Starting phenix.real_space_refine on Fri Mar 14 07:23:24 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7xsu_33435/03_2025/7xsu_33435.cif Found real_map, /net/cci-nas-00/data/ceres_data/7xsu_33435/03_2025/7xsu_33435.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.4 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/7xsu_33435/03_2025/7xsu_33435.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7xsu_33435/03_2025/7xsu_33435.map" model { file = "/net/cci-nas-00/data/ceres_data/7xsu_33435/03_2025/7xsu_33435.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7xsu_33435/03_2025/7xsu_33435.cif" } resolution = 3.4 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.005 sd= 0.083 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians P 2 5.49 5 S 68 5.16 5 C 5929 2.51 5 N 1394 2.21 5 O 1576 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 52 residue(s): 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5624/modules/chem_data/mon_lib" Total number of atoms: 8969 Number of models: 1 Model: "" Number of chains: 3 Chain: "A" Number of atoms: 8247 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1085, 8247 Classifications: {'peptide': 1085} Incomplete info: {'truncation_to_alanine': 111} Link IDs: {'CIS': 1, 'PCIS': 1, 'PTRANS': 24, 'TRANS': 1058} Chain breaks: 6 Unresolved non-hydrogen bonds: 503 Unresolved non-hydrogen angles: 628 Unresolved non-hydrogen dihedrals: 439 Unresolved non-hydrogen chiralities: 22 Planarities with less than four sites: {'GLN:plan1': 4, 'ASP:plan': 7, 'TYR:plan': 8, 'ASN:plan1': 7, 'TRP:plan': 3, 'HIS:plan': 1, 'PHE:plan': 7, 'GLU:plan': 14, 'ARG:plan': 16} Unresolved non-hydrogen planarities: 324 Chain: "B" Number of atoms: 463 Number of conformers: 1 Conformer: "" Number of residues, atoms: 67, 463 Classifications: {'peptide': 67} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'CIS': 1, 'PTRANS': 3, 'TRANS': 62} Unresolved non-hydrogen bonds: 28 Unresolved non-hydrogen angles: 35 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'TYR:plan': 1, 'PHE:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 18 Chain: "A" Number of atoms: 259 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 259 Unusual residues: {'6OU': 6, '9Z9': 1, 'BMA': 1, 'NAG': 5} Classifications: {'undetermined': 13} Link IDs: {None: 12} Unresolved non-hydrogen bonds: 161 Unresolved non-hydrogen angles: 186 Unresolved non-hydrogen dihedrals: 173 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'6OU:plan-1': 6, '6OU:plan-2': 2, '6OU:plan-3': 1} Unresolved non-hydrogen planarities: 24 Time building chain proxies: 6.01, per 1000 atoms: 0.67 Number of scatterers: 8969 At special positions: 0 Unit cell: (135.168, 127.776, 104.544, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 68 16.00 P 2 15.00 O 1576 8.00 N 1394 7.00 C 5929 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=7, symmetry=0 Simple disulfide: pdb=" SG CYS A 281 " - pdb=" SG CYS A 336 " distance=2.02 Simple disulfide: pdb=" SG CYS A 327 " - pdb=" SG CYS A 342 " distance=2.04 Simple disulfide: pdb=" SG CYS A 909 " - pdb=" SG CYS A 918 " distance=2.01 Simple disulfide: pdb=" SG CYS A1730 " - pdb=" SG CYS A1744 " distance=2.03 Simple disulfide: pdb=" SG CYS B 12 " - pdb=" SG CYS B 65 " distance=2.03 Simple disulfide: pdb=" SG CYS B 16 " - pdb=" SG CYS B 37 " distance=2.03 Simple disulfide: pdb=" SG CYS B 27 " - pdb=" SG CYS B 49 " distance=2.04 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: 2.17 Conformation dependent library (CDL) restraints added in 962.7 milliseconds 2272 Ramachandran restraints generated. 1136 Oldfield, 0 Emsley, 1136 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2156 Finding SS restraints... Secondary structure from input PDB file: 57 helices and 3 sheets defined 76.6% alpha, 1.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.94 Creating SS restraints... Processing helix chain 'A' and resid 121 through 130 Processing helix chain 'A' and resid 131 through 150 removed outlier: 4.085A pdb=" N SER A 135 " --> pdb=" O HIS A 131 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N MET A 136 " --> pdb=" O SER A 132 " (cutoff:3.500A) Processing helix chain 'A' and resid 155 through 160 removed outlier: 3.557A pdb=" N TYR A 160 " --> pdb=" O PRO A 156 " (cutoff:3.500A) Processing helix chain 'A' and resid 161 through 181 Processing helix chain 'A' and resid 184 through 189 Processing helix chain 'A' and resid 192 through 210 removed outlier: 3.535A pdb=" N TRP A 196 " --> pdb=" O ASP A 192 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ASP A 198 " --> pdb=" O TRP A 194 " (cutoff:3.500A) Processing helix chain 'A' and resid 219 through 226 removed outlier: 3.538A pdb=" N ARG A 223 " --> pdb=" O ARG A 220 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N VAL A 224 " --> pdb=" O THR A 221 " (cutoff:3.500A) Processing helix chain 'A' and resid 227 through 234 removed outlier: 4.211A pdb=" N ILE A 231 " --> pdb=" O ALA A 227 " (cutoff:3.500A) Processing helix chain 'A' and resid 236 through 251 Processing helix chain 'A' and resid 251 through 274 Processing helix chain 'A' and resid 275 through 279 Processing helix chain 'A' and resid 305 through 311 removed outlier: 3.610A pdb=" N ASP A 311 " --> pdb=" O VAL A 307 " (cutoff:3.500A) Processing helix chain 'A' and resid 312 through 315 Processing helix chain 'A' and resid 358 through 372 Processing helix chain 'A' and resid 374 through 387 removed outlier: 4.114A pdb=" N LEU A 378 " --> pdb=" O CYS A 374 " (cutoff:3.500A) Processing helix chain 'A' and resid 390 through 423 removed outlier: 3.760A pdb=" N PHE A 394 " --> pdb=" O TYR A 390 " (cutoff:3.500A) Processing helix chain 'A' and resid 705 through 717 removed outlier: 3.580A pdb=" N LYS A 712 " --> pdb=" O LYS A 708 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N PHE A 713 " --> pdb=" O GLN A 709 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N VAL A 714 " --> pdb=" O LYS A 710 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ASP A 717 " --> pdb=" O PHE A 713 " (cutoff:3.500A) Processing helix chain 'A' and resid 720 through 737 Processing helix chain 'A' and resid 743 through 772 Processing helix chain 'A' and resid 776 through 779 Processing helix chain 'A' and resid 780 through 798 Processing helix chain 'A' and resid 807 through 821 removed outlier: 3.935A pdb=" N PHE A 811 " --> pdb=" O LEU A 808 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N ARG A 812 " --> pdb=" O ARG A 809 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU A 814 " --> pdb=" O PHE A 811 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N LEU A 819 " --> pdb=" O VAL A 816 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N LYS A 821 " --> pdb=" O LYS A 818 " (cutoff:3.500A) Processing helix chain 'A' and resid 823 through 838 removed outlier: 3.659A pdb=" N VAL A 837 " --> pdb=" O ILE A 833 " (cutoff:3.500A) Processing helix chain 'A' and resid 840 through 869 removed outlier: 4.941A pdb=" N LYS A 864 " --> pdb=" O GLN A 860 " (cutoff:3.500A) removed outlier: 5.312A pdb=" N ASN A 865 " --> pdb=" O LEU A 861 " (cutoff:3.500A) Processing helix chain 'A' and resid 869 through 874 removed outlier: 3.722A pdb=" N ILE A 873 " --> pdb=" O LEU A 869 " (cutoff:3.500A) Processing helix chain 'A' and resid 886 through 900 Processing helix chain 'A' and resid 901 through 914 removed outlier: 4.492A pdb=" N THR A 905 " --> pdb=" O GLU A 901 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N ASP A 908 " --> pdb=" O GLU A 904 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N VAL A 912 " --> pdb=" O ASP A 908 " (cutoff:3.500A) Processing helix chain 'A' and resid 914 through 945 removed outlier: 3.666A pdb=" N CYS A 918 " --> pdb=" O GLY A 914 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LEU A 920 " --> pdb=" O SER A 916 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N PHE A 945 " --> pdb=" O LEU A 941 " (cutoff:3.500A) Processing helix chain 'A' and resid 1191 through 1206 Processing helix chain 'A' and resid 1206 through 1226 removed outlier: 3.756A pdb=" N LEU A1224 " --> pdb=" O SER A1220 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N ALA A1225 " --> pdb=" O SER A1221 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N PHE A1226 " --> pdb=" O GLY A1222 " (cutoff:3.500A) Processing helix chain 'A' and resid 1234 through 1271 removed outlier: 3.554A pdb=" N LEU A1240 " --> pdb=" O THR A1236 " (cutoff:3.500A) removed outlier: 7.091A pdb=" N PHE A1265 " --> pdb=" O VAL A1261 " (cutoff:3.500A) removed outlier: 9.506A pdb=" N LYS A1266 " --> pdb=" O ALA A1262 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N LYS A1267 " --> pdb=" O TYR A1263 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N THR A1270 " --> pdb=" O LYS A1266 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N ASN A1271 " --> pdb=" O LYS A1267 " (cutoff:3.500A) Processing helix chain 'A' and resid 1271 through 1294 Processing helix chain 'A' and resid 1300 through 1307 Processing helix chain 'A' and resid 1310 through 1319 removed outlier: 4.103A pdb=" N ARG A1314 " --> pdb=" O LEU A1310 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N ALA A1315 " --> pdb=" O ARG A1311 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N LEU A1316 " --> pdb=" O PRO A1312 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N SER A1317 " --> pdb=" O LEU