Starting phenix.real_space_refine on Mon Jan 20 11:03:00 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9b3i_44141/01_2025/9b3i_44141.cif Found real_map, /net/cci-nas-00/data/ceres_data/9b3i_44141/01_2025/9b3i_44141.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.88 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/9b3i_44141/01_2025/9b3i_44141.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9b3i_44141/01_2025/9b3i_44141.map" model { file = "/net/cci-nas-00/data/ceres_data/9b3i_44141/01_2025/9b3i_44141.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9b3i_44141/01_2025/9b3i_44141.cif" } resolution = 2.88 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 ------------------------------------------------------------------------------- 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= 0.005 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Anisotropic ADP refinement not supported. Converting 163 atoms to isotropic. 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 P 3 5.49 5 Mg 1 5.21 5 S 42 5.16 5 C 9553 2.51 5 N 2447 2.21 5 O 2905 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 5 residue(s): 0.04s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/chem_data/mon_lib" Total number of atoms: 14951 Number of models: 1 Model: "" Number of chains: 7 Chain: "A" Number of atoms: 7531 Number of conformers: 1 Conformer: "" Number of residues, atoms: 944, 7531 Classifications: {'peptide': 944} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 26, 'TRANS': 917} Chain breaks: 2 Chain: "B" Number of atoms: 646 Number of conformers: 1 Conformer: "" Number of residues, atoms: 83, 646 Classifications: {'peptide': 83} Link IDs: {'PTRANS': 3, 'TRANS': 79} Chain: "C" Number of atoms: 693 Number of conformers: 1 Conformer: "" Number of residues, atoms: 89, 693 Classifications: {'peptide': 89} Link IDs: {'PTRANS': 2, 'TRANS': 86} Chain: "D" Number of atoms: 1384 Number of conformers: 1 Conformer: "" Number of residues, atoms: 170, 1384 Classifications: {'peptide': 170} Link IDs: {'PTRANS': 6, 'TRANS': 163} Chain: "E" Number of atoms: 2325 Number of conformers: 1 Conformer: "" Number of residues, atoms: 283, 2325 Classifications: {'peptide': 283} Link IDs: {'PTRANS': 12, 'TRANS': 270} Chain: "F" Number of atoms: 2339 Number of conformers: 1 Conformer: "" Number of residues, atoms: 285, 2339 Classifications: {'peptide': 285} Link IDs: {'PTRANS': 12, 'TRANS': 272} Chain: "D" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 33 Unusual residues: {' MG': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Time building chain proxies: 10.28, per 1000 atoms: 0.69 Number of scatterers: 14951 At special positions: 0 Unit cell: (115.866, 157.194, 132.84, 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) S 42 16.00 P 3 15.00 Mg 1 11.99 O 2905 8.00 N 2447 7.00 C 9553 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: 3.53 Conformation dependent library (CDL) restraints added in 2.1 seconds 3676 Ramachandran restraints generated. 1838 Oldfield, 0 Emsley, 1838 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 3568 Finding SS restraints... Secondary structure from input PDB file: 98 helices and 9 sheets defined 71.4% alpha, 7.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.59 Creating SS restraints... Processing helix chain 'A' and resid 2 through 10 removed outlier: 3.546A pdb=" N LEU A 6 " --> pdb=" O ASP A 2 " (cutoff:3.500A) Processing helix chain 'A' and resid 14 through 32 Processing helix chain 'A' and resid 32 through 46 Processing helix chain 'A' and resid 50 through 69 removed outlier: 3.848A pdb=" N THR A 66 " --> pdb=" O ARG A 62 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N MET A 67 " --> pdb=" O LYS A 63 " (cutoff:3.500A) Processing helix chain 'A' and resid 83 through 99 Processing helix chain 'A' and resid 104 through 123 removed outlier: 4.079A pdb=" N VAL A 121 " --> pdb=" O GLN A 117 " (cutoff:3.500A) Processing helix chain 'A' and resid 128 through 142 removed outlier: 3.667A pdb=" N THR A 132 " --> pdb=" O PRO A 128 " (cutoff:3.500A) Processing helix chain 'A' and resid 143 through 157 Processing helix chain 'A' and resid 159 through 165 Processing helix chain 'A' and resid 167 through 182 removed outlier: 3.509A pdb=" N ALA A 171 " --> pdb=" O GLY A 167 " (cutoff:3.500A) Processing helix chain 'A' and resid 186 through 206 removed outlier: 4.392A pdb=" N SER A 206 " --> pdb=" O LEU A 202 " (cutoff:3.500A) Processing helix chain 'A' and resid 212 through 234 removed outlier: 3.898A pdb=" N PHE A 218 " --> pdb=" O SER A 214 " (cutoff:3.500A) Processing helix chain 'A' and resid 242 through 264 removed outlier: 3.720A pdb=" N PHE A 264 " --> pdb=" O ILE A 260 " (cutoff:3.500A) Processing helix chain 'A' and resid 265 through 269 removed outlier: 3.558A pdb=" N PHE A 269 " --> pdb=" O ARG A 266 " (cutoff:3.500A) Processing helix chain 'A' and resid 270 through 295 Processing helix chain 'A' and resid 296 through 298 No H-bonds generated for 'chain 'A' and resid 296 through 298' Processing helix chain 'A' and resid 301 through 321 removed outlier: 4.672A pdb=" N GLU A 305 " --> pdb=" O GLU A 301 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N TYR A 313 " --> pdb=" O ASP A 309 " (cutoff:3.500A) Processing helix chain 'A' and resid 327 through 342 Processing helix chain 'A' and resid 345 through 355 Processing helix chain 'A' and resid 355 through 364 removed outlier: 3.977A pdb=" N PHE A 359 " --> pdb=" O ASP A 355 " (cutoff:3.500A) Processing helix chain 'A' and resid 371 through 383 Processing helix chain 'A' and resid 384 through 402 removed outlier: 3.651A pdb=" N LEU A 390 " --> pdb=" O PRO A 386 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LYS A 393 " --> pdb=" O SER A 389 " (cutoff:3.500A) Processing helix chain 'A' and resid 407 through 421 removed outlier: 4.669A pdb=" N SER A 411 " --> pdb=" O SER A 407 " (cutoff:3.500A) Processing helix chain 'A' and resid 430 through 448 Processing helix chain 'A' and resid 452 through 470 Proline residue: A 464 - end of helix Processing helix chain 'A' and resid 476 through 495 Processing helix chain 'A' and resid 497 through 515 Processing helix chain 'A' and resid 516 through 522 Processing helix chain 'A' and resid 522 through 542 removed outlier: 3.938A pdb=" N SER A 542 " --> pdb=" O ASN A 538 " (cutoff:3.500A) Processing helix chain 'A' and resid 543 through 544 No H-bonds generated for 'chain 'A' and resid 543 through 544' Processing helix chain 'A' and resid 545 through 546 No H-bonds generated for 'chain 'A' and resid 545 through 546' Processing helix chain 'A' and resid 547 through 561 Processing helix chain 'A' and resid 565 through 569 Processing helix chain 'A' and resid 570 through 588 removed outlier: 3.543A pdb=" N LEU A 574 " --> pdb=" O ARG A 570 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ASP A 588 " --> pdb=" O ILE A 584 " (cutoff:3.500A) Processing helix chain 'A' and resid 591 through 606 Processing helix chain 'A' and resid 607 through 609 No H-bonds generated for 'chain 'A' and resid 607 through 609' Processing helix chain 'A' and resid 613 through 634 removed outlier: 3.559A pdb=" N TYR A 617 " --> pdb=" O ASN A 613 " (cutoff:3.500A) Proline residue: A 623 - end of helix Processing helix chain 'A' and resid 640 through 657 removed outlier: 4.527A pdb=" N LYS A 657 " --> pdb=" O PHE A 653 " (cutoff:3.500A) Processing helix chain 'A' and resid 664 through 680 removed outlier: 3.877A pdb=" N ASN A 668 " --> pdb=" O PRO A 664 " (cutoff:3.500A) removed outlier: 5.058A pdb=" N GLU A 673 " --> pdb=" O GLN A 669 " (cutoff:3.500A) Proline residue: A 674 - end of helix Processing helix chain 'A' and resid 684 through 702 Processing helix chain 'A' and resid 703 through 708 Processing helix chain 'A' and resid 710 through 723 Processing helix chain 'A' and resid 727 through 732 Processing helix chain 'A' and resid 733 through 745 removed outlier: 4.340A pdb=" N LEU A 737 " --> pdb=" O ASN A 733 " (cutoff:3.500A) Processing helix chain 'A' and resid 749 through 751 No H-bonds generated for 'chain 'A' and resid 749 through 751' Processing helix chain 'A' and resid 752 through 767 removed outlier: 3.708A pdb=" N ALA A 759 " --> pdb=" O ARG A 755 " (cutoff:3.500A) Processing helix chain 'A' and resid 769 through 787 removed outlier: 3.527A pdb=" N GLN A 774 " --> pdb=" O ILE A 770 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N ASN A 775 " --> pdb=" O SER A 771 " (cutoff:3.500A) Processing helix chain 'A' and resid 787 through 798 Processing helix chain 'A' and resid 805 through 817 removed outlier: 4.501A pdb=" N ARG A 811 " --> pdb=" O THR A 807 " (cutoff:3.500A) Processing helix chain 'A' and resid 822 through 840 Processing helix chain 'A' and resid 841 through 847 Processing helix chain 'A' and resid 863 through 868 Processing helix chain 'A' and resid 878 through 894 removed outlier: 3.557A pdb=" N LYS A 882 " --> pdb=" O PRO A 878 " (cutoff:3.500A) Processing helix chain 'A' and resid 935 through 941 removed outlier: 3.594A pdb=" N TYR A 939 " --> pdb=" O LYS A 935 " (cutoff:3.500A) Processing helix chain 'A' and resid 964 through 980 removed outlier: 3.664A pdb=" N ARG A 971 " --> pdb=" O GLN A 967 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N PHE A 972 " --> pdb=" O LEU A 968 " (cutoff:3.500A) Processing helix chain 'A' and resid 980 through 991 Processing helix chain 'A' and resid 992 through 1004 Processing helix chain 'B' and resid 18 through 22 Processing helix chain 'B' and resid 27 through 39 removed outlier: 3.514A pdb=" N GLY B 38 " --> pdb=" O LEU B 34 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ASN B 39 " --> pdb=" O LEU B 35 " (cutoff:3.500A) Processing helix chain 'B' and resid 46 through 74 removed outlier: 3.903A pdb=" N VAL B 50 " --> pdb=" O SER B 46 " (cutoff:3.500A) Processing helix chain 'B' and resid 80 through 90 Processing helix chain 'B' and resid 91 through 99 Processing helix chain 'C' and resid 40 through 52 Processing helix chain 'C' and resid 58 through 87 Processing helix chain 'C' and resid 93 through 105 removed outlier: 4.073A pdb=" N ILE C 97 " --> pdb=" O SER C 93 " (cutoff:3.500A) Processing helix chain 'C' and resid 106 through 126 removed outlier: 3.717A pdb=" N HIS C 112 " --> pdb=" O GLU C 108 " (cutoff:3.500A) Processing helix chain 'D' and resid 24 through 35 Processing helix chain 'D' and resid 78 through 82 Processing helix chain 'D' and resid 96 through 102 removed outlier: 3.776A pdb=" N TYR D 100 " --> pdb=" O SER D 96 " (cutoff:3.500A) Processing helix chain 'D' and resid 102 through 114 removed outlier: 3.625A pdb=" N VAL D 113 " --> pdb=" O ASP D 109 " (cutoff:3.500A) Processing helix chain 'D' and resid 139 through 145 removed outlier: 3.924A pdb=" N LYS D 143 " --> pdb=" O THR D 139 " (cutoff:3.500A) Processing helix chain 'D' and resid 160 through 172 Processing helix chain 'E' and resid 84 through 88 Processing helix chain 'E' and resid 89 through 140 removed outlier: 3.707A pdb=" N LYS E 93 " --> pdb=" O PRO E 89 " (cutoff:3.500A) Proline residue: E 130 - end of helix Processing helix chain 'E' and resid 146 through 161 Processing helix chain 'E' and resid 162 through 166 removed outlier: 3.563A pdb=" N LEU E 166 " --> pdb=" O THR E 163 " (cutoff:3.500A) Processing helix chain 'E' and resid 168 through 173 Processing helix chain 'E' and resid 175 through 180 Processing helix chain 'E' and resid 187 through 196 Processing helix chain 'E' and resid 198 through 203 removed outlier: 3.893A pdb=" N THR E 202 " --> pdb=" O ILE E 198 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ILE E 203 " --> pdb=" O VAL E 199 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 198 through 203' Processing helix chain 'E' and resid 204 through 212 removed outlier: 3.600A pdb=" N GLU E 212 " --> pdb=" O ALA E 208 " (cutoff:3.500A) Processing helix chain 'E' and resid 259 through 263 removed outlier: 4.073A pdb=" N ASP E 263 " --> pdb=" O TYR E 260 " (cutoff:3.500A) Processing helix chain 'E' and resid 311 through 316 Processing helix chain 'E' and resid 324 through 326 No H-bonds generated for 'chain 'E' and resid 324 through 326' Processing helix chain 'E' and resid 327 through 351 removed outlier: 4.392A pdb=" N ASP E 333 " --> pdb=" O GLU E 329 " (cutoff:3.500A) Processing helix chain 'E' and resid 356 through 362 Processing helix chain 'F' and resid 82 through 88 Processing helix chain 'F' and resid 89 through 140 Proline residue: F 130 - end of helix Processing helix chain 'F' and resid 146 through 159 Processing helix chain 'F' and resid 162 through 166 Processing helix chain 'F' and resid 168 through 173 Processing helix chain 'F' and resid 175 through 180 Processing helix chain 'F' and resid 187 through 195 Processing helix chain 'F' and resid 196 through 201 removed outlier: 4.096A pdb=" N ASP F 201 " --> pdb=" O PRO F 197 " (cutoff:3.500A) Processing helix chain 'F' and resid 204 through 212 removed outlier: 3.899A pdb=" N VAL F 210 " --> pdb=" O ARG F 206 " (cutoff:3.500A) Processing helix chain 'F' and resid 311 through 316 Processing helix chain 'F' and resid 322 through 352 removed outlier: 3.920A pdb=" N GLU F 328 " --> pdb=" O GLU F 324 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N LEU F 330 " --> pdb=" O GLN F 326 " (cutoff:3.500A) removed outlier: 4.691A pdb=" N GLU F 331 " --> pdb=" O ASP F 327 " (cutoff:3.500A) removed outlier: 4.708A pdb=" N GLU F 332 " --> pdb=" O GLU F 328 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N ASP F 333 " --> pdb=" O GLU F 329 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N LEU F 338 " --> pdb=" O LEU F 334 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N ALA F 339 " --> pdb=" O GLU F 335 " (cutoff:3.500A) Processing helix chain 'F' and resid 355 through 362 Processing sheet with id=AA1, first strand: chain 'A' and resid 799 through 800 Processing sheet with id=AA2, first strand: chain 'A' and resid 852 through 854 removed outlier: 3.548A pdb=" N ARG A 873 " --> pdb=" O ILE A 854 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 43 through 44 removed outlier: 6.815A pdb=" N ARG B 43 " --> pdb=" O ILE C 92 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA3 Processing sheet with id=AA4, first strand: chain 'B' and resid 78 through 79 Processing sheet with id=AA5, first strand: chain 'D' and resid 47 through 56 removed outlier: 3.648A pdb=" N GLY D 59 " --> pdb=" O THR D 56 " (cutoff:3.500A) removed outlier: 6.517A pdb=" N PHE D 13 " --> pdb=" O ASP D 64 " (cutoff:3.500A) removed outlier: 7.405A pdb=" N TRP D 66 " --> pdb=" O PHE D 13 " (cutoff:3.500A) removed outlier: 6.891A pdb=" N LEU D 15 " --> pdb=" O TRP D 66 " (cutoff:3.500A) removed outlier: 7.406A pdb=" N THR D 68 " --> pdb=" O LEU D 15 " (cutoff:3.500A) removed outlier: 7.212A pdb=" N LEU D 17 " --> pdb=" O THR D 68 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ALA D 88 " --> pdb=" O VAL D 120 " (cutoff:3.500A) removed outlier: 7.838A pdb=" N CYS D 122 " --> pdb=" O ALA D 88 " (cutoff:3.500A) removed outlier: 6.448A pdb=" N ILE D 90 " --> pdb=" O CYS D 122 " (cutoff:3.500A) removed outlier: 7.211A pdb=" N ASN D 124 " --> pdb=" O ILE D 90 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N PHE D 92 " --> pdb=" O ASN D 124 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N GLN D 147 " --> pdb=" O ILE D 119 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'E' and resid 214 through 222 removed outlier: 6.039A pdb=" N ARG E 234 " --> pdb=" O GLN E 215 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N ILE E 217 " --> pdb=" O LEU E 232 " (cutoff:3.500A) removed outlier: 6.348A pdb=" N LEU E 232 " --> pdb=" O ILE E 217 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N LEU E 219 " --> pdb=" O LYS E 230 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N LYS E 230 " --> pdb=" O LEU E 219 " (cutoff:3.500A) removed outlier: 5.217A pdb=" N TYR E 221 " --> pdb=" O GLY E 228 " (cutoff:3.500A) removed outlier: 6.932A pdb=" N GLY E 228 " --> pdb=" O TYR E 221 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N PHE E 253 " --> pdb=" O HIS E 268 " (cutoff:3.500A) removed outlier: 5.132A pdb=" N HIS E 268 " --> pdb=" O PHE E 253 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'E' and resid 285 through 293 removed outlier: 3.620A pdb=" N THR E 307 " --> pdb=" O ASP E 286 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N GLU E 288 " --> pdb=" O LYS E 305 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'F' and resid 216 through 221 removed outlier: 4.339A pdb=" N ASP F 216 " --> pdb=" O ARG F 234 " (cutoff:3.500A) removed outlier: 8.056A pdb=" N ALA F 249 " --> pdb=" O GLY F 271 " (cutoff:3.500A) removed outlier: 5.749A pdb=" N GLY F 271 " --> pdb=" O ALA F 249 " (cutoff:3.500A) removed outlier: 7.393A pdb=" N THR F 251 " --> pdb=" O ALA F 269 " (cutoff:3.500A) removed outlier: 5.294A pdb=" N ALA F 269 " --> pdb=" O THR F 251 " (cutoff:3.500A) removed outlier: 4.394A pdb=" N PHE F 253 " --> pdb=" O ASP F 267 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'F' and resid 285 through 294 936 hydrogen bonds defined for protein. 2751 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: 5.13 Time building geometry restraints manager: 4.03 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 3674 1.33 - 1.45: 2774 1.45 - 1.57: 8702 1.57 - 1.69: 5 1.69 - 1.81: 64 Bond restraints: 15219 Sorted by residual: bond pdb=" N VAL A 848 " pdb=" CA VAL A 848 " ideal model delta sigma weight residual 1.459 1.493 -0.034 1.19e-02 7.06e+03 8.37e+00 bond pdb=" N VAL A 849 " pdb=" CA VAL A 849 " ideal model delta sigma weight residual 1.457 1.493 -0.036 1.29e-02 6.01e+03 7.92e+00 bond pdb=" N PHE A 514 " pdb=" CA PHE A 514 " ideal model delta sigma weight residual 1.457 1.489 -0.032 1.16e-02 7.43e+03 7.59e+00 bond pdb=" N VAL B 50 " pdb=" CA VAL B 50 " ideal model delta sigma weight residual 1.463 1.493 -0.030 1.14e-02 7.69e+03 6.87e+00 bond pdb=" N TYR D 148 " pdb=" CA TYR D 148 " ideal model delta sigma weight residual 1.455 1.487 -0.032 1.25e-02 6.40e+03 6.56e+00 ... (remaining 15214 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.27: 20154 2.27 - 4.54: 372 4.54 - 6.81: 58 6.81 - 9.08: 13 9.08 - 11.35: 3 Bond angle restraints: 20600 Sorted by residual: angle pdb=" C LEU F 160 " pdb=" CA LEU F 160 " pdb=" CB LEU F 160 " ideal model delta sigma weight residual 116.54 111.95 4.59 1.15e+00 7.56e-01 1.59e+01 angle pdb=" N VAL A 849 " pdb=" CA VAL A 849 " pdb=" C VAL A 849 " ideal model delta sigma weight residual 112.17 108.43 3.74 9.50e-01 1.11e+00 1.55e+01 angle pdb=" C TYR A 68 " pdb=" N TRP A 69 " pdb=" CA TRP A 69 " ideal model delta sigma weight residual 122.79 115.78 7.01 1.78e+00 3.16e-01 1.55e+01 angle pdb=" PB GTP D 202 " pdb=" O3B GTP D 202 " pdb=" PG GTP D 202 " ideal model delta sigma weight residual 120.50 131.85 -11.35 3.00e+00 1.11e-01 1.43e+01 angle pdb=" CA ASN A 850 " pdb=" C ASN A 850 " pdb=" O ASN A 850 " ideal model delta sigma weight residual 122.27 117.96 4.31 1.16e+00 7.43e-01 1.38e+01 ... (remaining 20595 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 31.90: 9083 31.90 - 63.81: 166 63.81 - 95.71: 26 95.71 - 127.61: 1 127.61 - 159.52: 3 Dihedral angle restraints: 9279 sinusoidal: 3805 harmonic: 5474 Sorted by residual: dihedral pdb=" O5' GTP D 202 " pdb=" O3A GTP D 202 " pdb=" PA GTP D 202 " pdb=" PB GTP D 202 " ideal model delta