Starting phenix.real_space_refine on Sat Aug 23 10:45:54 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8wm4_37640/08_2025/8wm4_37640_neut.cif Found real_map, /net/cci-nas-00/data/ceres_data/8wm4_37640/08_2025/8wm4_37640.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.93 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8wm4_37640/08_2025/8wm4_37640.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8wm4_37640/08_2025/8wm4_37640.map" model { file = "/net/cci-nas-00/data/ceres_data/8wm4_37640/08_2025/8wm4_37640_neut.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8wm4_37640/08_2025/8wm4_37640_neut.cif" } resolution = 2.93 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.025 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 6 Type Number sf(0) Gaussians Zn 4 6.06 5 P 38 5.49 5 S 53 5.16 5 C 7151 2.51 5 N 2037 2.21 5 O 2247 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 4 residue(s): 0.01s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 11530 Number of models: 1 Model: "" Number of chains: 3 Chain: "A" Number of atoms: 10722 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1331, 10722 Classifications: {'peptide': 1331} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 75, 'TRANS': 1255} Chain breaks: 11 Unresolved non-hydrogen bonds: 17 Unresolved non-hydrogen angles: 21 Unresolved non-hydrogen dihedrals: 13 Planarities with less than four sites: {'GLU:plan': 2, 'ASP:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 16 Chain: "R" Number of atoms: 804 Number of conformers: 1 Conformer: "" Number of residues, atoms: 38, 804 Classifications: {'RNA': 38} Modifications used: {'rna2p_pur': 12, 'rna2p_pyr': 9, 'rna3p_pur': 5, 'rna3p_pyr': 12} Link IDs: {'rna2p': 21, 'rna3p': 16} Chain: "A" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Unusual residues: {' ZN': 4} Classifications: {'undetermined': 4} Link IDs: {None: 3} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 704 SG CYS A 86 38.454 69.978 17.430 1.00163.97 S ATOM 950 SG CYS A 115 37.638 71.529 14.053 1.00166.94 S ATOM 1012 SG CYS A 123 35.076 71.742 16.908 1.00160.83 S ATOM 1036 SG CYS A 126 38.245 73.748 16.992 1.00162.01 S ATOM 3123 SG CYS A 463 47.884 48.549 43.963 1.00141.67 S ATOM 3221 SG CYS A 477 45.686 49.972 40.258 1.00100.77 S ATOM 5038 SG CYS A 706 59.479 38.249 68.581 1.00153.32 S ATOM 5053 SG CYS A 708 56.771 35.686 69.491 1.00124.76 S ATOM 5075 SG CYS A 711 55.779 39.247 68.454 1.00109.54 S ATOM 6938 SG CYS A 965 54.096 40.179 107.956 1.00 57.21 S ATOM 8561 SG CYS A1312 56.829 40.755 105.371 1.00112.45 S ATOM 8624 SG CYS A1342 55.453 37.220 106.081 1.00 60.94 S ATOM 8642 SG CYS A1345 53.393 39.494 104.170 1.00 93.73 S Time building chain proxies: 2.24, per 1000 atoms: 0.19 Number of scatterers: 11530 At special positions: 0 Unit cell: (78.2, 101.15, 171.7, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) Zn 4 29.99 S 53 16.00 P 38 15.00 O 2247 8.00 N 2037 7.00 C 7151 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: 0.62 Conformation dependent library (CDL) restraints added in 364.6 milliseconds Enol-peptide restraints added in 476.8 nanoseconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN A1701 " pdb="ZN ZN A1701 " - pdb=" SG CYS A 126 " pdb="ZN ZN A1701 " - pdb=" SG CYS A 115 " pdb="ZN ZN A1701 " - pdb=" SG CYS A 86 " pdb="ZN ZN A1701 " - pdb=" SG CYS A 123 " pdb=" ZN A1702 " pdb="ZN ZN A1702 " - pdb=" SG CYS A 477 " pdb="ZN ZN A1702 " - pdb=" SG CYS A 463 " pdb=" ZN A1703 " pdb="ZN ZN A1703 " - pdb=" ND1 HIS A 703 " pdb="ZN ZN A1703 " - pdb=" SG CYS A 711 " pdb="ZN ZN A1703 " - pdb=" SG CYS A 708 " pdb="ZN ZN A1703 " - pdb=" SG CYS A 706 " pdb=" ZN A1704 " pdb="ZN ZN A1704 " - pdb=" SG CYS A1342 " pdb="ZN ZN A1704 " - pdb=" SG CYS A1345 " pdb="ZN ZN A1704 " - pdb=" SG CYS A 965 " pdb="ZN ZN A1704 " - pdb=" SG CYS A1312 " Number of angles added : 15 2614 Ramachandran restraints generated. 1307 Oldfield, 0 Emsley, 1307 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2468 Finding SS restraints... Secondary structure from input PDB file: 38 helices and 19 sheets defined 28.9% alpha, 15.7% beta 0 base pairs and 8 stacking pairs defined. Time for finding SS restraints: 1.03 Creating SS restraints... Processing helix chain 'A' and resid 30 through 36 Processing helix chain 'A' and resid 37 through 39 No H-bonds generated for 'chain 'A' and resid 37 through 39' Processing helix chain 'A' and resid 57 through 76 removed outlier: 4.282A pdb=" N LEU A 61 " --> pdb=" O THR A 57 " (cutoff:3.500A) Processing helix chain 'A' and resid 123 through 130 Processing helix chain 'A' and resid 163 through 168 removed outlier: 3.808A pdb=" N ILE A 167 " --> pdb=" O GLY A 163 " (cutoff:3.500A) Processing helix chain 'A' and resid 210 through 225 removed outlier: 4.255A pdb=" N ALA A 214 " --> pdb=" O VAL A 210 " (cutoff:3.500A) removed outlier: 4.194A pdb=" N ARG A 215 " --> pdb=" O SER A 211 " (cutoff:3.500A) Processing helix chain 'A' and resid 261 through 276 Processing helix chain 'A' and resid 281 through 292 Processing helix chain 'A' and resid 293 through 295 No H-bonds generated for 'chain 'A' and resid 293 through 295' Processing helix chain 'A' and resid 296 through 301 removed outlier: 3.864A pdb=" N VAL A 299 " --> pdb=" O SER A 296 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ALA A 300 " --> pdb=" O LYS A 297 " (cutoff:3.500A) Processing helix chain 'A' and resid 328 through 338 Processing helix chain 'A' and resid 340 through 344 removed outlier: 3.681A pdb=" N LYS A 343 " --> pdb=" O LYS A 340 " (cutoff:3.500A) removed outlier: 4.608A pdb=" N ASN A 344 " --> pdb=" O GLU A 341 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 340 through 344' Processing helix chain 'A' and resid 345 through 364 Processing helix chain 'A' and resid 443 through 460 removed outlier: 3.835A pdb=" N VAL A 447 " --> pdb=" O PRO A 443 " (cutoff:3.500A) Processing helix chain 'A' and resid 474 through 481 Processing helix chain 'A' and resid 542 through 555 Processing helix chain 'A' and resid 584 through 595 Processing helix chain 'A' and resid 596 through 598 No H-bonds generated for 'chain 'A' and resid 596 through 598' Processing helix chain 'A' and resid 599 through 610 removed outlier: 4.033A pdb=" N LYS A 608 " --> pdb=" O GLU A 604 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N ARG A 609 " --> pdb=" O GLU A 605 " (cutoff:3.500A) Processing helix chain 'A' and resid 642 through 648 Processing helix chain 'A' and resid 675 through 691 Processing helix chain 'A' and resid 708 through 715 Processing helix chain 'A' and resid 780 through 785 Processing helix chain 'A' and resid 785 through 801 Processing helix chain 'A' and resid 829 through 833 Processing helix chain 'A' and resid 946 through 962 removed outlier: 4.032A pdb=" N LEU A 950 " --> pdb=" O PRO A 946 " (cutoff:3.500A) Processing helix chain 'A' and resid 1233 through 1247 Processing helix chain 'A' and resid 1300 through 1305 removed outlier: 3.695A pdb=" N MET A1305 " --> pdb=" O GLY A1302 " (cutoff:3.500A) Processing helix chain 'A' and resid 1342 through 1349 Processing helix chain 'A' and resid 1395 through 1400 removed outlier: 4.123A pdb=" N SER A1399 " --> pdb=" O ARG A1395 " (cutoff:3.500A) Processing helix chain 'A' and resid 1420 through 1426 removed outlier: 3.972A pdb=" N ASP A1426 " --> pdb=" O LYS A1422 " (cutoff:3.500A) Processing helix chain 'A' and resid 1464 through 1477 Processing helix chain 'A' and resid 1488 through 1492 Processing helix chain 'A' and resid 1518 through 1534 