Starting phenix.real_space_refine on Sat May 17 02:40:46 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8jsn_36624/05_2025/8jsn_36624.cif Found real_map, /net/cci-nas-00/data/ceres_data/8jsn_36624/05_2025/8jsn_36624.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.4 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8jsn_36624/05_2025/8jsn_36624.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8jsn_36624/05_2025/8jsn_36624.map" model { file = "/net/cci-nas-00/data/ceres_data/8jsn_36624/05_2025/8jsn_36624.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8jsn_36624/05_2025/8jsn_36624.cif" } resolution = 3.4 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.001 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 6 Type Number sf(0) Gaussians Zn 1 6.06 5 P 10 5.49 5 S 76 5.16 5 C 9442 2.51 5 N 2512 2.21 5 O 2815 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 3 residue(s): 0.04s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5687/modules/chem_data/mon_lib" Total number of atoms: 14856 Number of models: 1 Model: "" Number of chains: 7 Chain: "A" Number of atoms: 10897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1362, 10897 Classifications: {'peptide': 1362} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PCIS': 2, 'PTRANS': 70, 'TRANS': 1289} Chain breaks: 3 Unresolved non-hydrogen bonds: 32 Unresolved non-hydrogen angles: 41 Unresolved non-hydrogen dihedrals: 28 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'GLU:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 26 Chain: "B" Number of atoms: 1989 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 260, 1983 Classifications: {'peptide': 260} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 17, 'TRANS': 242} Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 22 Unresolved non-hydrogen dihedrals: 18 Planarities with less than four sites: {'ARG:plan': 2} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 260, 1983 Classifications: {'peptide': 260} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 17, 'TRANS': 242} Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 22 Unresolved non-hydrogen dihedrals: 18 Planarities with less than four sites: {'ARG:plan': 2} Unresolved non-hydrogen planarities: 10 bond proxies already assigned to first conformer: 2015 Chain: "C" Number of atoms: 737 Number of conformers: 1 Conformer: "" Number of residues, atoms: 99, 737 Classifications: {'peptide': 99} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 93} Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 13 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "D" Number of atoms: 511 Number of conformers: 1 Conformer: "" Number of residues, atoms: 68, 511 Classifications: {'peptide': 68} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 1, 'TRANS': 66} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'GLN:plan1': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 9 Chain: "E" Number of atoms: 509 Number of conformers: 1 Conformer: "" Number of residues, atoms: 67, 509 Classifications: {'peptide': 67} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 1, 'TRANS': 65} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLN:plan1': 1} Unresolved non-hydrogen planarities: 4 Chain: "G" Number of atoms: 212 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 212 Classifications: {'RNA': 10} Modifications used: {'rna2p_pur': 2, 'rna2p_pyr': 3, 'rna3p_pur': 2, 'rna3p_pyr': 3} Link IDs: {'rna2p': 5, 'rna3p': 4} Chain: "A" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 9157 SG CYS A1150 49.587 45.472 97.801 1.00111.98 S ATOM 9179 SG CYS A1153 52.209 42.626 97.805 1.00122.87 S Residues with excluded nonbonded symmetry interactions: 1 residue: pdb=" N ASER B 266 " occ=0.31 ... (10 atoms not shown) pdb=" OG BSER B 266 " occ=0.69 Time building chain proxies: 9.35, per 1000 atoms: 0.63 Number of scatterers: 14856 At special positions: 0 Unit cell: (180.94, 133.63, 113.71, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) Zn 1 29.99 S 76 16.00 P 10 15.00 O 2815 8.00 N 2512 7.00 C 9442 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: 3.57 Conformation dependent library (CDL) restraints added in 2.0 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN A2301 " pdb="ZN ZN A2301 " - pdb=" NE2 HIS A1347 " pdb="ZN ZN A2301 " - pdb=" ND1 HIS A1345 " pdb="ZN ZN A2301 " - pdb=" SG CYS A1153 " pdb="ZN ZN A2301 " - pdb=" SG CYS A1150 " Number of angles added : 1 3686 Ramachandran restraints generated. 1843 Oldfield, 0 Emsley, 1843 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 3546 Finding SS restraints... Secondary structure from input PDB file: 87 helices and 8 sheets defined 58.2% alpha, 4.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.77 Creating SS restraints... Processing helix chain 'A' and resid 21 through 30 removed outlier: 3.727A pdb=" N VAL A 25 " --> pdb=" O GLN A 21 " (cutoff:3.500A) Processing helix chain 'A' and resid 38 through 43 Processing helix chain 'A' and resid 51 through 55 removed outlier: 3.871A pdb=" N LYS A 54 " --> pdb=" O TYR A 51 " (cutoff:3.500A) Processing helix chain 'A' and resid 56 through 63 Processing helix chain 'A' and resid 72 through 75 removed outlier: 3.666A pdb=" N PHE A 75 " --> pdb=" O PRO A 72 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 72 through 75' Processing helix chain 'A' and resid 76 through 83 Processing helix chain 'A' and resid 100 through 122 Processing helix chain 'A' and resid 132 through 142 Processing helix chain 'A' and resid 145 through 163 removed outlier: 3.832A pdb=" N PHE A 150 " --> pdb=" O LEU A 146 " (cutoff:3.500A) Processing helix chain 'A' and resid 196 through 198 No H-bonds generated for 'chain 'A' and resid 196 through 198' Processing helix chain 'A' and resid 206 through 210 Processing helix chain 'A' and resid 214 through 223 removed outlier: 3.620A pdb=" N LYS A 219 " --> pdb=" O THR A 215 " (cutoff:3.500A) Processing helix chain 'A' and resid 234 through 261 removed outlier: 3.504A pdb=" N ILE A 238 " --> pdb=" O ALA A 234 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N GLU A 258 " --> pdb=" O SER A 254 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N VAL A 259 " --> pdb=" O LYS A 255 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N GLU A 260 " --> pdb=" O ILE A 256 " (cutoff:3.500A) Processing helix chain 'A' and resid 271 through 288 Processing helix chain 'A' and resid 291 through 296 Processing helix chain 'A' and resid 297 through 308 Processing helix chain 'A' and resid 317 through 334 Processing helix chain 'A' and resid 341 through 348 Processing helix chain 'A' and resid 349 through 357 Processing helix chain 'A' and resid 361 through 369 Processing helix chain 'A' and resid 381 through 391 removed outlier: 3.551A pdb=" N ALA A 385 " --> pdb=" O HIS A 381 " (cutoff:3.500A) Processing helix chain 'A' and resid 400 through 422 removed outlier: 3.518A pdb=" N ILE A 404 " --> pdb=" O ARG A 400 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N SER A 422 " --> pdb=" O HIS A 418 " (cutoff:3.500A) Processing helix chain 'A' and resid 432 through 436 Processing helix chain 'A' and resid 439 through 446 Processing helix chain 'A' and resid 457 through 464 removed outlier: 3.501A pdb=" N HIS A 463 " --> pdb=" O GLU A 460 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEU A 464 " --> pdb=" O PHE A 461 " (cutoff:3.500A) Processing helix chain 'A' and resid 490 through 498 removed outlier: 3.655A pdb=" N TRP A 494 " --> pdb=" O ARG A 491 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ASP A 495 " --> pdb=" O THR A 492 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N VAL A 497 " --> pdb=" O TRP A 494 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N PHE A 498 " --> pdb=" O ASP A 495 " (cutoff:3.500A) Processing helix chain 'A' and resid 499 through 504 Processing helix chain 'A' and resid 516 through 521 removed outlier: 3.752A pdb=" N LEU A 521 " --> pdb=" O PRO A 517 " (cutoff:3.500A) Processing helix chain 'A' and resid 527 through 537 Processing helix chain 'A' and resid 538 through 542 removed outlier: 3.617A pdb=" N LEU A 542 " --> pdb=" O GLU A 539 " (cutoff:3.500A) Processing helix chain 'A' and resid 567 through 584 removed outlier: 3.676A pdb=" N ASP A 583 " --> pdb=" O ALA A 579 " (cutoff:3.500A) Processing helix chain 'A' and resid 596 through 600 removed outlier: 3.969A pdb=" N GLU A 600 " --> pdb=" O THR A 597 " (cutoff:3.500A) Processing helix chain 'A' and resid 601 through 610 Processing helix chain 'A' and resid 636 through 640 removed outlier: 3.686A pdb=" N PHE A 640 " --> pdb=" O ASN A 637 " (cutoff:3.500A) Processing helix chain 'A' and resid 641 through 656 Proline residue: A 647 - end of helix removed outlier: 3.590A pdb=" N TYR A 656 " --> pdb=" O CYS A 652 " (cutoff:3.500A) Processing helix chain 'A' and resid 663 through 669 