sinusoidal sigma weight residual 274.12 114.61 159.52 1 2.00e+01 2.50e-03 4.65e+01 dihedral pdb=" C8 GTP D 202 " pdb=" C1' GTP D 202 " pdb=" N9 GTP D 202 " pdb=" O4' GTP D 202 " ideal model delta sinusoidal sigma weight residual 104.59 -50.75 155.34 1 2.00e+01 2.50e-03 4.58e+01 dihedral pdb=" O3B GTP D 202 " pdb=" O3A GTP D 202 " pdb=" PB GTP D 202 " pdb=" PA GTP D 202 " ideal model delta sinusoidal sigma weight residual 291.08 162.43 128.65 1 2.00e+01 2.50e-03 3.90e+01 ... (remaining 9276 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.052: 1822 0.052 - 0.104: 447 0.104 - 0.155: 75 0.155 - 0.207: 18 0.207 - 0.259: 5 Chirality restraints: 2367 Sorted by residual: chirality pdb=" CB ILE C 57 " pdb=" CA ILE C 57 " pdb=" CG1 ILE C 57 " pdb=" CG2 ILE C 57 " both_signs ideal model delta sigma weight residual False 2.64 2.39 0.26 2.00e-01 2.50e+01 1.67e+00 chirality pdb=" CB ILE C 92 " pdb=" CA ILE C 92 " pdb=" CG1 ILE C 92 " pdb=" CG2 ILE C 92 " both_signs ideal model delta sigma weight residual False 2.64 2.39 0.25 2.00e-01 2.50e+01 1.57e+00 chirality pdb=" CG LEU A 833 " pdb=" CB LEU A 833 " pdb=" CD1 LEU A 833 " pdb=" CD2 LEU A 833 " both_signs ideal model delta sigma weight residual False -2.59 -2.35 -0.24 2.00e-01 2.50e+01 1.45e+00 ... (remaining 2364 not shown) Planarity restraints: 2640 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TRP F 132 " 0.036 2.00e-02 2.50e+03 4.09e-02 4.18e+01 pdb=" CG TRP F 132 " -0.109 2.00e-02 2.50e+03 pdb=" CD1 TRP F 132 " 0.055 2.00e-02 2.50e+03 pdb=" CD2 TRP F 132 " 0.002 2.00e-02 2.50e+03 pdb=" NE1 TRP F 132 " -0.004 2.00e-02 2.50e+03 pdb=" CE2 TRP F 132 " 0.002 2.00e-02 2.50e+03 pdb=" CE3 TRP F 132 " 0.008 2.00e-02 2.50e+03 pdb=" CZ2 TRP F 132 " 0.001 2.00e-02 2.50e+03 pdb=" CZ3 TRP F 132 " 0.018 2.00e-02 2.50e+03 pdb=" CH2 TRP F 132 " -0.009 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP E 189 " -0.020 2.00e-02 2.50e+03 1.80e-02 8.11e+00 pdb=" CG TRP E 189 " 0.046 2.00e-02 2.50e+03 pdb=" CD1 TRP E 189 " -0.021 2.00e-02 2.50e+03 pdb=" CD2 TRP E 189 " 0.000 2.00e-02 2.50e+03 pdb=" NE1 TRP E 189 " 0.001 2.00e-02 2.50e+03 pdb=" CE2 TRP E 189 " -0.003 2.00e-02 2.50e+03 pdb=" CE3 TRP E 189 " -0.001 2.00e-02 2.50e+03 pdb=" CZ2 TRP E 189 " 0.009 2.00e-02 2.50e+03 pdb=" CZ3 TRP E 189 " 0.002 2.00e-02 2.50e+03 pdb=" CH2 TRP E 189 " -0.013 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP A 813 " 0.021 2.00e-02 2.50e+03 1.62e-02 6.56e+00 pdb=" CG TRP A 813 " -0.043 2.00e-02 2.50e+03 pdb=" CD1 TRP A 813 " 0.017 2.00e-02 2.50e+03 pdb=" CD2 TRP A 813 " -0.002 2.00e-02 2.50e+03 pdb=" NE1 TRP A 813 " -0.000 2.00e-02 2.50e+03 pdb=" CE2 TRP A 813 " -0.000 2.00e-02 2.50e+03 pdb=" CE3 TRP A 813 " 0.001 2.00e-02 2.50e+03 pdb=" CZ2 TRP A 813 " 0.000 2.00e-02 2.50e+03 pdb=" CZ3 TRP A 813 " -0.000 2.00e-02 2.50e+03 pdb=" CH2 TRP A 813 " 0.006 2.00e-02 2.50e+03 ... (remaining 2637 not shown) Histogram of nonbonded interaction distances: 1.77 - 2.40: 39 2.40 - 3.02: 9470 3.02 - 3.65: 23480 3.65 - 4.27: 34895 4.27 - 4.90: 57212 Nonbonded interactions: 125096 Sorted by model distance: nonbonded pdb="MG MG D 201 " pdb=" O1G GTP D 202 " model vdw 1.769 2.170 nonbonded pdb="MG MG D 201 " pdb=" O3A GTP D 202 " model vdw 1.993 2.170 nonbonded pdb=" O SER A 78 " pdb=" OG1 THR A 79 " model vdw 2.187 3.040 nonbonded pdb=" OH TYR F 252 " pdb=" OD1 ASP F 341 " model vdw 2.197 3.040 nonbonded pdb=" OD1 ASN E 282 " pdb=" OG1 THR E 284 " model vdw 2.204 3.040 ... (remaining 125091 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 'E' selection = (chain 'F' and resid 83 through 365) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 15.880 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: 0.000 Extract box with map and model: 0.000 Check model and map are aligned: 1.160 Set scattering table: 0.000 Process input model: 34.520 Find NCS groups from input model: 0.240 Set up NCS constraints: 0.070 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:11.510 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 63.390 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7204 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 : 0.006 0.063 15219 Z= 0.362 Angle : 0.781 11.348 20600 Z= 0.430 Chirality : 0.048 0.259 2367 Planarity : 0.005 0.063 2640 Dihedral : 13.825 159.516 5711 Min Nonbonded Distance : 1.769 Molprobity Statistics. All-atom Clashscore : 10.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.80 % Favored : 98.20 % Rotamer: Outliers : 0.30 % Allowed : 0.42 % Favored : 99.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.61 (0.19), residues: 1838 helix: 0.58 (0.15), residues: 1147 sheet: 1.36 (0.42), residues: 132 loop : 0.08 (0.28), residues: 559 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.109 0.005 TRP F 132 HIS 0.010 0.001 HIS B 83 PHE 0.030 0.003 PHE A 249 TYR 0.028 0.002 TYR A 511 ARG 0.011 0.001 ARG F 135 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3676 Ramachandran restraints generated. 1838 Oldfield, 0 Emsley, 1838 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3676 Ramachandran restraints generated. 1838 Oldfield, 0 Emsley, 1838 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 212 residues out of total 1674 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 207 time to evaluate : 1.701 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 69 ASN cc_start: 0.7819 (m110) cc_final: 0.6861 (m-40) REVERT: B 72 ARG cc_start: 0.8545 (mtm180) cc_final: 0.8252 (mtm180) REVERT: C 62 MET cc_start: 0.8485 (mpp) cc_final: 0.8222 (mpp) REVERT: E 95 LYS cc_start: 0.9098 (pttp) cc_final: 0.8746 (pptt) REVERT: E 96 LEU cc_start: 0.9433 (tp) cc_final: 0.9014 (tm) REVERT: E 107 PHE cc_start: 0.8665 (m-10) cc_final: 0.8313 (m-80) REVERT: E 316 PHE cc_start: 0.7289 (m-80) cc_final: 0.7058 (m-80) REVERT: E 333 ASP cc_start: 0.8665 (t70) cc_final: 0.8349 (p0) REVERT: F 107 PHE cc_start: 0.8546 (m-80) cc_final: 0.8250 (m-80) REVERT: F 123 LYS cc_start: 0.8836 (tttt) cc_final: 0.8613 (tppt) REVERT: F 315 PHE cc_start: 0.7327 (t80) cc_final: 0.6989 (t80) outliers start: 5 outliers final: 1 residues processed: 209 average time/residue: 1.3899 time to fit residues: 319.9943 Evaluate side-chains 147 residues out of total 1674 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 146 time to evaluate : 1.656 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 52 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 183 random chunks: chunk 154 optimal weight: 4.9990 chunk 138 optimal weight: 2.9990 chunk 76 optimal weight: 0.9980 chunk 47 optimal weight: 4.9990 chunk 93 optimal weight: 0.6980 chunk 74 optimal weight: 2.9990 chunk 143 optimal weight: 8.9990 chunk 55 optimal weight: 0.5980 chunk 87 optimal weight: 2.9990 chunk 106 optimal weight: 1.9990 chunk 166 optimal weight: 10.0000 overall best weight: 1.4584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 768 GLN B 69 ASN ** B 83 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 281 HIS ** F 292 GLN ** 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 = 0.4504 r_free = 0.4504 target = 0.162770 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.3596 r_free = 0.3596 target = 0.113308 restraints weight = 42549.412| |-----------------------------------------------------------------------------| r_work (start): 0.3455 rms_B_bonded: 3.70 r_work: 0.3192 rms_B_bonded: 3.69 restraints_weight: 0.5000 r_work (final): 0.3192 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7878 moved from start: 0.1794 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.059 15219 Z= 0.357 Angle : 0.744 17.224 20600 Z= 0.380 Chirality : 0.046 0.255 2367 Planarity : 0.005 0.049 2640 Dihedral : 8.379 157.937 1993 Min Nonbonded Distance : 1.652 Molprobity Statistics. All-atom Clashscore : 11.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.80 % Favored : 98.20 % Rotamer: Outliers : 0.90 % Allowed : 7.41 % Favored : 91.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.84 (0.19), residues: 1838 helix: 0.85 (0.14), residues: 1167 sheet: 0.93 (0.42), residues: 140 loop : 0.04 (0.28), residues: 531 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.039 0.002 TRP E 189 HIS 0.004 0.001 HIS F 281 PHE 0.029 0.003 PHE E 113 TYR 0.026 0.002 TYR A 697 ARG 0.008 0.001 ARG F 135 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3676 Ramachandran restraints generated. 1838 Oldfield, 0 Emsley, 1838 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3676 Ramachandran restraints generated. 