Processing helix chain 'A' and resid 1538 through 1548 removed outlier: 3.778A pdb=" N GLU A1542 " --> pdb=" O LEU A1538 " (cutoff:3.500A) Processing helix chain 'A' and resid 1565 through 1569 removed outlier: 4.206A pdb=" N ASP A1568 " --> pdb=" O ARG A1565 " (cutoff:3.500A) Processing helix chain 'A' and resid 1575 through 1581 removed outlier: 3.956A pdb=" N ASP A1581 " --> pdb=" O GLU A1577 " (cutoff:3.500A) Processing helix chain 'A' and resid 1588 through 1593 Processing sheet with id=AA1, first strand: chain 'A' and resid 199 through 202 Processing sheet with id=AA2, first strand: chain 'A' and resid 16 through 17 removed outlier: 3.769A pdb=" N TYR A 190 " --> pdb=" O MET A 17 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N ASP A 185 " --> pdb=" O ARG A 175 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 41 through 44 Processing sheet with id=AA4, first strand: chain 'A' and resid 149 through 150 removed outlier: 3.518A pdb=" N HIS A 149 " --> pdb=" O THR A 205 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 483 through 485 removed outlier: 6.600A pdb=" N GLU A 403 " --> pdb=" O THR A 579 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N THR A 579 " --> pdb=" O GLU A 403 " (cutoff:3.500A) removed outlier: 6.678A pdb=" N VAL A 405 " --> pdb=" O TYR A 577 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N TYR A 577 " --> pdb=" O VAL A 405 " (cutoff:3.500A) removed outlier: 6.605A pdb=" N CYS A 407 " --> pdb=" O ALA A 575 " (cutoff:3.500A) removed outlier: 4.302A pdb=" N ALA A 575 " --> pdb=" O CYS A 407 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 441 through 442 Processing sheet with id=AA7, first strand: chain 'A' and resid 497 through 501 removed outlier: 3.921A pdb=" N GLU A 497 " --> pdb=" O VAL A 521 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL A 521 " --> pdb=" O GLU A 497 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N PHE A 517 " --> pdb=" O ARG A 501 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 659 through 664 removed outlier: 3.746A pdb=" N GLU A 667 " --> pdb=" O GLU A 664 " (cutoff:3.500A) removed outlier: 7.181A pdb=" N CYS A 672 " --> pdb=" O PHE A 730 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N PHE A 730 " --> pdb=" O CYS A 672 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 659 through 664 removed outlier: 3.746A pdb=" N GLU A 667 " --> pdb=" O GLU A 664 " (cutoff:3.500A) removed outlier: 7.181A pdb=" N CYS A 672 " --> pdb=" O PHE A 730 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N PHE A 730 " --> pdb=" O CYS A 672 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N SER A 819 " --> pdb=" O GLU A 633 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 692 through 693 Processing sheet with id=AB2, first strand: chain 'A' and resid 739 through 741 Processing sheet with id=AB3, first strand: chain 'A' and resid 861 through 862 Processing sheet with id=AB4, first strand: chain 'A' and resid 866 through 867 Processing sheet with id=AB5, first strand: chain 'A' and resid 944 through 945 Processing sheet with id=AB6, first strand: chain 'A' and resid 944 through 945 removed outlier: 5.530A pdb=" N LEU A 891 " --> pdb=" O ASN A1462 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N LYS A 898 " --> pdb=" O VAL A1500 " (cutoff:3.500A) removed outlier: 5.541A pdb=" N VAL A1500 " --> pdb=" O LYS A 898 " (cutoff:3.500A) removed outlier: 7.333A pdb=" N ILE A 900 " --> pdb=" O ILE A1498 " (cutoff:3.500A) removed outlier: 5.714A pdb=" N ILE A1498 " --> pdb=" O ILE A 900 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'A' and resid 908 through 909 removed outlier: 3.773A pdb=" N ALA A 935 " --> pdb=" O ASP A 909 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'A' and resid 976 through 978 Processing sheet with id=AB9, first strand: chain 'A' and resid 1276 through 1280 removed outlier: 6.798A pdb=" N TYR A1276 " --> pdb=" O ILE A1287 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N ILE A1287 " --> pdb=" O TYR A1276 " (cutoff:3.500A) removed outlier: 5.334A pdb=" N LYS A1278 " --> pdb=" O GLU A1285 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'A' and resid 1386 through 1387 342 hydrogen bonds defined for protein. 948 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 8 stacking parallelities Total time for adding SS restraints: 1.56 Time building geometry restraints manager: 0.86 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: 2883 1.33 - 1.46: 2714 1.46 - 1.58: 6120 1.58 - 1.70: 75 1.70 - 1.83: 76 Bond restraints: 11868 Sorted by residual: bond pdb=" N PRO A1253 " pdb=" CD PRO A1253 " ideal model delta sigma weight residual 1.473 1.524 -0.051 1.40e-02 5.10e+03 1.32e+01 bond pdb=" N VAL A1011 " pdb=" CA VAL A1011 " ideal model delta sigma weight residual 1.462 1.490 -0.028 8.70e-03 1.32e+04 1.05e+01 bond pdb=" N VAL A 817 " pdb=" CA VAL A 817 " ideal model delta sigma weight residual 1.459 1.492 -0.033 1.15e-02 7.56e+03 8.19e+00 bond pdb=" N GLU A1227 " pdb=" CA GLU A1227 " ideal model delta sigma weight residual 1.455 1.490 -0.035 1.27e-02 6.20e+03 7.66e+00 bond pdb=" N ASP A 160 " pdb=" CA ASP A 160 " ideal model delta sigma weight residual 1.454 1.489 -0.035 1.27e-02 6.20e+03 7.59e+00 ... (remaining 11863 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.74: 15873 2.74 - 5.47: 240 5.47 - 8.21: 38 8.21 - 10.95: 11 10.95 - 13.68: 5 Bond angle restraints: 16167 Sorted by residual: angle pdb=" CB LYS A 216 " pdb=" CG LYS A 216 " pdb=" CD LYS A 216 " ideal model delta sigma weight residual 111.30 124.30 -13.00 2.30e+00 1.89e-01 3.20e+01 angle pdb=" CB LYS A 297 " pdb=" CG LYS A 297 " pdb=" CD LYS A 297 " ideal model delta sigma weight residual 111.30 123.80 -12.50 2.30e+00 1.89e-01 2.95e+01 angle pdb=" N ASP A1298 " pdb=" CA ASP A1298 " pdb=" C ASP A1298 " ideal model delta sigma weight residual 113.97 107.10 6.87 1.28e+00 6.10e-01 2.88e+01 angle pdb=" CA TRP A1180 " pdb=" CB TRP A1180 " pdb=" CG TRP A1180 " ideal model delta sigma weight residual 113.60 122.66 -9.06 1.90e+00 2.77e-01 2.27e+01 angle pdb=" CA ILE A1236 " pdb=" CB ILE A1236 " pdb=" CG1 ILE A1236 " ideal model delta sigma weight residual 110.40 118.43 -8.03 1.70e+00 3.46e-01 2.23e+01 ... (remaining 16162 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.87: 6236 17.87 - 35.75: 739 35.75 - 53.62: 195 53.62 - 71.50: 64 71.50 - 89.37: 21 Dihedral angle restraints: 7255 sinusoidal: 3430 harmonic: 3825 Sorted by residual: dihedral pdb=" CA TYR A1208 " pdb=" C TYR A1208 " pdb=" N TYR A1209 " pdb=" CA TYR A1209 " ideal model delta harmonic sigma weight residual 180.00 154.12 25.88 0 5.00e+00 4.00e-02 2.68e+01 dihedral pdb=" CA THR A1217 " pdb=" C THR A1217 " pdb=" N PHE A1218 " pdb=" CA PHE A1218 " ideal model delta harmonic sigma weight residual -180.00 -160.25 -19.75 0 5.00e+00 4.00e-02 1.56e+01 dihedral pdb=" CA PRO A 198 " pdb=" C PRO A 198 " pdb=" N ARG A 199 " pdb=" CA ARG A 199 " ideal model delta harmonic sigma weight residual -180.00 -161.02 -18.98 0 5.00e+00 4.00e-02 1.44e+01 ... (remaining 7252 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.067: 1486 0.067 - 0.134: 212 0.134 - 0.201: 21 0.201 - 0.268: 3 0.268 - 0.335: 5 Chirality restraints: 1727 Sorted by residual: chirality pdb=" CA ARG A 535 " pdb=" N ARG A 535 " pdb=" C ARG A 535 " pdb=" CB ARG A 535 " both_signs ideal model delta sigma weight residual False 2.51 2.85 -0.34 2.00e-01 2.50e+01 2.81e+00 chirality pdb=" CA MET A1211 " pdb=" N MET A1211 " pdb=" C MET A1211 " pdb=" CB MET A1211 " both_signs ideal model delta sigma