Processing helix chain 'A' and resid 712 through 731 Processing helix chain 'A' and resid 759 through 783 removed outlier: 4.251A pdb=" N GLN A 763 " --> pdb=" O ASP A 759 " (cutoff:3.500A) Processing helix chain 'A' and resid 815 through 820 removed outlier: 3.600A pdb=" N THR A 820 " --> pdb=" O LEU A 816 " (cutoff:3.500A) Processing helix chain 'A' and resid 832 through 850 removed outlier: 3.853A pdb=" N GLU A 850 " --> pdb=" O ARG A 846 " (cutoff:3.500A) Processing helix chain 'A' and resid 854 through 875 removed outlier: 3.533A pdb=" N ARG A 858 " --> pdb=" O ILE A 854 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N PHE A 866 " --> pdb=" O ALA A 862 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N PHE A 867 " --> pdb=" O PHE A 863 " (cutoff:3.500A) Processing helix chain 'A' and resid 884 through 889 removed outlier: 3.928A pdb=" N LEU A 888 " --> pdb=" O ASP A 884 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N THR A 889 " --> pdb=" O LEU A 885 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 884 through 889' Processing helix chain 'A' and resid 895 through 903 Processing helix chain 'A' and resid 906 through 910 Processing helix chain 'A' and resid 916 through 921 Processing helix chain 'A' and resid 927 through 943 removed outlier: 3.503A pdb=" N ILE A 943 " --> pdb=" O TYR A 939 " (cutoff:3.500A) Processing helix chain 'A' and resid 948 through 955 removed outlier: 4.235A pdb=" N LYS A 955 " --> pdb=" O PRO A 951 " (cutoff:3.500A) Processing helix chain 'A' and resid 961 through 968 Processing helix chain 'A' and resid 974 through 978 removed outlier: 3.623A pdb=" N GLN A 978 " --> pdb=" O PRO A 975 " (cutoff:3.500A) Processing helix chain 'A' and resid 980 through 994 removed outlier: 3.701A pdb=" N LEU A 994 " --> pdb=" O ARG A 990 " (cutoff:3.500A) Processing helix chain 'A' and resid 1000 through 1005 removed outlier: 3.510A pdb=" N LEU A1004 " --> pdb=" O LEU A1000 " (cutoff:3.500A) Processing helix chain 'A' and resid 1008 through 1021 Processing helix chain 'A' and resid 1027 through 1036 removed outlier: 3.789A pdb=" N ALA A1031 " --> pdb=" O MET A1027 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N SER A1036 " --> pdb=" O ALA A1032 " (cutoff:3.500A) Processing helix chain 'A' and resid 1038 through 1048 Processing helix chain 'A' and resid 1052 through 1059 Processing helix chain 'A' and resid 1059 through 1064 Processing helix chain 'A' and resid 1069 through 1085 removed outlier: 3.559A pdb=" N ARG A1073 " --> pdb=" O PRO A1069 " (cutoff:3.500A) Processing helix chain 'A' and resid 1095 through 1101 removed outlier: 4.085A pdb=" N ALA A1099 " --> pdb=" O ILE A1095 " (cutoff:3.500A) Processing helix chain 'A' and resid 1105 through 1117 Processing helix chain 'A' and resid 1134 through 1138 Processing helix chain 'A' and resid 1150 through 1155 Processing helix chain 'A' and resid 1182 through 1184 No H-bonds generated for 'chain 'A' and resid 1182 through 1184' Processing helix chain 'A' and resid 1213 through 1230 Processing helix chain 'A' and resid 1235 through 1245 removed outlier: 3.817A pdb=" N ILE A1240 " --> pdb=" O SER A1236 " (cutoff:3.500A) removed outlier: 4.546A pdb=" N LYS A1241 " --> pdb=" O ASP A1237 " (cutoff:3.500A) Proline residue: A1242 - end of helix Processing helix chain 'A' and resid 1266 through 1273 removed outlier: 3.676A pdb=" N ARG A1270 " --> pdb=" O ASN A1266 " (cutoff:3.500A) Processing helix chain 'A' and resid 1287 through 1290 removed outlier: 3.556A pdb=" N THR A1290 " --> pdb=" O ASN A1287 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1287 through 1290' Processing helix chain 'A' and resid 1296 through 1300 Processing helix chain 'A' and resid 1315 through 1331 Processing helix chain 'B' and resid 82 through 119 Processing helix chain 'B' and resid 123 through 149 removed outlier: 3.557A pdb=" N THR B 127 " --> pdb=" O ASP B 123 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N SER B 129 " --> pdb=" O ALA B 125 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N SER B 130 " --> pdb=" O LYS B 126 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N THR B 149 " --> pdb=" O LEU B 145 " (cutoff:3.500A) Processing helix chain 'B' and resid 155 through 165 removed outlier: 3.608A pdb=" N ALA B 164 " --> pdb=" O GLU B 160 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N GLU B 165 " --> pdb=" O ALA B 161 " (cutoff:3.500A) Processing helix chain 'B' and resid 178 through 187 removed outlier: 3.517A pdb=" N SER B 187 " --> pdb=" O GLY B 183 " (cutoff:3.500A) Processing helix chain 'B' and resid 193 through 205 Processing helix chain 'B' and resid 206 through 208 No H-bonds generated for 'chain 'B' and resid 206 through 208' Processing helix chain 'B' and resid 220 through 231 removed outlier: 3.764A pdb=" N HIS B 231 " --> pdb=" O ILE B 227 " (cutoff:3.500A) Processing helix chain 'B' and resid 237 through 254 removed outlier: 3.752A pdb=" N GLN B 241 " --> pdb=" O THR B 237 " (cutoff:3.500A) Processing helix chain 'B' and resid 255 through 270 removed outlier: 3.524A pdb=" N ILE B 259 " --> pdb=" O SER B 255 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N GLY B 270 " --> pdb=" O ASER B 266 " (cutoff:3.500A) Processing helix chain 'B' and resid 272 through 284 Processing helix chain 'B' and resid 304 through 309 removed outlier: 3.724A pdb=" N GLN B 308 " --> pdb=" O ARG B 305 " (cutoff:3.500A) removed outlier: 5.102A pdb=" N LYS B 309 " --> pdb=" O ALA B 306 " (cutoff:3.500A) Processing helix chain 'C' and resid 82 through 116 removed outlier: 4.525A pdb=" N ASN C 116 " --> pdb=" O THR C 112 " (cutoff:3.500A) Processing helix chain 'C' and resid 120 through 143 removed outlier: 3.909A pdb=" N ASP C 143 " --> pdb=" O VAL C 139 " (cutoff:3.500A) Processing helix chain 'C' and resid 152 through 165 Processing helix chain 'D' and resid 83 through 112 Processing helix chain 'D' and resid 113 through 117 removed outlier: 3.883A pdb=" N ASN D 116 " --> pdb=" O SER D 113 " (cutoff:3.500A) Processing helix chain 'D' and resid 118 through 146 removed outlier: 3.875A pdb=" N TYR D 122 " --> pdb=" O LEU D 118 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N ASP D 123 " --> pdb=" O LYS D 119 " (cutoff:3.500A) removed outlier: 5.610A pdb=" N MET D 124 " --> pdb=" O PRO D 120 " (cutoff:3.500A) Processing helix chain 'E' and resid 81 through 117 Processing helix chain 'E' and resid 118 through 144 removed outlier: 3.547A pdb=" N TYR E 122 " --> pdb=" O LEU E 118 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N LEU E 144 " --> pdb=" O ALA E 140 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 173 through 177 Processing sheet with id=AA2, first strand: chain 'A' and resid 398 through 399 removed outlier: 3.565A pdb=" N VAL C 146 " --> pdb=" O TYR B 176 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 549 through 552 Processing sheet with id=AA4, first strand: chain 'A' and resid 734 through 740 removed outlier: 3.938A pdb=" N LYS A 734 " --> pdb=" O LEU A 749 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 798 through 801 Processing sheet with id=AA6, first strand: chain 'A' and resid 1139 through 1141 Processing sheet with id=AA7, first strand: chain 'A' and resid 1175 through 1176 removed outlier: 4.113A pdb=" N SER A1175 " --> pdb=" O ILE A1187 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 294 through 296 745 hydrogen bonds defined for protein. 2134 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 4.89 Time building geometry restraints manager: 4.07 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: 4639 1.34 - 1.46: 2192 1.46 - 1.57: 8248 1.57 - 1.69: 19 1.69 - 1.81: 111 Bond restraints: 15209 Sorted by residual: bond pdb=" C ALA B 291 " pdb=" N PRO B 292 " ideal model delta sigma weight residual 1.331 1.370 -0.039 8.70e-03 1.32e+04 1.97e+01 bond pdb=" CA PRO B 292 " pdb=" C PRO B 292 " ideal model delta sigma weight residual 1.514 1.538 -0.024 5.50e-03 3.31e+04 1.93e+01 bond pdb=" N VAL B 294 " pdb=" CA VAL B 294 " ideal model delta sigma weight residual 1.459 1.495 -0.036 1.27e-02 6.20e+03 8.00e+00 bond pdb=" C PRO B 292 " pdb=" O PRO B 292 " ideal model delta sigma weight residual 1.246 1.222 0.024 8.50e-03 1.38e+04 7.74e+00 bond pdb=" N GLU C 178 " pdb=" CA GLU C 178 " ideal model delta sigma weight residual 1.462 1.488 -0.026 1.26e-02 6.30e+03 4.30e+00 ... (remaining 15204 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.10: 20420 2.10 - 4.19: 248 4.19 - 6.29: 41 6.29 - 8.39: 7 8.39 - 10.49: 3 Bond angle restraints: 20719 Sorted by residual: angle pdb=" N PRO B 292 " pdb=" CA PRO B 292 " pdb=" C PRO B 292 " ideal model delta sigma weight residual 110.47 115.68 -5.21 9.60e-01 1.09e+00 2.95e+01 angle pdb=" C LEU C 118 " pdb=" N LYS C 119 " pdb=" CA LYS C 119 " ideal model delta sigma weight residual 121.80 132.29 -10.49 2.44e+00 1.68e-01 1.85e+01 angle