Starting phenix.real_space_refine on Tue Jul 29 19:17:34 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7ckl_30387/07_2025/7ckl_30387.cif Found real_map, /net/cci-nas-00/data/ceres_data/7ckl_30387/07_2025/7ckl_30387.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.88 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/7ckl_30387/07_2025/7ckl_30387.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7ckl_30387/07_2025/7ckl_30387.map" model { file = "/net/cci-nas-00/data/ceres_data/7ckl_30387/07_2025/7ckl_30387.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7ckl_30387/07_2025/7ckl_30387.cif" } resolution = 3.88 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.007 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 6 Type Number sf(0) Gaussians Mn 1 7.51 5 Zn 2 6.06 5 S 82 5.16 5 C 7343 2.51 5 N 1938 2.21 5 O 2155 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 95 residue(s): 0.04s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5711/modules/chem_data/mon_lib" Total number of atoms: 11521 Number of models: 1 Model: "" Number of chains: 4 Chain: "A" Number of atoms: 11137 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1415, 11137 Classifications: {'peptide': 1415} Incomplete info: {'truncation_to_alanine': 69} Link IDs: {'PTRANS': 43, 'TRANS': 1371} Chain breaks: 17 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 255 Unresolved non-hydrogen angles: 321 Unresolved non-hydrogen dihedrals: 207 Unresolved non-hydrogen chiralities: 22 Planarities with less than four sites: {'GLN:plan1': 6, 'HIS:plan': 1, 'TYR:plan': 3, 'ASN:plan1': 2, 'ASP:plan': 4, 'PHE:plan': 3, 'GLU:plan': 9, 'ARG:plan': 5} Unresolved non-hydrogen planarities: 147 Chain: "B" Number of atoms: 381 Number of conformers: 1 Conformer: "" Number of residues, atoms: 49, 381 Classifications: {'peptide': 49} Link IDs: {'PTRANS': 4, 'TRANS': 44} Chain: "A" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' MN': 1} Classifications: {'undetermined': 1} Chain: "B" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' ZN': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 11192 SG CYS B 31 16.943 55.949 31.813 1.00125.91 S ATOM 11213 SG CYS B 34 17.543 60.081 32.522 1.00113.55 S ATOM 11350 SG CYS B 50 15.013 58.009 29.830 1.00158.06 S ATOM 11372 SG CYS B 53 18.328 57.675 29.156 1.00152.26 S ATOM 11298 SG CYS B 44 17.566 45.961 30.824 1.00171.86 S ATOM 11451 SG CYS B 64 20.438 47.396 29.537 1.00165.66 S ATOM 11472 SG CYS B 67 20.599 45.550 32.419 1.00176.90 S Time building chain proxies: 7.35, per 1000 atoms: 0.64 Number of scatterers: 11521 At special positions: 0 Unit cell: (123.76, 114.24, 116.96, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) Zn 2 29.99 Mn 1 24.99 S 82 16.00 O 2155 8.00 N 1938 7.00 C 7343 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=1, symmetry=0 Simple disulfide: pdb=" SG CYS A1692 " - pdb=" SG CYS A1792 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 3.13 Conformation dependent library (CDL) restraints added in 1.4 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN B 101 " pdb="ZN ZN B 101 " - pdb=" SG CYS B 31 " pdb="ZN ZN B 101 " - pdb=" SG CYS B 50 " pdb="ZN ZN B 101 " - pdb=" SG CYS B 53 " pdb="ZN ZN B 101 " - pdb=" SG CYS B 34 " pdb=" ZN B 102 " pdb="ZN ZN B 102 " - pdb=" NE2 HIS B 47 " pdb="ZN ZN B 102 " - pdb=" SG CYS B 67 " pdb="ZN ZN B 102 " - pdb=" SG CYS B 44 " pdb="ZN ZN B 102 " - pdb=" SG CYS B 64 " Number of angles added : 9 2852 Ramachandran restraints generated. 1426 Oldfield, 0 Emsley, 1426 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2804 Finding SS restraints... Secondary structure from input PDB file: 65 helices and 11 sheets defined 58.2% alpha, 6.7% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.46 Creating SS restraints... Processing helix chain 'A' and resid 1 through 15 removed outlier: 4.021A pdb=" N ILE A 5 " --> pdb=" O MET A 1 " (cutoff:3.500A) Processing helix chain 'A' and resid 21 through 31 removed outlier: 3.624A pdb=" N GLN A 25 " --> pdb=" O ARG A 21 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N VAL A 31 " --> pdb=" O LEU A 27 " (cutoff:3.500A) Processing helix chain 'A' and resid 38 through 58 Processing helix chain 'A' and resid 68 through 76 Processing helix chain 'A' and resid 108 through 132 Processing helix chain 'A' and resid 153 through 168 Processing helix chain 'A' and resid 171 through 177 Processing helix chain 'A' and resid 179 through 191 Processing helix chain 'A' and resid 212 through 221 Processing helix chain 'A' and resid 232 through 252 Processing helix chain 'A' and resid 262 through 272 Processing helix chain 'A' and resid 283 through 292 removed outlier: 3.613A pdb=" N LYS A 292 " --> pdb=" O THR A 288 " (cutoff:3.500A) Processing helix chain 'A' and resid 295 through 301 Processing helix chain 'A' and resid 320 through 332 Processing helix chain 'A' and resid 340 through 363 removed outlier: 3.790A pdb=" N ARG A 362 " --> pdb=" O HIS A 358 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N LYS A 363 " --> pdb=" O ASP A 359 " (cutoff:3.500A) Processing helix chain 'A' and resid 377 through 379 No H-bonds generated for 'chain 'A' and resid 377 through 379' Processing helix chain 'A' and resid 384 through 401 removed outlier: 4.054A pdb=" N VAL A 401 " --> pdb=" O ARG A 397 " (cutoff:3.500A) Processing helix chain 'A' and resid 416 through 436 Processing helix chain 'A' and resid 440 through 445 Processing helix chain 'A' and resid 454 through 461 Processing helix chain 'A' and resid 493 through 510 Processing helix chain 'A' and resid 578 through 582 removed outlier: 3.590A pdb=" N ARG A 581 " --> pdb=" O ASP A 578 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N TYR A 582 " --> pdb=" O PRO A 579 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 578 through 582' Processing helix chain 'A' and resid 589 through 603 removed outlier: 4.401A pdb=" N GLN A 593 " --> pdb=" O ALA A 589 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N