weight residual False 2.51 2.82 -0.31 2.00e-01 2.50e+01 2.46e+00 chirality pdb=" CA LYS A1223 " pdb=" N LYS A1223 " pdb=" C LYS A1223 " pdb=" CB LYS A1223 " both_signs ideal model delta sigma weight residual False 2.51 2.82 -0.31 2.00e-01 2.50e+01 2.45e+00 ... (remaining 1724 not shown) Planarity restraints: 1963 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TRP A 20 " 0.018 2.00e-02 2.50e+03 2.39e-02 1.42e+01 pdb=" CG TRP A 20 " -0.063 2.00e-02 2.50e+03 pdb=" CD1 TRP A 20 " 0.034 2.00e-02 2.50e+03 pdb=" CD2 TRP A 20 " 0.002 2.00e-02 2.50e+03 pdb=" NE1 TRP A 20 " -0.004 2.00e-02 2.50e+03 pdb=" CE2 TRP A 20 " -0.001 2.00e-02 2.50e+03 pdb=" CE3 TRP A 20 " 0.014 2.00e-02 2.50e+03 pdb=" CZ2 TRP A 20 " 0.000 2.00e-02 2.50e+03 pdb=" CZ3 TRP A 20 " -0.000 2.00e-02 2.50e+03 pdb=" CH2 TRP A 20 " -0.001 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C SER A1439 " -0.051 5.00e-02 4.00e+02 7.80e-02 9.74e+00 pdb=" N PRO A1440 " 0.135 5.00e-02 4.00e+02 pdb=" CA PRO A1440 " -0.042 5.00e-02 4.00e+02 pdb=" CD PRO A1440 " -0.042 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CG GLU A 350 " -0.015 2.00e-02 2.50e+03 3.00e-02 9.02e+00 pdb=" CD GLU A 350 " 0.052 2.00e-02 2.50e+03 pdb=" OE1 GLU A 350 " -0.019 2.00e-02 2.50e+03 pdb=" OE2 GLU A 350 " -0.018 2.00e-02 2.50e+03 ... (remaining 1960 not shown) Histogram of nonbonded interaction distances: 2.29 - 2.81: 3100 2.81 - 3.33: 9309 3.33 - 3.86: 18342 3.86 - 4.38: 20769 4.38 - 4.90: 36164 Nonbonded interactions: 87684 Sorted by model distance: nonbonded pdb=" O THR A1185 " pdb=" OH TYR A1214 " model vdw 2.291 3.040 nonbonded pdb=" OE1 GLN A 21 " pdb=" CD2 PHE A 33 " model vdw 2.303 3.340 nonbonded pdb=" OG SER A 154 " pdb=" OP2 U R 0 " model vdw 2.323 3.040 nonbonded pdb=" OH TYR A 863 " pdb=" OP2 A R 29 " model vdw 2.340 3.040 nonbonded pdb=" OD2 ASP A 193 " pdb=" OG1 THR A 195 " model vdw 2.360 3.040 ... (remaining 87679 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.870 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: 0.110 Check model and map are aligned: 0.020 Set scattering table: 0.030 Process input model: 10.330 Find NCS groups from input model: 0.030 Set up NCS constraints: 0.010 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:5.620 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 18.020 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7078 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.057 11882 Z= 0.229 Angle : 0.870 13.682 16182 Z= 0.465 Chirality : 0.050 0.335 1727 Planarity : 0.007 0.078 1963 Dihedral : 17.050 89.371 4787 Min Nonbonded Distance : 2.291 Molprobity Statistics. All-atom Clashscore : 4.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.89 % Favored : 94.11 % Rotamer: Outliers : 0.78 % Allowed : 18.72 % Favored : 80.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -2.05 (0.20), residues: 1307 helix: -0.78 (0.25), residues: 335 sheet: -0.23 (0.35), residues: 190 loop : -2.00 (0.19), residues: 782 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.016 0.001 ARG A 199 TYR 0.038 0.002 TYR A1228 PHE 0.028 0.002 PHE A 197 TRP 0.063 0.002 TRP A 20 HIS 0.005 0.001 HIS A 865 Details of bonding type rmsd covalent geometry : bond 0.00432 (11868) covalent geometry : angle 0.86628 (16167) hydrogen bonds : bond 0.15850 ( 329) hydrogen bonds : angle 6.84900 ( 948) metal coordination : bond 0.00379 ( 14) metal coordination : angle 2.70513 ( 15) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2614 Ramachandran restraints generated. 1307 Oldfield, 0 Emsley, 1307 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2614 Ramachandran restraints generated. 1307 Oldfield, 0 Emsley, 1307 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 115 residues out of total 1158 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 106 time to evaluate : 0.445 Fit side-chains revert: symmetry clash REVERT: A 184 HIS cc_start: 0.6969 (OUTLIER) cc_final: 0.6726 (t-170) REVERT: A 199 ARG cc_start: 0.7057 (ttm110) cc_final: 0.6653 (ttt-90) REVERT: A 236 ARG cc_start: 0.6391 (OUTLIER) cc_final: 0.6124 (ttp-110) REVERT: A 771 MET cc_start: 0.6966 (mmm) cc_final: 0.6710 (mmm) outliers start: 9 outliers final: 4 residues processed: 112 average time/residue: 0.6030 time to fit residues: 72.5153 Evaluate side-chains 93 residues out of total 1158 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 87 time to evaluate : 0.292 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 162 ASP Chi-restraints excluded: chain A residue 184 HIS Chi-restraints excluded: chain A residue 236 ARG Chi-restraints excluded: chain A residue 834 ASN Chi-restraints excluded: chain A residue 1136 ASN Chi-restraints excluded: chain A residue 1156 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 136 random chunks: chunk 98 optimal weight: 7.9990 chunk 107 optimal weight: 2.9990 chunk 10 optimal weight: 9.9990 chunk 66 optimal weight: 5.9990 chunk 130 optimal weight: 3.9990 chunk 124 optimal weight: 0.1980 chunk 103 optimal weight: 5.9990 chunk 77 optimal weight: 2.9990 chunk 122 optimal weight: 0.3980 chunk 91 optimal weight: 0.0470 chunk 55 optimal weight: 1.9990 overall best weight: 1.1282 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 626 HIS A 816 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4639 r_free = 0.4639 target = 0.182938 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.4237 r_free = 0.4237 target = 0.143450 restraints weight = 15567.261| |-----------------------------------------------------------------------------| r_work (start): 0.4197 rms_B_bonded: 2.65 r_work: 0.3984 rms_B_bonded: 3.36 restraints_weight: 0.5000 r_work (final): 0.3984 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7196 moved from start: 0.1220 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 11882 Z= 0.127 Angle : 0.570 6.814 16182 Z= 0.292 Chirality : 0.040 0.195 1727 Planarity : 0.005 0.057 1963 Dihedral : 13.822 85.677 2062 Min Nonbonded Distance : 2.517 Molprobity Statistics. All-atom Clashscore : 4.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.97 % Favored : 94.03 % Rotamer: Outliers : 1.99 % Allowed : 19.24 % Favored : 78.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -1.24 (0.21), residues: 1307 helix: 0.55 (0.29), residues: 328 sheet: 0.00 (0.35), residues: 195 loop : -1.74 (0.19), residues: 784 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG A 199 TYR 0.015 0.001 TYR A 958 PHE 0.013 0.001 PHE A1456 TRP 0.016 0.001 TRP A 20 HIS 0.006 0.001 HIS A 865 Details of bonding type rmsd covalent geometry : bond 0.00299 (11868) covalent geometry : angle 0.56432 (16167) hydrogen bonds : bond 0.03730 ( 329) hydrogen bonds : angle 4.92333 ( 948) metal coordination : bond 0.00494 ( 14) metal coordination : angle 2.65094 ( 15) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2614 Ramachandran restraints generated. 1307 Oldfield, 0 Emsley, 1307 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2614 Ramachandran restraints generated. 