pdb=" N ILE A1103 " pdb=" CA ILE A1103 " pdb=" C ILE A1103 " ideal model delta sigma weight residual 111.62 108.85 2.77 7.90e-01 1.60e+00 1.23e+01 angle pdb=" N PRO B 292 " pdb=" CA PRO B 292 " pdb=" CB PRO B 292 " ideal model delta sigma weight residual 103.19 105.14 -1.95 5.60e-01 3.19e+00 1.21e+01 angle pdb=" C SER A 750 " pdb=" N VAL A 751 " pdb=" CA VAL A 751 " ideal model delta sigma weight residual 121.97 128.16 -6.19 1.80e+00 3.09e-01 1.18e+01 ... (remaining 20714 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.63: 8980 35.63 - 71.27: 202 71.27 - 106.90: 19 106.90 - 142.54: 0 142.54 - 178.17: 1 Dihedral angle restraints: 9202 sinusoidal: 3739 harmonic: 5463 Sorted by residual: dihedral pdb=" O4' C G 7 " pdb=" C1' C G 7 " pdb=" N1 C G 7 " pdb=" C2 C G 7 " ideal model delta sinusoidal sigma weight residual -128.00 50.17 -178.17 1 1.70e+01 3.46e-03 6.64e+01 dihedral pdb=" CA SER A 431 " pdb=" C SER A 431 " pdb=" N ASP A 432 " pdb=" CA ASP A 432 " ideal model delta harmonic sigma weight residual 180.00 154.46 25.54 0 5.00e+00 4.00e-02 2.61e+01 dihedral pdb=" CA HIS A 466 " pdb=" C HIS A 466 " pdb=" N PRO A 467 " pdb=" CA PRO A 467 " ideal model delta harmonic sigma weight residual 180.00 163.83 16.17 0 5.00e+00 4.00e-02 1.05e+01 ... (remaining 9199 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.046: 1900 0.046 - 0.092: 387 0.092 - 0.139: 90 0.139 - 0.185: 4 0.185 - 0.231: 2 Chirality restraints: 2383 Sorted by residual: chirality pdb=" CB ILE A 454 " pdb=" CA ILE A 454 " pdb=" CG1 ILE A 454 " pdb=" CG2 ILE A 454 " both_signs ideal model delta sigma weight residual False 2.64 2.41 0.23 2.00e-01 2.50e+01 1.33e+00 chirality pdb=" CB VAL B 294 " pdb=" CA VAL B 294 " pdb=" CG1 VAL B 294 " pdb=" CG2 VAL B 294 " both_signs ideal model delta sigma weight residual False -2.63 -2.44 -0.19 2.00e-01 2.50e+01 9.31e-01 chirality pdb=" CB ILE B 280 " pdb=" CA ILE B 280 " pdb=" CG1 ILE B 280 " pdb=" CG2 ILE B 280 " both_signs ideal model delta sigma weight residual False 2.64 2.50 0.14 2.00e-01 2.50e+01 5.10e-01 ... (remaining 2380 not shown) Planarity restraints: 2616 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C LYS A1145 " -0.035 5.00e-02 4.00e+02 5.38e-02 4.62e+00 pdb=" N PRO A1146 " 0.093 5.00e-02 4.00e+02 pdb=" CA PRO A1146 " -0.027 5.00e-02 4.00e+02 pdb=" CD PRO A1146 " -0.030 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CB TRP A1085 " 0.012 2.00e-02 2.50e+03 1.28e-02 4.07e+00 pdb=" CG TRP A1085 " -0.034 2.00e-02 2.50e+03 pdb=" CD1 TRP A1085 " 0.017 2.00e-02 2.50e+03 pdb=" CD2 TRP A1085 " -0.000 2.00e-02 2.50e+03 pdb=" NE1 TRP A1085 " -0.001 2.00e-02 2.50e+03 pdb=" CE2 TRP A1085 " -0.000 2.00e-02 2.50e+03 pdb=" CE3 TRP A1085 " 0.003 2.00e-02 2.50e+03 pdb=" CZ2 TRP A1085 " -0.001 2.00e-02 2.50e+03 pdb=" CZ3 TRP A1085 " 0.003 2.00e-02 2.50e+03 pdb=" CH2 TRP A1085 " 0.001 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA THR D 127 " -0.009 2.00e-02 2.50e+03 1.86e-02 3.46e+00 pdb=" C THR D 127 " 0.032 2.00e-02 2.50e+03 pdb=" O THR D 127 " -0.012 2.00e-02 2.50e+03 pdb=" N ILE D 128 " -0.011 2.00e-02 2.50e+03 ... (remaining 2613 not shown) Histogram of nonbonded interaction distances: 2.23 - 2.77: 2661 2.77 - 3.30: 14371 3.30 - 3.83: 23359 3.83 - 4.37: 26543 4.37 - 4.90: 47958 Nonbonded interactions: 114892 Sorted by model distance: nonbonded pdb=" O MET D 124 " pdb=" OG1 THR D 127 " model vdw 2.234 3.040 nonbonded pdb=" O ARG D 110 " pdb=" OG SER D 113 " model vdw 2.289 3.040 nonbonded pdb=" NH1 ARG A1029 " pdb=" OD1 ASN A1272 " model vdw 2.294 3.120 nonbonded pdb=" OE1 GLU A1218 " pdb=" NH2 ARG A1247 " model vdw 2.295 3.120 nonbonded pdb=" O ALA A1097 " pdb=" OG1 THR A1101 " model vdw 2.301 3.040 ... (remaining 114887 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 'D' and (resid 82 through 97 or (resid 98 and (name N or name CA or name \ C or name O or name CB )) or resid 99 through 118 or (resid 119 and (name N or n \ ame CA or name C or name O or name CB )) or resid 120 through 146)) selection = (chain 'E' and (resid 82 through 99 or (resid 100 and (name N or name CA or name \ C or name O or name CB )) or resid 101 through 132 or (resid 133 and (name N or \ name CA or name C or name O or name CB )) or resid 134 through 146)) } 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=0.31 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: 3.240 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: 0.570 Check model and map are aligned: 0.100 Set scattering table: 0.130 Process input model: 36.830 Find NCS groups from input model: 0.200 Set up NCS constraints: 0.060 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:2.770 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 43.920 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8292 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 0.050 15213 Z= 0.140 Angle : 0.577 10.485 20720 Z= 0.309 Chirality : 0.039 0.231 2383 Planarity : 0.004 0.054 2616 Dihedral : 15.437 178.169 5656 Min Nonbonded Distance : 2.234 Molprobity Statistics. All-atom Clashscore : 5.28 Ramachandran Plot: Outliers : 0.49 % Allowed : 5.65 % Favored : 93.86 % Rotamer: Outliers : 0.06 % Allowed : 0.49 % Favored : 99.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % 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: 0.77 (0.21), residues: 1843 helix: 1.71 (0.17), residues: 972 sheet: 1.17 (0.59), residues: 88 loop : -1.16 (0.23), residues: 783 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.001 TRP A1085 HIS 0.005 0.001 HIS A 795 PHE 0.013 0.001 PHE A 548 TYR 0.013 0.001 TYR D 122 ARG 0.004 0.000 ARG B 133 Details of bonding type rmsd hydrogen bonds : bond 0.14878 ( 745) hydrogen bonds : angle 4.87390 ( 2134) metal coordination : bond 0.00490 ( 4) metal coordination : angle 2.01368 ( 1) covalent geometry : bond 0.00266 (15209) covalent geometry : angle 0.57725 (20719) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3686 Ramachandran restraints generated. 1843 Oldfield, 0 Emsley, 1843 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3686 Ramachandran restraints generated. 1843 Oldfield, 0 Emsley, 1843 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 252 residues out of total 1641 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 251 time to evaluate : 1.814 Fit side-chains REVERT: A 894 LEU cc_start: 0.8835 (tp) cc_final: 0.8555 (tp) REVERT: B 115 GLU cc_start: 0.8905 (tp30) cc_final: 0.8704 (tp30) REVERT: B 124 MET cc_start: 0.6170 (ptp) cc_final: 0.5807 (ptp) REVERT: B 305 ARG cc_start: 0.7081 (tpp-160) cc_final: 0.6619 (ttp-170) REVERT: C 133 ARG cc_start: 0.7850 (ttp-110) cc_final: 0.7594 (ttt-90) outliers start: 1 outliers final: 0 residues processed: 252 average time/residue: 0.2831 time to fit residues: 103.8436 Evaluate side-chains 207 residues out of total 1641 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 207 time to evaluate : 1.646 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 184 random chunks: chunk 155 optimal weight: 3.9990 chunk 139 optimal weight: 10.0000 chunk 77 optimal weight: 2.9990 chunk 47 optimal weight: 3.9990 chunk 94 optimal weight: 0.0470 chunk 74 optimal weight: 0.7980 chunk 144 optimal weight: 0.0870 chunk 55 optimal weight: 0.9980 chunk 87 optimal weight: 1.9990 chunk 107 optimal weight: 1.9990 chunk 167 optimal weight: 2.9990 overall best weight: 0.7858 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 423 GLN A 761 GLN ** A 795 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 98 GLN ** B 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3736 r_free = 0.3736 target = 0.144417 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3263 r_free = 0.3263 target = 0.108530 restraints weight = 35889.068| |-----------------------------------------------------------------------------| r_work (start): 0.3253 rms_B_bonded: 4.17 r_work: 0.2924 rms_B_bonded: 4.41 restraints_weight: 0.5000 r_work (final): 0.2924 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2924 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2924 r_free = 0.2924 target_work(ls_wunit_k1) = 0.086 | | occupancies: max = 1.00 min = 0.31 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2924 r_free = 0.2924 target_work(ls_wunit_k1) = 0.086 | | occupancies: max = 1.00 min = 0.29 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2924 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8657 moved from start: 0.0817 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 15213 Z= 0.127 Angle : 0.566 10.187 20720 Z= 0.289 Chirality : 0.040 0.207 2383 Planarity : 0.004 0.056 2616 Dihedral : 8.895 178.570 2164 Min Nonbonded Distance : 2.489 Molprobity Statistics. All-atom Clashscore : 4.51 Ramachandran Plot: Outliers : 0.49 % Allowed : 5.60 % Favored : 93.91 % Rotamer: Outliers : 0.98 % Allowed : 7.02 % Favored : 92.