ILE A 603 " --> pdb=" O MET A 599 " (cutoff:3.500A) Processing helix chain 'A' and resid 604 through 607 removed outlier: 4.645A pdb=" N ASN A 607 " --> pdb=" O GLU A 604 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 604 through 607' Processing helix chain 'A' and resid 612 through 630 Processing helix chain 'A' and resid 632 through 650 removed outlier: 4.048A pdb=" N VAL A 650 " --> pdb=" O ILE A 646 " (cutoff:3.500A) Processing helix chain 'A' and resid 657 through 663 Processing helix chain 'A' and resid 669 through 686 removed outlier: 3.723A pdb=" N LEU A 673 " --> pdb=" O ASP A 669 " (cutoff:3.500A) Processing helix chain 'A' and resid 693 through 707 removed outlier: 3.603A pdb=" N ARG A 697 " --> pdb=" O MET A 693 " (cutoff:3.500A) Processing helix chain 'A' and resid 708 through 711 Processing helix chain 'A' and resid 717 through 737 removed outlier: 3.683A pdb=" N ASP A 721 " --> pdb=" O ASP A 717 " (cutoff:3.500A) Proline residue: A 732 - end of helix Processing helix chain 'A' and resid 748 through 762 removed outlier: 3.662A pdb=" N LEU A 752 " --> pdb=" O THR A 748 " (cutoff:3.500A) Processing helix chain 'A' and resid 782 through 795 Processing helix chain 'A' and resid 847 through 862 Processing helix chain 'A' and resid 873 through 885 Processing helix chain 'A' and resid 886 through 890 Processing helix chain 'A' and resid 902 through 910 removed outlier: 3.556A pdb=" N SER A 910 " --> pdb=" O ASP A 906 " (cutoff:3.500A) Processing helix chain 'A' and resid 916 through 929 Processing helix chain 'A' and resid 1139 through 1159 Processing helix chain 'A' and resid 1167 through 1184 removed outlier: 3.629A pdb=" N MET A1184 " --> pdb=" O LEU A1180 " (cutoff:3.500A) Processing helix chain 'A' and resid 1195 through 1200 removed outlier: 3.662A pdb=" N MET A1200 " --> pdb=" O TRP A1196 " (cutoff:3.500A) Processing helix chain 'A' and resid 1201 through 1211 removed outlier: 3.619A pdb=" N PHE A1205 " --> pdb=" O CYS A1201 " (cutoff:3.500A) Processing helix chain 'A' and resid 1225 through 1238 Processing helix chain 'A' and resid 1244 through 1261 removed outlier: 3.531A pdb=" N VAL A1248 " --> pdb=" O PRO A1244 " (cutoff:3.500A) Processing helix chain 'A' and resid 1269 through 1280 Processing helix chain 'A' and resid 1299 through 1323 Processing helix chain 'A' and resid 1340 through 1350 Processing helix chain 'A' and resid 1350 through 1368 removed outlier: 3.523A pdb=" N PHE A1354 " --> pdb=" O ASP A1350 " (cutoff:3.500A) Processing helix chain 'A' and resid 1398 through 1409 removed outlier: 3.590A pdb=" N PHE A1402 " --> pdb=" O LEU A1398 " (cutoff:3.500A) Processing helix chain 'A' and resid 1414 through 1433 Processing helix chain 'A' and resid 1435 through 1453 removed outlier: 3.766A pdb=" N CYS A1439 " --> pdb=" O PRO A1435 " (cutoff:3.500A) Processing helix chain 'A' and resid 1475 through 1488 Processing helix chain 'A' and resid 1490 through 1508 removed outlier: 3.750A pdb=" N LYS A1494 " --> pdb=" O ASP A1490 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N THR A1508 " --> pdb=" O ASN A1504 " (cutoff:3.500A) Processing helix chain 'A' and resid 1512 through 1520 removed outlier: 3.560A pdb=" N THR A1516 " --> pdb=" O HIS A1512 " (cutoff:3.500A) removed outlier: 4.329A pdb=" N THR A1517 " --> pdb=" O GLU A1513 " (cutoff:3.500A) removed outlier: 5.142A pdb=" N ASN A1518 " --> pdb=" O GLU A1514 " (cutoff:3.500A) Processing helix chain 'A' and resid 1523 through 1536 removed outlier: 3.968A pdb=" N LYS A1529 " --> pdb=" O LEU A1525 " (cutoff:3.500A) Processing helix chain 'A' and resid 1581 through 1586 removed outlier: 4.177A pdb=" N ILE A1586 " --> pdb=" O ILE A1582 " (cutoff:3.500A) Processing helix chain 'A' and resid 1614 through 1626 Processing helix chain 'A' and resid 1640 through 1650 removed outlier: 3.528A pdb=" N ILE A1644 " --> pdb=" O TYR A1640 " (cutoff:3.500A) Processing helix chain 'A' and resid 1678 through 1681 Processing helix chain 'A' and resid 1686 through 1701 Processing helix chain 'A' and resid 1703 through 1707 Processing helix chain 'A' and resid 1744 through 1753 Processing helix chain 'A' and resid 1753 through 1759 Processing helix chain 'A' and resid 1782 through 1791 removed outlier: 4.741A pdb=" N ASP A1789 " --> pdb=" O CYS A1785 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N VAL A1790 " --> pdb=" O VAL A1786 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N ASN A1791 " --> pdb=" O ALA A1787 " (cutoff:3.500A) Processing helix chain 'B' and resid 51 through 58 Processing sheet with id=AA1, first strand: chain 'A' and resid 61 through 62 removed outlier: 3.690A pdb=" N GLY A 90 " --> pdb=" O LEU A 101 " (cutoff:3.500A) removed outlier: 6.228A pdb=" N LEU A 98 " --> pdb=" O ILE A 138 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N LEU A 140 " --> pdb=" O LEU A 98 " (cutoff:3.500A) removed outlier: 6.095A pdb=" N LEU A 100 " --> pdb=" O LEU A 140 " (cutoff:3.500A) removed outlier: 7.295A pdb=" N ASP A 142 " --> pdb=" O LEU A 100 " (cutoff:3.500A) removed outlier: 6.491A pdb=" N GLU A 102 " --> pdb=" O ASP A 142 " (cutoff:3.500A) removed outlier: 7.598A pdb=" N ARG A 144 " --> pdb=" O GLU A 102 " (cutoff:3.500A) removed outlier: 6.554A pdb=" N PHE A 104 " --> pdb=" O ARG A 144 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 207 through 208 removed outlier: 6.096A pdb=" N LEU A 207 " --> pdb=" O TYR A1109 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA2 Processing sheet with id=AA3, first strand: chain 'A' and resid 258 through 260 Processing sheet with id=AA4, first strand: chain 'A' and resid 373 through 376 removed outlier: 3.837A pdb=" N ARG A 380 " --> pdb=" O SER A 376 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 537 through 542 removed outlier: 6.598A pdb=" N LYS A 560 " --> pdb=" O TYR A 576 " (cutoff:3.500A) removed outlier: 4.619A pdb=" N TYR A 576 " --> pdb=" O LYS A 560 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N TYR A 562 " --> pdb=" O SER A 574 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N SER A 574 " --> pdb=" O TYR A 562 " (cutoff:3.500A) removed outlier: 6.632A pdb=" N ILE A 564 " --> pdb=" O VAL A 572 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 1133 through 1138 removed outlier: 7.231A pdb=" N PHE A1121 " --> pdb=" O GLU A1242 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 1326 through 1330 Processing sheet with id=AA8, first strand: chain 'A' and resid 1383 through 1385 Processing sheet with id=AA9, first strand: chain 'A' and resid 1548 through 1550 Processing sheet with id=AB1, first strand: chain 'A' and resid 1631 through 1632 removed outlier: 3.604A pdb=" N VAL A1631 " --> pdb=" O LEU A1639 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'B' and resid 41 through 43 613 hydrogen bonds defined for protein. 