1307 Oldfield, 0 Emsley, 1307 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 121 residues out of total 1158 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 98 time to evaluate : 0.384 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 17 MET cc_start: 0.6780 (OUTLIER) cc_final: 0.6464 (mpp) REVERT: A 201 GLU cc_start: 0.5466 (mm-30) cc_final: 0.5223 (mm-30) REVERT: A 236 ARG cc_start: 0.6547 (ttm-80) cc_final: 0.6345 (ttp-110) REVERT: A 538 GLU cc_start: 0.6793 (tt0) cc_final: 0.6090 (mt-10) REVERT: A 692 MET cc_start: 0.5107 (mmm) cc_final: 0.4413 (tmm) REVERT: A 827 LYS cc_start: 0.7941 (OUTLIER) cc_final: 0.7544 (mptp) REVERT: A 1162 LYS cc_start: 0.5795 (OUTLIER) cc_final: 0.5475 (mttm) REVERT: A 1403 SER cc_start: 0.8237 (m) cc_final: 0.7780 (t) outliers start: 23 outliers final: 11 residues processed: 116 average time/residue: 0.5502 time to fit residues: 69.0336 Evaluate side-chains 102 residues out of total 1158 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 88 time to evaluate : 0.435 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 17 MET Chi-restraints excluded: chain A residue 192 VAL Chi-restraints excluded: chain A residue 228 LEU Chi-restraints excluded: chain A residue 299 VAL Chi-restraints excluded: chain A residue 400 VAL Chi-restraints excluded: chain A residue 580 LEU Chi-restraints excluded: chain A residue 740 ASP Chi-restraints excluded: chain A residue 827 LYS Chi-restraints excluded: chain A residue 1162 LYS Chi-restraints excluded: chain A residue 1266 VAL Chi-restraints excluded: chain A residue 1275 VAL Chi-restraints excluded: chain A residue 1295 THR Chi-restraints excluded: chain A residue 1472 ILE Chi-restraints excluded: chain A residue 1544 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 136 random chunks: chunk 84 optimal weight: 0.1980 chunk 76 optimal weight: 2.9990 chunk 135 optimal weight: 6.9990 chunk 28 optimal weight: 0.8980 chunk 34 optimal weight: 2.9990 chunk 87 optimal weight: 0.9990 chunk 105 optimal weight: 5.9990 chunk 47 optimal weight: 3.9990 chunk 37 optimal weight: 3.9990 chunk 10 optimal weight: 9.9990 chunk 86 optimal weight: 1.9990 overall best weight: 1.4186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 29 ASN A 816 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4606 r_free = 0.4606 target = 0.179813 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.4190 r_free = 0.4190 target = 0.139667 restraints weight = 15773.538| |-----------------------------------------------------------------------------| r_work (start): 0.4144 rms_B_bonded: 2.80 r_work: 0.3927 rms_B_bonded: 3.40 restraints_weight: 0.5000 r_work (final): 0.3927 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7265 moved from start: 0.1798 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 11882 Z= 0.137 Angle : 0.566 6.972 16182 Z= 0.288 Chirality : 0.040 0.168 1727 Planarity : 0.005 0.049 1963 Dihedral : 13.659 84.935 2049 Min Nonbonded Distance : 2.509 Molprobity Statistics. All-atom Clashscore : 5.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.89 % Favored : 94.11 % Rotamer: Outliers : 2.95 % Allowed : 19.24 % Favored : 77.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.99 (0.22), residues: 1307 helix: 0.96 (0.29), residues: 328 sheet: 0.00 (0.36), residues: 205 loop : -1.64 (0.20), residues: 774 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG A 199 TYR 0.017 0.002 TYR A1228 PHE 0.015 0.002 PHE A1456 TRP 0.020 0.001 TRP A 20 HIS 0.007 0.001 HIS A 865 Details of bonding type rmsd covalent geometry : bond 0.00321 (11868) covalent geometry : angle 0.55883 (16167) hydrogen bonds : bond 0.03871 ( 329) hydrogen bonds : angle 4.75079 ( 948) metal coordination : bond 0.00460 ( 14) metal coordination : angle 2.90127 ( 15) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2614 Ramachandran restraints generated. 1307 Oldfield, 0 Emsley, 1307 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2614 Ramachandran restraints generated. 1307 Oldfield, 0 Emsley, 1307 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 125 residues out of total 1158 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 34 poor density : 91 time to evaluate : 0.319 Fit side-chains REVERT: A 6 LYS cc_start: 0.7723 (mppt) cc_final: 0.7028 (mtpt) REVERT: A 17 MET cc_start: 0.6981 (OUTLIER) cc_final: 0.6659 (mpp) REVERT: A 44 ARG cc_start: 0.7315 (mmm-85) cc_final: 0.6994 (mmt90) REVERT: A 184 HIS cc_start: 0.7339 (OUTLIER) cc_final: 0.7056 (t70) REVERT: A 201 GLU cc_start: 0.5690 (mm-30) cc_final: 0.5438 (mm-30) REVERT: A 236 ARG cc_start: 0.6703 (ttm-80) cc_final: 0.6445 (ttp-110) REVERT: A 538 GLU cc_start: 0.6817 (OUTLIER) cc_final: 0.6208 (mt-10) REVERT: A 827 LYS cc_start: 0.8015 (OUTLIER) cc_final: 0.7613 (mptp) REVERT: A 1395 ARG cc_start: 0.8339 (OUTLIER) cc_final: 0.7211 (mmm160) outliers start: 34 outliers final: 11 residues processed: 117 average time/residue: 0.5558 time to fit residues: 70.3156 Evaluate side-chains 107 residues out of total 1158 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 91 time to evaluate : 0.265 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 17 MET Chi-restraints excluded: chain A residue 184 HIS Chi-restraints excluded: chain A residue 192 VAL Chi-restraints excluded: chain A residue 299 VAL Chi-restraints excluded: chain A residue 400 VAL Chi-restraints excluded: chain A residue 484 THR Chi-restraints excluded: chain A residue 485 VAL Chi-restraints excluded: chain A residue 538 GLU Chi-restraints excluded: chain A residue 657 THR Chi-restraints excluded: chain A residue 740 ASP Chi-restraints excluded: chain A residue 827 LYS Chi-restraints excluded: chain A residue 1266 VAL Chi-restraints excluded: chain A residue 1279 HIS Chi-restraints excluded: chain A residue 1295 THR Chi-restraints excluded: chain A residue 1395 ARG Chi-restraints excluded: chain A residue 1472 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 136 random chunks: chunk 31 optimal weight: 7.9990 chunk 93 optimal weight: 10.0000 chunk 50 optimal weight: 9.9990 chunk 73 optimal weight: 0.9990 chunk 76 optimal weight: 0.0040 chunk 28 optimal weight: 6.9990 chunk 56 optimal weight: 0.7980 chunk 23 optimal weight: 9.9990 chunk 131 optimal weight: 10.0000 chunk 4 optimal weight: 10.0000 chunk 124 optimal weight: 3.9990 overall best weight: 2.5598 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 816 GLN A1452 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4605 r_free = 0.4605 target = 0.177668 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.4161 r_free = 0.4161 target = 0.137637 restraints weight = 16038.699| |-----------------------------------------------------------------------------| r_work (start): 0.4139 rms_B_bonded: 2.70 r_work: 0.3940 rms_B_bonded: 3.28 restraints_weight: 0.5000 r_work (final): 0.3940 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7407 moved from start: 0.2520 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.044 11882 Z= 0.212 Angle : 0.666 8.834 16182 Z= 0.338 Chirality : 0.044 0.238 1727 Planarity : 0.005 0.047 1963 Dihedral : 13.921 84.956 2049 Min Nonbonded Distance : 2.497 Molprobity Statistics. All-atom Clashscore : 7.95 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.19 % Favored : 92.81 % Rotamer: Outliers : 3.73 % Allowed : 19.24 % Favored : 77.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -1.19 (0.22), residues: 1307 helix: 0.75 (0.29), residues: 330 sheet: -0.07 (0.37), residues: 202 loop : -1.78 (0.20), residues: 775 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG A 199 TYR 0.020 0.002 TYR A 934 PHE 0.018 0.002 PHE A 416 TRP 0.025 0.002 TRP A 315 HIS 0.009 0.001 HIS A 865 Details of bonding type rmsd covalent geometry : bond 0.00502 (11868) covalent geometry : angle 0.65669 (16167) hydrogen bonds : bond 0.04623 ( 329) hydrogen bonds : angle 5.02523 ( 948) metal coordination : bond 0.00536 ( 14) metal coordination : angle 3.72093 ( 15) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2614 Ramachandran restraints generated. 1307 Oldfield, 0 Emsley, 1307 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2614 Ramachandran restraints generated. 