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % 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: 1.01 (0.20), residues: 1843 helix: 1.97 (0.17), residues: 984 sheet: 1.23 (0.60), residues: 88 loop : -1.18 (0.23), residues: 771 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP A1085 HIS 0.005 0.001 HIS B 166 PHE 0.015 0.001 PHE A 548 TYR 0.025 0.001 TYR D 122 ARG 0.004 0.000 ARG B 133 Details of bonding type rmsd hydrogen bonds : bond 0.04435 ( 745) hydrogen bonds : angle 3.72767 ( 2134) metal coordination : bond 0.00498 ( 4) metal coordination : angle 3.52868 ( 1) covalent geometry : bond 0.00288 (15209) covalent geometry : angle 0.56519 (20719) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3686 Ramachandran restraints generated. 1843 Oldfield, 0 Emsley, 1843 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3686 Ramachandran restraints generated. 1843 Oldfield, 0 Emsley, 1843 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 227 residues out of total 1641 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 211 time to evaluate : 1.742 Fit side-chains REVERT: B 124 MET cc_start: 0.6831 (ptp) cc_final: 0.6503 (ptp) REVERT: B 197 ARG cc_start: 0.8933 (ttm-80) cc_final: 0.8714 (ttm170) REVERT: B 305 ARG cc_start: 0.6911 (tpp-160) cc_final: 0.6251 (ttm170) REVERT: C 133 ARG cc_start: 0.8253 (ttp-110) cc_final: 0.7991 (ttt-90) outliers start: 16 outliers final: 13 residues processed: 217 average time/residue: 0.2925 time to fit residues: 92.1983 Evaluate side-chains 207 residues out of total 1641 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 194 time to evaluate : 1.513 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 179 LEU Chi-restraints excluded: chain A residue 429 VAL Chi-restraints excluded: chain A residue 559 VAL Chi-restraints excluded: chain A residue 747 THR Chi-restraints excluded: chain A residue 817 LYS Chi-restraints excluded: chain A residue 993 THR Chi-restraints excluded: chain A residue 1046 ILE Chi-restraints excluded: chain A residue 1172 HIS Chi-restraints excluded: chain A residue 1229 VAL Chi-restraints excluded: chain A residue 1248 VAL Chi-restraints excluded: chain A residue 1367 LEU Chi-restraints excluded: chain B residue 118 LEU Chi-restraints excluded: chain D residue 114 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 184 random chunks: chunk 110 optimal weight: 5.9990 chunk 71 optimal weight: 3.9990 chunk 15 optimal weight: 1.9990 chunk 63 optimal weight: 1.9990 chunk 173 optimal weight: 0.8980 chunk 87 optimal weight: 0.0470 chunk 153 optimal weight: 6.9990 chunk 50 optimal weight: 0.0270 chunk 183 optimal weight: 5.9990 chunk 178 optimal weight: 8.9990 chunk 180 optimal weight: 8.9990 overall best weight: 0.9940 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 423 GLN ** A 795 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 924 ASN ** B 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3720 r_free = 0.3720 target = 0.143083 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 28)----------------| | r_work = 0.3268 r_free = 0.3268 target = 0.108415 restraints weight = 44622.061| |-----------------------------------------------------------------------------| r_work (start): 0.3247 rms_B_bonded: 5.57 r_work: 0.2831 rms_B_bonded: 5.46 restraints_weight: 2.0000 r_work (final): 0.2831 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2831 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2831 r_free = 0.2831 target_work(ls_wunit_k1) = 0.080 | | occupancies: max = 1.00 min = 0.29 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2831 r_free = 0.2831 target_work(ls_wunit_k1) = 0.080 | | occupancies: max = 1.00 min = 0.29 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2831 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8734 moved from start: 0.1089 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 15213 Z= 0.139 Angle : 0.560 10.151 20720 Z= 0.286 Chirality : 0.040 0.164 2383 Planarity : 0.004 0.055 2616 Dihedral : 8.927 179.092 2164 Min Nonbonded Distance : 2.490 Molprobity Statistics. All-atom Clashscore : 4.30 Ramachandran Plot: Outliers : 0.49 % Allowed : 5.87 % Favored : 93.64 % Rotamer: Outliers : 1.54 % Allowed : 8.98 % Favored : 89.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % 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: 1.00 (0.20), residues: 1843 helix: 2.00 (0.17), residues: 984 sheet: 1.30 (0.64), residues: 78 loop : -1.23 (0.22), residues: 781 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP A1085 HIS 0.004 0.001 HIS B 166 PHE 0.017 0.001 PHE A 548 TYR 0.024 0.001 TYR D 122 ARG 0.002 0.000 ARG E 110 Details of bonding type rmsd hydrogen bonds : bond 0.04265 ( 745) hydrogen bonds : angle 3.60651 ( 2134) metal coordination : bond 0.00416 ( 4) metal coordination : angle 2.87672 ( 1) covalent geometry : bond 0.00322 (15209) covalent geometry : angle 0.56011 (20719) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3686 Ramachandran restraints generated. 1843 Oldfield, 0 Emsley, 1843 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3686 Ramachandran restraints generated. 1843 Oldfield, 0 Emsley, 1843 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 230 residues out of total 1641 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 205 time to evaluate : 1.797 Fit side-chains REVERT: A 1221 GLU cc_start: 0.7981 (mp0) cc_final: 0.7776 (mp0) REVERT: B 278 ILE cc_start: 0.7707 (mm) cc_final: 0.7421 (mt) REVERT: B 305 ARG cc_start: 0.6941 (tpp-160) cc_final: 0.6522 (ttp-170) REVERT: C 133 ARG cc_start: 0.8397 (ttp-110) cc_final: 0.8145 (ttt-90) REVERT: D 126 LYS cc_start: 0.8579 (mttm) cc_final: 0.8327 (mmtp) REVERT: D 132 ASN cc_start: 0.9132 (t0) cc_final: 0.8788 (m-40) outliers start: 25 outliers final: 18 residues processed: 221 average time/residue: 0.3019 time to fit residues: 96.5169 Evaluate side-chains 213 residues out of total 1641 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 195 time to evaluate : 1.746 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 74 ASP Chi-restraints excluded: chain A residue 179 LEU Chi-restraints excluded: chain A residue 197 LEU Chi-restraints excluded: chain A residue 200 LEU Chi-restraints excluded: chain A residue 429 VAL Chi-restraints excluded: chain A residue 559 VAL Chi-restraints excluded: chain A residue 747 THR Chi-restraints excluded: chain A residue 792 THR Chi-restraints excluded: chain A residue 817 LYS Chi-restraints excluded: chain A residue 993 THR Chi-restraints excluded: chain A residue 1172 HIS Chi-restraints excluded: chain A residue 1229 VAL Chi-restraints excluded: chain A residue 1248 VAL Chi-restraints excluded: chain A residue 1362 THR Chi-restraints excluded: chain A residue 1367 LEU Chi-restraints excluded: chain B residue 198 GLU Chi-restraints excluded: chain D residue 114 LEU Chi-restraints excluded: chain E residue 128 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 184 random chunks: chunk 175 optimal weight: 0.7980 chunk 131 optimal weight: 1.9990 chunk 27 optimal weight: 0.6980 chunk 117 optimal weight: 0.3980 chunk 52 optimal weight: 3.9990 chunk 116 optimal weight: 0.9980 chunk 21 optimal weight: 0.3980 chunk 100 optimal weight: 2.9990 chunk 44 optimal weight: 0.0370 chunk 146 optimal weight: 4.9990 chunk 111 optimal weight: 3.9990 overall best weight: 0.4658 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 795 HIS A 924 ASN ** B 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 116 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3738 r_free = 0.3738 target = 0.144519 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.3296 r_free = 0.3296 target = 0.110265 restraints weight = 48949.984| |-----------------------------------------------------------------------------| r_work (start): 0.3275 rms_B_bonded: 5.97 r_work (final): 0.3275 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3279 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3279 r_free = 0.3279 target_work(ls_wunit_k1) = 0.109 | | occupancies: max = 1.00 min = 0.29 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3279 r_free = 0.3279 target_work(ls_wunit_k1) = 0.109 | | occupancies: max = 1.00 min = 0.36 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3279 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8304 moved from start: 0.1215 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.027 15213 Z= 0.106 Angle : 0.535 10.454 20720 Z= 0.272 Chirality : 0.039 0.153 2383 Planarity : 0.004 0.055 2616 Dihedral : 8.844 178.410 2164 Min Nonbonded Distance : 2.506 Molprobity Statistics. All-atom Clashscore : 4.30 Ramachandran Plot: Outliers : 0.49 % Allowed : 5.33 % Favored : 94.18 % Rotamer: Outliers : 1.17 % Allowed : 10.58 % Favored : 88.