1785 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 4.32 Time building geometry restraints manager: 3.70 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.35: 3724 1.35 - 1.46: 2639 1.46 - 1.58: 5241 1.58 - 1.70: 0 1.70 - 1.82: 121 Bond restraints: 11725 Sorted by residual: bond pdb=" N ASP A1467 " pdb=" CA ASP A1467 " ideal model delta sigma weight residual 1.458 1.490 -0.032 1.22e-02 6.72e+03 6.71e+00 bond pdb=" C PHE A 583 " pdb=" N PRO A 584 " ideal model delta sigma weight residual 1.337 1.351 -0.014 9.80e-03 1.04e+04 2.06e+00 bond pdb=" CA VAL A1434 " pdb=" CB VAL A1434 " ideal model delta sigma weight residual 1.537 1.524 0.014 1.29e-02 6.01e+03 1.12e+00 bond pdb=" C VAL A1468 " pdb=" O VAL A1468 " ideal model delta sigma weight residual 1.236 1.248 -0.012 1.19e-02 7.06e+03 1.06e+00 bond pdb=" C TRP A1392 " pdb=" O TRP A1392 " ideal model delta sigma weight residual 1.235 1.247 -0.011 1.12e-02 7.97e+03 1.03e+00 ... (remaining 11720 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.67: 15538 1.67 - 3.34: 241 3.34 - 5.01: 43 5.01 - 6.68: 6 6.68 - 8.34: 4 Bond angle restraints: 15832 Sorted by residual: angle pdb=" N ARG A1469 " pdb=" CA ARG A1469 " pdb=" C ARG A1469 " ideal model delta sigma weight residual 114.62 107.07 7.55 1.14e+00 7.69e-01 4.39e+01 angle pdb=" C ASP A1467 " pdb=" N VAL A1468 " pdb=" CA VAL A1468 " ideal model delta sigma weight residual 121.97 130.31 -8.34 1.80e+00 3.09e-01 2.15e+01 angle pdb=" CA GLU A 929 " pdb=" C GLU A 929 " pdb=" N PRO A 930 " ideal model delta sigma weight residual 120.81 117.23 3.58 8.60e-01 1.35e+00 1.73e+01 angle pdb=" N ASP A1467 " pdb=" CA ASP A1467 " pdb=" C ASP A1467 " ideal model delta sigma weight residual 111.56 106.02 5.54 1.38e+00 5.25e-01 1.61e+01 angle pdb=" O ASP A1467 " pdb=" C ASP A1467 " pdb=" N VAL A1468 " ideal model delta sigma weight residual 122.19 127.11 -4.92 1.34e+00 5.57e-01 1.35e+01 ... (remaining 15827 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.74: 6530 17.74 - 35.47: 498 35.47 - 53.21: 73 53.21 - 70.95: 9 70.95 - 88.68: 15 Dihedral angle restraints: 7125 sinusoidal: 2824 harmonic: 4301 Sorted by residual: dihedral pdb=" CA VAL A1468 " pdb=" C VAL A1468 " pdb=" N ARG A1469 " pdb=" CA ARG A1469 " ideal model delta harmonic sigma weight residual 180.00 157.52 22.48 0 5.00e+00 4.00e-02 2.02e+01 dihedral pdb=" CA THR A 746 " pdb=" C THR A 746 " pdb=" N ALA A 747 " pdb=" CA ALA A 747 " ideal model delta harmonic sigma weight residual -180.00 -162.16 -17.84 0 5.00e+00 4.00e-02 1.27e+01 dihedral pdb=" CB GLU A 41 " pdb=" CG GLU A 41 " pdb=" CD GLU A 41 " pdb=" OE1 GLU A 41 " ideal model delta sinusoidal sigma weight residual 0.00 -88.35 88.35 1 3.00e+01 1.11e-03 1.04e+01 ... (remaining 7122 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.037: 1295 0.037 - 0.074: 407 0.074 - 0.111: 101 0.111 - 0.148: 14 0.148 - 0.185: 2 Chirality restraints: 1819 Sorted by residual: chirality pdb=" CB ILE A 451 " pdb=" CA ILE A 451 " pdb=" CG1 ILE A 451 " pdb=" CG2 ILE A 451 " both_signs ideal model delta sigma weight residual False 2.64 2.46 0.18 2.00e-01 2.50e+01 8.53e-01 chirality pdb=" CA ILE A 667 " pdb=" N ILE A 667 " pdb=" C ILE A 667 " pdb=" CB ILE A 667 " both_signs ideal model delta sigma weight residual False 2.43 2.59 -0.15 2.00e-01 2.50e+01 5.83e-01 chirality pdb=" CB VAL A 332 " pdb=" CA VAL A 332 " pdb=" CG1 VAL A 332 " pdb=" CG2 VAL A 332 " both_signs ideal model delta sigma weight residual False -2.63 -2.48 -0.15 2.00e-01 2.50e+01 5.36e-01 ... (remaining 1816 not shown) Planarity restraints: 2001 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C VAL A1396 " -0.027 5.00e-02 4.00e+02 4.04e-02 2.61e+00 pdb=" N PRO A1397 " 0.070 5.00e-02 4.00e+02 pdb=" CA PRO A1397 " -0.021 5.00e-02 4.00e+02 pdb=" CD PRO A1397 " -0.023 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLU A1414 " 0.025 5.00e-02 4.00e+02 3.86e-02 2.38e+00 pdb=" N PRO A1415 " -0.067 5.00e-02 4.00e+02 pdb=" CA PRO A1415 " 0.020 5.00e-02 4.00e+02 pdb=" CD PRO A1415 " 0.022 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA VAL A1468 " 0.007 2.00e-02 2.50e+03 1.39e-02 1.94e+00 pdb=" C VAL A1468 " -0.024 2.00e-02 2.50e+03 pdb=" O VAL A1468 " 0.009 2.00e-02 2.50e+03 pdb=" N ARG A1469 " 0.008 2.00e-02 2.50e+03 ... (remaining 1998 not shown) Histogram of nonbonded interaction distances: 2.24 - 2.78: 2450 2.78 - 3.31: 11760 3.31 - 3.84: 18557 3.84 - 4.37: 21087 4.37 - 4.90: 35793 Nonbonded interactions: 89647 Sorted by model distance: nonbonded pdb=" O ASP A 129 " pdb=" OG SER A 132 " model vdw 2.244 3.040 nonbonded pdb=" O GLU A1523 " pdb=" OG SER A1527 " model vdw 2.258 3.040 nonbonded pdb=" OH TYR A1519 " pdb=" O SER A1527 " model vdw 2.263 3.040 nonbonded pdb=" O GLN A 172 " pdb=" OG SER A 176 " model vdw 2.267 3.040 nonbonded pdb=" O ILE A1648 " pdb=" OG1 THR A1651 " model vdw 2.269 3.040 ... (remaining 89642 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 group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.470 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: 0.020 Extract box with map and model: 0.530 Check model and map are aligned: 0.110 Set scattering table: 0.140 Process input model: 33.260 Find NCS groups from input model: 0.140 Set up NCS constraints: 0.050 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.950 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 37.680 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7535 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.222 11734 Z= 0.143 Angle : 0.698 20.607 15843 Z= 0.333 Chirality : 0.038 0.185 1819 Planarity : 0.003 0.040 2001 Dihedral : 13.089 88.684 4318 Min Nonbonded Distance : 2.244 Molprobity Statistics. All-atom Clashscore : 10.45 Ramachandran Plot: Outliers : 0.07 % Allowed : 6.80 % Favored : 93.13 % Rotamer: Outliers : 0.00 % Allowed : 5.03 % Favored : 94.