1307 Oldfield, 0 Emsley, 1307 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 144 residues out of total 1158 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 43 poor density : 101 time to evaluate : 0.278 Fit side-chains revert: symmetry clash REVERT: A 6 LYS cc_start: 0.7643 (OUTLIER) cc_final: 0.6966 (mtpt) REVERT: A 17 MET cc_start: 0.7293 (OUTLIER) cc_final: 0.6954 (mpp) REVERT: A 184 HIS cc_start: 0.7234 (OUTLIER) cc_final: 0.6829 (t70) REVERT: A 201 GLU cc_start: 0.6008 (mm-30) cc_final: 0.5746 (mm-30) REVERT: A 827 LYS cc_start: 0.8143 (OUTLIER) cc_final: 0.7782 (mptp) REVERT: A 1162 LYS cc_start: 0.5842 (OUTLIER) cc_final: 0.5545 (tttm) REVERT: A 1395 ARG cc_start: 0.8338 (OUTLIER) cc_final: 0.7249 (mmm160) REVERT: A 1564 LEU cc_start: 0.7546 (OUTLIER) cc_final: 0.6939 (tp) outliers start: 43 outliers final: 14 residues processed: 131 average time/residue: 0.4994 time to fit residues: 71.1075 Evaluate side-chains 113 residues out of total 1158 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 92 time to evaluate : 0.366 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 LYS Chi-restraints excluded: chain A residue 17 MET Chi-restraints excluded: chain A residue 184 HIS Chi-restraints excluded: chain A residue 192 VAL Chi-restraints excluded: chain A residue 299 VAL Chi-restraints excluded: chain A residue 400 VAL Chi-restraints excluded: chain A residue 429 ASP Chi-restraints excluded: chain A residue 485 VAL Chi-restraints excluded: chain A residue 657 THR Chi-restraints excluded: chain A residue 740 ASP Chi-restraints excluded: chain A residue 822 ILE Chi-restraints excluded: chain A residue 827 LYS Chi-restraints excluded: chain A residue 1162 LYS Chi-restraints excluded: chain A residue 1266 VAL Chi-restraints excluded: chain A residue 1275 VAL Chi-restraints excluded: chain A residue 1279 HIS Chi-restraints excluded: chain A residue 1295 THR Chi-restraints excluded: chain A residue 1395 ARG Chi-restraints excluded: chain A residue 1432 THR Chi-restraints excluded: chain A residue 1544 LEU Chi-restraints excluded: chain A residue 1564 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 136 random chunks: chunk 74 optimal weight: 6.9990 chunk 27 optimal weight: 9.9990 chunk 81 optimal weight: 1.9990 chunk 119 optimal weight: 0.7980 chunk 10 optimal weight: 9.9990 chunk 80 optimal weight: 2.9990 chunk 52 optimal weight: 7.9990 chunk 7 optimal weight: 5.9990 chunk 2 optimal weight: 0.9980 chunk 90 optimal weight: 8.9990 chunk 91 optimal weight: 0.0970 overall best weight: 1.3782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 816 GLN A1186 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4625 r_free = 0.4625 target = 0.179141 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.4185 r_free = 0.4185 target = 0.139222 restraints weight = 16017.721| |-----------------------------------------------------------------------------| r_work (start): 0.4165 rms_B_bonded: 2.80 r_work: 0.3967 rms_B_bonded: 3.31 restraints_weight: 0.5000 r_work (final): 0.3967 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7359 moved from start: 0.2590 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 11882 Z= 0.137 Angle : 0.586 7.444 16182 Z= 0.295 Chirality : 0.041 0.173 1727 Planarity : 0.004 0.044 1963 Dihedral : 13.801 83.629 2049 Min Nonbonded Distance : 2.512 Molprobity Statistics. All-atom Clashscore : 7.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.97 % Favored : 94.03 % Rotamer: Outliers : 2.95 % Allowed : 21.14 % Favored : 75.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -1.04 (0.22), residues: 1307 helix: 1.02 (0.29), residues: 330 sheet: -0.14 (0.36), residues: 212 loop : -1.72 (0.20), residues: 765 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG A 62 TYR 0.013 0.001 TYR A 958 PHE 0.020 0.002 PHE A 517 TRP 0.026 0.002 TRP A 315 HIS 0.007 0.001 HIS A 865 Details of bonding type rmsd covalent geometry : bond 0.00323 (11868) covalent geometry : angle 0.57069 (16167) hydrogen bonds : bond 0.03695 ( 329) hydrogen bonds : angle 4.80820 ( 948) metal coordination : bond 0.00894 ( 14) metal coordination : angle 4.33804 ( 15) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2614 Ramachandran restraints generated. 1307 Oldfield, 0 Emsley, 1307 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2614 Ramachandran restraints generated. 1307 Oldfield, 0 Emsley, 1307 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 129 residues out of total 1158 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 34 poor density : 95 time to evaluate : 0.356 Fit side-chains revert: symmetry clash REVERT: A 6 LYS cc_start: 0.7638 (mppt) cc_final: 0.6944 (mtpt) REVERT: A 184 HIS cc_start: 0.7256 (OUTLIER) cc_final: 0.6842 (t70) REVERT: A 201 GLU cc_start: 0.5991 (mm-30) cc_final: 0.5730 (mm-30) REVERT: A 827 LYS cc_start: 0.8111 (OUTLIER) cc_final: 0.7723 (mptp) REVERT: A 1162 LYS cc_start: 0.5833 (OUTLIER) cc_final: 0.5537 (tttm) REVERT: A 1395 ARG cc_start: 0.8304 (OUTLIER) cc_final: 0.7130 (mmm160) outliers start: 34 outliers final: 16 residues processed: 119 average time/residue: 0.5255 time to fit residues: 67.8956 Evaluate side-chains 105 residues out of total 1158 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 85 time to evaluate : 0.353 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 184 HIS Chi-restraints excluded: chain A residue 192 VAL Chi-restraints excluded: chain A residue 299 VAL Chi-restraints excluded: chain A residue 400 VAL Chi-restraints excluded: chain A residue 429 ASP Chi-restraints excluded: chain A residue 485 VAL Chi-restraints excluded: chain A residue 504 ILE Chi-restraints excluded: chain A residue 816 GLN Chi-restraints excluded: chain A residue 827 LYS Chi-restraints excluded: chain A residue 901 THR Chi-restraints excluded: chain A residue 1162 LYS Chi-restraints excluded: chain A residue 1182 THR Chi-restraints excluded: chain A residue 1214 TYR Chi-restraints excluded: chain A residue 1266 VAL Chi-restraints excluded: chain A residue 1275 VAL Chi-restraints excluded: chain A residue 1279 HIS Chi-restraints excluded: chain A residue 1295 THR Chi-restraints excluded: chain A residue 1395 ARG Chi-restraints excluded: chain A residue 1432 THR Chi-restraints excluded: chain A residue 1544 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 136 random chunks: chunk 25 optimal weight: 0.9990 chunk 14 optimal weight: 0.0870 chunk 119 optimal weight: 1.9990 chunk 111 optimal weight: 4.9990 chunk 2 optimal weight: 0.5980 chunk 53 optimal weight: 4.9990 chunk 112 optimal weight: 3.9990 chunk 72 optimal weight: 0.5980 chunk 10 optimal weight: 9.9990 chunk 109 optimal weight: 2.9990 chunk 114 optimal weight: 6.9990 overall best weight: 0.8562 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 816 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4643 r_free = 0.4643 target = 0.180540 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.4256 r_free = 0.4256 target = 0.142272 restraints weight = 16095.587| |-----------------------------------------------------------------------------| r_work (start): 0.4204 rms_B_bonded: 2.71 r_work: 0.3985 rms_B_bonded: 3.40 restraints_weight: 0.5000 r_work (final): 0.3985 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7324 moved from start: 0.2588 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 11882 Z= 0.110 Angle : 0.555 9.157 16182 Z= 0.279 Chirality : 0.039 0.138 1727 Planarity : 0.004 0.040 1963 Dihedral : 13.728 83.313 2049 Min Nonbonded Distance : 2.501 Molprobity Statistics. All-atom Clashscore : 7.