A1313 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N ARG A1318 " --> pdb=" O ARG A1314 " (cutoff:3.500A) Processing helix chain 'A' and resid 1319 through 1332 Processing helix chain 'A' and resid 1332 through 1359 removed outlier: 3.597A pdb=" N ASN A1338 " --> pdb=" O PRO A1334 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N VAL A1339 " --> pdb=" O SER A1335 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N PHE A1350 " --> pdb=" O PHE A1346 " (cutoff:3.500A) Processing helix chain 'A' and resid 1382 through 1390 Processing helix chain 'A' and resid 1406 through 1420 Processing helix chain 'A' and resid 1422 through 1432 removed outlier: 3.653A pdb=" N ILE A1426 " --> pdb=" O GLY A1422 " (cutoff:3.500A) Processing helix chain 'A' and resid 1445 through 1447 No H-bonds generated for 'chain 'A' and resid 1445 through 1447' Processing helix chain 'A' and resid 1448 through 1460 removed outlier: 3.625A pdb=" N PHE A1452 " --> pdb=" O MET A1448 " (cutoff:3.500A) Processing helix chain 'A' and resid 1460 through 1482 Processing helix chain 'A' and resid 1518 through 1528 removed outlier: 4.531A pdb=" N THR A1528 " --> pdb=" O PHE A1524 " (cutoff:3.500A) Processing helix chain 'A' and resid 1529 through 1549 removed outlier: 4.218A pdb=" N ASP A1533 " --> pdb=" O LYS A1529 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ILE A1536 " --> pdb=" O PHE A1532 " (cutoff:3.500A) Processing helix chain 'A' and resid 1555 through 1582 removed outlier: 3.883A pdb=" N ASN A1560 " --> pdb=" O PRO A1556 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ALA A1582 " --> pdb=" O ILE A1578 " (cutoff:3.500A) Processing helix chain 'A' and resid 1586 through 1591 removed outlier: 3.890A pdb=" N ASN A1591 " --> pdb=" O TYR A1587 " (cutoff:3.500A) Processing helix chain 'A' and resid 1591 through 1610 removed outlier: 3.613A pdb=" N ILE A1595 " --> pdb=" O ASN A1591 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N VAL A1599 " --> pdb=" O ILE A1595 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N VAL A1609 " --> pdb=" O ILE A1605 " (cutoff:3.500A) Processing helix chain 'A' and resid 1610 through 1618 removed outlier: 3.766A pdb=" N GLN A1615 " --> pdb=" O SER A1611 " (cutoff:3.500A) removed outlier: 5.460A pdb=" N LYS A1616 " --> pdb=" O ASP A1612 " (cutoff:3.500A) Processing helix chain 'A' and resid 1621 through 1625 Processing helix chain 'A' and resid 1626 through 1631 removed outlier: 3.970A pdb=" N ALA A1630 " --> pdb=" O VAL A1626 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N ARG A1631 " --> pdb=" O ILE A1627 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1626 through 1631' Processing helix chain 'A' and resid 1632 through 1639 removed outlier: 3.787A pdb=" N LEU A1636 " --> pdb=" O ILE A1632 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ARG A1637 " --> pdb=" O GLY A1633 " (cutoff:3.500A) Processing helix chain 'A' and resid 1643 through 1655 Processing helix chain 'A' and resid 1655 through 1682 removed outlier: 3.685A pdb=" N PHE A1660 " --> pdb=" O LEU A1656 " (cutoff:3.500A) Processing helix chain 'A' and resid 1698 through 1711 removed outlier: 3.722A pdb=" N LEU A1704 " --> pdb=" O ALA A1700 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N THR A1711 " --> pdb=" O PHE A1707 " (cutoff:3.500A) Processing helix chain 'A' and resid 1714 through 1724 Proline residue: A1721 - end of helix Processing helix chain 'A' and resid 1746 through 1777 Processing helix chain 'B' and resid 23 through 31 Processing sheet with id=AA1, first strand: chain 'A' and resid 280 through 283 Processing sheet with id=AA2, first strand: chain 'B' and resid 7 through 8 Processing sheet with id=AA3, first strand: chain 'B' and resid 37 through 40 602 hydrogen bonds defined for protein. 1749 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: 2.98 Time building geometry restraints manager: 2.61 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.17 - 1.30: 1375 1.30 - 1.43: 2468 1.43 - 1.56: 5200 1.56 - 1.69: 18 1.69 - 1.82: 106 Bond restraints: 9167 Sorted by residual: bond pdb=" C13 9Z9 A3013 " pdb=" C14 9Z9 A3013 " ideal model delta sigma weight residual 1.332 1.670 -0.338 2.00e-02 2.50e+03 2.85e+02 bond pdb=" C07 6OU A3012 " pdb=" C08 6OU A3012 " ideal model delta sigma weight residual 1.524 1.311 0.213 2.00e-02 2.50e+03 1.13e+02 bond pdb=" C07 6OU A3011 " pdb=" C08 6OU A3011 " ideal model delta sigma weight residual 1.524 1.312 0.212 2.00e-02 2.50e+03 1.13e+02 bond pdb=" C73 9Z9 A3013 " pdb=" O72 9Z9 A3013 " ideal model delta sigma weight residual 1.406 1.568 -0.162 2.00e-02 2.50e+03 6.57e+01 bond pdb=" C04 9Z9 A3013 " pdb=" O72 9Z9 A3013 " ideal model delta sigma weight residual 1.420 1.261 0.159 2.00e-02 2.50e+03 6.35e+01 ... (remaining 9162 not shown) Histogram of bond angle deviations from ideal: 0.00 - 7.28: 12389 7.28 - 14.56: 59 14.56 - 21.84: 5 21.84 - 29.12: 0 29.12 - 36.40: 3 Bond angle restraints: 12456 Sorted by residual: angle pdb=" N PRO A 349 " pdb=" CA PRO A 349 " pdb=" C PRO A 349 " ideal model delta sigma weight residual 112.47 148.87 -36.40 2.06e+00 2.36e-01 3.12e+02 angle pdb=" N THR A1378 " pdb=" CA THR A1378 " pdb=" C THR A1378 " ideal model delta sigma weight residual 112.93 132.06 -19.13 1.33e+00 5.65e-01 2.07e+02 angle pdb=" N ILE A1379 " pdb=" CA ILE A1379 " pdb=" C ILE A1379 " ideal model delta sigma weight residual 111.90 100.95 10.95 8.10e-01 1.52e+00 1.83e+02 angle pdb=" N ASP A 350 " pdb=" CA ASP A 350 " pdb=" C ASP A 350 " ideal model delta sigma weight residual 112.12 95.77 16.35 1.34e+00 5.57e-01 1.49e+02 angle pdb=" C LEU A1373 " pdb=" N PRO A1374 " pdb=" CA PRO A1374 " ideal model delta sigma weight residual 120.52 132.29 -11.77 9.90e-01 1.02e+00 1.41e+02 ... (remaining 12451 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.03: 5264 35.03 - 70.05: 185 70.05 - 105.08: 23 105.08 - 140.11: 18 140.11 - 175.13: 1 Dihedral angle restraints: 5491 sinusoidal: 2158 harmonic: 3333 Sorted by residual: dihedral pdb=" CB CYS A 909 " pdb=" SG CYS A 909 " pdb=" SG CYS A 918 " pdb=" CB CYS A 918 " ideal model delta sinusoidal sigma weight residual -86.00 -170.42 84.42 1 1.00e+01 1.00e-02 8.67e+01 dihedral pdb=" CB CYS A1730 " pdb=" SG CYS A1730 " pdb=" SG CYS A1744 " pdb=" CB CYS A1744 " ideal model delta sinusoidal sigma weight residual -86.00 -148.90 62.90 1 1.00e+01 1.00e-02 5.23e+01 dihedral pdb=" C PHE A 285 " pdb=" N PHE A 285 " pdb=" CA PHE A 285 " pdb=" CB PHE A 285 " ideal model delta harmonic sigma weight residual -122.60 -105.71 -16.89 0 2.50e+00 1.60e-01 4.56e+01 ... (remaining 5488 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.237: 1440 0.237 - 0.474: 46 0.474 - 0.710: 3 0.710 - 0.947: 1 0.947 - 1.184: 1 Chirality restraints: 1491 Sorted by residual: chirality pdb=" CA PRO A 349 " pdb=" N PRO A 349 " pdb=" C PRO A 349 " pdb=" CB PRO A 349 " both_signs ideal model delta sigma weight residual False 2.72 1.53 1.18 2.00e-01 2.50e+01 3.50e+01 chirality pdb=" C02 9Z9 A3013 " pdb=" C03 9Z9 A3013 " pdb=" C06 9Z9 A3013 " pdb=" C10 9Z9 A3013 " both_signs ideal model delta sigma weight residual False 2.92 2.18 0.74 2.00e-01 2.50e+01 1.38e+01 chirality pdb=" CA CYS A1365 " pdb=" N CYS A1365 " pdb=" C CYS A1365 " pdb=" CB CYS A1365 " both_signs ideal model delta sigma weight residual False 2.51 1.86 0.65 2.00e-01 2.50e+01 1.05e+01 ... (remaining 1488 not shown) Planarity restraints: 1510 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C2 NAG A3003 " 0.324 2.00e-02 2.50e+03 2.82e-01 9.96e+02 pdb=" C7 NAG A3003 " -0.073 2.00e-02 2.50e+03 pdb=" C8 NAG A3003 " 0.126 2.00e-02 2.50e+03 pdb=" N2 NAG A3003 " -0.505 2.00e-02 2.50e+03 pdb=" O7 NAG A3003 " 0.128 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C2 NAG A3004 " -0.237 2.00e-02 2.50e+03 1.97e-01 4.87e+02 pdb=" C7 NAG A3004 " 0.063 2.00e-02 2.50e+03 pdb=" C8 NAG A3004 " -0.165 2.00e-02 2.50e+03 pdb=" N2 NAG A3004 " 0.327 2.00e-02 2.50e+03 pdb=" O7 NAG A3004 " 0.012 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C2 NAG A3001 " 0.239 2.00e-02 2.50e+03 1.97e-01 4.84e+02 pdb=" C7 NAG A3001 " -0.065 2.00e-02 2.50e+03 pdb=" C8 NAG A3001 " 0.169 2.00e-02 2.50e+03 pdb=" N2 NAG A3001 " -0.322 2.00e-02 2.50e+03 pdb=" O7 NAG A3001 " -0.020 2.00e-02 2.50e+03 ... (remaining 1507 not shown) Histogram of nonbonded interaction distances: 1.44 - 2.13: 4 2.13 - 2.82: 3010 2.82 - 3.52: 13237 3.52 - 4.21: 18933 4.21 - 4.90: 34962 Nonbonded interactions: 70146 Sorted by model distance: nonbonded pdb=" OD1 ASN A1445 " pdb=" CE MET A1448 " model vdw 1.440 3.460 nonbonded pdb=" CG ASN A1445 " pdb=" CE MET A1448 " model vdw 1.598 3.690 nonbonded pdb=" ND2 ASN A1445 " pdb=" CE MET A1448 " model vdw 1.748 3.540 nonbonded pdb=" O3 NAG A3001 " pdb=" O6 NAG A3001 " model vdw 1.809 3.040 nonbonded pdb=" N PHE A 285 " pdb=" O PHE A 285 " model vdw 2.255 2.496 ... (remaining 70141 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: 1.270 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: 0.340 Check model and map are aligned: 0.060 Set scattering table: 0.090 Process input model: 24.290 Find NCS groups from input model: 0.120 Set up NCS constraints: 0.040 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:3.010 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 29.220 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7344 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 : 0.011 0.338 9167 Z= 0.751 Angle : 1.611 36.397 12456 Z= 1.013 Chirality : 0.106 1.184 1491 Planarity : 0.013 0.282 1510 Dihedral : 19.266 175.133 3314 Min Nonbonded Distance : 1.440 Molprobity Statistics. All-atom Clashscore : 12.45 Ramachandran Plot: Outliers : 0.44 % Allowed : 5.46 % Favored : 94.10 % Rotamer: Outliers : 5.06 % Allowed : 18.09 % Favored : 76.85 % Cbeta Deviations : 0.83 % Peptide Plane: Cis-proline : 3.57 % Cis-general : 0.18 % 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: 1.66 (0.25), residues: 1136 helix: 2.38 (0.18), residues: 731 sheet: -0.35 (2.23), residues: 12 loop : -1.44 (0.31), residues: 393 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP A1715 HIS 0.008 0.002 HIS A 279 PHE 0.020 0.002 PHE A 887 TYR 0.025 0.002 TYR A 379 ARG 0.004 0.001 ARG A 881 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2272 Ramachandran restraints generated. 