1838 Oldfield, 0 Emsley, 1838 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 175 residues out of total 1674 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 160 time to evaluate : 2.082 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 77 ARG cc_start: 0.8348 (OUTLIER) cc_final: 0.7737 (mtm180) REVERT: A 266 ARG cc_start: 0.7737 (tmm160) cc_final: 0.7427 (tmm160) REVERT: A 648 GLU cc_start: 0.8329 (tt0) cc_final: 0.7964 (tp30) REVERT: A 810 MET cc_start: 0.9018 (mmm) cc_final: 0.8642 (mmm) REVERT: A 813 TRP cc_start: 0.8965 (OUTLIER) cc_final: 0.8691 (p-90) REVERT: A 870 MET cc_start: 0.8038 (ppp) cc_final: 0.7835 (tmm) REVERT: A 971 ARG cc_start: 0.9312 (OUTLIER) cc_final: 0.9104 (mpp80) REVERT: A 972 PHE cc_start: 0.9218 (t80) cc_final: 0.8959 (t80) REVERT: A 988 TYR cc_start: 0.8427 (t80) cc_final: 0.8226 (t80) REVERT: C 83 LEU cc_start: 0.8839 (OUTLIER) cc_final: 0.8341 (mt) REVERT: E 189 TRP cc_start: 0.8149 (m-10) cc_final: 0.7784 (m-10) REVERT: E 316 PHE cc_start: 0.9010 (m-80) cc_final: 0.8596 (m-80) REVERT: E 333 ASP cc_start: 0.9167 (t70) cc_final: 0.8793 (p0) REVERT: F 107 PHE cc_start: 0.9372 (m-80) cc_final: 0.8894 (m-80) REVERT: F 123 LYS cc_start: 0.9077 (tttt) cc_final: 0.8796 (tppt) REVERT: F 132 TRP cc_start: 0.8469 (m100) cc_final: 0.8244 (m100) REVERT: F 282 ASN cc_start: 0.8566 (m-40) cc_final: 0.7802 (t0) REVERT: F 312 PHE cc_start: 0.9229 (t80) cc_final: 0.8917 (t80) REVERT: F 315 PHE cc_start: 0.9107 (t80) cc_final: 0.8491 (t80) REVERT: F 332 GLU cc_start: 0.9136 (tt0) cc_final: 0.8918 (pp20) REVERT: F 346 GLU cc_start: 0.9147 (mt-10) cc_final: 0.8840 (mp0) outliers start: 15 outliers final: 3 residues processed: 164 average time/residue: 1.2894 time to fit residues: 234.0734 Evaluate side-chains 155 residues out of total 1674 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 148 time to evaluate : 1.772 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 77 ARG Chi-restraints excluded: chain A residue 331 MET Chi-restraints excluded: chain A residue 813 TRP Chi-restraints excluded: chain A residue 971 ARG Chi-restraints excluded: chain A residue 999 LEU Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain D residue 142 ARG Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 183 random chunks: chunk 133 optimal weight: 0.5980 chunk 54 optimal weight: 2.9990 chunk 73 optimal weight: 0.8980 chunk 80 optimal weight: 0.9980 chunk 129 optimal weight: 1.9990 chunk 15 optimal weight: 0.3980 chunk 47 optimal weight: 4.9990 chunk 170 optimal weight: 7.9990 chunk 171 optimal weight: 0.5980 chunk 35 optimal weight: 0.5980 chunk 98 optimal weight: 0.9980 overall best weight: 0.6180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 117 GLN ** A 786 ASN ** 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 = 0.4517 r_free = 0.4517 target = 0.160451 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3625 r_free = 0.3625 target = 0.112266 restraints weight = 42768.124| |-----------------------------------------------------------------------------| r_work (start): 0.3487 rms_B_bonded: 3.53 r_work: 0.3250 rms_B_bonded: 3.74 restraints_weight: 0.5000 r_work (final): 0.3250 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7773 moved from start: 0.2285 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 15219 Z= 0.220 Angle : 0.697 17.389 20600 Z= 0.343 Chirality : 0.043 0.284 2367 Planarity : 0.004 0.042 2640 Dihedral : 8.070 157.946 1991 Min Nonbonded Distance : 1.823 Molprobity Statistics. All-atom Clashscore : 10.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.47 % Favored : 98.53 % Rotamer: Outliers : 1.37 % Allowed : 9.32 % Favored : 89.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.13 (0.19), residues: 1838 helix: 1.17 (0.15), residues: 1164 sheet: 0.87 (0.43), residues: 146 loop : -0.04 (0.28), residues: 528 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP E 189 HIS 0.006 0.001 HIS A 985 PHE 0.037 0.002 PHE E 113 TYR 0.017 0.002 TYR A 697 ARG 0.004 0.000 ARG F 135 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3676 Ramachandran restraints generated. 1838 Oldfield, 0 Emsley, 1838 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3676 Ramachandran restraints generated. 1838 Oldfield, 0 Emsley, 1838 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 195 residues out of total 1674 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 172 time to evaluate : 1.623 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 102 ASN cc_start: 0.8513 (t0) cc_final: 0.8250 (t0) REVERT: A 266 ARG cc_start: 0.7697 (tmm160) cc_final: 0.7396 (tmm160) REVERT: A 648 GLU cc_start: 0.8194 (tt0) cc_final: 0.7889 (tp30) REVERT: A 697 TYR cc_start: 0.7209 (t80) cc_final: 0.6995 (t80) REVERT: A 732 MET cc_start: 0.9023 (ptp) cc_final: 0.8660 (mpp) REVERT: A 755 ARG cc_start: 0.8730 (mpp-170) cc_final: 0.8470 (mpt90) REVERT: A 810 MET cc_start: 0.9070 (mmm) cc_final: 0.8728 (mmm) REVERT: A 813 TRP cc_start: 0.8970 (OUTLIER) cc_final: 0.8678 (p-90) REVERT: A 870 MET cc_start: 0.7760 (ppp) cc_final: 0.7533 (tmm) REVERT: A 985 HIS cc_start: 0.9051 (p-80) cc_final: 0.8710 (p90) REVERT: B 69 ASN cc_start: 0.8483 (m-40) cc_final: 0.7860 (m110) REVERT: B 72 ARG cc_start: 0.9153 (mtm180) cc_final: 0.8755 (mtm180) REVERT: C 62 MET cc_start: 0.9010 (mpp) cc_final: 0.8438 (mpp) REVERT: C 63 SER cc_start: 0.9179 (t) cc_final: 0.8960 (p) REVERT: C 83 LEU cc_start: 0.8818 (OUTLIER) cc_final: 0.8350 (mt) REVERT: C 115 SER cc_start: 0.8403 (t) cc_final: 0.7883 (p) REVERT: E 105 GLU cc_start: 0.9287 (mt-10) cc_final: 0.9083 (mm-30) REVERT: E 316 PHE cc_start: 0.8806 (m-80) cc_final: 0.8464 (m-10) REVERT: E 333 ASP cc_start: 0.9117 (t70) cc_final: 0.8694 (p0) REVERT: F 107 PHE cc_start: 0.9316 (m-80) cc_final: 0.8805 (m-80) REVERT: F 108 GLU cc_start: 0.9621 (OUTLIER) cc_final: 0.9370 (mp0) REVERT: F 123 LYS cc_start: 0.9029 (tttt) cc_final: 0.8786 (tppt) REVERT: F 129 LYS cc_start: 0.8489 (mmtt) cc_final: 0.8218 (mmtt) REVERT: F 132 TRP cc_start: 0.8374 (m100) cc_final: 0.8125 (m100) REVERT: F 312 PHE cc_start: 0.9221 (t80) cc_final: 0.8858 (t80) REVERT: F 315 PHE cc_start: 0.8862 (t80) cc_final: 0.8302 (t80) REVERT: F 332 GLU cc_start: 0.9133 (tt0) cc_final: 0.8908 (pp20) REVERT: F 346 GLU cc_start: 0.9080 (mt-10) cc_final: 0.8791 (mp0) outliers start: 23 outliers final: 5 residues processed: 182 average time/residue: 1.1958 time to fit residues: 242.5663 Evaluate side-chains 162 residues out of total 1674 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 154 time to evaluate : 1.714 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 157 VAL Chi-restraints excluded: chain A residue 496 ASP Chi-restraints excluded: chain A residue 642 LEU Chi-restraints excluded: chain A residue 813 TRP Chi-restraints excluded: chain A residue 999 LEU Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain F residue 94 GLU Chi-restraints excluded: chain F residue 108 GLU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 183 random chunks: chunk 179 optimal weight: 8.9990 chunk 158 optimal weight: 0.9990 chunk 1 optimal weight: 0.6980 chunk 147 optimal weight: 40.0000 chunk 168 optimal weight: 6.9990 chunk 178 optimal weight: 0.0060 chunk 48 optimal weight: 1.9990 chunk 142 optimal weight: 2.9990 chunk 35 optimal weight: 0.9990 chunk 45 optimal weight: 0.9990 chunk 25 optimal weight: 0.9980 overall best weight: 0.7400 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 786 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 103 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4516 r_free = 0.4516 target = 0.161225 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 51)----------------| | r_work = 0.3623 r_free = 0.3623 target = 0.112478 restraints weight = 42310.170| |-----------------------------------------------------------------------------| r_work (start): 0.3493 rms_B_bonded: 3.63 r_work: 0.3255 rms_B_bonded: 3.74 restraints_weight: 0.5000 r_work (final): 0.3255 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7769 moved from start: 0.2606 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.058 15219 Z= 0.229 Angle : 0.677 16.475 20600 Z= 0.332 Chirality : 0.042 0.232 2367 Planarity : 0.004 0.042 2640 Dihedral : 8.013 159.607 1991 Min Nonbonded Distance : 1.824 Molprobity Statistics. All-atom Clashscore : 11.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.47 % Favored : 98.53 % Rotamer: Outliers : 1.79 % Allowed : 10.75 % Favored : 87.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.25 (0.19), residues: 1838 helix: 1.29 (0.15), residues: 1161 sheet: 0.81 (0.43), residues: 146 loop : -0.00 (0.28), residues: 531 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.037 0.002 TRP E 189 HIS 0.003 0.000 HIS B 83 PHE 0.054 0.002 PHE A 887 TYR 0.013 0.001 TYR C 43 ARG 0.006 0.000 ARG E 137 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3676 Ramachandran restraints generated. 1838 Oldfield, 0 Emsley, 1838 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3676 Ramachandran restraints generated. 1838 Oldfield, 0 Emsley, 1838 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 190 residues out of total 1674 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 160 time to evaluate : 1.767 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 102 ASN cc_start: 0.8466 (t0) cc_final: 0.8225 (t0) REVERT: A 266 ARG cc_start: 0.7709 (tmm160) cc_final: 0.7344 (tmm160) REVERT: A 602 LEU cc_start: 0.9144 (OUTLIER) cc_final: 0.8903 (tt) REVERT: A 648 GLU cc_start: 0.8227 (tt0) cc_final: 0.7909 (tp30) REVERT: A 810 MET cc_start: 0.9074 (mmm) cc_final: 0.8736 (mmm) REVERT: A 813 TRP cc_start: 0.8932 (OUTLIER) cc_final: 0.8653 (p-90) REVERT: A 825 ARG cc_start: 0.8850 (mtt90) cc_final: 0.8188 (mmm160) REVERT: A 985 HIS cc_start: 0.9143 (p-80) cc_final: 0.8700 (p90) REVERT: B 69 ASN cc_start: 0.8539 (m-40) cc_final: 0.7608 (m110) REVERT: B 72 ARG cc_start: 0.9135 (mtm180) cc_final: 0.8696 (mtm180) REVERT: C 43 TYR cc_start: 0.8718 (m-10) cc_final: 0.8503 (m-10) REVERT: C 63 SER cc_start: 0.9229 (t) cc_final: 0.9009 (p) REVERT: C 83 LEU cc_start: 0.8841 (OUTLIER) cc_final: 0.8395 (mt) REVERT: C 115 SER cc_start: 0.8326 (t) cc_final: 0.7782 (p) REVERT: D 18 VAL cc_start: 0.8959 (OUTLIER) cc_final: 0.8658 (m) REVERT: E 316 PHE cc_start: 0.8790 (m-80) cc_final: 0.8490 (m-10) REVERT: E 333 ASP cc_start: 0.9123 (t70) cc_final: 0.8712 (p0) REVERT: F 107 PHE cc_start: 0.9330 (m-80) cc_final: 0.8824 (m-80) REVERT: F 108 GLU cc_start: 0.9618 (OUTLIER) cc_final: 0.9364 (mp0) REVERT: F 123 LYS cc_start: 0.9004 (tttt) cc_final: 0.8767 (tppt) REVERT: F 129 LYS cc_start: 0.8501 (mmtt) cc_final: 0.8176 (mmtp) REVERT: F 133 GLU cc_start: 0.7915 (mt-10) cc_final: 0.7642 (pt0) REVERT: F 233 PHE cc_start: 0.9062 (m-80) cc_final: 0.8749 (t80) REVERT: F 282 ASN cc_start: 0.8414 (m-40) cc_final: 0.8096 (m-40) REVERT: F 312 PHE cc_start: 0.9227 (t80) cc_final: 0.8833 (t80) REVERT: F 346 GLU cc_start: 0.9029 (mt-10) cc_final: 