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.17 (0.20), residues: 1426 helix: -0.18 (0.16), residues: 792 sheet: -1.51 (0.52), residues: 92 loop : -3.41 (0.21), residues: 542 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP A1666 HIS 0.003 0.001 HIS A1287 PHE 0.015 0.001 PHE A 541 TYR 0.008 0.001 TYR A 654 ARG 0.002 0.000 ARG A1476 Details of bonding type rmsd hydrogen bonds : bond 0.12117 ( 613) hydrogen bonds : angle 4.79178 ( 1785) metal coordination : bond 0.10042 ( 8) metal coordination : angle 17.48171 ( 9) SS BOND : bond 0.00148 ( 1) SS BOND : angle 0.92409 ( 2) covalent geometry : bond 0.00243 (11725) covalent geometry : angle 0.56022 (15832) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2852 Ramachandran restraints generated. 1426 Oldfield, 0 Emsley, 1426 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2852 Ramachandran restraints generated. 1426 Oldfield, 0 Emsley, 1426 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 327 residues out of total 1343 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 327 time to evaluate : 1.382 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 329 LEU cc_start: 0.8757 (mt) cc_final: 0.8530 (mt) REVERT: A 456 TYR cc_start: 0.7543 (t80) cc_final: 0.6928 (t80) REVERT: A 511 LYS cc_start: 0.8365 (pptt) cc_final: 0.8144 (pttm) REVERT: A 593 GLN cc_start: 0.8225 (tp-100) cc_final: 0.7889 (tp-100) REVERT: A 647 MET cc_start: 0.8154 (tpt) cc_final: 0.7928 (tpt) REVERT: A 664 GLU cc_start: 0.7943 (tp30) cc_final: 0.7476 (tp30) REVERT: A 665 GLU cc_start: 0.8030 (tt0) cc_final: 0.7813 (mm-30) REVERT: A 753 ASP cc_start: 0.8306 (m-30) cc_final: 0.7544 (m-30) REVERT: A 1150 GLU cc_start: 0.8357 (mm-30) cc_final: 0.7289 (tp30) REVERT: A 1154 GLU cc_start: 0.8589 (tm-30) cc_final: 0.8158 (tp30) REVERT: A 1199 MET cc_start: 0.8216 (mmt) cc_final: 0.7895 (mmt) REVERT: A 1240 MET cc_start: 0.6876 (mtt) cc_final: 0.6591 (mtt) REVERT: A 1299 LEU cc_start: 0.8694 (mt) cc_final: 0.8489 (mt) REVERT: A 1300 HIS cc_start: 0.7524 (t-170) cc_final: 0.7077 (t-170) REVERT: A 1301 ASN cc_start: 0.8892 (m-40) cc_final: 0.8018 (m-40) REVERT: A 1408 HIS cc_start: 0.6762 (m-70) cc_final: 0.6558 (m90) REVERT: A 1463 ASN cc_start: 0.8437 (t0) cc_final: 0.8216 (t0) REVERT: A 1470 ASP cc_start: 0.7427 (p0) cc_final: 0.7123 (p0) REVERT: A 1531 LEU cc_start: 0.8981 (pp) cc_final: 0.8745 (pp) REVERT: A 1672 LEU cc_start: 0.8064 (tp) cc_final: 0.7863 (tt) REVERT: B 26 LEU cc_start: 0.6300 (mp) cc_final: 0.5624 (mp) REVERT: B 43 GLU cc_start: 0.8983 (tt0) cc_final: 0.8641 (tp30) REVERT: B 47 HIS cc_start: 0.7851 (p90) cc_final: 0.7502 (p90) REVERT: B 48 TYR cc_start: 0.8301 (m-10) cc_final: 0.8021 (m-10) REVERT: B 51 LEU cc_start: 0.8946 (tp) cc_final: 0.8731 (tt) REVERT: B 56 LEU cc_start: 0.8742 (tp) cc_final: 0.8434 (tt) outliers start: 0 outliers final: 0 residues processed: 327 average time/residue: 0.2496 time to fit residues: 115.2039 Evaluate side-chains 227 residues out of total 1343 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 227 time to evaluate : 1.524 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 145 random chunks: chunk 122 optimal weight: 0.9980 chunk 109 optimal weight: 3.9990 chunk 60 optimal weight: 6.9990 chunk 37 optimal weight: 1.9990 chunk 74 optimal weight: 7.9990 chunk 58 optimal weight: 0.5980 chunk 113 optimal weight: 1.9990 chunk 43 optimal weight: 0.2980 chunk 69 optimal weight: 0.6980 chunk 84 optimal weight: 0.9980 chunk 131 optimal weight: 0.7980 overall best weight: 0.6780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 136 ASN A 290 GLN A 321 GLN ** A 323 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 567 ASN A 593 GLN A 655 HIS A 703 ASN ** A 738 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 794 ASN A1211 ASN A1287 HIS A1315 ASN A1408 HIS A1409 ASN A1432 ASN A1483 GLN A1504 ASN A1518 ASN A1587 GLN A1638 ASN A1664 GLN B 52 ASN Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4140 r_free = 0.4140 target = 0.154227 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3548 r_free = 0.3548 target = 0.110110 restraints weight = 22007.235| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3557 r_free = 0.3557 target = 0.110856 restraints weight = 12703.382| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3577 r_free = 0.3577 target = 0.112118 restraints weight = 9827.962| |-----------------------------------------------------------------------------| r_work (final): 0.3545 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7516 moved from start: 0.1796 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 11734 Z= 0.117 Angle : 0.623 10.028 15843 Z= 0.306 Chirality : 0.040 0.183 1819 Planarity : 0.004 0.042 2001 Dihedral : 3.941 23.439 1557 Min Nonbonded Distance : 2.361 Molprobity Statistics. All-atom Clashscore : 9.22 Ramachandran Plot: Outliers : 0.07 % Allowed : 6.59 % Favored : 93.34 % Rotamer: Outliers : 1.65 % Allowed : 12.25 % Favored : 86.