1136 Oldfield, 0 Emsley, 1136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2272 Ramachandran restraints generated. 1136 Oldfield, 0 Emsley, 1136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 288 residues out of total 1007 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 45 poor density : 243 time to evaluate : 0.842 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 136 MET cc_start: 0.5939 (tpp) cc_final: 0.5328 (tmm) REVERT: A 137 LEU cc_start: 0.8841 (tt) cc_final: 0.8600 (tp) REVERT: A 249 LYS cc_start: 0.6300 (mptt) cc_final: 0.6004 (tttp) REVERT: A 260 PHE cc_start: 0.8580 (t80) cc_final: 0.8278 (t80) REVERT: A 351 HIS cc_start: 0.7222 (OUTLIER) cc_final: 0.6090 (t-90) REVERT: A 379 TYR cc_start: 0.8730 (OUTLIER) cc_final: 0.8035 (t80) REVERT: A 778 PHE cc_start: 0.5588 (t80) cc_final: 0.4781 (t80) REVERT: A 835 ASN cc_start: 0.8744 (OUTLIER) cc_final: 0.8471 (t0) REVERT: A 1197 ARG cc_start: 0.7806 (ttp80) cc_final: 0.7480 (ttm-80) REVERT: A 1202 ARG cc_start: 0.7576 (ttm170) cc_final: 0.7356 (mtp-110) REVERT: A 1209 PHE cc_start: 0.8539 (t80) cc_final: 0.8145 (t80) REVERT: A 1233 GLU cc_start: 0.6449 (tt0) cc_final: 0.6204 (tt0) REVERT: A 1302 LYS cc_start: 0.7936 (pttt) cc_final: 0.7734 (mptt) REVERT: A 1424 MET cc_start: 0.7862 (mmp) cc_final: 0.7588 (mmm) REVERT: A 1538 PHE cc_start: 0.7709 (OUTLIER) cc_final: 0.7324 (t80) REVERT: A 1581 MET cc_start: 0.4007 (ppp) cc_final: 0.3189 (tpp) REVERT: A 1619 PHE cc_start: 0.6115 (OUTLIER) cc_final: 0.5788 (p90) REVERT: A 1664 LEU cc_start: 0.7984 (tp) cc_final: 0.7748 (mt) REVERT: A 1762 PHE cc_start: 0.8989 (t80) cc_final: 0.8611 (t80) outliers start: 45 outliers final: 19 residues processed: 276 average time/residue: 0.1805 time to fit residues: 71.3460 Evaluate side-chains 213 residues out of total 1007 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 189 time to evaluate : 0.956 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 144 THR Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 306 ASP Chi-restraints excluded: chain A residue 351 HIS Chi-restraints excluded: chain A residue 379 TYR Chi-restraints excluded: chain A residue 397 VAL Chi-restraints excluded: chain A residue 408 LEU Chi-restraints excluded: chain A residue 412 VAL Chi-restraints excluded: chain A residue 725 THR Chi-restraints excluded: chain A residue 728 ILE Chi-restraints excluded: chain A residue 826 LEU Chi-restraints excluded: chain A residue 835 ASN Chi-restraints excluded: chain A residue 843 LEU Chi-restraints excluded: chain A residue 1345 ILE Chi-restraints excluded: chain A residue 1402 VAL Chi-restraints excluded: chain A residue 1404 PHE Chi-restraints excluded: chain A residue 1431 VAL Chi-restraints excluded: chain A residue 1474 ASN Chi-restraints excluded: chain A residue 1536 ILE Chi-restraints excluded: chain A residue 1538 PHE Chi-restraints excluded: chain A residue 1619 PHE Chi-restraints excluded: chain A residue 1626 VAL Chi-restraints excluded: chain A residue 1647 THR Chi-restraints excluded: chain B residue 29 GLU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 114 random chunks: chunk 96 optimal weight: 0.5980 chunk 86 optimal weight: 5.9990 chunk 47 optimal weight: 0.9980 chunk 29 optimal weight: 3.9990 chunk 58 optimal weight: 2.9990 chunk 46 optimal weight: 2.9990 chunk 89 optimal weight: 30.0000 chunk 34 optimal weight: 1.9990 chunk 54 optimal weight: 7.9990 chunk 66 optimal weight: 0.8980 chunk 103 optimal weight: 0.0980 overall best weight: 0.9182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 276 ASN A 827 ASN A 865 ASN A 889 HIS A1271 ASN A1441 GLN B 8 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4363 r_free = 0.4363 target = 0.198720 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3932 r_free = 0.3932 target = 0.153445 restraints weight = 11262.768| |-----------------------------------------------------------------------------| r_work (start): 0.3883 rms_B_bonded: 2.30 r_work: 0.3554 rms_B_bonded: 3.44 restraints_weight: 0.5000 r_work (final): 0.3554 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7589 moved from start: 0.2493 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.066 9167 Z= 0.236 Angle : 0.700 8.645 12456 Z= 0.363 Chirality : 0.041 0.220 1491 Planarity : 0.004 0.052 1510 Dihedral : 13.670 149.839 1582 Min Nonbonded Distance : 2.391 Molprobity Statistics. All-atom Clashscore : 10.14 Ramachandran Plot: Outliers : 0.09 % Allowed : 3.17 % Favored : 96.74 % Rotamer: Outliers : 3.93 % Allowed : 20.79 % Favored : 75.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.57 % Cis-general : 0.18 % 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: 1.16 (0.25), residues: 1136 helix: 1.80 (0.18), residues: 766 sheet: -0.59 (1.93), residues: 12 loop : -1.52 (0.34), residues: 358 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP A1715 HIS 0.002 0.001 HIS B 43 PHE 0.019 0.001 PHE A1215 TYR 0.021 0.002 TYR A 379 ARG 0.005 0.000 ARG A1305 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2272 Ramachandran restraints generated. 1136 Oldfield, 0 Emsley, 1136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2272 Ramachandran restraints generated. 1136 Oldfield, 0 Emsley, 1136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 256 residues out of total 1007 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 35 poor density : 221 time to evaluate : 0.857 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 131 HIS cc_start: 0.8405 (t-90) cc_final: 0.7942 (t-90) REVERT: A 136 MET cc_start: 0.6059 (tpp) cc_final: 0.5380 (tmm) REVERT: A 137 LEU cc_start: 0.8726 (tt) cc_final: 0.8434 (tp) REVERT: A 260 PHE cc_start: 0.8769 (t80) cc_final: 0.8460 (t80) REVERT: A 341 ARG cc_start: 0.7700 (OUTLIER) cc_final: 0.5483 (mpt180) REVERT: A 415 MET cc_start: 0.7714 (mmm) cc_final: 0.7157 (mmm) REVERT: A 1197 ARG cc_start: 0.7734 (ttp80) cc_final: 0.7333 (ttm-80) REVERT: A 1202 ARG cc_start: 0.7561 (ttm170) cc_final: 0.7170 (mtp-110) REVERT: A 1209 PHE cc_start: 0.8449 (t80) cc_final: 0.8096 (t80) REVERT: A 1216 MET cc_start: 0.9058 (mmm) cc_final: 0.8858 (tpt) REVERT: A 1302 LYS cc_start: 0.7453 (pttt) cc_final: 0.7062 (tttm) REVERT: A 1364 ARG cc_start: 0.6677 (ptt180) cc_final: 0.6373 (ptm160) REVERT: A 1406 ASN cc_start: 0.7832 (m110) cc_final: 0.7617 (m-40) REVERT: A 1448 MET cc_start: 0.8293 (OUTLIER) cc_final: 0.7586 (mpp) REVERT: A 1538 PHE cc_start: 0.7977 (OUTLIER) cc_final: 0.7690 (t80) REVERT: A 1547 MET cc_start: 0.6797 (mtm) cc_final: 0.6581 (mtm) REVERT: A 1664 LEU cc_start: 0.7986 (tp) cc_final: 0.7747 (tp) REVERT: A 1703 MET cc_start: 0.8170 (mmm) cc_final: 0.7953 (mmt) outliers start: 35 outliers final: 14 residues processed: 246 average time/residue: 0.1856 time to fit residues: 64.8824 Evaluate side-chains 209 residues out of total 1007 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 192 time to evaluate : 0.944 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 341 ARG Chi-restraints excluded: chain A residue 351 HIS Chi-restraints excluded: chain A residue 366 LEU Chi-restraints excluded: chain A residue 728 ILE Chi-restraints excluded: chain A residue 836 SER Chi-restraints excluded: chain A residue 843 LEU Chi-restraints excluded: chain A residue 873 ILE Chi-restraints excluded: chain A residue 916 SER Chi-restraints excluded: chain A residue 918 CYS Chi-restraints excluded: chain A residue 1229 ILE Chi-restraints excluded: chain A residue 1255 GLU Chi-restraints excluded: chain A residue 1339 VAL Chi-restraints excluded: chain A residue 1448 MET Chi-restraints excluded: chain A residue 1538 PHE Chi-restraints excluded: chain A residue 1626 VAL Chi-restraints excluded: chain A residue 1662 ILE Chi-restraints excluded: chain B residue 3 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 114 random chunks: chunk 87 optimal weight: 2.9990 chunk 22 optimal weight: 2.9990 chunk 73 optimal weight: 6.9990 chunk 62 optimal weight: 1.9990 chunk 82 optimal weight: 10.0000 chunk 51 optimal weight: 0.6980 chunk 88 optimal weight: 3.9990 chunk 40 optimal weight: 1.9990 chunk 19 optimal weight: 2.9990 chunk 4 optimal weight: 2.9990 chunk 26 optimal weight: 0.5980 overall best weight: 1.6586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 195 ASN ** A 276 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1543 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4399 r_free = 0.4399 target = 0.200952 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 51)----------------| | r_work = 0.3784 r_free = 0.3784 target = 0.143747 restraints weight = 11121.343| |-----------------------------------------------------------------------------| r_work (start): 0.3748 rms_B_bonded: 2.32 r_work: 0.3574 rms_B_bonded: 3.28 restraints_weight: 0.5000 r_work (final): 0.3574 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7610 moved from start: 0.3077 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.129 9167 Z= 0.337 Angle : 0.675 10.655 12456 Z= 0.352 Chirality : 0.040 0.180 1491 Planarity : 0.004 0.050 1510 Dihedral : 10.903 141.889 1551 Min Nonbonded Distance : 2.440 Molprobity Statistics. All-atom Clashscore : 10.31 Ramachandran Plot: Outliers : 0.09 % Allowed : 4.67 % Favored : 95.25 % Rotamer: Outliers : 5.17 % Allowed : 23.26 % Favored : 71.