0.8710 (mp0) REVERT: F 351 LYS cc_start: 0.8745 (mttt) cc_final: 0.8483 (mtmt) outliers start: 30 outliers final: 10 residues processed: 177 average time/residue: 1.1750 time to fit residues: 232.9836 Evaluate side-chains 168 residues out of total 1674 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 153 time to evaluate : 1.774 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 157 VAL Chi-restraints excluded: chain A residue 304 LEU Chi-restraints excluded: chain A residue 331 MET Chi-restraints excluded: chain A residue 602 LEU Chi-restraints excluded: chain A residue 642 LEU Chi-restraints excluded: chain A residue 813 TRP Chi-restraints excluded: chain A residue 831 VAL Chi-restraints excluded: chain A residue 999 LEU Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain D residue 18 VAL Chi-restraints excluded: chain D residue 20 ASP Chi-restraints excluded: chain D residue 142 ARG Chi-restraints excluded: chain E residue 357 VAL Chi-restraints excluded: chain F residue 94 GLU Chi-restraints excluded: chain F residue 108 GLU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 183 random chunks: chunk 71 optimal weight: 0.8980 chunk 24 optimal weight: 0.6980 chunk 143 optimal weight: 40.0000 chunk 67 optimal weight: 0.4980 chunk 101 optimal weight: 6.9990 chunk 73 optimal weight: 0.5980 chunk 166 optimal weight: 7.9990 chunk 31 optimal weight: 0.8980 chunk 105 optimal weight: 5.9990 chunk 178 optimal weight: 2.9990 chunk 18 optimal weight: 0.9980 overall best weight: 0.7180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 294 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4516 r_free = 0.4516 target = 0.162036 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3621 r_free = 0.3621 target = 0.113227 restraints weight = 42890.553| |-----------------------------------------------------------------------------| r_work (start): 0.3489 rms_B_bonded: 3.66 r_work: 0.3246 rms_B_bonded: 3.80 restraints_weight: 0.5000 r_work (final): 0.3246 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7783 moved from start: 0.2866 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 15219 Z= 0.220 Angle : 0.675 16.318 20600 Z= 0.333 Chirality : 0.042 0.278 2367 Planarity : 0.004 0.050 2640 Dihedral : 7.949 160.502 1991 Min Nonbonded Distance : 1.833 Molprobity Statistics. All-atom Clashscore : 10.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.41 % Favored : 98.59 % Rotamer: Outliers : 2.03 % Allowed : 11.47 % Favored : 86.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.26 (0.19), residues: 1838 helix: 1.30 (0.15), residues: 1166 sheet: 0.81 (0.44), residues: 146 loop : -0.04 (0.28), residues: 526 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.001 TRP E 189 HIS 0.011 0.001 HIS B 83 PHE 0.039 0.002 PHE E 113 TYR 0.028 0.001 TYR A 697 ARG 0.013 0.001 ARG A 755 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3676 Ramachandran restraints generated. 1838 Oldfield, 0 Emsley, 1838 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3676 Ramachandran restraints generated. 1838 Oldfield, 0 Emsley, 1838 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 197 residues out of total 1674 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 34 poor density : 163 time to evaluate : 1.715 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 102 ASN cc_start: 0.8462 (t0) cc_final: 0.8248 (t0) REVERT: A 173 MET cc_start: 0.8878 (mmm) cc_final: 0.8661 (mmm) REVERT: A 266 ARG cc_start: 0.7697 (tmm160) cc_final: 0.7350 (tmm160) REVERT: A 602 LEU cc_start: 0.9143 (OUTLIER) cc_final: 0.8885 (mt) REVERT: A 648 GLU cc_start: 0.8223 (tt0) cc_final: 0.7905 (tp30) REVERT: A 713 ASP cc_start: 0.7921 (m-30) cc_final: 0.7297 (m-30) REVERT: A 732 MET cc_start: 0.8935 (ptp) cc_final: 0.8518 (mpp) REVERT: A 810 MET cc_start: 0.9090 (mmm) cc_final: 0.8752 (mmm) REVERT: A 813 TRP cc_start: 0.8917 (OUTLIER) cc_final: 0.8680 (p-90) REVERT: A 825 ARG cc_start: 0.8836 (mtt90) cc_final: 0.8158 (mmm160) REVERT: A 833 LEU cc_start: 0.9165 (OUTLIER) cc_final: 0.8710 (pp) REVERT: A 887 PHE cc_start: 0.8823 (m-80) cc_final: 0.8612 (m-80) REVERT: A 985 HIS cc_start: 0.9044 (p-80) cc_final: 0.8717 (p90) REVERT: B 93 GLU cc_start: 0.8914 (OUTLIER) cc_final: 0.8340 (tt0) REVERT: C 63 SER cc_start: 0.9227 (t) cc_final: 0.9014 (p) REVERT: C 83 LEU cc_start: 0.8840 (OUTLIER) cc_final: 0.8427 (mt) REVERT: C 115 SER cc_start: 0.8275 (t) cc_final: 0.7724 (p) REVERT: D 18 VAL cc_start: 0.8963 (OUTLIER) cc_final: 0.8679 (m) REVERT: E 214 LEU cc_start: 0.8616 (OUTLIER) cc_final: 0.8371 (mt) REVERT: E 316 PHE cc_start: 0.8788 (m-80) cc_final: 0.8496 (m-10) REVERT: E 333 ASP cc_start: 0.9121 (t70) cc_final: 0.8706 (p0) REVERT: F 106 LEU cc_start: 0.9683 (OUTLIER) cc_final: 0.9453 (mm) REVERT: F 107 PHE cc_start: 0.9339 (m-80) cc_final: 0.8826 (m-80) REVERT: F 108 GLU cc_start: 0.9624 (OUTLIER) cc_final: 0.9384 (mp0) REVERT: F 123 LYS cc_start: 0.9001 (tttt) cc_final: 0.8749 (tppt) REVERT: F 129 LYS cc_start: 0.8474 (mmtt) cc_final: 0.8253 (mmtt) REVERT: F 133 GLU cc_start: 0.7894 (mt-10) cc_final: 0.7620 (pt0) REVERT: F 146 LYS cc_start: 0.8271 (tptt) cc_final: 0.8052 (tptt) REVERT: F 312 PHE cc_start: 0.9291 (t80) cc_final: 0.8820 (t80) REVERT: F 346 GLU cc_start: 0.8995 (mt-10) cc_final: 0.8671 (mp0) REVERT: F 351 LYS cc_start: 0.8731 (mttt) cc_final: 0.8445 (mtmt) outliers start: 34 outliers final: 17 residues processed: 184 average time/residue: 1.1119 time to fit residues: 229.4892 Evaluate side-chains 181 residues out of total 1674 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 155 time to evaluate : 1.668 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 157 VAL Chi-restraints excluded: chain A residue 304 LEU Chi-restraints excluded: chain A residue 331 MET Chi-restraints excluded: chain A residue 602 LEU Chi-restraints excluded: chain A residue 628 VAL Chi-restraints excluded: chain A residue 688 LEU Chi-restraints excluded: chain A residue 813 TRP Chi-restraints excluded: chain A residue 831 VAL Chi-restraints excluded: chain A residue 833 LEU Chi-restraints excluded: chain A residue 999 LEU Chi-restraints excluded: chain B residue 93 GLU Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain C residue 93 SER Chi-restraints excluded: chain D residue 12 THR Chi-restraints excluded: chain D residue 18 VAL Chi-restraints excluded: chain D residue 20 ASP Chi-restraints excluded: chain D residue 120 VAL Chi-restraints excluded: chain D residue 137 THR Chi-restraints excluded: chain D residue 142 ARG Chi-restraints excluded: chain E residue 107 PHE Chi-restraints excluded: chain E residue 188 PHE Chi-restraints excluded: chain E residue 214 LEU Chi-restraints excluded: chain E residue 357 VAL Chi-restraints excluded: chain F residue 94 GLU Chi-restraints excluded: chain F residue 106 LEU Chi-restraints excluded: chain F residue 108 GLU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 183 random chunks: chunk 135 optimal weight: 30.0000 chunk 49 optimal weight: 0.8980 chunk 119 optimal weight: 0.8980 chunk 24 optimal weight: 0.9990 chunk 32 optimal weight: 0.8980 chunk 94 optimal weight: 30.0000 chunk 28 optimal weight: 0.5980 chunk 147 optimal weight: 10.0000 chunk 174 optimal weight: 0.2980 chunk 55 optimal weight: 0.8980 chunk 43 optimal weight: 0.9980 overall best weight: 0.7180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 276 GLN A 701 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4521 r_free = 0.4521 target = 0.165055 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 54)----------------| | r_work = 0.3632 r_free = 0.3632 target = 0.116324 restraints weight = 42394.207| |-----------------------------------------------------------------------------| r_work (start): 0.3496 rms_B_bonded: 3.69 r_work: 0.3252 rms_B_bonded: 3.76 restraints_weight: 0.5000 r_work (final): 0.3252 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7781 moved from start: 0.3057 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 15219 Z= 0.218 Angle : 0.673 16.440 20600 Z= 0.330 Chirality : 0.042 0.259 2367 Planarity : 0.004 0.056 2640 Dihedral : 7.902 161.489 1991 Min Nonbonded Distance : 1.836 Molprobity Statistics. All-atom Clashscore : 11.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.58 % Favored : 98.42 % Rotamer: Outliers : 2.33 % Allowed : 12.37 % Favored : 85.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.28 (0.19), residues: 1838 helix: 1.33 (0.15), residues: 1169 sheet: 0.79 (0.43), residues: 146 loop : -0.06 (0.28), residues: 523 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.041 0.002 TRP E 189 HIS 0.009 0.001 HIS B 83 PHE 0.047 0.002 PHE E 188 TYR 0.034 0.001 TYR A 697 ARG 0.006 0.000 ARG A 755 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3676 Ramachandran restraints generated. 1838 Oldfield, 0 Emsley, 1838 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3676 Ramachandran restraints generated. 