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % 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: 1.10 (0.21), residues: 1843 helix: 2.09 (0.17), residues: 984 sheet: 1.27 (0.64), residues: 78 loop : -1.19 (0.23), residues: 781 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A1085 HIS 0.004 0.001 HIS B 166 PHE 0.012 0.001 PHE A 270 TYR 0.021 0.001 TYR D 122 ARG 0.005 0.000 ARG B 197 Details of bonding type rmsd hydrogen bonds : bond 0.03524 ( 745) hydrogen bonds : angle 3.50718 ( 2134) metal coordination : bond 0.00491 ( 4) metal coordination : angle 2.87155 ( 1) covalent geometry : bond 0.00226 (15209) covalent geometry : angle 0.53436 (20719) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3686 Ramachandran restraints generated. 1843 Oldfield, 0 Emsley, 1843 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3686 Ramachandran restraints generated. 1843 Oldfield, 0 Emsley, 1843 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 234 residues out of total 1641 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 215 time to evaluate : 1.566 Fit side-chains REVERT: A 1221 GLU cc_start: 0.7021 (mp0) cc_final: 0.6791 (mp0) REVERT: B 197 ARG cc_start: 0.8618 (ttm-80) cc_final: 0.8374 (ttm170) REVERT: B 211 GLU cc_start: 0.8281 (mm-30) cc_final: 0.7797 (mm-30) REVERT: B 278 ILE cc_start: 0.7704 (mm) cc_final: 0.7373 (mt) REVERT: B 305 ARG cc_start: 0.7223 (tpp-160) cc_final: 0.6591 (ttm170) REVERT: C 133 ARG cc_start: 0.8013 (ttp-110) cc_final: 0.7707 (ttt-90) REVERT: D 132 ASN cc_start: 0.8830 (t0) cc_final: 0.8584 (m-40) outliers start: 19 outliers final: 13 residues processed: 226 average time/residue: 0.2698 time to fit residues: 89.2118 Evaluate side-chains 209 residues out of total 1641 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 196 time to evaluate : 1.563 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 179 LEU Chi-restraints excluded: chain A residue 197 LEU Chi-restraints excluded: chain A residue 429 VAL Chi-restraints excluded: chain A residue 747 THR Chi-restraints excluded: chain A residue 817 LYS Chi-restraints excluded: chain A residue 1172 HIS Chi-restraints excluded: chain A residue 1186 THR Chi-restraints excluded: chain A residue 1248 VAL Chi-restraints excluded: chain A residue 1367 LEU Chi-restraints excluded: chain B residue 118 LEU Chi-restraints excluded: chain B residue 198 GLU Chi-restraints excluded: chain D residue 114 LEU Chi-restraints excluded: chain E residue 128 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 184 random chunks: chunk 106 optimal weight: 0.6980 chunk 16 optimal weight: 5.9990 chunk 136 optimal weight: 10.0000 chunk 96 optimal weight: 0.3980 chunk 138 optimal weight: 8.9990 chunk 117 optimal weight: 1.9990 chunk 163 optimal weight: 6.9990 chunk 0 optimal weight: 3.9990 chunk 80 optimal weight: 1.9990 chunk 40 optimal weight: 1.9990 chunk 150 optimal weight: 0.7980 overall best weight: 1.1784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 446 ASN A 663 ASN ** A 795 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 924 ASN ** B 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3706 r_free = 0.3706 target = 0.141906 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3229 r_free = 0.3229 target = 0.106283 restraints weight = 31586.937| |-----------------------------------------------------------------------------| r_work (start): 0.3221 rms_B_bonded: 3.30 r_work: 0.2928 rms_B_bonded: 3.74 restraints_weight: 0.5000 r_work (final): 0.2928 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2929 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2929 r_free = 0.2929 target_work(ls_wunit_k1) = 0.086 | | occupancies: max = 1.00 min = 0.36 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2929 r_free = 0.2929 target_work(ls_wunit_k1) = 0.086 | | occupancies: max = 1.00 min = 0.36 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2929 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8654 moved from start: 0.1356 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.054 15213 Z= 0.154 Angle : 0.572 10.284 20720 Z= 0.292 Chirality : 0.041 0.150 2383 Planarity : 0.004 0.055 2616 Dihedral : 8.912 179.281 2164 Min Nonbonded Distance : 2.480 Molprobity Statistics. All-atom Clashscore : 4.61 Ramachandran Plot: Outliers : 0.49 % Allowed : 5.98 % Favored : 93.53 % Rotamer: Outliers : 1.78 % Allowed : 12.06 % Favored : 86.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % 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: 1.01 (0.21), residues: 1843 helix: 2.04 (0.17), residues: 984 sheet: 1.29 (0.64), residues: 78 loop : -1.27 (0.23), residues: 781 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 191 HIS 0.007 0.001 HIS B 166 PHE 0.019 0.001 PHE A 548 TYR 0.015 0.001 TYR D 122 ARG 0.004 0.000 ARG B 197 Details of bonding type rmsd hydrogen bonds : bond 0.04196 ( 745) hydrogen bonds : angle 3.57140 ( 2134) metal coordination : bond 0.00425 ( 4) metal coordination : angle 2.22973 ( 1) covalent geometry : bond 0.00368 (15209) covalent geometry : angle 0.57155 (20719) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3686 Ramachandran restraints generated. 1843 Oldfield, 0 Emsley, 1843 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3686 Ramachandran restraints generated. 1843 Oldfield, 0 Emsley, 1843 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 239 residues out of total 1641 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 210 time to evaluate : 1.530 Fit side-chains REVERT: A 767 ASP cc_start: 0.7909 (t0) cc_final: 0.7586 (t0) REVERT: A 918 GLU cc_start: 0.8985 (tm-30) cc_final: 0.8470 (tm-30) REVERT: A 1295 SER cc_start: 0.8354 (p) cc_final: 0.8058 (p) REVERT: B 211 GLU cc_start: 0.8035 (mm-30) cc_final: 0.7634 (mm-30) REVERT: B 278 ILE cc_start: 0.7812 (mm) cc_final: 0.7479 (mt) REVERT: B 305 ARG cc_start: 0.6933 (tpp-160) cc_final: 0.6327 (ttm170) REVERT: C 133 ARG cc_start: 0.8255 (ttp-110) cc_final: 0.8012 (ttt-90) REVERT: D 132 ASN cc_start: 0.9072 (t0) cc_final: 0.8751 (m-40) outliers start: 29 outliers final: 21 residues processed: 228 average time/residue: 0.2725 time to fit residues: 91.1794 Evaluate side-chains 223 residues out of total 1641 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 202 time to evaluate : 1.715 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 74 ASP Chi-restraints excluded: chain A residue 179 LEU Chi-restraints excluded: chain A residue 197 LEU Chi-restraints excluded: chain A residue 200 LEU Chi-restraints excluded: chain A residue 429 VAL Chi-restraints excluded: chain A residue 446 ASN Chi-restraints excluded: chain A residue 559 VAL Chi-restraints excluded: chain A residue 663 ASN Chi-restraints excluded: chain A residue 747 THR Chi-restraints excluded: chain A residue 817 LYS Chi-restraints excluded: chain A residue 993 THR Chi-restraints excluded: chain A residue 1172 HIS Chi-restraints excluded: chain A residue 1186 THR Chi-restraints excluded: chain A residue 1229 VAL Chi-restraints excluded: chain A residue 1248 VAL Chi-restraints excluded: chain A residue 1362 THR Chi-restraints excluded: chain A residue 1367 LEU Chi-restraints excluded: chain B residue 118 LEU Chi-restraints excluded: chain B residue 198 GLU Chi-restraints excluded: chain C residue 121 VAL Chi-restraints excluded: chain D residue 114 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 184 random chunks: chunk 25 optimal weight: 3.9990 chunk 13 optimal weight: 2.9990 chunk 107 optimal weight: 2.9990 chunk 158 optimal weight: 2.9990 chunk 134 optimal weight: 5.9990 chunk 128 optimal weight: 4.9990 chunk 154 optimal weight: 0.9980 chunk 125 optimal weight: 10.0000 chunk 141 optimal weight: 3.9990 chunk 155 optimal weight: 0.9980 chunk 82 optimal weight: 0.9990 overall best weight: 1.7986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 446 ASN ** A 795 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 998 ASN ** B 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 194 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3680 r_free = 0.3680 target = 0.139929 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3194 r_free = 0.3194 target = 0.104113 restraints weight = 31687.464| |-----------------------------------------------------------------------------| r_work (start): 0.3184 rms_B_bonded: 3.46 r_work: 0.2886 rms_B_bonded: 3.80 restraints_weight: 0.5000 r_work (final): 0.2886 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2887 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2887 r_free = 0.2887 target_work(ls_wunit_k1) = 0.084 | | occupancies: max = 1.00 min = 0.36 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2887 r_free = 0.2887 target_work(ls_wunit_k1) = 0.084 | | occupancies: max = 1.00 min = 0.36 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2887 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8695 moved from start: 0.1558 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.071 15213 Z= 0.207 Angle : 0.616 10.464 20720 Z= 0.316 Chirality : 0.042 0.160 2383 Planarity : 0.004 0.056 2616 Dihedral : 9.031 179.855 2164 Min Nonbonded Distance : 2.503 Molprobity Statistics. All-atom Clashscore : 5.15 Ramachandran Plot: Outliers : 0.49 % Allowed : 6.09 % Favored : 93.42 % Rotamer: Outliers : 2.15 % Allowed : 12.37 % Favored : 85.