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.57 % Cis-general : 0.18 % 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: 0.69 (0.25), residues: 1136 helix: 1.41 (0.18), residues: 774 sheet: -0.91 (1.85), residues: 12 loop : -1.69 (0.34), residues: 350 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP A1715 HIS 0.003 0.001 HIS A 279 PHE 0.020 0.002 PHE A 887 TYR 0.026 0.002 TYR A 379 ARG 0.005 0.000 ARG A1305 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2272 Ramachandran restraints generated. 1136 Oldfield, 0 Emsley, 1136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2272 Ramachandran restraints generated. 1136 Oldfield, 0 Emsley, 1136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 240 residues out of total 1007 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 46 poor density : 194 time to evaluate : 0.884 Fit side-chains revert: symmetry clash REVERT: A 131 HIS cc_start: 0.8518 (t-90) cc_final: 0.8196 (t-90) REVERT: A 136 MET cc_start: 0.6336 (tpp) cc_final: 0.5533 (tmm) REVERT: A 137 LEU cc_start: 0.8654 (tt) cc_final: 0.8346 (tp) REVERT: A 238 LYS cc_start: 0.8002 (mtpt) cc_final: 0.7304 (pttm) REVERT: A 260 PHE cc_start: 0.8684 (t80) cc_final: 0.8397 (t80) REVERT: A 341 ARG cc_start: 0.7454 (OUTLIER) cc_final: 0.6849 (ptm-80) REVERT: A 379 TYR cc_start: 0.8634 (OUTLIER) cc_final: 0.8021 (t80) REVERT: A 904 GLU cc_start: 0.8237 (OUTLIER) cc_final: 0.7769 (mp0) REVERT: A 1197 ARG cc_start: 0.7618 (ttp80) cc_final: 0.7266 (ttm-80) REVERT: A 1202 ARG cc_start: 0.7498 (ttm170) cc_final: 0.7154 (mtp-110) REVERT: A 1209 PHE cc_start: 0.8476 (t80) cc_final: 0.8089 (t80) REVERT: A 1263 TYR cc_start: 0.8015 (m-80) cc_final: 0.7754 (m-80) REVERT: A 1302 LYS cc_start: 0.7483 (pttt) cc_final: 0.7152 (ttpp) REVERT: A 1364 ARG cc_start: 0.6759 (ptt180) cc_final: 0.6484 (ptm160) REVERT: A 1538 PHE cc_start: 0.8170 (OUTLIER) cc_final: 0.7918 (t80) REVERT: A 1547 MET cc_start: 0.6947 (mtm) cc_final: 0.6602 (mtm) REVERT: A 1562 LEU cc_start: 0.8700 (OUTLIER) cc_final: 0.8367 (mm) REVERT: A 1653 MET cc_start: 0.7140 (mmt) cc_final: 0.6576 (mmm) REVERT: B 3 ASP cc_start: 0.4410 (OUTLIER) cc_final: 0.4128 (t70) outliers start: 46 outliers final: 24 residues processed: 230 average time/residue: 0.1759 time to fit residues: 58.8138 Evaluate side-chains 212 residues out of total 1007 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 182 time to evaluate : 0.860 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 158 THR Chi-restraints excluded: chain A residue 164 THR Chi-restraints excluded: chain A residue 341 ARG Chi-restraints excluded: chain A residue 351 HIS Chi-restraints excluded: chain A residue 366 LEU Chi-restraints excluded: chain A residue 379 TYR Chi-restraints excluded: chain A residue 408 LEU Chi-restraints excluded: chain A residue 728 ILE Chi-restraints excluded: chain A residue 808 LEU Chi-restraints excluded: chain A residue 836 SER Chi-restraints excluded: chain A residue 843 LEU Chi-restraints excluded: chain A residue 846 VAL Chi-restraints excluded: chain A residue 873 ILE Chi-restraints excluded: chain A residue 904 GLU Chi-restraints excluded: chain A residue 916 SER Chi-restraints excluded: chain A residue 918 CYS Chi-restraints excluded: chain A residue 1213 ILE Chi-restraints excluded: chain A residue 1229 ILE Chi-restraints excluded: chain A residue 1288 LEU Chi-restraints excluded: chain A residue 1330 VAL Chi-restraints excluded: chain A residue 1339 VAL Chi-restraints excluded: chain A residue 1379 ILE Chi-restraints excluded: chain A residue 1538 PHE Chi-restraints excluded: chain A residue 1562 LEU Chi-restraints excluded: chain A residue 1568 LEU Chi-restraints excluded: chain A residue 1613 ILE Chi-restraints excluded: chain A residue 1635 ILE Chi-restraints excluded: chain A residue 1662 ILE Chi-restraints excluded: chain B residue 3 ASP Chi-restraints excluded: chain B residue 52 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 114 random chunks: chunk 72 optimal weight: 2.9990 chunk 55 optimal weight: 3.9990 chunk 110 optimal weight: 8.9990 chunk 67 optimal weight: 0.9990 chunk 24 optimal weight: 1.9990 chunk 100 optimal weight: 0.6980 chunk 51 optimal weight: 0.7980 chunk 48 optimal weight: 0.1980 chunk 19 optimal weight: 2.9990 chunk 101 optimal weight: 0.6980 chunk 83 optimal weight: 9.9990 overall best weight: 0.6782 ------------------------------------------------------------------------------- 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 = 0.4383 r_free = 0.4383 target = 0.200369 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3761 r_free = 0.3761 target = 0.142572 restraints weight = 11101.125| |-----------------------------------------------------------------------------| r_work (start): 0.3760 rms_B_bonded: 2.54 r_work: 0.3548 rms_B_bonded: 3.61 restraints_weight: 0.5000 r_work (final): 0.3548 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7558 moved from start: 0.3543 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 9167 Z= 0.183 Angle : 0.563 7.625 12456 Z= 0.296 Chirality : 0.037 0.177 1491 Planarity : 0.003 0.046 1510 Dihedral : 9.682 135.584 1550 Min Nonbonded Distance : 2.435 Molprobity Statistics. All-atom Clashscore : 8.79 Ramachandran Plot: Outliers : 0.09 % Allowed : 4.05 % Favored : 95.86 % Rotamer: Outliers : 5.39 % Allowed : 22.36 % Favored : 72.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.57 % Cis-general : 0.18 % 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: 0.79 (0.25), residues: 1136 helix: 1.49 (0.18), residues: 786 sheet: -1.58 (1.74), residues: 12 loop : -1.75 (0.34), residues: 338 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP A1715 HIS 0.001 0.000 HIS A 739 PHE 0.028 0.001 PHE A 778 TYR 0.016 0.001 TYR A 379 ARG 0.006 0.000 ARG A1305 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2272 Ramachandran restraints generated. 1136 Oldfield, 0 Emsley, 1136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2272 Ramachandran restraints generated. 1136 Oldfield, 0 Emsley, 1136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 253 residues out of total 1007 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 48 poor density : 205 time to evaluate : 0.971 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 131 HIS cc_start: 0.8564 (t-90) cc_final: 0.8276 (t-90) REVERT: A 136 MET cc_start: 0.6387 (tpp) cc_final: 0.5636 (tmm) REVERT: A 137 LEU cc_start: 0.8651 (tt) cc_final: 0.8346 (tp) REVERT: A 260 PHE cc_start: 0.8697 (t80) cc_final: 0.8444 (t80) REVERT: A 415 MET cc_start: 0.7757 (mmm) cc_final: 0.7379 (mmm) REVERT: A 1197 ARG cc_start: 0.7657 (ttp80) cc_final: 0.7167 (ttm-80) REVERT: A 1202 ARG cc_start: 0.7404 (ttm170) cc_final: 0.7120 (mtp-110) REVERT: A 1209 PHE cc_start: 0.8453 (t80) cc_final: 0.8076 (t80) REVERT: A 1302 LYS cc_start: 0.7422 (pttt) cc_final: 0.7092 (tttp) REVERT: A 1424 MET cc_start: 0.7677 (mmm) cc_final: 0.7424 (mmm) REVERT: A 1477 GLN cc_start: 0.8938 (mm-40) cc_final: 0.8510 (mm-40) REVERT: A 1562 LEU cc_start: 0.8607 (OUTLIER) cc_final: 0.8322 (mm) REVERT: A 1568 LEU cc_start: 0.8708 (OUTLIER) cc_final: 0.8457 (pp) REVERT: A 1653 MET cc_start: 0.6770 (mmt) cc_final: 0.6308 (mmm) REVERT: A 1693 MET cc_start: 0.8463 (OUTLIER) cc_final: 0.8084 (ttp) REVERT: B 3 ASP cc_start: 0.4864 (OUTLIER) cc_final: 0.4634 (t70) outliers start: 48 outliers final: 27 residues processed: 238 average time/residue: 0.1717 time to fit residues: 61.1798 Evaluate side-chains 218 residues out of total 1007 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 187 time to evaluate : 0.904 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 158 THR Chi-restraints excluded: chain A residue 164 THR Chi-restraints excluded: chain A residue 327 CYS Chi-restraints excluded: chain A residue 336 CYS Chi-restraints excluded: chain A residue 342 CYS Chi-restraints excluded: chain A residue 351 HIS Chi-restraints excluded: chain A residue 402 SER Chi-restraints excluded: chain A residue 727 CYS Chi-restraints excluded: chain A residue 728 ILE Chi-restraints excluded: chain A residue 843 LEU Chi-restraints excluded: chain A residue 846 VAL Chi-restraints excluded: chain A residue 873 ILE Chi-restraints excluded: chain A residue 916 SER Chi-restraints excluded: chain A residue 918 CYS Chi-restraints excluded: chain A residue 1213 ILE Chi-restraints excluded: chain A residue 1229 ILE Chi-restraints excluded: chain A residue 1255 GLU Chi-restraints excluded: chain A residue 1288 LEU Chi-restraints excluded: chain A residue 1339 VAL Chi-restraints excluded: chain A