (t80) REVERT: A 981 MET cc_start: 0.8675 (ttm) cc_final: 0.8437 (ttp) REVERT: A 1112 PHE cc_start: 0.8007 (t80) cc_final: 0.7780 (t80) outliers start: 11 outliers final: 10 residues processed: 108 average time/residue: 0.3787 time to fit residues: 61.1878 Evaluate side-chains 108 residues out of total 988 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 98 time to evaluate : 1.508 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 371 VAL Chi-restraints excluded: chain A residue 428 SER Chi-restraints excluded: chain A residue 480 CYS Chi-restraints excluded: chain A residue 668 LEU Chi-restraints excluded: chain A residue 685 THR Chi-restraints excluded: chain A residue 707 GLN Chi-restraints excluded: chain A residue 822 CYS Chi-restraints excluded: chain A residue 951 THR Chi-restraints excluded: chain A residue 973 SER Chi-restraints excluded: chain A residue 1052 ASN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 80 optimal weight: 1.9990 chunk 12 optimal weight: 3.9990 chunk 24 optimal weight: 6.9990 chunk 87 optimal weight: 0.6980 chunk 36 optimal weight: 1.9990 chunk 89 optimal weight: 1.9990 chunk 11 optimal weight: 9.9990 chunk 16 optimal weight: 4.9990 chunk 76 optimal weight: 0.9980 chunk 4 optimal weight: 0.9980 chunk 63 optimal weight: 0.9990 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 = 0.4073 r_free = 0.4073 target = 0.183274 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3323 r_free = 0.3323 target = 0.117698 restraints weight = 30957.249| |-----------------------------------------------------------------------------| r_work (start): 0.3076 rms_B_bonded: 2.80 r_work: 0.2902 rms_B_bonded: 2.79 restraints_weight: 0.5000 r_work: 0.2748 rms_B_bonded: 4.27 restraints_weight: 0.2500 r_work (final): 0.2748 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7730 moved from start: 0.1934 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 9341 Z= 0.222 Angle : 0.524 8.409 12713 Z= 0.263 Chirality : 0.039 0.265 1478 Planarity : 0.003 0.031 1565 Dihedral : 8.429 86.014 1750 Min Nonbonded Distance : 2.324 Molprobity Statistics. All-atom Clashscore : 4.37 Ramachandran Plot: Outliers : 0.09 % Allowed : 4.20 % Favored : 95.71 % Rotamer: Outliers : 1.11 % Allowed : 17.71 % Favored : 81.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.97 (0.26), residues: 1095 helix: 1.51 (0.22), residues: 592 sheet: -0.23 (0.65), residues: 72 loop : -0.36 (0.31), residues: 431 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP A 415 HIS 0.005 0.001 HIS A 954 PHE 0.017 0.001 PHE A 982 TYR 0.006 0.001 TYR A 409 ARG 0.001 0.000 ARG A 971 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4031.82 seconds wall clock time: 71 minutes 42.71 seconds (4302.71 seconds total)