1838 Oldfield, 0 Emsley, 1838 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 202 residues out of total 1674 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 39 poor density : 163 time to evaluate : 1.595 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 266 ARG cc_start: 0.7693 (tmm160) cc_final: 0.7347 (tmm160) REVERT: A 602 LEU cc_start: 0.9148 (OUTLIER) cc_final: 0.8900 (mt) REVERT: A 648 GLU cc_start: 0.8225 (tt0) cc_final: 0.7908 (tp30) REVERT: A 713 ASP cc_start: 0.7894 (m-30) cc_final: 0.7262 (m-30) REVERT: A 728 ASP cc_start: 0.8811 (p0) cc_final: 0.8271 (m-30) REVERT: A 810 MET cc_start: 0.9087 (mmm) cc_final: 0.8755 (mmm) REVERT: A 813 TRP cc_start: 0.8921 (OUTLIER) cc_final: 0.8671 (p-90) REVERT: A 825 ARG cc_start: 0.8840 (mtt90) cc_final: 0.8230 (mmm160) REVERT: A 833 LEU cc_start: 0.9159 (OUTLIER) cc_final: 0.8714 (pp) REVERT: A 985 HIS cc_start: 0.9036 (p-80) cc_final: 0.8733 (p90) REVERT: B 65 GLU cc_start: 0.9221 (tt0) cc_final: 0.9005 (tm-30) REVERT: B 69 ASN cc_start: 0.8501 (m-40) cc_final: 0.8175 (m110) REVERT: B 93 GLU cc_start: 0.8882 (OUTLIER) cc_final: 0.8435 (tt0) REVERT: C 63 SER cc_start: 0.9200 (t) cc_final: 0.8962 (p) REVERT: C 83 LEU cc_start: 0.8857 (OUTLIER) cc_final: 0.8450 (mt) REVERT: C 115 SER cc_start: 0.8242 (t) cc_final: 0.7719 (p) REVERT: D 18 VAL cc_start: 0.8958 (OUTLIER) cc_final: 0.8685 (m) REVERT: E 316 PHE cc_start: 0.8799 (m-80) cc_final: 0.8524 (m-10) REVERT: E 333 ASP cc_start: 0.9117 (t70) cc_final: 0.8696 (p0) REVERT: F 106 LEU cc_start: 0.9690 (OUTLIER) cc_final: 0.9446 (mm) REVERT: F 107 PHE cc_start: 0.9339 (m-80) cc_final: 0.8829 (m-80) REVERT: F 108 GLU cc_start: 0.9622 (OUTLIER) cc_final: 0.9389 (mp0) REVERT: F 123 LYS cc_start: 0.8986 (tttt) cc_final: 0.8722 (tppt) REVERT: F 129 LYS cc_start: 0.8531 (mmtt) cc_final: 0.8246 (mmtp) REVERT: F 133 GLU cc_start: 0.7913 (mt-10) cc_final: 0.7602 (pt0) REVERT: F 146 LYS cc_start: 0.8228 (tptt) cc_final: 0.7984 (tptt) REVERT: F 233 PHE cc_start: 0.9160 (m-80) cc_final: 0.8826 (t80) REVERT: F 312 PHE cc_start: 0.9298 (t80) cc_final: 0.8855 (t80) REVERT: F 346 GLU cc_start: 0.8978 (mt-10) cc_final: 0.8657 (mp0) outliers start: 39 outliers final: 19 residues processed: 191 average time/residue: 1.1139 time to fit residues: 238.3600 Evaluate side-chains 178 residues out of total 1674 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 151 time to evaluate : 1.607 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 157 VAL Chi-restraints excluded: chain A residue 304 LEU Chi-restraints excluded: chain A residue 331 MET Chi-restraints excluded: chain A residue 602 LEU Chi-restraints excluded: chain A residue 628 VAL Chi-restraints excluded: chain A residue 642 LEU Chi-restraints excluded: chain A residue 688 LEU Chi-restraints excluded: chain A residue 729 SER Chi-restraints excluded: chain A residue 813 TRP Chi-restraints excluded: chain A residue 831 VAL Chi-restraints excluded: chain A residue 833 LEU Chi-restraints excluded: chain B residue 93 GLU Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain C residue 93 SER Chi-restraints excluded: chain D residue 12 THR Chi-restraints excluded: chain D residue 18 VAL Chi-restraints excluded: chain D residue 20 ASP Chi-restraints excluded: chain D residue 27 THR Chi-restraints excluded: chain D residue 114 CYS Chi-restraints excluded: chain D residue 120 VAL Chi-restraints excluded: chain D residue 137 THR Chi-restraints excluded: chain D residue 142 ARG Chi-restraints excluded: chain E residue 107 PHE Chi-restraints excluded: chain E residue 357 VAL Chi-restraints excluded: chain F residue 94 GLU Chi-restraints excluded: chain F residue 106 LEU Chi-restraints excluded: chain F residue 108 GLU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 183 random chunks: chunk 162 optimal weight: 0.9980 chunk 12 optimal weight: 0.3980 chunk 9 optimal weight: 0.6980 chunk 172 optimal weight: 3.9990 chunk 63 optimal weight: 0.8980 chunk 93 optimal weight: 0.7980 chunk 166 optimal weight: 20.0000 chunk 129 optimal weight: 4.9990 chunk 145 optimal weight: 9.9990 chunk 46 optimal weight: 0.6980 chunk 84 optimal weight: 3.9990 overall best weight: 0.6980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 126 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4520 r_free = 0.4520 target = 0.164088 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3638 r_free = 0.3638 target = 0.115620 restraints weight = 42416.688| |-----------------------------------------------------------------------------| r_work (start): 0.3497 rms_B_bonded: 3.64 r_work: 0.3267 rms_B_bonded: 3.63 restraints_weight: 0.5000 r_work (final): 0.3267 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7725 moved from start: 0.3257 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.061 15219 Z= 0.222 Angle : 0.690 16.492 20600 Z= 0.337 Chirality : 0.043 0.255 2367 Planarity : 0.004 0.069 2640 Dihedral : 7.884 162.307 1991 Min Nonbonded Distance : 1.841 Molprobity Statistics. All-atom Clashscore : 11.87 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.52 % Favored : 98.48 % Rotamer: Outliers : 2.15 % Allowed : 13.44 % Favored : 84.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.30 (0.20), residues: 1838 helix: 1.37 (0.15), residues: 1167 sheet: 0.95 (0.42), residues: 142 loop : -0.16 (0.28), residues: 529 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP E 189 HIS 0.007 0.001 HIS B 83 PHE 0.053 0.002 PHE A 887 TYR 0.031 0.001 TYR A 697 ARG 0.003 0.000 ARG A 873 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3676 Ramachandran restraints generated. 1838 Oldfield, 0 Emsley, 1838 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3676 Ramachandran restraints generated. 1838 Oldfield, 0 Emsley, 1838 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 195 residues out of total 1674 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 159 time to evaluate : 1.704 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 266 ARG cc_start: 0.7716 (tmm160) cc_final: 0.7332 (tmm160) REVERT: A 602 LEU cc_start: 0.9134 (OUTLIER) cc_final: 0.8901 (mt) REVERT: A 648 GLU cc_start: 0.8260 (tt0) cc_final: 0.7906 (tp30) REVERT: A 713 ASP cc_start: 0.7863 (m-30) cc_final: 0.7183 (m-30) REVERT: A 728 ASP cc_start: 0.8823 (p0) cc_final: 0.8091 (m-30) REVERT: A 732 MET cc_start: 0.8892 (ptp) cc_final: 0.8655 (mpp) REVERT: A 810 MET cc_start: 0.9110 (mmm) cc_final: 0.8786 (mmm) REVERT: A 813 TRP cc_start: 0.8952 (OUTLIER) cc_final: 0.8687 (p-90) REVERT: A 825 ARG cc_start: 0.8841 (mtt90) cc_final: 0.8213 (mmm160) REVERT: A 833 LEU cc_start: 0.9190 (OUTLIER) cc_final: 0.8745 (pp) REVERT: A 985 HIS cc_start: 0.9020 (p-80) cc_final: 0.8724 (p90) REVERT: B 35 LEU cc_start: 0.9601 (mt) cc_final: 0.9042 (pp) REVERT: B 69 ASN cc_start: 0.8517 (m-40) cc_final: 0.8263 (m110) REVERT: B 72 ARG cc_start: 0.9147 (mtm180) cc_final: 0.8897 (mtm180) REVERT: B 93 GLU cc_start: 0.8868 (OUTLIER) cc_final: 0.8457 (tt0) REVERT: C 63 SER cc_start: 0.9196 (t) cc_final: 0.8955 (p) REVERT: C 83 LEU cc_start: 0.8804 (OUTLIER) cc_final: 0.8425 (mt) REVERT: C 115 SER cc_start: 0.8120 (t) cc_final: 0.7571 (p) REVERT: D 18 VAL cc_start: 0.8949 (OUTLIER) cc_final: 0.8685 (m) REVERT: E 100 LYS cc_start: 0.9257 (mmmt) cc_final: 0.9040 (mmmt) REVERT: E 124 PHE cc_start: 0.8402 (m-10) cc_final: 0.7975 (m-10) REVERT: E 316 PHE cc_start: 0.8739 (m-80) cc_final: 0.8486 (m-10) REVERT: E 333 ASP cc_start: 0.9074 (t70) cc_final: 0.8643 (p0) REVERT: F 107 PHE cc_start: 0.9343 (m-80) cc_final: 0.8868 (m-80) REVERT: F 108 GLU cc_start: 0.9616 (OUTLIER) cc_final: 0.9392 (mp0) REVERT: F 113 PHE cc_start: 0.9423 (t80) cc_final: 0.9118 (m-80) REVERT: F 117 MET cc_start: 0.4986 (mtm) cc_final: 0.4543 (ptp) REVERT: F 123 LYS cc_start: 0.8970 (tttt) cc_final: 0.8710 (tppt) REVERT: F 129 LYS cc_start: 0.8530 (mmtt) cc_final: 0.8263 (mmtt) REVERT: F 133 GLU cc_start: 0.7908 (mt-10) cc_final: 0.7620 (pt0) REVERT: F 146 LYS cc_start: 0.8157 (tptt) cc_final: 0.7894 (tptt) REVERT: F 282 ASN cc_start: 0.8313 (m-40) cc_final: 0.7891 (m-40) REVERT: F 312 PHE cc_start: 0.9278 (t80) cc_final: 0.8845 (t80) REVERT: F 346 GLU cc_start: 0.8950 (mt-10) cc_final: 0.8627 (mp0) outliers start: 36 outliers final: 20 residues processed: 183 average time/residue: 1.1367 time to fit residues: 233.7335 Evaluate side-chains 189 residues out of total 1674 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 162 time to evaluate : 1.869 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 157 VAL Chi-restraints excluded: chain A residue 304 LEU Chi-restraints excluded: chain A residue 331 MET Chi-restraints excluded: chain A residue 602 LEU Chi-restraints excluded: chain A residue 628 VAL Chi-restraints excluded: chain A residue 642 LEU Chi-restraints excluded: chain A residue 688 LEU Chi-restraints excluded: chain A residue 729 SER Chi-restraints excluded: chain A residue 813 TRP Chi-restraints excluded: chain A residue 831 VAL Chi-restraints excluded: chain A residue 833 LEU Chi-restraints excluded: chain B residue 93 GLU Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain C residue 93 SER Chi-restraints excluded: chain D residue 12 THR Chi-restraints excluded: chain D residue 18 VAL Chi-restraints excluded: chain D residue 20 ASP Chi-restraints excluded: chain D residue 27 THR Chi-restraints excluded: chain D residue 114 CYS Chi-restraints excluded: chain D residue 120 VAL Chi-restraints excluded: chain D residue 137 THR Chi-restraints excluded: chain D residue 142 ARG Chi-restraints excluded: chain E residue 107 PHE Chi-restraints excluded: chain E residue 188 PHE Chi-restraints excluded: chain E residue 357 VAL Chi-restraints excluded: chain F residue 94 GLU Chi-restraints excluded: chain F residue 108 GLU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 183 random chunks: chunk 43 optimal weight: 1.9990 chunk 104 optimal weight: 2.9990 chunk 131 optimal weight: 6.9990 chunk 71 optimal weight: 0.9980 chunk 127 optimal weight: 5.9990 chunk 152 optimal weight: 0.8980 chunk 93 optimal weight: 4.9990 chunk 41 optimal weight: 0.4980 chunk 15 optimal weight: 0.0980 chunk 18 optimal weight: 0.8980 chunk 100 optimal weight: 2.9990 overall best weight: 0.6780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4512 r_free = 0.4512 target = 0.161423 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 53)----------------| | r_work = 0.3637 r_free = 0.3637 target = 0.113515 restraints weight = 42538.847| |-----------------------------------------------------------------------------| r_work (start): 0.3502 rms_B_bonded: 3.56 r_work: 0.3253 rms_B_bonded: 3.59 restraints_weight: 0.5000 r_work (final): 0.3253 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7779 moved from start: 0.3409 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 15219 Z= 0.218 Angle : 0.705 16.827 20600 Z= 0.343 Chirality : 0.043 0.264 2367 Planarity : 0.004 0.072 2640 Dihedral : 7.861 163.112 1991 Min Nonbonded Distance : 1.845 Molprobity Statistics. All-atom Clashscore : 11.