residue 1373 LEU Chi-restraints excluded: chain A residue 1379 ILE Chi-restraints excluded: chain A residue 1392 THR Chi-restraints excluded: chain A residue 1460 SER Chi-restraints excluded: chain A residue 1562 LEU Chi-restraints excluded: chain A residue 1568 LEU Chi-restraints excluded: chain A residue 1626 VAL Chi-restraints excluded: chain A residue 1635 ILE Chi-restraints excluded: chain A residue 1662 ILE Chi-restraints excluded: chain A residue 1693 MET Chi-restraints excluded: chain B residue 3 ASP Chi-restraints excluded: chain B residue 52 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 114 random chunks: chunk 75 optimal weight: 0.9980 chunk 70 optimal weight: 1.9990 chunk 5 optimal weight: 7.9990 chunk 51 optimal weight: 0.9980 chunk 87 optimal weight: 3.9990 chunk 42 optimal weight: 3.9990 chunk 19 optimal weight: 2.9990 chunk 7 optimal weight: 7.9990 chunk 38 optimal weight: 6.9990 chunk 46 optimal weight: 0.6980 chunk 24 optimal weight: 1.9990 overall best weight: 1.3384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 883 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1680 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4348 r_free = 0.4348 target = 0.196832 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3909 r_free = 0.3909 target = 0.151413 restraints weight = 11177.844| |-----------------------------------------------------------------------------| r_work (start): 0.3865 rms_B_bonded: 2.54 r_work: 0.3519 rms_B_bonded: 3.57 restraints_weight: 0.5000 r_work (final): 0.3519 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7656 moved from start: 0.3668 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.036 9167 Z= 0.271 Angle : 0.604 8.205 12456 Z= 0.315 Chirality : 0.038 0.179 1491 Planarity : 0.003 0.045 1510 Dihedral : 9.448 130.324 1548 Min Nonbonded Distance : 2.436 Molprobity Statistics. All-atom Clashscore : 8.79 Ramachandran Plot: Outliers : 0.09 % Allowed : 4.75 % Favored : 95.16 % Rotamer: Outliers : 6.40 % Allowed : 23.03 % Favored : 70.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.57 % Cis-general : 0.18 % 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: 0.59 (0.25), residues: 1136 helix: 1.35 (0.18), residues: 785 sheet: -1.79 (1.64), residues: 12 loop : -1.84 (0.33), residues: 339 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP A1715 HIS 0.005 0.001 HIS A 883 PHE 0.028 0.002 PHE A 778 TYR 0.024 0.002 TYR A 379 ARG 0.008 0.001 ARG A 341 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2272 Ramachandran restraints generated. 1136 Oldfield, 0 Emsley, 1136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2272 Ramachandran restraints generated. 1136 Oldfield, 0 Emsley, 1136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 246 residues out of total 1007 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 57 poor density : 189 time to evaluate : 0.893 Fit side-chains revert: symmetry clash REVERT: A 136 MET cc_start: 0.6661 (tpp) cc_final: 0.5880 (tmm) REVERT: A 137 LEU cc_start: 0.8622 (tt) cc_final: 0.8323 (tp) REVERT: A 260 PHE cc_start: 0.8794 (t80) cc_final: 0.8508 (t80) REVERT: A 379 TYR cc_start: 0.8644 (OUTLIER) cc_final: 0.8078 (t80) REVERT: A 415 MET cc_start: 0.7659 (mmm) cc_final: 0.7265 (mmm) REVERT: A 901 GLU cc_start: 0.8060 (OUTLIER) cc_final: 0.7467 (mt-10) REVERT: A 904 GLU cc_start: 0.8251 (OUTLIER) cc_final: 0.7832 (mp0) REVERT: A 1197 ARG cc_start: 0.7671 (ttp80) cc_final: 0.7277 (ttm-80) REVERT: A 1202 ARG cc_start: 0.7355 (ttm170) cc_final: 0.7155 (mtp-110) REVERT: A 1209 PHE cc_start: 0.8555 (t80) cc_final: 0.8196 (t80) REVERT: A 1302 LYS cc_start: 0.7470 (pttt) cc_final: 0.7173 (tttp) REVERT: A 1477 GLN cc_start: 0.8920 (OUTLIER) cc_final: 0.8544 (mm-40) REVERT: A 1543 ASN cc_start: 0.8609 (OUTLIER) cc_final: 0.8368 (t0) REVERT: A 1562 LEU cc_start: 0.8622 (OUTLIER) cc_final: 0.8313 (mm) REVERT: A 1653 MET cc_start: 0.6759 (mmt) cc_final: 0.6292 (mmm) REVERT: A 1693 MET cc_start: 0.8569 (OUTLIER) cc_final: 0.8225 (ttp) REVERT: B 3 ASP cc_start: 0.5179 (OUTLIER) cc_final: 0.4946 (t70) outliers start: 57 outliers final: 34 residues processed: 227 average time/residue: 0.1853 time to fit residues: 61.9295 Evaluate side-chains 220 residues out of total 1007 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 42 poor density : 178 time to evaluate : 0.954 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 149 MET Chi-restraints excluded: chain A residue 158 THR Chi-restraints excluded: chain A residue 164 THR Chi-restraints excluded: chain A residue 248 VAL Chi-restraints excluded: chain A residue 327 CYS Chi-restraints excluded: chain A residue 342 CYS Chi-restraints excluded: chain A residue 351 HIS Chi-restraints excluded: chain A residue 379 TYR Chi-restraints excluded: chain A residue 383 LEU Chi-restraints excluded: chain A residue 398 ILE Chi-restraints excluded: chain A residue 402 SER Chi-restraints excluded: chain A residue 408 LEU Chi-restraints excluded: chain A residue 727 CYS Chi-restraints excluded: chain A residue 808 LEU Chi-restraints excluded: chain A residue 836 SER Chi-restraints excluded: chain A residue 843 LEU Chi-restraints excluded: chain A residue 846 VAL Chi-restraints excluded: chain A residue 873 ILE Chi-restraints excluded: chain A residue 901 GLU Chi-restraints excluded: chain A residue 904 GLU Chi-restraints excluded: chain A residue 909 CYS Chi-restraints excluded: chain A residue 916 SER Chi-restraints excluded: chain A residue 918 CYS Chi-restraints excluded: chain A residue 1213 ILE Chi-restraints excluded: chain A residue 1255 GLU Chi-restraints excluded: chain A residue 1288 LEU Chi-restraints excluded: chain A residue 1330 VAL Chi-restraints excluded: chain A residue 1339 VAL Chi-restraints excluded: chain A residue 1373 LEU Chi-restraints excluded: chain A residue 1379 ILE Chi-restraints excluded: chain A residue 1392 THR Chi-restraints excluded: chain A residue 1460 SER Chi-restraints excluded: chain A residue 1477 GLN Chi-restraints excluded: chain A residue 1543 ASN Chi-restraints excluded: chain A residue 1562 LEU Chi-restraints excluded: chain A residue 1568 LEU Chi-restraints excluded: chain A residue 1626 VAL Chi-restraints excluded: chain A residue 1635 ILE Chi-restraints excluded: chain A residue 1662 ILE Chi-restraints excluded: chain A residue 1693 MET Chi-restraints excluded: chain B residue 3 ASP Chi-restraints excluded: chain B residue 52 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 114 random chunks: chunk 54 optimal weight: 1.9990 chunk 105 optimal weight: 1.9990 chunk 110 optimal weight: 0.5980 chunk 34 optimal weight: 6.9990 chunk 53 optimal weight: 0.0570 chunk 67 optimal weight: 0.6980 chunk 27 optimal weight: 0.9980 chunk 52 optimal weight: 0.9980 chunk 108 optimal weight: 30.0000 chunk 31 optimal weight: 10.0000 chunk 3 optimal weight: 0.0370 overall best weight: 0.4776 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 883 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1445 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 = 0.4393 r_free = 0.4393 target = 0.201986 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3763 r_free = 0.3763 target = 0.142422 restraints weight = 11035.114| |-----------------------------------------------------------------------------| r_work (start): 0.3752 rms_B_bonded: 2.40 r_work: 0.3602 rms_B_bonded: 3.19 restraints_weight: 0.5000 r_work: 0.3467 rms_B_bonded: 4.96 restraints_weight: 0.2500 r_work (final): 0.3467 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7595 moved from start: 0.4007 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 9167 Z= 0.165 Angle : 0.553 9.886 12456 Z= 0.287 Chirality : 0.035 0.199 1491 Planarity : 0.003 0.041 1510 Dihedral : 8.640 119.859 1546 Min Nonbonded Distance : 2.409 Molprobity Statistics. All-atom Clashscore : 8.56 Ramachandran Plot: Outliers : 0.09 % Allowed : 3.96 % Favored : 95.95 % Rotamer: Outliers : 5.28 % Allowed : 24.94 % Favored : 69.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.57 % Cis-general : 0.18 % 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: 0.89 (0.25), residues: 1136 helix: 1.55 (0.18), residues: 780 sheet: -1.77 (1.60), residues: 12 loop : -1.62 (0.33), residues: 344 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP A1715 HIS 0.002 0.000 HIS A 131 PHE 0.028 0.001 PHE A 778 TYR 0.018 0.001 TYR A1201 ARG 0.005 0.000 ARG A1305 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2272 Ramachandran restraints generated. 1136 Oldfield, 0 Emsley, 1136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2272 Ramachandran restraints generated. 