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.97 (0.22), residues: 1426 helix: 0.90 (0.18), residues: 803 sheet: -1.24 (0.53), residues: 89 loop : -3.07 (0.23), residues: 534 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP A1688 HIS 0.004 0.001 HIS A 76 PHE 0.028 0.001 PHE A1274 TYR 0.013 0.001 TYR A1276 ARG 0.007 0.001 ARG A1501 Details of bonding type rmsd hydrogen bonds : bond 0.03440 ( 613) hydrogen bonds : angle 3.96214 ( 1785) metal coordination : bond 0.00441 ( 8) metal coordination : angle 2.76523 ( 9) SS BOND : bond 0.00267 ( 1) SS BOND : angle 0.79015 ( 2) covalent geometry : bond 0.00256 (11725) covalent geometry : angle 0.61969 (15832) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2852 Ramachandran restraints generated. 1426 Oldfield, 0 Emsley, 1426 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2852 Ramachandran restraints generated. 1426 Oldfield, 0 Emsley, 1426 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 271 residues out of total 1343 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 250 time to evaluate : 1.316 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 230 THR cc_start: 0.8761 (m) cc_final: 0.8415 (m) REVERT: A 329 LEU cc_start: 0.8545 (mt) cc_final: 0.8205 (mt) REVERT: A 333 LYS cc_start: 0.8218 (tptt) cc_final: 0.7905 (tppt) REVERT: A 456 TYR cc_start: 0.7935 (t80) cc_final: 0.7552 (t80) REVERT: A 510 MET cc_start: 0.8351 (ttt) cc_final: 0.8089 (tpt) REVERT: A 511 LYS cc_start: 0.8529 (pptt) cc_final: 0.8234 (pttm) REVERT: A 593 GLN cc_start: 0.8467 (tp40) cc_final: 0.7916 (tp-100) REVERT: A 621 LYS cc_start: 0.8940 (tttt) cc_final: 0.8587 (mtpt) REVERT: A 647 MET cc_start: 0.8280 (tpt) cc_final: 0.8075 (tpt) REVERT: A 664 GLU cc_start: 0.8001 (tp30) cc_final: 0.7552 (tp30) REVERT: A 665 GLU cc_start: 0.8284 (tt0) cc_final: 0.8047 (mt-10) REVERT: A 755 MET cc_start: 0.9012 (tpp) cc_final: 0.8791 (tpp) REVERT: A 786 LEU cc_start: 0.9296 (tp) cc_final: 0.9064 (tp) REVERT: A 1094 MET cc_start: 0.6856 (tpt) cc_final: 0.6589 (tpt) REVERT: A 1134 GLU cc_start: 0.8028 (mm-30) cc_final: 0.7710 (mm-30) REVERT: A 1147 ARG cc_start: 0.8134 (tpt90) cc_final: 0.7761 (mtp85) REVERT: A 1150 GLU cc_start: 0.8558 (mm-30) cc_final: 0.7773 (tp30) REVERT: A 1154 GLU cc_start: 0.8647 (tm-30) cc_final: 0.8110 (tp30) REVERT: A 1191 MET cc_start: 0.7752 (mtp) cc_final: 0.7128 (mpp) REVERT: A 1199 MET cc_start: 0.8487 (mmt) cc_final: 0.8047 (mmt) REVERT: A 1276 TYR cc_start: 0.8144 (m-80) cc_final: 0.7864 (m-80) REVERT: A 1299 LEU cc_start: 0.8926 (mt) cc_final: 0.8581 (mt) REVERT: A 1300 HIS cc_start: 0.7717 (t-170) cc_final: 0.7381 (t-170) REVERT: A 1301 ASN cc_start: 0.8877 (m-40) cc_final: 0.8097 (t0) REVERT: A 1312 ARG cc_start: 0.8148 (ttt90) cc_final: 0.7824 (mtp85) REVERT: A 1524 HIS cc_start: 0.8912 (m90) cc_final: 0.8546 (m-70) REVERT: A 1793 GLU cc_start: 0.8440 (mt-10) cc_final: 0.7657 (mp0) REVERT: B 26 LEU cc_start: 0.6231 (mp) cc_final: 0.6018 (mp) REVERT: B 43 GLU cc_start: 0.9024 (tt0) cc_final: 0.8693 (tp30) REVERT: B 48 TYR cc_start: 0.8455 (m-10) cc_final: 0.8060 (m-10) REVERT: B 51 LEU cc_start: 0.8967 (tp) cc_final: 0.8765 (tt) outliers start: 21 outliers final: 10 residues processed: 259 average time/residue: 0.2309 time to fit residues: 85.9158 Evaluate side-chains 225 residues out of total 1343 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 215 time to evaluate : 1.300 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 259 LEU Chi-restraints excluded: chain A residue 375 VAL Chi-restraints excluded: chain A residue 451 ILE Chi-restraints excluded: chain A residue 712 THR Chi-restraints excluded: chain A residue 721 ASP Chi-restraints excluded: chain A residue 799 PHE Chi-restraints excluded: chain A residue 1302 THR Chi-restraints excluded: chain A residue 1409 ASN Chi-restraints excluded: chain A residue 1424 THR Chi-restraints excluded: chain A residue 1783 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 145 random chunks: chunk 3 optimal weight: 20.0000 chunk 92 optimal weight: 3.9990 chunk 17 optimal weight: 9.9990 chunk 83 optimal weight: 4.9990 chunk 13 optimal weight: 20.0000 chunk 28 optimal weight: 0.8980 chunk 119 optimal weight: 0.9990 chunk 131 optimal weight: 10.0000 chunk 35 optimal weight: 0.0470 chunk 39 optimal weight: 1.9990 chunk 45 optimal weight: 2.9990 overall best weight: 1.3884 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 323 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 738 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1335 GLN A1504 ASN B 52 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4105 r_free = 0.4105 target = 0.151186 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3475 r_free = 0.3475 target = 0.106110 restraints weight = 22551.870| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.3489 r_free = 0.3489 target = 0.106798 restraints weight = 13726.951| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3507 r_free = 0.3507 target = 0.108096 restraints weight = 9532.340| |-----------------------------------------------------------------------------| r_work (final): 0.3477 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7616 moved from start: 0.2291 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 11734 Z= 0.144 Angle : 0.628 10.058 15843 Z= 0.309 Chirality : 0.040 0.204 1819 Planarity : 0.004 0.048 2001 Dihedral : 4.045 20.850 1557 Min Nonbonded Distance : 2.118 Molprobity Statistics. All-atom Clashscore : 10.41 Ramachandran Plot: Outliers : 0.07 % Allowed : 7.15 % Favored : 92.78 % Rotamer: Outliers : 1.89 % Allowed : 15.48 % Favored : 82.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.48 (0.22), residues: 1426 helix: 1.31 (0.18), residues: 804 sheet: -0.89 (0.55), residues: 85 loop : -2.92 (0.24), residues: 537 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 325 HIS 0.004 0.001 HIS A1408 PHE 0.037 0.002 PHE A1214 TYR 0.016 0.001 TYR A 562 ARG 0.006 0.000 ARG A 643 Details of bonding type rmsd hydrogen bonds : bond 0.03431 ( 613) hydrogen bonds : angle 3.94663 ( 1785) metal coordination : bond 0.00481 ( 8) metal coordination : angle 3.63039 ( 9) SS BOND : bond 0.00391 ( 1) SS BOND : angle 0.76738 ( 2) covalent geometry : bond 0.00322 (11725) covalent geometry : angle 0.62183 (15832) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2852 Ramachandran restraints generated. 