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.89 % Favored : 94.11 % Rotamer: Outliers : 3.38 % Allowed : 20.88 % Favored : 75.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.85 (0.22), residues: 1307 helix: 1.25 (0.30), residues: 330 sheet: -0.05 (0.36), residues: 212 loop : -1.62 (0.20), residues: 765 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG A 199 TYR 0.013 0.001 TYR A 458 PHE 0.018 0.001 PHE A 517 TRP 0.027 0.001 TRP A 20 HIS 0.005 0.001 HIS A 865 Details of bonding type rmsd covalent geometry : bond 0.00256 (11868) covalent geometry : angle 0.54533 (16167) hydrogen bonds : bond 0.03289 ( 329) hydrogen bonds : angle 4.61835 ( 948) metal coordination : bond 0.00573 ( 14) metal coordination : angle 3.45717 ( 15) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2614 Ramachandran restraints generated. 1307 Oldfield, 0 Emsley, 1307 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2614 Ramachandran restraints generated. 1307 Oldfield, 0 Emsley, 1307 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 133 residues out of total 1158 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 39 poor density : 94 time to evaluate : 0.453 Fit side-chains REVERT: A 6 LYS cc_start: 0.7594 (mppt) cc_final: 0.6864 (mtpt) REVERT: A 184 HIS cc_start: 0.7228 (OUTLIER) cc_final: 0.6818 (t70) REVERT: A 201 GLU cc_start: 0.5992 (mm-30) cc_final: 0.5715 (mm-30) REVERT: A 593 LYS cc_start: 0.8556 (tptt) cc_final: 0.7658 (ptpp) REVERT: A 827 LYS cc_start: 0.8083 (OUTLIER) cc_final: 0.7656 (mptp) REVERT: A 1162 LYS cc_start: 0.5808 (OUTLIER) cc_final: 0.5508 (tttm) REVERT: A 1395 ARG cc_start: 0.8271 (OUTLIER) cc_final: 0.7066 (mmm160) outliers start: 39 outliers final: 19 residues processed: 127 average time/residue: 0.5264 time to fit residues: 72.4807 Evaluate side-chains 109 residues out of total 1158 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 86 time to evaluate : 0.436 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 184 HIS Chi-restraints excluded: chain A residue 192 VAL Chi-restraints excluded: chain A residue 299 VAL Chi-restraints excluded: chain A residue 400 VAL Chi-restraints excluded: chain A residue 429 ASP Chi-restraints excluded: chain A residue 457 THR Chi-restraints excluded: chain A residue 484 THR Chi-restraints excluded: chain A residue 485 VAL Chi-restraints excluded: chain A residue 504 ILE Chi-restraints excluded: chain A residue 580 LEU Chi-restraints excluded: chain A residue 657 THR Chi-restraints excluded: chain A residue 740 ASP Chi-restraints excluded: chain A residue 822 ILE Chi-restraints excluded: chain A residue 827 LYS Chi-restraints excluded: chain A residue 901 THR Chi-restraints excluded: chain A residue 1162 LYS Chi-restraints excluded: chain A residue 1182 THR Chi-restraints excluded: chain A residue 1266 VAL Chi-restraints excluded: chain A residue 1275 VAL Chi-restraints excluded: chain A residue 1279 HIS Chi-restraints excluded: chain A residue 1295 THR Chi-restraints excluded: chain A residue 1395 ARG Chi-restraints excluded: chain A residue 1544 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 136 random chunks: chunk 53 optimal weight: 6.9990 chunk 23 optimal weight: 7.9990 chunk 131 optimal weight: 9.9990 chunk 69 optimal weight: 7.9990 chunk 111 optimal weight: 1.9990 chunk 91 optimal weight: 9.9990 chunk 87 optimal weight: 3.9990 chunk 37 optimal weight: 1.9990 chunk 0 optimal weight: 10.0000 chunk 3 optimal weight: 8.9990 chunk 86 optimal weight: 2.9990 overall best weight: 3.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 816 GLN A1247 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4577 r_free = 0.4577 target = 0.174862 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.4177 r_free = 0.4177 target = 0.137255 restraints weight = 16097.362| |-----------------------------------------------------------------------------| r_work (start): 0.4133 rms_B_bonded: 2.59 r_work: 0.3914 rms_B_bonded: 3.13 restraints_weight: 0.5000 r_work: 0.3789 rms_B_bonded: 4.93 restraints_weight: 0.2500 r_work (final): 0.3789 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7558 moved from start: 0.3263 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.079 11882 Z= 0.284 Angle : 0.764 11.423 16182 Z= 0.388 Chirality : 0.048 0.319 1727 Planarity : 0.006 0.054 1963 Dihedral : 14.178 84.180 2049 Min Nonbonded Distance : 2.326 Molprobity Statistics. All-atom Clashscore : 9.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.65 % Favored : 91.35 % Rotamer: Outliers : 3.90 % Allowed : 21.40 % Favored : 74.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -1.47 (0.22), residues: 1307 helix: 0.52 (0.28), residues: 330 sheet: -0.34 (0.36), residues: 212 loop : -1.94 (0.20), residues: 765 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG A 62 TYR 0.027 0.003 TYR A1238 PHE 0.023 0.003 PHE A1534 TRP 0.034 0.003 TRP A 315 HIS 0.010 0.002 HIS A 865 Details of bonding type rmsd covalent geometry : bond 0.00678 (11868) covalent geometry : angle 0.75163 (16167) hydrogen bonds : bond 0.05305 ( 329) hydrogen bonds : angle 5.29695 ( 948) metal coordination : bond 0.00743 ( 14) metal coordination : angle 4.61748 ( 15) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2614 Ramachandran restraints generated. 1307 Oldfield, 0 Emsley, 1307 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2614 Ramachandran restraints generated. 1307 Oldfield, 0 Emsley, 1307 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 137 residues out of total 1158 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 45 poor density : 92 time to evaluate : 0.462 Fit side-chains REVERT: A 6 LYS cc_start: 0.7638 (OUTLIER) cc_final: 0.6909 (mtpt) REVERT: A 184 HIS cc_start: 0.7705 (OUTLIER) cc_final: 0.7260 (t70) REVERT: A 201 GLU cc_start: 0.6309 (mm-30) cc_final: 0.6011 (mm-30) REVERT: A 692 MET cc_start: 0.5218 (mmm) cc_final: 0.4579 (ptt) REVERT: A 827 LYS cc_start: 0.8201 (OUTLIER) cc_final: 0.7939 (mptp) REVERT: A 1162 LYS cc_start: 0.6165 (OUTLIER) cc_final: 0.5848 (tttm) REVERT: A 1395 ARG cc_start: 0.8450 (OUTLIER) cc_final: 0.7320 (mmm160) outliers start: 45 outliers final: 20 residues processed: 128 average time/residue: 0.4766 time to fit residues: 66.2643 Evaluate side-chains 111 residues out of total 1158 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 86 time to evaluate : 0.327 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 LYS Chi-restraints excluded: chain A residue 18 THR Chi-restraints excluded: chain A residue 80 ILE Chi-restraints excluded: chain A residue 184 HIS Chi-restraints excluded: chain A residue 192 VAL Chi-restraints excluded: chain A residue 299 VAL Chi-restraints excluded: chain A residue 400 VAL Chi-restraints excluded: chain A residue 429 ASP Chi-restraints excluded: chain A residue 457 THR Chi-restraints excluded: chain A residue 485 VAL Chi-restraints excluded: chain A residue 504 ILE Chi-restraints excluded: chain A residue 580 LEU Chi-restraints excluded: chain A residue 657 THR Chi-restraints excluded: chain A residue 816 GLN Chi-restraints excluded: chain A residue 822 ILE Chi-restraints excluded: chain A residue 827 LYS Chi-restraints excluded: chain A residue 901 THR Chi-restraints excluded: chain A residue 1162 LYS Chi-restraints excluded: chain A residue 1182 THR Chi-restraints excluded: chain A residue 1266 VAL Chi-restraints excluded: chain A residue 1267 GLU Chi-restraints excluded: chain A residue 1279 HIS Chi-restraints