1136 Oldfield, 0 Emsley, 1136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 242 residues out of total 1007 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 47 poor density : 195 time to evaluate : 0.969 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 136 MET cc_start: 0.6464 (tpp) cc_final: 0.5688 (tmm) REVERT: A 137 LEU cc_start: 0.8753 (tt) cc_final: 0.8439 (tp) REVERT: A 260 PHE cc_start: 0.8817 (t80) cc_final: 0.8557 (t80) REVERT: A 379 TYR cc_start: 0.8707 (OUTLIER) cc_final: 0.8169 (t80) REVERT: A 415 MET cc_start: 0.7757 (mmm) cc_final: 0.7440 (mmm) REVERT: A 901 GLU cc_start: 0.8170 (OUTLIER) cc_final: 0.7620 (mt-10) REVERT: A 904 GLU cc_start: 0.8431 (OUTLIER) cc_final: 0.7968 (mp0) REVERT: A 1202 ARG cc_start: 0.7360 (ttm170) cc_final: 0.7057 (mtp-110) REVERT: A 1209 PHE cc_start: 0.8442 (t80) cc_final: 0.8063 (t80) REVERT: A 1302 LYS cc_start: 0.7319 (pttt) cc_final: 0.6995 (tttp) REVERT: A 1477 GLN cc_start: 0.8976 (OUTLIER) cc_final: 0.8575 (mm-40) REVERT: A 1543 ASN cc_start: 0.8488 (OUTLIER) cc_final: 0.8218 (t0) REVERT: A 1562 LEU cc_start: 0.8657 (OUTLIER) cc_final: 0.8370 (mm) REVERT: A 1653 MET cc_start: 0.6341 (mmt) cc_final: 0.6059 (mmm) REVERT: A 1693 MET cc_start: 0.8546 (OUTLIER) cc_final: 0.8175 (ttp) outliers start: 47 outliers final: 29 residues processed: 229 average time/residue: 0.1684 time to fit residues: 57.5585 Evaluate side-chains 222 residues out of total 1007 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 186 time to evaluate : 0.943 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 149 MET Chi-restraints excluded: chain A residue 158 THR Chi-restraints excluded: chain A residue 164 THR Chi-restraints excluded: chain A residue 291 THR Chi-restraints excluded: chain A residue 327 CYS Chi-restraints excluded: chain A residue 336 CYS Chi-restraints excluded: chain A residue 342 CYS Chi-restraints excluded: chain A residue 379 TYR Chi-restraints excluded: chain A residue 383 LEU Chi-restraints excluded: chain A residue 402 SER Chi-restraints excluded: chain A residue 808 LEU Chi-restraints excluded: chain A residue 836 SER Chi-restraints excluded: chain A residue 843 LEU Chi-restraints excluded: chain A residue 846 VAL Chi-restraints excluded: chain A residue 873 ILE Chi-restraints excluded: chain A residue 901 GLU Chi-restraints excluded: chain A residue 904 GLU Chi-restraints excluded: chain A residue 909 CYS Chi-restraints excluded: chain A residue 918 CYS Chi-restraints excluded: chain A residue 1213 ILE Chi-restraints excluded: chain A residue 1241 LEU Chi-restraints excluded: chain A residue 1242 GLU Chi-restraints excluded: chain A residue 1255 GLU Chi-restraints excluded: chain A residue 1339 VAL Chi-restraints excluded: chain A residue 1379 ILE Chi-restraints excluded: chain A residue 1392 THR Chi-restraints excluded: chain A residue 1460 SER Chi-restraints excluded: chain A residue 1477 GLN Chi-restraints excluded: chain A residue 1543 ASN Chi-restraints excluded: chain A residue 1562 LEU Chi-restraints excluded: chain A residue 1568 LEU Chi-restraints excluded: chain A residue 1626 VAL Chi-restraints excluded: chain A residue 1635 ILE Chi-restraints excluded: chain A residue 1662 ILE Chi-restraints excluded: chain A residue 1693 MET Chi-restraints excluded: chain B residue 52 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 114 random chunks: chunk 62 optimal weight: 5.9990 chunk 25 optimal weight: 1.9990 chunk 98 optimal weight: 1.9990 chunk 38 optimal weight: 0.9980 chunk 49 optimal weight: 0.9990 chunk 103 optimal weight: 0.7980 chunk 46 optimal weight: 1.9990 chunk 44 optimal weight: 0.5980 chunk 33 optimal weight: 3.9990 chunk 23 optimal weight: 0.7980 chunk 16 optimal weight: 5.9990 overall best weight: 0.8382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 883 HIS A1441 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4381 r_free = 0.4381 target = 0.200486 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3761 r_free = 0.3761 target = 0.142154 restraints weight = 11124.125| |-----------------------------------------------------------------------------| r_work (start): 0.3755 rms_B_bonded: 2.53 r_work: 0.3557 rms_B_bonded: 3.49 restraints_weight: 0.5000 r_work (final): 0.3557 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7559 moved from start: 0.4163 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 9167 Z= 0.207 Angle : 0.581 8.066 12456 Z= 0.301 Chirality : 0.036 0.191 1491 Planarity : 0.003 0.041 1510 Dihedral : 8.393 116.048 1544 Min Nonbonded Distance : 2.407 Molprobity Statistics. All-atom Clashscore : 9.13 Ramachandran Plot: Outliers : 0.09 % Allowed : 4.40 % Favored : 95.51 % Rotamer: Outliers : 5.62 % Allowed : 24.49 % Favored : 69.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.57 % Cis-general : 0.18 % 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: 0.86 (0.25), residues: 1136 helix: 1.53 (0.19), residues: 780 sheet: -1.86 (1.52), residues: 12 loop : -1.61 (0.34), residues: 344 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP A1715 HIS 0.003 0.000 HIS A 883 PHE 0.030 0.001 PHE A 778 TYR 0.019 0.001 TYR A 379 ARG 0.006 0.000 ARG A1305 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2272 Ramachandran restraints generated. 1136 Oldfield, 0 Emsley, 1136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2272 Ramachandran restraints generated. 1136 Oldfield, 0 Emsley, 1136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 234 residues out of total 1007 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 50 poor density : 184 time to evaluate : 0.996 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 136 MET cc_start: 0.6470 (tpp) cc_final: 0.5704 (tmm) REVERT: A 137 LEU cc_start: 0.8728 (tt) cc_final: 0.8416 (tp) REVERT: A 260 PHE cc_start: 0.8760 (t80) cc_final: 0.8495 (t80) REVERT: A 379 TYR cc_start: 0.8678 (OUTLIER) cc_final: 0.8116 (t80) REVERT: A 415 MET cc_start: 0.7569 (mmm) cc_final: 0.7262 (mmm) REVERT: A 901 GLU cc_start: 0.8060 (OUTLIER) cc_final: 0.7735 (mt-10) REVERT: A 1197 ARG cc_start: 0.7612 (ptt90) cc_final: 0.7406 (ptt-90) REVERT: A 1202 ARG cc_start: 0.7374 (ttm170) cc_final: 0.7087 (mtp-110) REVERT: A 1209 PHE cc_start: 0.8436 (t80) cc_final: 0.8050 (t80) REVERT: A 1302 LYS cc_start: 0.7266 (pttt) cc_final: 0.6904 (tttp) REVERT: A 1477 GLN cc_start: 0.8964 (OUTLIER) cc_final: 0.8573 (mm-40) REVERT: A 1543 ASN cc_start: 0.8488 (OUTLIER) cc_final: 0.8189 (t0) REVERT: A 1562 LEU cc_start: 0.8629 (OUTLIER) cc_final: 0.8348 (mm) REVERT: A 1653 MET cc_start: 0.6087 (mmt) cc_final: 0.5740 (mmm) REVERT: A 1664 LEU cc_start: 0.8031 (tp) cc_final: 0.7779 (tp) REVERT: A 1693 MET cc_start: 0.8559 (OUTLIER) cc_final: 0.8203 (ttp) outliers start: 50 outliers final: 33 residues processed: 221 average time/residue: 0.1705 time to fit residues: 56.1944 Evaluate side-chains 216 residues out of total 1007 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 39 poor density : 177 time to evaluate : 0.941 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 149 MET Chi-restraints excluded: chain A residue 158 THR Chi-restraints excluded: chain A residue 164 THR Chi-restraints excluded: chain A residue 248 VAL Chi-restraints excluded: chain A residue 291 THR Chi-restraints excluded: chain A residue 327 CYS Chi-restraints excluded: chain A residue 336 CYS Chi-restraints excluded: chain A residue 342 CYS Chi-restraints excluded: chain A residue 379 TYR Chi-restraints excluded: chain A residue 383 LEU Chi-restraints excluded: chain A residue 402 SER Chi-restraints excluded: chain A residue 408 LEU Chi-restraints excluded: chain A residue 742 MET Chi-restraints excluded: chain A residue 808 LEU Chi-restraints excluded: chain A residue 836 SER Chi-restraints excluded: chain A residue 843 LEU Chi-restraints excluded: chain A residue 846 VAL Chi-restraints excluded: chain A residue 873 ILE Chi-restraints excluded: chain A residue 901 GLU Chi-restraints excluded: chain A residue 909 CYS Chi-restraints excluded: chain A residue 918 CYS Chi-restraints excluded: chain A residue 1229 ILE Chi-restraints excluded: chain A residue 1241 LEU Chi-restraints excluded: chain A residue 1242 GLU Chi-restraints excluded: chain A residue 1255 GLU Chi-restraints excluded: chain A residue 1330 VAL Chi-restraints excluded: chain A residue 1339 VAL Chi-restraints excluded: chain A residue 1379 ILE Chi-restraints excluded: chain A residue 1392 THR Chi-restraints excluded: chain A residue 1460 SER Chi-restraints excluded: chain A residue 1477 GLN Chi-restraints excluded: chain A residue 1543 ASN Chi-restraints excluded: chain A residue 1562 LEU Chi-restraints excluded: chain A residue 1568 LEU Chi-restraints excluded: chain A residue 1626 VAL Chi-restraints excluded: chain A residue 1635 ILE Chi-restraints excluded: chain A residue 1662 ILE Chi-restraints excluded: chain A residue 1693 MET Chi-restraints excluded: chain B residue 52 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 114 random chunks: chunk 16 optimal weight: 10.0000 chunk 67 optimal weight: 0.5980 chunk 24 optimal weight: 1.9990 chunk 85 optimal weight: 2.9990 chunk 17 optimal weight: 7.9990 chunk 113 optimal weight: 9.9990 chunk 21 optimal weight: 0.7980 chunk 101 optimal weight: 0.6980 chunk 95 optimal weight: 5.9990 chunk 73 optimal weight: 0.5980 chunk 80 optimal weight: 1.9990 overall best weight: 0.9382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 131 HIS ** A 883 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4377 r_free = 0.4377 target = 0.200064 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3949 r_free = 0.3949 target = 0.155145 restraints weight = 11188.194| |-----------------------------------------------------------------------------| r_work (start): 0.3900 rms_B_bonded: 2.72 r_work: 0.3547 rms_B_bonded: 3.70 restraints_weight: 0.5000 r_work (final): 0.3547 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7613 moved from start: 0.4255 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 9167 Z= 0.216 Angle : 0.586 8.528 12456 Z= 0.304 Chirality : 0.037 0.214 1491 Planarity : 0.003 0.040 1510 Dihedral : 8.227 115.713 1544 Min Nonbonded Distance : 2.403 Molprobity Statistics. All-atom Clashscore : 9.35 Ramachandran Plot: Outliers : 0.09 % Allowed : 4.14 % Favored : 95.77 % Rotamer: Outliers : 5.51 % Allowed : 25.84 % Favored : 68.