1426 Oldfield, 0 Emsley, 1426 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2852 Ramachandran restraints generated. 1426 Oldfield, 0 Emsley, 1426 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 233 residues out of total 1343 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 209 time to evaluate : 1.380 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 185 ARG cc_start: 0.7454 (OUTLIER) cc_final: 0.6700 (mmt-90) REVERT: A 322 MET cc_start: 0.7813 (pmm) cc_final: 0.7600 (pmm) REVERT: A 329 LEU cc_start: 0.8678 (mt) cc_final: 0.8450 (mt) REVERT: A 456 TYR cc_start: 0.8106 (t80) cc_final: 0.7673 (t80) REVERT: A 511 LYS cc_start: 0.8529 (pptt) cc_final: 0.8227 (pttm) REVERT: A 590 GLU cc_start: 0.7252 (tp30) cc_final: 0.6643 (tp30) REVERT: A 647 MET cc_start: 0.8370 (tpt) cc_final: 0.8125 (tpt) REVERT: A 664 GLU cc_start: 0.8049 (tp30) cc_final: 0.7605 (tp30) REVERT: A 665 GLU cc_start: 0.8272 (tt0) cc_final: 0.7844 (mm-30) REVERT: A 752 LEU cc_start: 0.9542 (mp) cc_final: 0.9337 (mp) REVERT: A 755 MET cc_start: 0.9005 (tpp) cc_final: 0.8741 (tpp) REVERT: A 1134 GLU cc_start: 0.8046 (mm-30) cc_final: 0.7804 (mm-30) REVERT: A 1147 ARG cc_start: 0.8133 (tpt90) cc_final: 0.7747 (mtp85) REVERT: A 1150 GLU cc_start: 0.8619 (mm-30) cc_final: 0.7808 (tp30) REVERT: A 1154 GLU cc_start: 0.8680 (tm-30) cc_final: 0.8134 (tp30) REVERT: A 1199 MET cc_start: 0.8409 (mmt) cc_final: 0.8005 (mmt) REVERT: A 1276 TYR cc_start: 0.8310 (m-80) cc_final: 0.8023 (m-80) REVERT: A 1299 LEU cc_start: 0.8963 (mt) cc_final: 0.8610 (mt) REVERT: A 1300 HIS cc_start: 0.7837 (t-170) cc_final: 0.7440 (t70) REVERT: A 1301 ASN cc_start: 0.8959 (m-40) cc_final: 0.7989 (t0) REVERT: A 1312 ARG cc_start: 0.8214 (ttt90) cc_final: 0.7846 (mtp85) REVERT: A 1512 HIS cc_start: 0.6763 (m170) cc_final: 0.6394 (m-70) REVERT: A 1524 HIS cc_start: 0.8932 (m90) cc_final: 0.8528 (m-70) REVERT: B 26 LEU cc_start: 0.6178 (mp) cc_final: 0.5926 (mp) REVERT: B 43 GLU cc_start: 0.9065 (tt0) cc_final: 0.8649 (tp30) REVERT: B 48 TYR cc_start: 0.8519 (m-10) cc_final: 0.8127 (m-10) outliers start: 24 outliers final: 12 residues processed: 224 average time/residue: 0.2242 time to fit residues: 74.4674 Evaluate side-chains 215 residues out of total 1343 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 202 time to evaluate : 1.440 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 185 ARG Chi-restraints excluded: chain A residue 375 VAL Chi-restraints excluded: chain A residue 451 ILE Chi-restraints excluded: chain A residue 702 LEU Chi-restraints excluded: chain A residue 721 ASP Chi-restraints excluded: chain A residue 799 PHE Chi-restraints excluded: chain A residue 1302 THR Chi-restraints excluded: chain A residue 1424 THR Chi-restraints excluded: chain A residue 1450 LEU Chi-restraints excluded: chain A residue 1654 ILE Chi-restraints excluded: chain A residue 1701 LEU Chi-restraints excluded: chain A residue 1783 ASP Chi-restraints excluded: chain B residue 57 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 145 random chunks: chunk 106 optimal weight: 1.9990 chunk 88 optimal weight: 0.8980 chunk 126 optimal weight: 5.9990 chunk 144 optimal weight: 8.9990 chunk 49 optimal weight: 6.9990 chunk 33 optimal weight: 1.9990 chunk 11 optimal weight: 6.9990 chunk 36 optimal weight: 3.9990 chunk 95 optimal weight: 5.9990 chunk 44 optimal weight: 5.9990 chunk 0 optimal weight: 20.0000 overall best weight: 2.9788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 738 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1335 GLN A1409 ASN A1524 HIS A1556 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4021 r_free = 0.4021 target = 0.144377 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3391 r_free = 0.3391 target = 0.100791 restraints weight = 22849.588| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3391 r_free = 0.3391 target = 0.100219 restraints weight = 14165.518| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3413 r_free = 0.3413 target = 0.101677 restraints weight = 10275.889| |-----------------------------------------------------------------------------| r_work (final): 0.3371 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7765 moved from start: 0.3329 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.062 11734 Z= 0.252 Angle : 0.744 8.975 15843 Z= 0.375 Chirality : 0.044 0.179 1819 Planarity : 0.005 0.063 2001 Dihedral : 4.651 26.860 1557 Min Nonbonded Distance : 2.194 Molprobity Statistics. All-atom Clashscore : 13.25 Ramachandran Plot: Outliers : 0.07 % Allowed : 8.13 % Favored : 91.80 % Rotamer: Outliers : 2.59 % Allowed : 18.38 % Favored : 79.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.79 (0.22), residues: 1426 helix: 1.02 (0.18), residues: 804 sheet: -0.98 (0.57), residues: 82 loop : -2.97 (0.23), residues: 540 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP A1688 HIS 0.007 0.001 HIS A1361 PHE 0.034 0.003 PHE A1214 TYR 0.022 0.002 TYR A 706 ARG 0.004 0.001 ARG A1355 Details of bonding type rmsd hydrogen bonds : bond 0.04407 ( 613) hydrogen bonds : angle 4.39818 ( 1785) metal coordination : bond 0.01939 ( 8) metal coordination : angle 5.20238 ( 9) SS BOND : bond 0.00562 ( 1) SS BOND : angle 1.06565 ( 2) covalent geometry : bond 0.00568 (11725) covalent geometry : angle 0.73395 (15832) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2852 Ramachandran restraints generated. 1426 Oldfield, 0 Emsley, 1426 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2852 Ramachandran restraints generated. 