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % 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: 0.83 (0.20), residues: 1843 helix: 1.92 (0.17), residues: 978 sheet: 1.17 (0.63), residues: 78 loop : -1.37 (0.22), residues: 787 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP A 191 HIS 0.006 0.001 HIS A 352 PHE 0.023 0.002 PHE A 548 TYR 0.020 0.002 TYR D 122 ARG 0.004 0.000 ARG A 445 Details of bonding type rmsd hydrogen bonds : bond 0.04868 ( 745) hydrogen bonds : angle 3.70043 ( 2134) metal coordination : bond 0.00774 ( 4) metal coordination : angle 1.91791 ( 1) covalent geometry : bond 0.00505 (15209) covalent geometry : angle 0.61619 (20719) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3686 Ramachandran restraints generated. 1843 Oldfield, 0 Emsley, 1843 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3686 Ramachandran restraints generated. 1843 Oldfield, 0 Emsley, 1843 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 239 residues out of total 1641 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 35 poor density : 204 time to evaluate : 1.535 Fit side-chains REVERT: A 767 ASP cc_start: 0.7954 (t0) cc_final: 0.7514 (t0) REVERT: A 918 GLU cc_start: 0.8980 (tm-30) cc_final: 0.8466 (tm-30) REVERT: A 1221 GLU cc_start: 0.7772 (mp0) cc_final: 0.7535 (mp0) REVERT: A 1295 SER cc_start: 0.8394 (p) cc_final: 0.8170 (p) REVERT: B 211 GLU cc_start: 0.8122 (mm-30) cc_final: 0.7602 (mm-30) REVERT: B 278 ILE cc_start: 0.7851 (mm) cc_final: 0.7524 (mt) REVERT: B 305 ARG cc_start: 0.6892 (tpp-160) cc_final: 0.6252 (ttm170) REVERT: C 133 ARG cc_start: 0.8251 (ttp-110) cc_final: 0.7954 (ttt-90) outliers start: 35 outliers final: 27 residues processed: 226 average time/residue: 0.2917 time to fit residues: 96.1557 Evaluate side-chains 226 residues out of total 1641 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 199 time to evaluate : 1.656 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 74 ASP Chi-restraints excluded: chain A residue 179 LEU Chi-restraints excluded: chain A residue 200 LEU Chi-restraints excluded: chain A residue 229 VAL Chi-restraints excluded: chain A residue 258 GLU Chi-restraints excluded: chain A residue 263 VAL Chi-restraints excluded: chain A residue 429 VAL Chi-restraints excluded: chain A residue 472 THR Chi-restraints excluded: chain A residue 559 VAL Chi-restraints excluded: chain A residue 658 VAL Chi-restraints excluded: chain A residue 747 THR Chi-restraints excluded: chain A residue 792 THR Chi-restraints excluded: chain A residue 817 LYS Chi-restraints excluded: chain A residue 993 THR Chi-restraints excluded: chain A residue 1010 ASP Chi-restraints excluded: chain A residue 1108 ASP Chi-restraints excluded: chain A residue 1165 VAL Chi-restraints excluded: chain A residue 1172 HIS Chi-restraints excluded: chain A residue 1186 THR Chi-restraints excluded: chain A residue 1229 VAL Chi-restraints excluded: chain A residue 1248 VAL Chi-restraints excluded: chain A residue 1362 THR Chi-restraints excluded: chain A residue 1367 LEU Chi-restraints excluded: chain B residue 118 LEU Chi-restraints excluded: chain B residue 198 GLU Chi-restraints excluded: chain C residue 121 VAL Chi-restraints excluded: chain D residue 114 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 184 random chunks: chunk 153 optimal weight: 0.9990 chunk 179 optimal weight: 10.0000 chunk 137 optimal weight: 3.9990 chunk 84 optimal weight: 1.9990 chunk 178 optimal weight: 9.9990 chunk 42 optimal weight: 0.6980 chunk 156 optimal weight: 0.1980 chunk 176 optimal weight: 1.9990 chunk 88 optimal weight: 1.9990 chunk 25 optimal weight: 2.9990 chunk 16 optimal weight: 0.0060 overall best weight: 0.7800 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 446 ASN A 663 ASN ** A 795 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1269 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3705 r_free = 0.3705 target = 0.142021 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3200 r_free = 0.3200 target = 0.104175 restraints weight = 53497.379| |-----------------------------------------------------------------------------| r_work (start): 0.3187 rms_B_bonded: 4.48 r_work: 0.2843 rms_B_bonded: 4.99 restraints_weight: 0.5000 r_work (final): 0.2843 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2845 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2845 r_free = 0.2845 target_work(ls_wunit_k1) = 0.081 | | occupancies: max = 1.00 min = 0.36 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2845 r_free = 0.2845 target_work(ls_wunit_k1) = 0.081 | | occupancies: max = 1.00 min = 0.37 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2845 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8727 moved from start: 0.1560 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 15213 Z= 0.123 Angle : 0.573 10.630 20720 Z= 0.292 Chirality : 0.040 0.161 2383 Planarity : 0.004 0.055 2616 Dihedral : 8.964 179.125 2164 Min Nonbonded Distance : 2.532 Molprobity Statistics. All-atom Clashscore : 4.44 Ramachandran Plot: Outliers : 0.49 % Allowed : 5.54 % Favored : 93.97 % Rotamer: Outliers : 1.85 % Allowed : 13.05 % Favored : 85.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % 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: 0.94 (0.20), residues: 1843 helix: 2.02 (0.17), residues: 979 sheet: 1.16 (0.64), residues: 78 loop : -1.32 (0.22), residues: 786 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A1085 HIS 0.005 0.001 HIS A 352 PHE 0.014 0.001 PHE A 548 TYR 0.019 0.001 TYR D 122 ARG 0.003 0.000 ARG A1037 Details of bonding type rmsd hydrogen bonds : bond 0.03873 ( 745) hydrogen bonds : angle 3.57871 ( 2134) metal coordination : bond 0.00357 ( 4) metal coordination : angle 2.39917 ( 1) covalent geometry : bond 0.00279 (15209) covalent geometry : angle 0.57319 (20719) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3686 Ramachandran restraints generated. 1843 Oldfield, 0 Emsley, 1843 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3686 Ramachandran restraints generated. 1843 Oldfield, 0 Emsley, 1843 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 236 residues out of total 1641 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 206 time to evaluate : 1.526 Fit side-chains REVERT: A 333 GLU cc_start: 0.8511 (tm-30) cc_final: 0.8304 (tt0) REVERT: A 767 ASP cc_start: 0.8164 (t0) cc_final: 0.7704 (t0) REVERT: A 918 GLU cc_start: 0.9000 (tm-30) cc_final: 0.8545 (tm-30) REVERT: A 1221 GLU cc_start: 0.7956 (mp0) cc_final: 0.7397 (mp0) REVERT: A 1295 SER cc_start: 0.8401 (p) cc_final: 0.8171 (p) REVERT: B 188 ARG cc_start: 0.8248 (mmm-85) cc_final: 0.7868 (mmm160) REVERT: B 211 GLU cc_start: 0.8229 (mm-30) cc_final: 0.7660 (mm-30) REVERT: B 278 ILE cc_start: 0.7884 (mm) cc_final: 0.7539 (mt) REVERT: B 305 ARG cc_start: 0.6803 (tpp-160) cc_final: 0.6204 (ttm170) REVERT: C 133 ARG cc_start: 0.8346 (ttp-110) cc_final: 0.8007 (ttt180) outliers start: 30 outliers final: 22 residues processed: 227 average time/residue: 0.2769 time to fit residues: 91.9514 Evaluate side-chains 223 residues out of total 1641 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 201 time to evaluate : 1.538 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 179 LEU Chi-restraints excluded: chain A residue 197 LEU Chi-restraints excluded: chain A residue 229 VAL Chi-restraints excluded: chain A residue 263 VAL Chi-restraints excluded: chain A residue 429 VAL Chi-restraints excluded: chain A residue 663 ASN Chi-restraints excluded: chain A residue 742 ASP Chi-restraints excluded: chain A residue 747 THR Chi-restraints excluded: chain A residue 792 THR Chi-restraints excluded: chain A residue 817 LYS Chi-restraints excluded: chain A residue 1010 ASP Chi-restraints excluded: chain A residue 1108 ASP Chi-restraints excluded: chain A residue 1165 VAL Chi-restraints excluded: chain A residue 1172 HIS Chi-restraints excluded: chain A residue 1186 THR Chi-restraints excluded: chain A residue 1248 VAL Chi-restraints excluded: chain A residue 1367 LEU Chi-restraints excluded: chain B residue 118 LEU Chi-restraints excluded: chain B residue 198 GLU Chi-restraints excluded: chain B residue 314 VAL Chi-restraints excluded: chain C residue 121 VAL Chi-restraints excluded: chain D residue 114 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 184 random chunks: chunk 171 optimal weight: 9.9990 chunk 80 optimal weight: 0.7980 chunk 165 optimal weight: 4.9990 chunk 18 optimal weight: 0.8980 chunk 126 optimal weight: 4.9990 chunk 70 optimal weight: 1.9990 chunk 74 optimal weight: 0.2980 chunk 153 optimal weight: 0.7980 chunk 16 optimal weight: 1.9990 chunk 167 optimal