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.57 % Cis-general : 0.18 % 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 (0.25), residues: 1136 helix: 1.51 (0.19), residues: 781 sheet: -1.85 (1.53), residues: 12 loop : -1.64 (0.33), residues: 343 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.001 TRP A1715 HIS 0.006 0.001 HIS A 131 PHE 0.030 0.001 PHE A 778 TYR 0.020 0.001 TYR A 379 ARG 0.006 0.000 ARG A1305 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2272 Ramachandran restraints generated. 1136 Oldfield, 0 Emsley, 1136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2272 Ramachandran restraints generated. 1136 Oldfield, 0 Emsley, 1136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 236 residues out of total 1007 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 49 poor density : 187 time to evaluate : 0.953 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 136 MET cc_start: 0.6559 (tpp) cc_final: 0.5806 (tmm) REVERT: A 137 LEU cc_start: 0.8728 (tt) cc_final: 0.8416 (tp) REVERT: A 260 PHE cc_start: 0.8768 (t80) cc_final: 0.8486 (t80) REVERT: A 379 TYR cc_start: 0.8665 (OUTLIER) cc_final: 0.8134 (t80) REVERT: A 415 MET cc_start: 0.7550 (mmm) cc_final: 0.7270 (mmm) REVERT: A 749 MET cc_start: 0.9108 (tmm) cc_final: 0.8864 (tmm) REVERT: A 901 GLU cc_start: 0.8014 (OUTLIER) cc_final: 0.7447 (mt-10) REVERT: A 904 GLU cc_start: 0.8212 (OUTLIER) cc_final: 0.7787 (mp0) REVERT: A 1202 ARG cc_start: 0.7278 (ttm170) cc_final: 0.7052 (mtp-110) REVERT: A 1209 PHE cc_start: 0.8513 (t80) cc_final: 0.8185 (t80) REVERT: A 1302 LYS cc_start: 0.7277 (pttt) cc_final: 0.6905 (tttp) REVERT: A 1477 GLN cc_start: 0.8969 (OUTLIER) cc_final: 0.8577 (mm-40) REVERT: A 1543 ASN cc_start: 0.8546 (OUTLIER) cc_final: 0.8295 (t0) REVERT: A 1562 LEU cc_start: 0.8618 (OUTLIER) cc_final: 0.8345 (mm) REVERT: A 1664 LEU cc_start: 0.7923 (tp) cc_final: 0.7658 (tp) REVERT: A 1693 MET cc_start: 0.8563 (OUTLIER) cc_final: 0.8232 (ttp) outliers start: 49 outliers final: 38 residues processed: 223 average time/residue: 0.1703 time to fit residues: 56.5932 Evaluate side-chains 229 residues out of total 1007 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 45 poor density : 184 time to evaluate : 0.924 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 131 HIS Chi-restraints excluded: chain A residue 149 MET Chi-restraints excluded: chain A residue 158 THR Chi-restraints excluded: chain A residue 164 THR Chi-restraints excluded: chain A residue 221 THR Chi-restraints excluded: chain A residue 248 VAL Chi-restraints excluded: chain A residue 291 THR Chi-restraints excluded: chain A residue 327 CYS Chi-restraints excluded: chain A residue 336 CYS Chi-restraints excluded: chain A residue 342 CYS Chi-restraints excluded: chain A residue 379 TYR Chi-restraints excluded: chain A residue 383 LEU Chi-restraints excluded: chain A residue 402 SER Chi-restraints excluded: chain A residue 408 LEU Chi-restraints excluded: chain A residue 742 MET Chi-restraints excluded: chain A residue 808 LEU Chi-restraints excluded: chain A residue 830 ILE Chi-restraints excluded: chain A residue 836 SER Chi-restraints excluded: chain A residue 843 LEU Chi-restraints excluded: chain A residue 846 VAL Chi-restraints excluded: chain A residue 873 ILE Chi-restraints excluded: chain A residue 901 GLU Chi-restraints excluded: chain A residue 904 GLU Chi-restraints excluded: chain A residue 909 CYS Chi-restraints excluded: chain A residue 916 SER Chi-restraints excluded: chain A residue 918 CYS Chi-restraints excluded: chain A residue 1229 ILE Chi-restraints excluded: chain A residue 1231 LEU Chi-restraints excluded: chain A residue 1241 LEU Chi-restraints excluded: chain A residue 1242 GLU Chi-restraints excluded: chain A residue 1255 GLU Chi-restraints excluded: chain A residue 1330 VAL Chi-restraints excluded: chain A residue 1339 VAL Chi-restraints excluded: chain A residue 1379 ILE Chi-restraints excluded: chain A residue 1392 THR Chi-restraints excluded: chain A residue 1460 SER Chi-restraints excluded: chain A residue 1477 GLN Chi-restraints excluded: chain A residue 1543 ASN Chi-restraints excluded: chain A residue 1562 LEU Chi-restraints excluded: chain A residue 1568 LEU Chi-restraints excluded: chain A residue 1626 VAL Chi-restraints excluded: chain A residue 1635 ILE Chi-restraints excluded: chain A residue 1656 LEU Chi-restraints excluded: chain A residue 1693 MET Chi-restraints excluded: chain B residue 52 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 114 random chunks: chunk 74 optimal weight: 0.5980 chunk 70 optimal weight: 0.7980 chunk 86 optimal weight: 3.9990 chunk 12 optimal weight: 3.9990 chunk 80 optimal weight: 0.5980 chunk 60 optimal weight: 0.8980 chunk 26 optimal weight: 0.5980 chunk 35 optimal weight: 2.9990 chunk 89 optimal weight: 20.0000 chunk 72 optimal weight: 0.9980 chunk 27 optimal weight: 0.8980 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 131 HIS ** A 883 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4390 r_free = 0.4390 target = 0.201521 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 63)----------------| | r_work = 0.3763 r_free = 0.3763 target = 0.141827 restraints weight = 11067.474| |-----------------------------------------------------------------------------| r_work (start): 0.3755 rms_B_bonded: 2.09 r_work: 0.3614 rms_B_bonded: 3.00 restraints_weight: 0.5000 r_work: 0.3485 rms_B_bonded: 4.71 restraints_weight: 0.2500 r_work (final): 0.3485 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7623 moved from start: 0.4389 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 9167 Z= 0.192 Angle : 0.589 9.164 12456 Z= 0.301 Chirality : 0.037 0.207 1491 Planarity : 0.003 0.039 1510 Dihedral : 8.017 114.820 1544 Min Nonbonded Distance : 2.397 Molprobity Statistics. All-atom Clashscore : 9.02 Ramachandran Plot: Outliers : 0.18 % Allowed : 4.05 % Favored : 95.77 % Rotamer: Outliers : 5.39 % Allowed : 26.18 % Favored : 68.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.57 % Cis-general : 0.18 % 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: 0.86 (0.25), residues: 1136 helix: 1.49 (0.19), residues: 785 sheet: -1.78 (1.54), residues: 12 loop : -1.56 (0.34), residues: 339 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP A1715 HIS 0.015 0.001 HIS A 131 PHE 0.031 0.001 PHE A 778 TYR 0.018 0.001 TYR A1201 ARG 0.007 0.001 ARG A1305 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2272 Ramachandran restraints generated. 1136 Oldfield, 0 Emsley, 1136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2272 Ramachandran restraints generated. 1136 Oldfield, 0 Emsley, 1136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 240 residues out of total 1007 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 48 poor density : 192 time to evaluate : 0.879 Fit side-chains revert: symmetry clash REVERT: A 136 MET cc_start: 0.6567 (tpp) cc_final: 0.5780 (tmm) REVERT: A 137 LEU cc_start: 0.8728 (tt) cc_final: 0.8422 (tp) REVERT: A 196 TRP cc_start: 0.7617 (m-10) cc_final: 0.7380 (m-10) REVERT: A 260 PHE cc_start: 0.8803 (t80) cc_final: 0.8572 (t80) REVERT: A 379 TYR cc_start: 0.8690 (OUTLIER) cc_final: 0.8237 (t80) REVERT: A 415 MET cc_start: 0.7837 (mmm) cc_final: 0.7561 (mmm) REVERT: A 901 GLU cc_start: 0.8149 (OUTLIER) cc_final: 0.7575 (mt-10) REVERT: A 904 GLU cc_start: 0.8358 (OUTLIER) cc_final: 0.7931 (mp0) REVERT: A 1202 ARG cc_start: 0.7262 (ttm170) cc_final: 0.7040 (mtp-110) REVERT: A 1209 PHE cc_start: 0.8471 (t80) cc_final: 0.8101 (t80) REVERT: A 1255 GLU cc_start: 0.7401 (OUTLIER) cc_final: 0.7180 (tm-30) REVERT: A 1302 LYS cc_start: 0.7259 (pttt) cc_final: 0.6876 (tttp) REVERT: A 1477 GLN cc_start: 0.8973 (OUTLIER) cc_final: 0.8581 (mm-40) REVERT: A 1538 PHE cc_start: 0.7958 (OUTLIER) cc_final: 0.7653 (t80) REVERT: A 1543 ASN cc_start: 0.8548 (OUTLIER) cc_final: 0.8288 (t0) REVERT: A 1562 LEU cc_start: 0.8638 (OUTLIER) cc_final: 0.8361 (mm) REVERT: A 1693 MET cc_start: 0.8578 (OUTLIER) cc_final: 0.8224 (ttp) outliers start: 48 outliers final: 34 residues processed: 228 average time/residue: 0.1652 time to fit residues: 56.1326 Evaluate side-chains 226 residues out of total 1007 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 43 poor density : 183 time to evaluate : 0.953 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 131 HIS Chi-restraints excluded: chain A residue 149 MET Chi-restraints excluded: chain A residue 158 THR Chi-restraints excluded: chain A residue 164 THR Chi-restraints excluded: chain A residue 221 THR Chi-restraints excluded: chain A residue 248 VAL Chi-restraints excluded: chain A residue 291 THR Chi-restraints excluded: chain A residue 327 CYS Chi-restraints excluded: chain A residue 336 CYS Chi-restraints excluded: chain A residue 342 CYS Chi-restraints excluded: chain A residue 379 TYR Chi-restraints excluded: chain A residue 383 LEU Chi-restraints excluded: chain A residue 402 SER Chi-restraints excluded: chain A residue 742 MET Chi-restraints excluded: chain A residue 808 LEU Chi-restraints excluded: chain A residue 830 ILE Chi-restraints excluded: chain A residue 836 