1426 Oldfield, 0 Emsley, 1426 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 239 residues out of total 1343 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 33 poor density : 206 time to evaluate : 1.316 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 185 ARG cc_start: 0.7470 (OUTLIER) cc_final: 0.6653 (mmt-90) REVERT: A 390 ASP cc_start: 0.9191 (m-30) cc_final: 0.8990 (m-30) REVERT: A 456 TYR cc_start: 0.8401 (t80) cc_final: 0.7983 (t80) REVERT: A 510 MET cc_start: 0.8768 (tpt) cc_final: 0.8382 (tpp) REVERT: A 511 LYS cc_start: 0.8611 (pptt) cc_final: 0.8297 (pttm) REVERT: A 539 GLN cc_start: 0.7922 (tp40) cc_final: 0.7088 (mm-40) REVERT: A 547 GLU cc_start: 0.8179 (mp0) cc_final: 0.7733 (mp0) REVERT: A 590 GLU cc_start: 0.7503 (tp30) cc_final: 0.6834 (tp30) REVERT: A 598 THR cc_start: 0.9240 (p) cc_final: 0.8769 (t) REVERT: A 647 MET cc_start: 0.8700 (tpt) cc_final: 0.8398 (tpt) REVERT: A 755 MET cc_start: 0.9077 (tpp) cc_final: 0.8791 (tpp) REVERT: A 1120 LYS cc_start: 0.8566 (mtmm) cc_final: 0.8249 (ttmt) REVERT: A 1147 ARG cc_start: 0.8194 (tpt90) cc_final: 0.7900 (mtp85) REVERT: A 1154 GLU cc_start: 0.8932 (tm-30) cc_final: 0.8618 (tm-30) REVERT: A 1191 MET cc_start: 0.7552 (mtp) cc_final: 0.6968 (mpp) REVERT: A 1199 MET cc_start: 0.8447 (mmt) cc_final: 0.8097 (mmt) REVERT: A 1276 TYR cc_start: 0.8463 (m-80) cc_final: 0.8212 (m-80) REVERT: A 1312 ARG cc_start: 0.8370 (ttt90) cc_final: 0.7991 (mtp85) REVERT: A 1388 ARG cc_start: 0.8382 (OUTLIER) cc_final: 0.7865 (ttm110) REVERT: A 1409 ASN cc_start: 0.7411 (OUTLIER) cc_final: 0.7133 (m-40) REVERT: A 1524 HIS cc_start: 0.8874 (m-70) cc_final: 0.8038 (m-70) REVERT: B 26 LEU cc_start: 0.5673 (mp) cc_final: 0.4752 (mp) REVERT: B 43 GLU cc_start: 0.9094 (tt0) cc_final: 0.8614 (tp30) outliers start: 33 outliers final: 23 residues processed: 225 average time/residue: 0.2224 time to fit residues: 73.7981 Evaluate side-chains 217 residues out of total 1343 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 191 time to evaluate : 1.297 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 185 ARG Chi-restraints excluded: chain A residue 278 VAL Chi-restraints excluded: chain A residue 375 VAL Chi-restraints excluded: chain A residue 381 LEU Chi-restraints excluded: chain A residue 401 VAL Chi-restraints excluded: chain A residue 451 ILE Chi-restraints excluded: chain A residue 599 MET Chi-restraints excluded: chain A residue 702 LEU Chi-restraints excluded: chain A residue 712 THR Chi-restraints excluded: chain A residue 715 THR Chi-restraints excluded: chain A residue 721 ASP Chi-restraints excluded: chain A residue 786 LEU Chi-restraints excluded: chain A residue 1233 LEU Chi-restraints excluded: chain A residue 1248 VAL Chi-restraints excluded: chain A residue 1288 ILE Chi-restraints excluded: chain A residue 1302 THR Chi-restraints excluded: chain A residue 1388 ARG Chi-restraints excluded: chain A residue 1409 ASN Chi-restraints excluded: chain A residue 1424 THR Chi-restraints excluded: chain A residue 1429 SER Chi-restraints excluded: chain A residue 1436 VAL Chi-restraints excluded: chain A residue 1450 LEU Chi-restraints excluded: chain A residue 1484 ILE Chi-restraints excluded: chain A residue 1654 ILE Chi-restraints excluded: chain A residue 1701 LEU Chi-restraints excluded: chain A residue 1783 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 145 random chunks: chunk 12 optimal weight: 0.9980 chunk 29 optimal weight: 0.9990 chunk 31 optimal weight: 2.9990 chunk 121 optimal weight: 0.0770 chunk 27 optimal weight: 0.0570 chunk 79 optimal weight: 10.0000 chunk 90 optimal weight: 0.6980 chunk 4 optimal weight: 9.9990 chunk 21 optimal weight: 4.9990 chunk 76 optimal weight: 5.9990 chunk 116 optimal weight: 2.9990 overall best weight: 0.5658 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 738 HIS A1103 GLN A1210 GLN A1409 ASN A1416 HIS A1504 ASN B 52 ASN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4088 r_free = 0.4088 target = 0.149560 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3456 r_free = 0.3456 target = 0.104682 restraints weight = 22386.750| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.3462 r_free = 0.3462 target = 0.104937 restraints weight = 13488.771| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3484 r_free = 0.3484 target = 0.106302 restraints weight = 9552.053| |-----------------------------------------------------------------------------| r_work (final): 0.3458 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7661 moved from start: 0.3325 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.034 11734 Z= 0.113 Angle : 0.636 10.105 15843 Z= 0.310 Chirality : 0.040 0.191 1819 Planarity : 0.004 0.052 2001 Dihedral : 4.191 23.737 1557 Min Nonbonded Distance : 2.203 Molprobity Statistics. All-atom Clashscore : 9.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.59 % Favored : 93.41 % Rotamer: Outliers : 1.81 % Allowed : 21.21 % Favored : 76.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.12 (0.23), residues: 1426 helix: 1.63 (0.19), residues: 800 sheet: -0.87 (0.57), residues: 84 loop : -2.75 (0.24), residues: 542 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A1549 HIS 0.006 0.001 HIS A1408 PHE 0.040 0.001 PHE A1214 TYR 0.015 0.001 TYR A1125 ARG 0.002 0.000 ARG A 643 Details of bonding type rmsd hydrogen bonds : bond 0.03323 ( 613) hydrogen bonds : angle 3.89454 ( 1785) metal coordination : bond 0.00586 ( 8) metal coordination : angle 3.21085 ( 9) SS BOND : bond 0.00452 ( 1) SS BOND : angle 0.44839 ( 2) covalent geometry : bond 0.00242 (11725) covalent geometry : angle 0.63152 (15832) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2852 Ramachandran restraints generated. 1426 Oldfield, 0 Emsley, 1426 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2852 Ramachandran restraints generated. 