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.52 % Favored : 98.48 % Rotamer: Outliers : 2.21 % Allowed : 13.62 % Favored : 84.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.32 (0.20), residues: 1838 helix: 1.42 (0.15), residues: 1167 sheet: 0.81 (0.42), residues: 144 loop : -0.19 (0.28), residues: 527 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP F 359 HIS 0.006 0.001 HIS B 83 PHE 0.054 0.002 PHE E 360 TYR 0.028 0.001 TYR A 697 ARG 0.004 0.000 ARG A 996 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3676 Ramachandran restraints generated. 1838 Oldfield, 0 Emsley, 1838 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3676 Ramachandran restraints generated. 1838 Oldfield, 0 Emsley, 1838 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 192 residues out of total 1674 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 37 poor density : 155 time to evaluate : 1.751 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 266 ARG cc_start: 0.7700 (tmm160) cc_final: 0.7324 (tmm160) REVERT: A 602 LEU cc_start: 0.9128 (OUTLIER) cc_final: 0.8872 (mt) REVERT: A 648 GLU cc_start: 0.8220 (tt0) cc_final: 0.7863 (tp30) REVERT: A 713 ASP cc_start: 0.7733 (m-30) cc_final: 0.7134 (m-30) REVERT: A 728 ASP cc_start: 0.8828 (p0) cc_final: 0.8146 (m-30) REVERT: A 732 MET cc_start: 0.8911 (ptp) cc_final: 0.8633 (mpp) REVERT: A 810 MET cc_start: 0.9119 (mmm) cc_final: 0.8720 (mmm) REVERT: A 813 TRP cc_start: 0.8934 (OUTLIER) cc_final: 0.8661 (p-90) REVERT: A 825 ARG cc_start: 0.8846 (mtt90) cc_final: 0.8221 (mmm160) REVERT: A 833 LEU cc_start: 0.9187 (OUTLIER) cc_final: 0.8719 (pp) REVERT: A 985 HIS cc_start: 0.9039 (p-80) cc_final: 0.8699 (p90) REVERT: B 93 GLU cc_start: 0.8888 (OUTLIER) cc_final: 0.8492 (tt0) REVERT: C 63 SER cc_start: 0.9167 (t) cc_final: 0.8950 (p) REVERT: C 83 LEU cc_start: 0.8837 (OUTLIER) cc_final: 0.8436 (mt) REVERT: C 115 SER cc_start: 0.8196 (t) cc_final: 0.7629 (p) REVERT: D 18 VAL cc_start: 0.8950 (OUTLIER) cc_final: 0.8695 (m) REVERT: E 100 LYS cc_start: 0.9316 (mmmt) cc_final: 0.9088 (mmmt) REVERT: E 124 PHE cc_start: 0.8531 (m-10) cc_final: 0.8120 (m-10) REVERT: E 316 PHE cc_start: 0.8858 (m-80) cc_final: 0.8577 (m-10) REVERT: E 333 ASP cc_start: 0.9129 (t70) cc_final: 0.8712 (p0) REVERT: F 107 PHE cc_start: 0.9360 (m-80) cc_final: 0.8867 (m-80) REVERT: F 113 PHE cc_start: 0.9467 (t80) cc_final: 0.9172 (m-80) REVERT: F 117 MET cc_start: 0.4983 (mtm) cc_final: 0.4558 (ptp) REVERT: F 123 LYS cc_start: 0.8950 (tttt) cc_final: 0.8670 (tppt) REVERT: F 129 LYS cc_start: 0.8564 (mmtt) cc_final: 0.8277 (mmtp) REVERT: F 133 GLU cc_start: 0.7911 (mt-10) cc_final: 0.7667 (pt0) REVERT: F 146 LYS cc_start: 0.8209 (tptt) cc_final: 0.7956 (tptt) REVERT: F 230 LYS cc_start: 0.9457 (OUTLIER) cc_final: 0.9254 (tptt) REVERT: F 233 PHE cc_start: 0.9267 (m-80) cc_final: 0.9020 (t80) REVERT: F 282 ASN cc_start: 0.8521 (m-40) cc_final: 0.8126 (m-40) REVERT: F 312 PHE cc_start: 0.9349 (t80) cc_final: 0.8883 (t80) REVERT: F 332 GLU cc_start: 0.9116 (tt0) cc_final: 0.8880 (pp20) outliers start: 37 outliers final: 17 residues processed: 181 average time/residue: 1.1278 time to fit residues: 229.5090 Evaluate side-chains 174 residues out of total 1674 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 150 time to evaluate : 1.745 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 157 VAL Chi-restraints excluded: chain A residue 304 LEU Chi-restraints excluded: chain A residue 602 LEU Chi-restraints excluded: chain A residue 628 VAL Chi-restraints excluded: chain A residue 642 LEU Chi-restraints excluded: chain A residue 729 SER Chi-restraints excluded: chain A residue 813 TRP Chi-restraints excluded: chain A residue 831 VAL Chi-restraints excluded: chain A residue 833 LEU Chi-restraints excluded: chain B residue 93 GLU Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain C residue 93 SER Chi-restraints excluded: chain D residue 12 THR Chi-restraints excluded: chain D residue 18 VAL Chi-restraints excluded: chain D residue 20 ASP Chi-restraints excluded: chain D residue 27 THR Chi-restraints excluded: chain D residue 114 CYS Chi-restraints excluded: chain D residue 120 VAL Chi-restraints excluded: chain D residue 137 THR Chi-restraints excluded: chain D residue 142 ARG Chi-restraints excluded: chain E residue 107 PHE Chi-restraints excluded: chain E residue 357 VAL Chi-restraints excluded: chain F residue 94 GLU Chi-restraints excluded: chain F residue 230 LYS Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 183 random chunks: chunk 134 optimal weight: 2.9990 chunk 108 optimal weight: 0.9980 chunk 31 optimal weight: 0.7980 chunk 74 optimal weight: 0.2980 chunk 89 optimal weight: 4.9990 chunk 120 optimal weight: 1.9990 chunk 99 optimal weight: 0.3980 chunk 42 optimal weight: 0.3980 chunk 85 optimal weight: 6.9990 chunk 4 optimal weight: 2.9990 chunk 50 optimal weight: 0.5980 overall best weight: 0.4980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 599 GLN ** A 701 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 967 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 126 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4521 r_free = 0.4521 target = 0.163805 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 55)----------------| | r_work = 0.3659 r_free = 0.3659 target = 0.115911 restraints weight = 42295.907| |-----------------------------------------------------------------------------| r_work (start): 0.3512 rms_B_bonded: 3.62 r_work: 0.3276 rms_B_bonded: 3.69 restraints_weight: 0.5000 r_work (final): 0.3276 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7720 moved from start: 0.3571 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 15219 Z= 0.196 Angle : 0.722 17.019 20600 Z= 0.348 Chirality : 0.043 0.245 2367 Planarity : 0.004 0.080 2640 Dihedral : 7.825 162.479 1991 Min Nonbonded Distance : 1.880 Molprobity Statistics. All-atom Clashscore : 11.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.58 % Favored : 98.42 % Rotamer: Outliers : 1.67 % Allowed : 14.28 % Favored : 84.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.32 (0.20), residues: 1838 helix: 1.45 (0.15), residues: 1168 sheet: 0.70 (0.41), residues: 146 loop : -0.25 (0.28), residues: 524 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP F 132 HIS 0.006 0.001 HIS B 83 PHE 0.055 0.002 PHE A 887 TYR 0.022 0.001 TYR B 58 ARG 0.008 0.000 ARG A 971 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3676 Ramachandran restraints generated. 1838 Oldfield, 0 Emsley, 1838 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3676 Ramachandran restraints generated. 1838 Oldfield, 0 Emsley, 1838 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 184 residues out of total 1674 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 156 time to evaluate : 1.736 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 266 ARG cc_start: 0.7684 (tmm160) cc_final: 0.7296 (tmm160) REVERT: A 602 LEU cc_start: 0.9136 (OUTLIER) cc_final: 0.8914 (mt) REVERT: A 648 GLU cc_start: 0.8180 (tt0) cc_final: 0.7817 (tp30) REVERT: A 713 ASP cc_start: 0.7560 (m-30) cc_final: 0.7091 (m-30) REVERT: A 715 MET cc_start: 0.8214 (mmp) cc_final: 0.7799 (tpp) REVERT: A 728 ASP cc_start: 0.8830 (p0) cc_final: 0.8181 (m-30) REVERT: A 813 TRP cc_start: 0.8942 (OUTLIER) cc_final: 0.7646 (t-100) REVERT: A 825 ARG cc_start: 0.8826 (mtt90) cc_final: 0.8199 (mmm160) REVERT: A 833 LEU cc_start: 0.9198 (OUTLIER) cc_final: 0.8708 (pp) REVERT: A 985 HIS cc_start: 0.9069 (p-80) cc_final: 0.8727 (p90) REVERT: B 35 LEU cc_start: 0.9567 (mt) cc_final: 0.8961 (pp) REVERT: B 69 ASN cc_start: 0.8442 (m110) cc_final: 0.8218 (p0) REVERT: B 72 ARG cc_start: 0.9086 (mtt180) cc_final: 0.8811 (mtt90) REVERT: B 93 GLU cc_start: 0.8852 (OUTLIER) cc_final: 0.8497 (tt0) REVERT: C 63 SER cc_start: 0.9133 (t) cc_final: 0.8931 (p) REVERT: C 83 LEU cc_start: 0.8813 (tp) cc_final: 0.8431 (mt) REVERT: C 115 SER cc_start: 0.8162 (t) cc_final: 0.7608 (p) REVERT: D 18 VAL cc_start: 0.8941 (OUTLIER) cc_final: 0.8710 (m) REVERT: E 100 LYS cc_start: 0.9272 (mmmt) cc_final: 0.9040 (mmmt) REVERT: E 124 PHE cc_start: 0.8482 (m-10) cc_final: 0.8097 (m-10) REVERT: E 316 PHE cc_start: 0.8691 (m-80) cc_final: 0.8468 (m-10) REVERT: E 333 ASP cc_start: 0.9087 (t70) cc_final: 0.8651 (p0) REVERT: F 107 PHE cc_start: 0.9346 (m-80) cc_final: 0.8849 (m-80) REVERT: F 108 GLU cc_start: 0.9606 (OUTLIER) cc_final: 0.9376 (mp0) REVERT: F 113 PHE cc_start: 0.9430 (t80) cc_final: 0.9172 (m-80) REVERT: F 117 MET cc_start: 0.4976 (mtm) cc_final: 0.4692 (ptp) REVERT: F 123 LYS cc_start: 0.8921 (tttt) cc_final: 0.8639 (tppt) REVERT: F 129 LYS cc_start: 0.8542 (mmtt) cc_final: 0.8240 (mmtp) REVERT: F 133 GLU cc_start: 0.7874 (mt-10) cc_final: 0.7648 (pt0) REVERT: F 146 LYS cc_start: 0.8134 (tptt) cc_final: 0.7873 (tptt) REVERT: F 230 LYS cc_start: 0.9442 (OUTLIER) cc_final: 0.9240 (tptt) REVERT: F 233 PHE cc_start: 0.9166 (m-80) cc_final: 0.8930 (t80) REVERT: F 282 ASN cc_start: 0.8442 (m-40) cc_final: 0.8025 (m-40) REVERT: F 312 PHE cc_start: 0.9254 (t80) cc_final: 0.8782 (t80) REVERT: F 332 GLU cc_start: 0.9109 (tt0) cc_final: 0.8854 (pp20) outliers start: 28 outliers final: 17 residues