excluded: chain A residue 1295 THR Chi-restraints excluded: chain A residue 1395 ARG Chi-restraints excluded: chain A residue 1544 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 136 random chunks: chunk 1 optimal weight: 0.9990 chunk 109 optimal weight: 3.9990 chunk 41 optimal weight: 1.9990 chunk 17 optimal weight: 2.9990 chunk 56 optimal weight: 0.9980 chunk 37 optimal weight: 0.6980 chunk 71 optimal weight: 3.9990 chunk 88 optimal weight: 7.9990 chunk 70 optimal weight: 0.5980 chunk 72 optimal weight: 0.8980 chunk 130 optimal weight: 0.5980 overall best weight: 0.7580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 816 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4549 r_free = 0.4549 target = 0.176912 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.4127 r_free = 0.4127 target = 0.138079 restraints weight = 15957.967| |-----------------------------------------------------------------------------| r_work (start): 0.4089 rms_B_bonded: 2.75 r_work: 0.3885 rms_B_bonded: 3.43 restraints_weight: 0.5000 r_work (final): 0.3885 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7182 moved from start: 0.3097 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 11882 Z= 0.120 Angle : 0.623 12.335 16182 Z= 0.312 Chirality : 0.041 0.296 1727 Planarity : 0.004 0.056 1963 Dihedral : 13.878 83.268 2049 Min Nonbonded Distance : 2.431 Molprobity Statistics. All-atom Clashscore : 8.35 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.97 % Favored : 95.03 % Rotamer: Outliers : 2.51 % Allowed : 22.88 % Favored : 74.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -1.04 (0.22), residues: 1307 helix: 1.02 (0.29), residues: 330 sheet: -0.13 (0.36), residues: 214 loop : -1.73 (0.20), residues: 763 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG A 62 TYR 0.019 0.001 TYR A1238 PHE 0.020 0.001 PHE A1277 TRP 0.030 0.002 TRP A 315 HIS 0.005 0.001 HIS A 865 Details of bonding type rmsd covalent geometry : bond 0.00282 (11868) covalent geometry : angle 0.61570 (16167) hydrogen bonds : bond 0.03483 ( 329) hydrogen bonds : angle 4.78600 ( 948) metal coordination : bond 0.00519 ( 14) metal coordination : angle 3.17485 ( 15) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2614 Ramachandran restraints generated. 1307 Oldfield, 0 Emsley, 1307 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2614 Ramachandran restraints generated. 1307 Oldfield, 0 Emsley, 1307 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 120 residues out of total 1158 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 91 time to evaluate : 0.284 Fit side-chains REVERT: A 6 LYS cc_start: 0.7557 (mppt) cc_final: 0.6762 (mtpt) REVERT: A 17 MET cc_start: 0.7441 (mpp) cc_final: 0.7144 (mpp) REVERT: A 19 LYS cc_start: 0.6199 (pptt) cc_final: 0.5921 (ptmt) REVERT: A 147 ARG cc_start: 0.6818 (ttm170) cc_final: 0.6135 (mmt90) REVERT: A 184 HIS cc_start: 0.7510 (OUTLIER) cc_final: 0.6995 (t70) REVERT: A 201 GLU cc_start: 0.6068 (mm-30) cc_final: 0.5681 (mm-30) REVERT: A 593 LYS cc_start: 0.8451 (tptt) cc_final: 0.7702 (ptpt) REVERT: A 692 MET cc_start: 0.5050 (mmm) cc_final: 0.4485 (ptt) REVERT: A 827 LYS cc_start: 0.8029 (OUTLIER) cc_final: 0.7678 (mptp) REVERT: A 1162 LYS cc_start: 0.6099 (OUTLIER) cc_final: 0.5784 (tttm) REVERT: A 1395 ARG cc_start: 0.8060 (OUTLIER) cc_final: 0.6604 (mmm160) outliers start: 29 outliers final: 11 residues processed: 109 average time/residue: 0.5186 time to fit residues: 61.1971 Evaluate side-chains 105 residues out of total 1158 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 90 time to evaluate : 0.492 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 184 HIS Chi-restraints excluded: chain A residue 192 VAL Chi-restraints excluded: chain A residue 299 VAL Chi-restraints excluded: chain A residue 457 THR Chi-restraints excluded: chain A residue 504 ILE Chi-restraints excluded: chain A residue 657 THR Chi-restraints excluded: chain A residue 822 ILE Chi-restraints excluded: chain A residue 827 LYS Chi-restraints excluded: chain A residue 901 THR Chi-restraints excluded: chain A residue 1162 LYS Chi-restraints excluded: chain A residue 1266 VAL Chi-restraints excluded: chain A residue 1279 HIS Chi-restraints excluded: chain A residue 1295 THR Chi-restraints excluded: chain A residue 1395 ARG Chi-restraints excluded: chain A residue 1544 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 136 random chunks: chunk 95 optimal weight: 9.9990 chunk 97 optimal weight: 6.9990 chunk 37 optimal weight: 1.9990 chunk 24 optimal weight: 0.0050 chunk 87 optimal weight: 3.9990 chunk 121 optimal weight: 2.9990 chunk 93 optimal weight: 5.9990 chunk 50 optimal weight: 8.9990 chunk 49 optimal weight: 0.9990 chunk 43 optimal weight: 6.9990 chunk 14 optimal weight: 5.9990 overall best weight: 2.0002 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 816 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4569 r_free = 0.4569 target = 0.174536 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.4124 r_free = 0.4124 target = 0.134467 restraints weight = 15858.240| |-----------------------------------------------------------------------------| r_work (start): 0.4094 rms_B_bonded: 2.64 r_work: 0.3915 rms_B_bonded: 3.09 restraints_weight: 0.5000 r_work: 0.3788 rms_B_bonded: 4.89 restraints_weight: 0.2500 r_work (final): 0.3788 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7485 moved from start: 0.3276 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.046 11882 Z= 0.177 Angle : 0.657 9.744 16182 Z= 0.330 Chirality : 0.043 0.295 1727 Planarity : 0.005 0.046 1963 Dihedral : 13.983 83.294 2049 Min Nonbonded Distance : 2.448 Molprobity Statistics. All-atom Clashscore : 8.70 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.42 % Favored : 92.58 % Rotamer: Outliers : 2.43 % Allowed : 22.96 % Favored : 74.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -1.14 (0.22), residues: 1307 helix: 0.91 (0.29), residues: 330 sheet: -0.13 (0.37), residues: 214 loop : -1.80 (0.20), residues: 763 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG A 62 TYR 0.020 0.002 TYR A1238 PHE 0.023 0.002 PHE A 679 TRP 0.037 0.002 TRP A 20 HIS 0.008 0.001 HIS A 865 Details of bonding type rmsd covalent geometry : bond 0.00421 (11868) covalent geometry : angle 0.64842 (16167) hydrogen bonds : bond 0.04088 ( 329) hydrogen bonds : angle 4.94805 ( 948) metal coordination : bond 0.00553 ( 14) metal coordination : angle 3.53714 ( 15) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2614 Ramachandran restraints generated. 1307 Oldfield, 0 Emsley, 1307 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2614 Ramachandran restraints generated. 