weight: 0.5980 chunk 158 optimal weight: 3.9990 overall best weight: 0.6780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 446 ASN ** A 795 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3711 r_free = 0.3711 target = 0.142371 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3243 r_free = 0.3243 target = 0.107046 restraints weight = 37982.173| |-----------------------------------------------------------------------------| r_work (start): 0.3229 rms_B_bonded: 4.36 r_work: 0.2881 rms_B_bonded: 4.51 restraints_weight: 0.5000 r_work (final): 0.2881 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2881 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2881 r_free = 0.2881 target_work(ls_wunit_k1) = 0.083 | | occupancies: max = 1.00 min = 0.37 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2881 r_free = 0.2881 target_work(ls_wunit_k1) = 0.083 | | occupancies: max = 1.00 min = 0.35 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2881 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8690 moved from start: 0.1599 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 15213 Z= 0.121 Angle : 0.568 10.706 20720 Z= 0.289 Chirality : 0.040 0.165 2383 Planarity : 0.004 0.055 2616 Dihedral : 8.925 178.639 2164 Min Nonbonded Distance : 2.525 Molprobity Statistics. All-atom Clashscore : 4.84 Ramachandran Plot: Outliers : 0.49 % Allowed : 5.33 % Favored : 94.18 % Rotamer: Outliers : 1.66 % Allowed : 13.42 % Favored : 84.92 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % 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: 0.98 (0.21), residues: 1843 helix: 2.00 (0.17), residues: 987 sheet: 1.27 (0.63), residues: 76 loop : -1.28 (0.23), residues: 780 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A1085 HIS 0.005 0.001 HIS A 352 PHE 0.014 0.001 PHE A 548 TYR 0.018 0.001 TYR D 122 ARG 0.003 0.000 ARG A1037 Details of bonding type rmsd hydrogen bonds : bond 0.03764 ( 745) hydrogen bonds : angle 3.56471 ( 2134) metal coordination : bond 0.00379 ( 4) metal coordination : angle 2.13651 ( 1) covalent geometry : bond 0.00275 (15209) covalent geometry : angle 0.56816 (20719) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3686 Ramachandran restraints generated. 1843 Oldfield, 0 Emsley, 1843 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3686 Ramachandran restraints generated. 1843 Oldfield, 0 Emsley, 1843 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 232 residues out of total 1641 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 205 time to evaluate : 1.551 Fit side-chains REVERT: A 767 ASP cc_start: 0.8050 (t0) cc_final: 0.7539 (t0) REVERT: A 788 LYS cc_start: 0.8819 (mtmt) cc_final: 0.8560 (mttm) REVERT: A 918 GLU cc_start: 0.8957 (tm-30) cc_final: 0.8530 (tm-30) REVERT: A 1295 SER cc_start: 0.8404 (p) cc_final: 0.8170 (p) REVERT: B 188 ARG cc_start: 0.8192 (mmm-85) cc_final: 0.7867 (mmm160) REVERT: B 211 GLU cc_start: 0.8176 (mm-30) cc_final: 0.7599 (mm-30) REVERT: B 278 ILE cc_start: 0.7887 (mm) cc_final: 0.7540 (mt) REVERT: B 305 ARG cc_start: 0.6883 (tpp-160) cc_final: 0.6254 (ttm170) REVERT: C 133 ARG cc_start: 0.8315 (ttp-110) cc_final: 0.7966 (ttt180) outliers start: 27 outliers final: 23 residues processed: 224 average time/residue: 0.2834 time to fit residues: 92.0075 Evaluate side-chains 226 residues out of total 1641 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 203 time to evaluate : 1.505 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 179 LEU Chi-restraints excluded: chain A residue 197 LEU Chi-restraints excluded: chain A residue 229 VAL Chi-restraints excluded: chain A residue 263 VAL Chi-restraints excluded: chain A residue 429 VAL Chi-restraints excluded: chain A residue 446 ASN Chi-restraints excluded: chain A residue 559 VAL Chi-restraints excluded: chain A residue 742 ASP Chi-restraints excluded: chain A residue 747 THR Chi-restraints excluded: chain A residue 792 THR Chi-restraints excluded: chain A residue 817 LYS Chi-restraints excluded: chain A residue 1010 ASP Chi-restraints excluded: chain A residue 1108 ASP Chi-restraints excluded: chain A residue 1165 VAL Chi-restraints excluded: chain A residue 1172 HIS Chi-restraints excluded: chain A residue 1186 THR Chi-restraints excluded: chain A residue 1248 VAL Chi-restraints excluded: chain A residue 1367 LEU Chi-restraints excluded: chain B residue 118 LEU Chi-restraints excluded: chain B residue 198 GLU Chi-restraints excluded: chain B residue 314 VAL Chi-restraints excluded: chain C residue 121 VAL Chi-restraints excluded: chain D residue 114 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 184 random chunks: chunk 25 optimal weight: 3.9990 chunk 42 optimal weight: 4.9990 chunk 17 optimal weight: 0.9990 chunk 68 optimal weight: 0.2980 chunk 36 optimal weight: 0.9980 chunk 29 optimal weight: 0.9990 chunk 50 optimal weight: 0.0770 chunk 54 optimal weight: 1.9990 chunk 151 optimal weight: 3.9990 chunk 180 optimal weight: 6.9990 chunk 39 optimal weight: 0.9980 overall best weight: 0.6740 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 446 ASN ** A 795 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3714 r_free = 0.3714 target = 0.142640 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3241 r_free = 0.3241 target = 0.106698 restraints weight = 25960.444| |-----------------------------------------------------------------------------| r_work (start): 0.3224 rms_B_bonded: 2.54 r_work: 0.2980 rms_B_bonded: 3.29 restraints_weight: 0.5000 r_work (final): 0.2980 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2982 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2982 r_free = 0.2982 target_work(ls_wunit_k1) = 0.090 | | occupancies: max = 1.00 min = 0.35 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2982 r_free = 0.2982 target_work(ls_wunit_k1) = 0.090 | | occupancies: max = 1.00 min = 0.33 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2982 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8609 moved from start: 0.1613 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 15213 Z= 0.120 Angle : 0.574 10.814 20720 Z= 0.292 Chirality : 0.040 0.166 2383 Planarity : 0.004 0.054 2616 Dihedral : 8.896 178.453 2164 Min Nonbonded Distance : 2.539 Molprobity Statistics. All-atom Clashscore : 4.88 Ramachandran Plot: Outliers : 0.49 % Allowed : 5.33 % Favored : 94.18 % Rotamer: Outliers : 1.78 % Allowed : 13.60 % Favored : 84.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % 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 (0.21), residues: 1843 helix: 1.99 (0.17), residues: 987 sheet: 1.28 (0.64), residues: 76 loop : -1.27 (0.23), residues: 780 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A1085 HIS 0.005 0.001 HIS A 352 PHE 0.013 0.001 PHE A 548 TYR 0.017 0.001 TYR D 122 ARG 0.003 0.000 ARG A1037 Details of bonding type rmsd hydrogen bonds : bond 0.03681 ( 745) hydrogen bonds : angle 3.56248 ( 2134) metal coordination : bond 0.00403 ( 4) metal coordination : angle 2.08677 ( 1) covalent geometry : bond 0.00273 (15209) covalent geometry : angle 0.57389 (20719) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3686 Ramachandran restraints generated. 1843 Oldfield, 0 Emsley, 1843 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3686 Ramachandran restraints generated. 1843 Oldfield, 0 Emsley, 1843 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 234 residues out of total 1641 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 205 time to evaluate : 1.796 Fit side-chains REVERT: A 427 TYR cc_start: 0.8453 (OUTLIER) cc_final: 0.8179 (p90) REVERT: A 767 ASP cc_start: 0.7817 (t0) cc_final: 0.7286 (t0) REVERT: A 918 GLU cc_start: 0.8857 (tm-30) cc_final: 0.8428 (tm-30) REVERT: A 1221 GLU cc_start: 0.7616 (mp0) cc_final: 0.7338 (mp0) REVERT: A 1295 SER cc_start: 0.8408 (p) cc_final: 0.8176 (p) REVERT: B 188 ARG cc_start: 0.8060 (mmm-85) cc_final: 0.7843 (mmm160) REVERT: B 211 GLU cc_start: 0.8051 (mm-30) cc_final: 0.7478 (mm-30) REVERT: B 305 ARG cc_start: 0.6920 (tpp-160) cc_final: 0.6276 (ttm170) REVERT: C 131 LEU cc_start: 0.8833 (OUTLIER) cc_final: 0.8445 (tt) REVERT: C 133 ARG cc_start: 0.8208 (ttp-110) cc_final: 0.7869 (ttt180) outliers start: 29 outliers final: 25 residues processed: 223 average time/residue: 0.2791 time to fit residues: 91.1445 Evaluate side-chains 232 residues out of total 1641 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 205 time to evaluate : 1.614 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 74 ASP Chi-restraints excluded: chain A residue 179 LEU Chi-restraints excluded: chain A residue 197 LEU Chi-restraints excluded: chain A residue 229 VAL Chi-restraints excluded: chain A residue 258 GLU Chi-restraints excluded: chain A residue 263 VAL Chi-restraints excluded: chain A residue 427 TYR Chi-restraints excluded: chain A residue 429 VAL Chi-restraints excluded: chain A residue 