SER Chi-restraints excluded: chain A residue 843 LEU Chi-restraints excluded: chain A residue 846 VAL Chi-restraints excluded: chain A residue 873 ILE Chi-restraints excluded: chain A residue 901 GLU Chi-restraints excluded: chain A residue 904 GLU Chi-restraints excluded: chain A residue 909 CYS Chi-restraints excluded: chain A residue 916 SER Chi-restraints excluded: chain A residue 918 CYS Chi-restraints excluded: chain A residue 1229 ILE Chi-restraints excluded: chain A residue 1241 LEU Chi-restraints excluded: chain A residue 1242 GLU Chi-restraints excluded: chain A residue 1255 GLU Chi-restraints excluded: chain A residue 1339 VAL Chi-restraints excluded: chain A residue 1379 ILE Chi-restraints excluded: chain A residue 1392 THR Chi-restraints excluded: chain A residue 1460 SER Chi-restraints excluded: chain A residue 1477 GLN Chi-restraints excluded: chain A residue 1538 PHE Chi-restraints excluded: chain A residue 1543 ASN Chi-restraints excluded: chain A residue 1562 LEU Chi-restraints excluded: chain A residue 1568 LEU Chi-restraints excluded: chain A residue 1626 VAL Chi-restraints excluded: chain A residue 1635 ILE Chi-restraints excluded: chain A residue 1656 LEU Chi-restraints excluded: chain A residue 1693 MET Chi-restraints excluded: chain B residue 52 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 114 random chunks: chunk 58 optimal weight: 2.9990 chunk 51 optimal weight: 0.9990 chunk 17 optimal weight: 0.0040 chunk 95 optimal weight: 3.9990 chunk 96 optimal weight: 1.9990 chunk 30 optimal weight: 0.1980 chunk 47 optimal weight: 0.8980 chunk 42 optimal weight: 1.9990 chunk 61 optimal weight: 2.9990 chunk 12 optimal weight: 2.9990 chunk 101 optimal weight: 0.5980 overall best weight: 0.5394 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 131 HIS ** A 883 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4402 r_free = 0.4402 target = 0.202861 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 51)----------------| | r_work = 0.3800 r_free = 0.3800 target = 0.146751 restraints weight = 11091.688| |-----------------------------------------------------------------------------| r_work (start): 0.3793 rms_B_bonded: 2.53 r_work: 0.3596 rms_B_bonded: 3.37 restraints_weight: 0.5000 r_work (final): 0.3596 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7504 moved from start: 0.4533 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 9167 Z= 0.180 Angle : 0.612 11.068 12456 Z= 0.307 Chirality : 0.038 0.237 1491 Planarity : 0.003 0.038 1510 Dihedral : 7.874 113.517 1544 Min Nonbonded Distance : 2.388 Molprobity Statistics. All-atom Clashscore : 9.07 Ramachandran Plot: Outliers : 0.18 % Allowed : 4.31 % Favored : 95.51 % Rotamer: Outliers : 5.28 % Allowed : 26.85 % Favored : 67.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.57 % Cis-general : 0.18 % 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: 0.90 (0.26), residues: 1136 helix: 1.52 (0.19), residues: 785 sheet: -2.81 (1.38), residues: 12 loop : -1.49 (0.34), residues: 339 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP A1715 HIS 0.015 0.001 HIS A 131 PHE 0.032 0.001 PHE A 778 TYR 0.018 0.001 TYR A1201 ARG 0.007 0.001 ARG A1305 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2272 Ramachandran restraints generated. 1136 Oldfield, 0 Emsley, 1136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2272 Ramachandran restraints generated. 1136 Oldfield, 0 Emsley, 1136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 239 residues out of total 1007 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 47 poor density : 192 time to evaluate : 0.973 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 136 MET cc_start: 0.6547 (tpp) cc_final: 0.5671 (tmm) REVERT: A 137 LEU cc_start: 0.8705 (tt) cc_final: 0.8406 (tp) REVERT: A 196 TRP cc_start: 0.7550 (m-10) cc_final: 0.7317 (m-10) REVERT: A 260 PHE cc_start: 0.8765 (t80) cc_final: 0.8521 (t80) REVERT: A 379 TYR cc_start: 0.8678 (OUTLIER) cc_final: 0.8178 (t80) REVERT: A 415 MET cc_start: 0.7647 (mmm) cc_final: 0.7406 (mmm) REVERT: A 705 MET cc_start: 0.6188 (tpt) cc_final: 0.5983 (ptp) REVERT: A 749 MET cc_start: 0.9155 (tmm) cc_final: 0.8937 (tmm) REVERT: A 901 GLU cc_start: 0.7945 (OUTLIER) cc_final: 0.7384 (mt-10) REVERT: A 904 GLU cc_start: 0.8200 (OUTLIER) cc_final: 0.7756 (mp0) REVERT: A 1194 TRP cc_start: 0.6790 (m-10) cc_final: 0.6564 (m-90) REVERT: A 1202 ARG cc_start: 0.7290 (ttm170) cc_final: 0.7059 (mtp-110) REVERT: A 1209 PHE cc_start: 0.8420 (t80) cc_final: 0.8049 (t80) REVERT: A 1302 LYS cc_start: 0.7217 (pttt) cc_final: 0.6842 (tttp) REVERT: A 1477 GLN cc_start: 0.8957 (OUTLIER) cc_final: 0.8569 (mm-40) REVERT: A 1538 PHE cc_start: 0.7905 (OUTLIER) cc_final: 0.7606 (t80) REVERT: A 1543 ASN cc_start: 0.8414 (OUTLIER) cc_final: 0.7886 (t0) REVERT: A 1547 MET cc_start: 0.6871 (mtm) cc_final: 0.6491 (mtm) REVERT: A 1562 LEU cc_start: 0.8595 (OUTLIER) cc_final: 0.8330 (mm) REVERT: A 1664 LEU cc_start: 0.7690 (tp) cc_final: 0.7457 (mt) REVERT: A 1693 MET cc_start: 0.8495 (OUTLIER) cc_final: 0.8122 (ttp) outliers start: 47 outliers final: 33 residues processed: 226 average time/residue: 0.1686 time to fit residues: 56.8784 Evaluate side-chains 228 residues out of total 1007 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 41 poor density : 187 time to evaluate : 0.923 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 131 HIS Chi-restraints excluded: chain A residue 149 MET Chi-restraints excluded: chain A residue 158 THR Chi-restraints excluded: chain A residue 164 THR Chi-restraints excluded: chain A residue 221 THR Chi-restraints excluded: chain A residue 248 VAL Chi-restraints excluded: chain A residue 327 CYS Chi-restraints excluded: chain A residue 336 CYS Chi-restraints excluded: chain A residue 342 CYS Chi-restraints excluded: chain A residue 379 TYR Chi-restraints excluded: chain A residue 383 LEU Chi-restraints excluded: chain A residue 402 SER Chi-restraints excluded: chain A residue 742 MET Chi-restraints excluded: chain A residue 808 LEU Chi-restraints excluded: chain A residue 830 ILE Chi-restraints excluded: chain A residue 836 SER Chi-restraints excluded: chain A residue 843 LEU Chi-restraints excluded: chain A residue 846 VAL Chi-restraints excluded: chain A residue 873 ILE Chi-restraints excluded: chain A residue 901 GLU Chi-restraints excluded: chain A residue 904 GLU Chi-restraints excluded: chain A residue 909 CYS Chi-restraints excluded: chain A residue 916 SER Chi-restraints excluded: chain A residue 918 CYS Chi-restraints excluded: chain A residue 1229 ILE Chi-restraints excluded: chain A residue 1241 LEU Chi-restraints excluded: chain A residue 1242 GLU Chi-restraints excluded: chain A residue 1330 VAL Chi-restraints excluded: chain A residue 1339 VAL Chi-restraints excluded: chain A residue 1379 ILE Chi-restraints excluded: chain A residue 1392 THR Chi-restraints excluded: chain A residue 1424 MET Chi-restraints excluded: chain A residue 1460 SER Chi-restraints excluded: chain A residue 1477 GLN Chi-restraints excluded: chain A residue 1538 PHE Chi-restraints excluded: chain A residue 1543 ASN Chi-restraints excluded: chain A residue 1562 LEU Chi-restraints excluded: chain A residue 1568 LEU Chi-restraints excluded: chain A residue 1626 VAL Chi-restraints excluded: chain A residue 1635 ILE Chi-restraints excluded: chain A residue 1693 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 114 random chunks: chunk 49 optimal weight: 1.9990 chunk 80 optimal weight: 1.9990 chunk 8 optimal weight: 8.9990 chunk 30 optimal weight: 0.3980 chunk 87 optimal weight: 6.9990 chunk 106 optimal weight: 0.7980 chunk 54 optimal weight: 3.9990 chunk 48 optimal weight: 0.6980 chunk 81 optimal weight: 0.1980 chunk 84 optimal weight: 1.9990 chunk 6 optimal weight: 4.9990 overall best weight: 0.8182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 131 HIS ** A 883 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4391 r_free = 0.4391 target = 0.201704 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3960 r_free = 0.3960 target = 0.155996 restraints weight = 11067.974| |-----------------------------------------------------------------------------| r_work (start): 0.3906 rms_B_bonded: 2.45 r_work: 0.3579 rms_B_bonded: 3.46 restraints_weight: 0.5000 r_work (final): 0.3579 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7583 moved from start: 0.4589 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 9167 Z= 0.211 Angle : 0.611 10.396 12456 Z= 0.309 Chirality : 0.037 0.239 1491 Planarity : 0.004 0.039 1510 Dihedral : 7.913 113.374 1544 Min Nonbonded Distance : 2.388 Molprobity Statistics. All-atom Clashscore : 8.79 Ramachandran Plot: Outliers : 0.18 % Allowed : 4.31 % Favored : 95.51 % Rotamer: Outliers : 4.94 % Allowed : 27.08 % Favored : 67.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.57 % Cis-general : 0.18 % 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: 0.86 (0.26), residues: 1136 helix: 1.51 (0.19), residues: 783 sheet: -3.59 (1.20), residues: 12 loop : -1.51 (0.34), residues: 341 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.001 TRP A1715 HIS 0.016 0.001 HIS A 131 PHE 0.031 0.001 PHE A 778 TYR 0.019 0.001 TYR A 379 ARG 0.007 0.001 ARG A1305 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 5130.77 seconds wall clock time: 88 minutes 40.62 seconds (5320.62 seconds total)