1307 Oldfield, 0 Emsley, 1307 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 115 residues out of total 1158 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 87 time to evaluate : 0.281 Fit side-chains REVERT: A 6 LYS cc_start: 0.7605 (mppt) cc_final: 0.6828 (mtpt) REVERT: A 147 ARG cc_start: 0.6902 (ttm170) cc_final: 0.6256 (mmt90) REVERT: A 184 HIS cc_start: 0.7690 (OUTLIER) cc_final: 0.7218 (t70) REVERT: A 201 GLU cc_start: 0.6225 (mm-30) cc_final: 0.5850 (mm-30) REVERT: A 692 MET cc_start: 0.5379 (mmm) cc_final: 0.4730 (ptt) REVERT: A 827 LYS cc_start: 0.8150 (OUTLIER) cc_final: 0.7871 (mptp) REVERT: A 1162 LYS cc_start: 0.6069 (OUTLIER) cc_final: 0.5799 (tttm) REVERT: A 1395 ARG cc_start: 0.8378 (OUTLIER) cc_final: 0.7149 (mmm160) outliers start: 28 outliers final: 16 residues processed: 107 average time/residue: 0.6545 time to fit residues: 75.3628 Evaluate side-chains 105 residues out of total 1158 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 85 time to evaluate : 0.417 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 184 HIS Chi-restraints excluded: chain A residue 192 VAL Chi-restraints excluded: chain A residue 299 VAL Chi-restraints excluded: chain A residue 457 THR Chi-restraints excluded: chain A residue 485 VAL Chi-restraints excluded: chain A residue 504 ILE Chi-restraints excluded: chain A residue 516 LEU Chi-restraints excluded: chain A residue 579 THR Chi-restraints excluded: chain A residue 657 THR Chi-restraints excluded: chain A residue 822 ILE Chi-restraints excluded: chain A residue 827 LYS Chi-restraints excluded: chain A residue 901 THR Chi-restraints excluded: chain A residue 1162 LYS Chi-restraints excluded: chain A residue 1182 THR Chi-restraints excluded: chain A residue 1266 VAL Chi-restraints excluded: chain A residue 1279 HIS Chi-restraints excluded: chain A residue 1295 THR Chi-restraints excluded: chain A residue 1395 ARG Chi-restraints excluded: chain A residue 1499 ASP Chi-restraints excluded: chain A residue 1544 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 136 random chunks: chunk 82 optimal weight: 1.9990 chunk 115 optimal weight: 3.9990 chunk 39 optimal weight: 9.9990 chunk 101 optimal weight: 8.9990 chunk 119 optimal weight: 0.6980 chunk 81 optimal weight: 0.8980 chunk 73 optimal weight: 0.7980 chunk 87 optimal weight: 2.9990 chunk 23 optimal weight: 7.9990 chunk 95 optimal weight: 10.0000 chunk 111 optimal weight: 9.9990 overall best weight: 1.4784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 816 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4582 r_free = 0.4582 target = 0.175664 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.4181 r_free = 0.4181 target = 0.137187 restraints weight = 16046.497| |-----------------------------------------------------------------------------| r_work (start): 0.4132 rms_B_bonded: 2.77 r_work: 0.3910 rms_B_bonded: 3.41 restraints_weight: 0.5000 r_work (final): 0.3910 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7388 moved from start: 0.3285 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 11882 Z= 0.147 Angle : 0.637 10.784 16182 Z= 0.320 Chirality : 0.042 0.293 1727 Planarity : 0.005 0.044 1963 Dihedral : 13.931 82.981 2049 Min Nonbonded Distance : 2.467 Molprobity Statistics. All-atom Clashscore : 8.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.35 % Favored : 93.65 % Rotamer: Outliers : 2.34 % Allowed : 22.96 % Favored : 74.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -1.08 (0.22), residues: 1307 helix: 0.99 (0.29), residues: 330 sheet: -0.07 (0.37), residues: 212 loop : -1.78 (0.20), residues: 765 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG A 62 TYR 0.019 0.002 TYR A1238 PHE 0.016 0.002 PHE A1277 TRP 0.040 0.002 TRP A 20 HIS 0.007 0.001 HIS A 865 Details of bonding type rmsd covalent geometry : bond 0.00349 (11868) covalent geometry : angle 0.62978 (16167) hydrogen bonds : bond 0.03704 ( 329) hydrogen bonds : angle 4.84394 ( 948) metal coordination : bond 0.00510 ( 14) metal coordination : angle 3.29047 ( 15) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2614 Ramachandran restraints generated. 1307 Oldfield, 0 Emsley, 1307 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2614 Ramachandran restraints generated. 1307 Oldfield, 0 Emsley, 1307 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 114 residues out of total 1158 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 87 time to evaluate : 0.438 Fit side-chains REVERT: A 6 LYS cc_start: 0.7538 (mppt) cc_final: 0.6839 (mtpt) REVERT: A 147 ARG cc_start: 0.6899 (ttm170) cc_final: 0.6251 (mmt90) REVERT: A 184 HIS cc_start: 0.7374 (OUTLIER) cc_final: 0.6962 (t70) REVERT: A 201 GLU cc_start: 0.6217 (mm-30) cc_final: 0.5872 (mm-30) REVERT: A 692 MET cc_start: 0.5051 (mmm) cc_final: 0.4666 (ptp) REVERT: A 827 LYS cc_start: 0.8145 (OUTLIER) cc_final: 0.7821 (mptp) REVERT: A 1149 HIS cc_start: 0.4549 (OUTLIER) cc_final: 0.3700 (p90) REVERT: A 1162 LYS cc_start: 0.6079 (OUTLIER) cc_final: 0.5778 (mttm) REVERT: A 1395 ARG cc_start: 0.8281 (OUTLIER) cc_final: 0.7017 (mmm160) outliers start: 27 outliers final: 13 residues processed: 107 average time/residue: 0.6665 time to fit residues: 77.0779 Evaluate side-chains 104 residues out of total 1158 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 86 time to evaluate : 0.466 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 184 HIS Chi-restraints excluded: chain A residue 192 VAL Chi-restraints excluded: chain A residue 299 VAL Chi-restraints excluded: chain A residue 457 THR Chi-restraints excluded: chain A residue 504 ILE Chi-restraints excluded: chain A residue 516 LEU Chi-restraints excluded: chain A residue 657 THR Chi-restraints excluded: chain A residue 822 ILE Chi-restraints excluded: chain A residue 827 LYS Chi-restraints excluded: chain A residue 901 THR Chi-restraints excluded: chain A residue 1149 HIS Chi-restraints excluded: chain A residue 1162 LYS Chi-restraints excluded: chain A residue 1182 THR Chi-restraints excluded: chain A residue 1266 VAL Chi-restraints excluded: chain A residue 1279 HIS Chi-restraints excluded: chain A residue 1295 THR Chi-restraints excluded: chain A residue 1395 ARG Chi-restraints excluded: chain A residue 1544 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 136 random chunks: chunk 88 optimal weight: 6.9990 chunk 1 optimal weight: 0.0870 chunk 5 optimal weight: 6.9990 chunk 60 optimal weight: 2.9990 chunk 45 optimal weight: 3.9990 chunk 115 optimal weight: 4.9990 chunk 92 optimal weight: 0.5980 chunk 56 optimal weight: 2.9990 chunk 91 optimal weight: 0.8980 chunk 27 optimal weight: 5.9990 chunk 111 optimal weight: 0.9980 overall best weight: 1.1160 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 816 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4549 r_free = 0.4549 target = 0.176872 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.4062 r_free = 0.4062 target = 0.133874 restraints weight = 15986.173| |-----------------------------------------------------------------------------| r_work (start): 0.4007 rms_B_bonded: 2.97 r_work: 0.3857 rms_B_bonded: 3.45 restraints_weight: 0.5000 r_work (final): 0.3857 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7164 moved from start: 0.3291 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 11882 Z= 0.129 Angle : 0.622 11.472 16182 Z= 0.311 Chirality : 0.041 0.312 1727 Planarity : 0.005 0.097 1963 Dihedral : 13.867 82.694 2049 Min Nonbonded Distance : 2.485 Molprobity Statistics. All-atom Clashscore : 7.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.43 % Favored : 93.57 % Rotamer: Outliers : 2.08 % Allowed : 23.31 % Favored : 74.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.97 (0.23), residues: 1307 helix: 1.12 (0.29), residues: 330 sheet: -0.02 (0.37), residues: 212 loop : -1.72 (0.21), residues: 765 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG A 62 TYR 0.018 0.001 TYR A1238 PHE 0.026 0.001 PHE A 679 TRP 0.039 0.002 TRP A 20 HIS 0.006 0.001 HIS A 865 Details of bonding type rmsd covalent geometry : bond 0.00306 (11868) covalent geometry : angle 0.61572 (16167) hydrogen bonds : bond 0.03461 ( 329) hydrogen bonds : angle 4.72511 ( 948) metal coordination : bond 0.00458 ( 14) metal coordination : angle 3.05434 ( 15) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3790.43 seconds wall clock time: 65 minutes 16.52 seconds (3916.52 seconds total)