processed: 175 average time/residue: 1.1782 time to fit residues: 230.1846 Evaluate side-chains 174 residues out of total 1674 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 150 time to evaluate : 1.630 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 157 VAL Chi-restraints excluded: chain A residue 304 LEU Chi-restraints excluded: chain A residue 602 LEU Chi-restraints excluded: chain A residue 642 LEU Chi-restraints excluded: chain A residue 729 SER Chi-restraints excluded: chain A residue 813 TRP Chi-restraints excluded: chain A residue 831 VAL Chi-restraints excluded: chain A residue 833 LEU Chi-restraints excluded: chain B residue 93 GLU Chi-restraints excluded: chain C residue 55 THR Chi-restraints excluded: chain C residue 93 SER Chi-restraints excluded: chain D residue 12 THR Chi-restraints excluded: chain D residue 18 VAL Chi-restraints excluded: chain D residue 20 ASP Chi-restraints excluded: chain D residue 27 THR Chi-restraints excluded: chain D residue 114 CYS Chi-restraints excluded: chain D residue 120 VAL Chi-restraints excluded: chain D residue 142 ARG Chi-restraints excluded: chain E residue 107 PHE Chi-restraints excluded: chain E residue 357 VAL Chi-restraints excluded: chain F residue 94 GLU Chi-restraints excluded: chain F residue 108 GLU Chi-restraints excluded: chain F residue 185 ILE Chi-restraints excluded: chain F residue 230 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 183 random chunks: chunk 70 optimal weight: 1.9990 chunk 179 optimal weight: 10.0000 chunk 88 optimal weight: 0.7980 chunk 139 optimal weight: 9.9990 chunk 32 optimal weight: 0.9980 chunk 39 optimal weight: 0.7980 chunk 13 optimal weight: 0.9990 chunk 78 optimal weight: 1.9990 chunk 136 optimal weight: 0.8980 chunk 42 optimal weight: 0.9980 chunk 50 optimal weight: 0.6980 overall best weight: 0.8380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 701 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 292 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4510 r_free = 0.4510 target = 0.162404 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.3629 r_free = 0.3629 target = 0.113872 restraints weight = 41973.669| |-----------------------------------------------------------------------------| r_work (start): 0.3488 rms_B_bonded: 3.62 r_work: 0.3251 rms_B_bonded: 3.72 restraints_weight: 0.5000 r_work (final): 0.3251 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7769 moved from start: 0.3653 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.049 15219 Z= 0.244 Angle : 0.763 16.989 20600 Z= 0.369 Chirality : 0.043 0.242 2367 Planarity : 0.005 0.131 2640 Dihedral : 7.897 164.857 1991 Min Nonbonded Distance : 1.826 Molprobity Statistics. All-atom Clashscore : 11.77 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.80 % Favored : 98.20 % Rotamer: Outliers : 1.79 % Allowed : 14.10 % Favored : 84.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.26 (0.20), residues: 1838 helix: 1.40 (0.15), residues: 1169 sheet: 0.70 (0.41), residues: 146 loop : -0.27 (0.28), residues: 523 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP F 132 HIS 0.006 0.001 HIS B 83 PHE 0.052 0.002 PHE E 360 TYR 0.019 0.001 TYR B 58 ARG 0.024 0.001 ARG A 843 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3676 Ramachandran restraints generated. 1838 Oldfield, 0 Emsley, 1838 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3676 Ramachandran restraints generated. 1838 Oldfield, 0 Emsley, 1838 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 184 residues out of total 1674 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 154 time to evaluate : 1.646 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 266 ARG cc_start: 0.7743 (tmm160) cc_final: 0.7371 (tmm160) REVERT: A 280 MET cc_start: 0.9189 (mtm) cc_final: 0.8910 (mtm) REVERT: A 602 LEU cc_start: 0.9121 (OUTLIER) cc_final: 0.8867 (mt) REVERT: A 648 GLU cc_start: 0.8203 (tt0) cc_final: 0.7828 (tp30) REVERT: A 712 MET cc_start: 0.8125 (pmm) cc_final: 0.7721 (ppp) REVERT: A 713 ASP cc_start: 0.7522 (m-30) cc_final: 0.6888 (m-30) REVERT: A 715 MET cc_start: 0.8145 (mmp) cc_final: 0.7722 (tpp) REVERT: A 728 ASP cc_start: 0.8924 (p0) cc_final: 0.8446 (m-30) REVERT: A 810 MET cc_start: 0.9115 (mmm) cc_final: 0.8782 (mpm) REVERT: A 813 TRP cc_start: 0.8836 (OUTLIER) cc_final: 0.7590 (t-100) REVERT: A 825 ARG cc_start: 0.8828 (mtt90) cc_final: 0.8206 (mmm160) REVERT: A 833 LEU cc_start: 0.9203 (OUTLIER) cc_final: 0.8827 (pp) REVERT: A 843 ARG cc_start: 0.9391 (mmp80) cc_final: 0.8552 (ppt170) REVERT: A 985 HIS cc_start: 0.9042 (p-80) cc_final: 0.8698 (p90) REVERT: B 69 ASN cc_start: 0.8582 (m110) cc_final: 0.7555 (p0) REVERT: B 72 ARG cc_start: 0.9069 (mtt180) cc_final: 0.8838 (mtt180) REVERT: B 93 GLU cc_start: 0.8868 (OUTLIER) cc_final: 0.8535 (tt0) REVERT: C 63 SER cc_start: 0.9144 (t) cc_final: 0.8937 (p) REVERT: C 83 LEU cc_start: 0.8795 (tp) cc_final: 0.8425 (mt) REVERT: C 115 SER cc_start: 0.8198 (t) cc_final: 0.7615 (p) REVERT: D 18 VAL cc_start: 0.8946 (OUTLIER) cc_final: 0.8696 (m) REVERT: E 100 LYS cc_start: 0.9293 (mmmt) cc_final: 0.9063 (mmmt) REVERT: E 124 PHE cc_start: 0.8488 (m-10) cc_final: 0.8074 (m-10) REVERT: E 316 PHE cc_start: 0.8753 (m-80) cc_final: 0.8531 (m-10) REVERT: E 333 ASP cc_start: 0.9118 (t70) cc_final: 0.8684 (p0) REVERT: F 107 PHE cc_start: 0.9341 (m-80) cc_final: 0.8844 (m-80) REVERT: F 108 GLU cc_start: 0.9615 (OUTLIER) cc_final: 0.9389 (mp0) REVERT: F 113 PHE cc_start: 0.9444 (t80) cc_final: 0.9193 (m-80) REVERT: F 117 MET cc_start: 0.5035 (mtm) cc_final: 0.4757 (ptp) REVERT: F 123 LYS cc_start: 0.8944 (tttt) cc_final: 0.8647 (tppt) REVERT: F 129 LYS cc_start: 0.8531 (mmtt) cc_final: 0.8259 (mmtt) REVERT: F 133 GLU cc_start: 0.7887 (mt-10) cc_final: 0.7671 (pt0) REVERT: F 146 LYS cc_start: 0.8144 (tptt) cc_final: 0.7873 (tptt) REVERT: F 230 LYS cc_start: 0.9436 (OUTLIER) cc_final: 0.9208 (tptt) REVERT: F 233 PHE cc_start: 0.9203 (m-80) cc_final: 0.8962 (t80) REVERT: F 282 ASN cc_start: 0.8582 (m-40) cc_final: 0.8180 (m-40) REVERT: F 312 PHE cc_start: 0.9276 (t80) cc_final: 0.8817 (t80) REVERT: F 332 GLU cc_start: 0.9123 (tt0) cc_final: 0.8863 (pp20) outliers start: 30 outliers final: 19 residues processed: 174 average time/residue: 1.1750 time to fit residues: 228.0997 Evaluate side-chains 175 residues out of total 1674 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 149 time to evaluate : 1.591 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 157 VAL Chi-restraints excluded: chain A residue 304 LEU Chi-restraints excluded: chain A residue 602 LEU Chi-restraints excluded: chain A residue 628 VAL Chi-restraints excluded: chain A residue 642 LEU Chi-restraints excluded: chain A residue 729 SER Chi-restraints excluded: chain A residue 813 TRP Chi-restraints excluded: chain A residue 831 VAL Chi-restraints excluded: chain A residue 833 LEU Chi-restraints excluded: chain B residue 93 GLU Chi-restraints excluded: chain C residue 55 THR Chi-restraints excluded: chain C residue 93 SER Chi-restraints excluded: chain D residue 12 THR Chi-restraints excluded: chain D residue 18 VAL Chi-restraints excluded: chain D residue 20 ASP Chi-restraints excluded: chain D residue 27 THR Chi-restraints excluded: chain D residue 114 CYS Chi-restraints excluded: chain D residue 120 VAL Chi-restraints excluded: chain D residue 137 THR Chi-restraints excluded: chain D residue 142 ARG Chi-restraints excluded: chain E residue 107 PHE Chi-restraints excluded: chain E residue 202 THR Chi-restraints excluded: chain E residue 357 VAL Chi-restraints excluded: chain F residue 94 GLU Chi-restraints excluded: chain F residue 108 GLU Chi-restraints excluded: chain F residue 230 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 183 random chunks: chunk 128 optimal weight: 0.8980 chunk 4 optimal weight: 2.9990 chunk 98 optimal weight: 0.9980 chunk 93 optimal weight: 0.9990 chunk 107 optimal weight: 4.9990 chunk 84 optimal weight: 0.0570 chunk 181 optimal weight: 0.9990 chunk 138 optimal weight: 0.2980 chunk 77 optimal weight: 5.9990 chunk 76 optimal weight: 0.8980 chunk 0 optimal weight: 1.9990 overall best weight: 0.6298 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 701 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4513 r_free = 0.4513 target = 0.158702 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 73)----------------| | r_work = 0.3629 r_free = 0.3629 target = 0.109929 restraints weight = 42314.087| |-----------------------------------------------------------------------------| r_work (start): 0.3490 rms_B_bonded: 3.71 r_work: 0.3238 rms_B_bonded: 3.60 restraints_weight: 0.5000 r_work (final): 0.3238 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7827 moved from start: 0.3796 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.056 15219 Z= 0.219 Angle : 0.777 18.630 20600 Z= 0.377 Chirality : 0.044 0.272 2367 Planarity : 0.005 0.095 2640 Dihedral : 7.860 164.599 1991 Min Nonbonded Distance : 1.862 Molprobity Statistics. All-atom Clashscore : 11.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.69 % Favored : 98.31 % Rotamer: Outliers : 1.85 % Allowed : 14.28 % Favored : 83.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.24 (0.20), residues: 1838 helix: 1.38 (0.15), residues: 1172 sheet: 0.69 (0.41), residues: 146 loop : -0.28 (0.28), residues: 520 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP F 132 HIS 0.007 0.001 HIS B 83 PHE 0.054 0.002 PHE A 973 TYR 0.030 0.001 TYR A 697 ARG 0.021 0.001 ARG A 843 =============================================================================== Job complete usr+sys time: 11902.11 seconds wall clock time: 211 minutes 14.72 seconds (12674.72 seconds total)