446 ASN Chi-restraints excluded: chain A residue 559 VAL Chi-restraints excluded: chain A residue 742 ASP Chi-restraints excluded: chain A residue 747 THR Chi-restraints excluded: chain A residue 792 THR Chi-restraints excluded: chain A residue 817 LYS Chi-restraints excluded: chain A residue 1010 ASP Chi-restraints excluded: chain A residue 1108 ASP Chi-restraints excluded: chain A residue 1165 VAL Chi-restraints excluded: chain A residue 1172 HIS Chi-restraints excluded: chain A residue 1186 THR Chi-restraints excluded: chain A residue 1248 VAL Chi-restraints excluded: chain A residue 1367 LEU Chi-restraints excluded: chain B residue 118 LEU Chi-restraints excluded: chain B residue 198 GLU Chi-restraints excluded: chain B residue 314 VAL Chi-restraints excluded: chain C residue 121 VAL Chi-restraints excluded: chain C residue 131 LEU Chi-restraints excluded: chain D residue 114 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 184 random chunks: chunk 113 optimal weight: 5.9990 chunk 155 optimal weight: 0.9990 chunk 132 optimal weight: 0.8980 chunk 130 optimal weight: 3.9990 chunk 147 optimal weight: 1.9990 chunk 182 optimal weight: 0.9980 chunk 11 optimal weight: 3.9990 chunk 108 optimal weight: 6.9990 chunk 13 optimal weight: 4.9990 chunk 5 optimal weight: 0.7980 chunk 2 optimal weight: 0.6980 overall best weight: 0.8782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 446 ASN ** A 795 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 166 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3709 r_free = 0.3709 target = 0.142203 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3224 r_free = 0.3224 target = 0.106219 restraints weight = 32117.491| |-----------------------------------------------------------------------------| r_work (start): 0.3217 rms_B_bonded: 3.20 r_work: 0.2935 rms_B_bonded: 3.68 restraints_weight: 0.5000 r_work (final): 0.2935 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2938 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2938 r_free = 0.2938 target_work(ls_wunit_k1) = 0.087 | | occupancies: max = 1.00 min = 0.33 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2938 r_free = 0.2938 target_work(ls_wunit_k1) = 0.087 | | occupancies: max = 1.00 min = 0.34 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2938 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8645 moved from start: 0.1650 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 15213 Z= 0.132 Angle : 0.584 10.817 20720 Z= 0.298 Chirality : 0.040 0.168 2383 Planarity : 0.004 0.054 2616 Dihedral : 8.901 178.602 2164 Min Nonbonded Distance : 2.452 Molprobity Statistics. All-atom Clashscore : 4.78 Ramachandran Plot: Outliers : 0.49 % Allowed : 5.38 % Favored : 94.13 % Rotamer: Outliers : 1.78 % Allowed : 13.60 % Favored : 84.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % 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: 0.94 (0.20), residues: 1843 helix: 1.97 (0.17), residues: 987 sheet: 1.27 (0.64), residues: 76 loop : -1.29 (0.22), residues: 780 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 191 HIS 0.005 0.001 HIS A 352 PHE 0.015 0.001 PHE A 548 TYR 0.020 0.001 TYR D 122 ARG 0.003 0.000 ARG A1037 Details of bonding type rmsd hydrogen bonds : bond 0.03845 ( 745) hydrogen bonds : angle 3.57078 ( 2134) metal coordination : bond 0.00340 ( 4) metal coordination : angle 2.01899 ( 1) covalent geometry : bond 0.00309 (15209) covalent geometry : angle 0.58368 (20719) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3686 Ramachandran restraints generated. 1843 Oldfield, 0 Emsley, 1843 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3686 Ramachandran restraints generated. 1843 Oldfield, 0 Emsley, 1843 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 237 residues out of total 1641 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 208 time to evaluate : 1.545 Fit side-chains REVERT: A 427 TYR cc_start: 0.8505 (OUTLIER) cc_final: 0.8219 (p90) REVERT: A 767 ASP cc_start: 0.7911 (t0) cc_final: 0.7373 (t0) REVERT: A 788 LYS cc_start: 0.8808 (mtmt) cc_final: 0.8539 (mttm) REVERT: A 918 GLU cc_start: 0.8875 (tm-30) cc_final: 0.8452 (tm-30) REVERT: A 1221 GLU cc_start: 0.7735 (mp0) cc_final: 0.7462 (mp0) REVERT: A 1295 SER cc_start: 0.8424 (p) cc_final: 0.8190 (p) REVERT: B 188 ARG cc_start: 0.8104 (mmm-85) cc_final: 0.7847 (mmm160) REVERT: B 211 GLU cc_start: 0.8092 (mm-30) cc_final: 0.7483 (mm-30) REVERT: B 305 ARG cc_start: 0.6903 (tpp-160) cc_final: 0.6267 (ttm170) REVERT: C 131 LEU cc_start: 0.8905 (OUTLIER) cc_final: 0.8451 (tt) REVERT: C 133 ARG cc_start: 0.8247 (ttp-110) cc_final: 0.7905 (ttt180) outliers start: 29 outliers final: 25 residues processed: 227 average time/residue: 0.2814 time to fit residues: 93.3831 Evaluate side-chains 234 residues out of total 1641 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 207 time to evaluate : 1.522 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 74 ASP Chi-restraints excluded: chain A residue 179 LEU Chi-restraints excluded: chain A residue 197 LEU Chi-restraints excluded: chain A residue 229 VAL Chi-restraints excluded: chain A residue 258 GLU Chi-restraints excluded: chain A residue 263 VAL Chi-restraints excluded: chain A residue 427 TYR Chi-restraints excluded: chain A residue 429 VAL Chi-restraints excluded: chain A residue 559 VAL Chi-restraints excluded: chain A residue 742 ASP Chi-restraints excluded: chain A residue 747 THR Chi-restraints excluded: chain A residue 751 VAL Chi-restraints excluded: chain A residue 792 THR Chi-restraints excluded: chain A residue 817 LYS Chi-restraints excluded: chain A residue 1010 ASP Chi-restraints excluded: chain A residue 1108 ASP Chi-restraints excluded: chain A residue 1165 VAL Chi-restraints excluded: chain A residue 1172 HIS Chi-restraints excluded: chain A residue 1186 THR Chi-restraints excluded: chain A residue 1248 VAL Chi-restraints excluded: chain A residue 1367 LEU Chi-restraints excluded: chain B residue 118 LEU Chi-restraints excluded: chain B residue 198 GLU Chi-restraints excluded: chain B residue 314 VAL Chi-restraints excluded: chain C residue 121 VAL Chi-restraints excluded: chain C residue 131 LEU Chi-restraints excluded: chain D residue 114 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 184 random chunks: chunk 115 optimal weight: 10.0000 chunk 22 optimal weight: 0.7980 chunk 124 optimal weight: 6.9990 chunk 41 optimal weight: 1.9990 chunk 127 optimal weight: 0.8980 chunk 44 optimal weight: 0.4980 chunk 162 optimal weight: 7.9990 chunk 98 optimal weight: 0.0000 chunk 171 optimal weight: 0.9980 chunk 3 optimal weight: 4.9990 chunk 6 optimal weight: 0.9990 overall best weight: 0.6384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 446 ASN ** A 795 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3719 r_free = 0.3719 target = 0.142988 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3264 r_free = 0.3264 target = 0.108262 restraints weight = 37687.323| |-----------------------------------------------------------------------------| r_work (start): 0.3249 rms_B_bonded: 4.42 r_work: 0.2873 rms_B_bonded: 4.80 restraints_weight: 0.5000 r_work (final): 0.2873 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2873 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2873 r_free = 0.2873 target_work(ls_wunit_k1) = 0.083 | | occupancies: max = 1.00 min = 0.34 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2873 r_free = 0.2873 target_work(ls_wunit_k1) = 0.083 | | occupancies: max = 1.00 min = 0.34 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2873 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8698 moved from start: 0.1666 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 15213 Z= 0.118 Angle : 0.576 10.921 20720 Z= 0.292 Chirality : 0.040 0.167 2383 Planarity : 0.004 0.054 2616 Dihedral : 8.854 178.202 2164 Min Nonbonded Distance : 2.507 Molprobity Statistics. All-atom Clashscore : 4.81 Ramachandran Plot: Outliers : 0.49 % Allowed : 5.38 % Favored : 94.13 % Rotamer: Outliers : 1.66 % Allowed : 14.03 % Favored : 84.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % 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: 1.01 (0.21), residues: 1843 helix: 2.03 (0.17), residues: 986 sheet: 1.28 (0.64), residues: 76 loop : -1.26 (0.23), residues: 781 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A1085 HIS 0.005 0.001 HIS A 352 PHE 0.013 0.001 PHE A 548 TYR 0.021 0.001 TYR D 122 ARG 0.003 0.000 ARG A1037 Details of bonding type rmsd hydrogen bonds : bond 0.03572 ( 745) hydrogen bonds : angle 3.53555 ( 2134) metal coordination : bond 0.00460 ( 4) metal coordination : angle 2.19764 ( 1) covalent geometry : bond 0.00268 (15209) covalent geometry : angle 0.57567 (20719) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 8004.33 seconds wall clock time: 139 minutes 16.40 seconds (8356.40 seconds total)