1426 Oldfield, 0 Emsley, 1426 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 235 residues out of total 1343 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 212 time to evaluate : 1.253 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 185 ARG cc_start: 0.7258 (OUTLIER) cc_final: 0.6552 (mmt-90) REVERT: A 329 LEU cc_start: 0.8834 (mt) cc_final: 0.8557 (mt) REVERT: A 456 TYR cc_start: 0.8167 (t80) cc_final: 0.7767 (t80) REVERT: A 511 LYS cc_start: 0.8645 (pptt) cc_final: 0.8401 (pttm) REVERT: A 539 GLN cc_start: 0.7721 (tp40) cc_final: 0.6771 (mm-40) REVERT: A 590 GLU cc_start: 0.7216 (tp30) cc_final: 0.6647 (tp30) REVERT: A 593 GLN cc_start: 0.8478 (tp40) cc_final: 0.8239 (tp-100) REVERT: A 598 THR cc_start: 0.9185 (p) cc_final: 0.8657 (t) REVERT: A 647 MET cc_start: 0.8471 (tpt) cc_final: 0.8161 (tpt) REVERT: A 755 MET cc_start: 0.9097 (tpp) cc_final: 0.8746 (tpp) REVERT: A 1094 MET cc_start: 0.7106 (tpt) cc_final: 0.6361 (ppp) REVERT: A 1128 GLN cc_start: 0.5894 (tm-30) cc_final: 0.5524 (tm-30) REVERT: A 1147 ARG cc_start: 0.8166 (tpt90) cc_final: 0.7895 (mtp85) REVERT: A 1154 GLU cc_start: 0.8740 (tm-30) cc_final: 0.8442 (tp30) REVERT: A 1191 MET cc_start: 0.7511 (mtp) cc_final: 0.6948 (mpp) REVERT: A 1199 MET cc_start: 0.8477 (mmt) cc_final: 0.8085 (mmt) REVERT: A 1274 PHE cc_start: 0.9335 (t80) cc_final: 0.9135 (t80) REVERT: A 1276 TYR cc_start: 0.8333 (m-80) cc_final: 0.7989 (m-80) REVERT: A 1312 ARG cc_start: 0.8243 (ttt90) cc_final: 0.7877 (mtp85) REVERT: A 1388 ARG cc_start: 0.8383 (mmt90) cc_final: 0.7885 (ttm110) REVERT: A 1524 HIS cc_start: 0.8623 (m-70) cc_final: 0.8113 (m-70) REVERT: B 26 LEU cc_start: 0.5870 (mp) cc_final: 0.5119 (mp) REVERT: B 43 GLU cc_start: 0.9008 (tt0) cc_final: 0.8559 (tp30) REVERT: B 69 MET cc_start: 0.8647 (tpp) cc_final: 0.8398 (mmm) outliers start: 23 outliers final: 11 residues processed: 226 average time/residue: 0.2267 time to fit residues: 75.1734 Evaluate side-chains 214 residues out of total 1343 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 202 time to evaluate : 1.449 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 185 ARG Chi-restraints excluded: chain A residue 375 VAL Chi-restraints excluded: chain A residue 695 THR Chi-restraints excluded: chain A residue 721 ASP Chi-restraints excluded: chain A residue 1299 LEU Chi-restraints excluded: chain A residue 1302 THR Chi-restraints excluded: chain A residue 1325 THR Chi-restraints excluded: chain A residue 1330 THR Chi-restraints excluded: chain A residue 1409 ASN Chi-restraints excluded: chain A residue 1645 GLN Chi-restraints excluded: chain A residue 1654 ILE Chi-restraints excluded: chain A residue 1783 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 145 random chunks: chunk 117 optimal weight: 0.3980 chunk 21 optimal weight: 1.9990 chunk 29 optimal weight: 5.9990 chunk 41 optimal weight: 5.9990 chunk 85 optimal weight: 0.9980 chunk 106 optimal weight: 0.9990 chunk 64 optimal weight: 1.9990 chunk 98 optimal weight: 2.9990 chunk 19 optimal weight: 9.9990 chunk 87 optimal weight: 5.9990 chunk 18 optimal weight: 3.9990 overall best weight: 1.2786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1409 ASN A1504 ASN B 52 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4063 r_free = 0.4063 target = 0.147171 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3436 r_free = 0.3436 target = 0.102937 restraints weight = 22847.827| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.3446 r_free = 0.3446 target = 0.103395 restraints weight = 13881.271| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3470 r_free = 0.3470 target = 0.104738 restraints weight = 9804.987| |-----------------------------------------------------------------------------| r_work (final): 0.3434 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7699 moved from start: 0.3536 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 11734 Z= 0.136 Angle : 0.667 11.627 15843 Z= 0.324 Chirality : 0.040 0.172 1819 Planarity : 0.004 0.053 2001 Dihedral : 4.188 24.245 1557 Min Nonbonded Distance : 2.165 Molprobity Statistics. All-atom Clashscore : 10.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.29 % Favored : 92.71 % Rotamer: Outliers : 2.20 % Allowed : 21.84 % Favored : 75.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.14 (0.23), residues: 1426 helix: 1.62 (0.19), residues: 797 sheet: -0.92 (0.57), residues: 84 loop : -2.73 (0.24), residues: 545 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A 602 HIS 0.005 0.001 HIS A1408 PHE 0.036 0.001 PHE A1214 TYR 0.015 0.001 TYR A1125 ARG 0.002 0.000 ARG A 336 Details of bonding type rmsd hydrogen bonds : bond 0.03438 ( 613) hydrogen bonds : angle 3.94234 ( 1785) metal coordination : bond 0.01016 ( 8) metal coordination : angle 3.56736 ( 9) SS BOND : bond 0.00443 ( 1) SS BOND : angle 0.45141 ( 2) covalent geometry : bond 0.00305 (11725) covalent geometry : angle 0.66204 (15832) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2852 Ramachandran restraints generated. 1426 Oldfield, 0 Emsley, 1426 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2852 Ramachandran restraints generated. 1426 Oldfield, 0 Emsley, 1426 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 232 residues out of total 1343 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 204 time to evaluate : 1.287 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 111 ASN cc_start: 0.6889 (m-40) cc_final: 0.6185 (m-40) REVERT: A 185 ARG cc_start: 0.7236 (OUTLIER) cc_final: 0.6545 (mmt-90) REVERT: A 329 LEU cc_start: 0.8865 (mt) cc_final: 0.8603 (mt) REVERT: A 456 TYR cc_start: 0.8271 (t80) cc_final: 0.7866 (t80) REVERT: A 511 LYS cc_start: 0.8648 (pptt) cc_final: 0.8428 (pttm) REVERT: A 539 GLN cc_start: 0.7749 (tp40) cc_final: 0.6852 (mm-40) REVERT: A 590 GLU cc_start: 0.7299 (tp30) cc_final: 0.6686 (tp30) REVERT: A 593 GLN cc_start: 0.8424 (tp40) cc_final: 0.8192 (tp-100) REVERT: A 598 THR cc_start: 0.9191 (p) cc_final: 0.8684 (t) REVERT: A 647 MET cc_start: 0.8549 (tpt) cc_final: 0.8233 (tpt) REVERT: A 755 MET cc_start: 0.9078 (tpp) cc_final: 0.8769 (tpp) REVERT: A 1094 MET cc_start: 0.7024 (tpt) cc_final: 0.6424 (ppp) REVERT: A 1128 GLN cc_start: 0.5880 (tm-30) cc_final: 0.5507 (tm-30) REVERT: A 1147 ARG cc_start: 0.8242 (tpt90) cc_final: 0.7895 (mtp85) REVERT: A 1154 GLU cc_start: 0.8733 (tm-30) cc_final: 0.8465 (tp30) REVERT: A 1191 MET cc_start: 0.7492 (mtp) cc_final: 0.6973 (mpp) REVERT: A 1199 MET cc_start: 0.8463 (mmt) cc_final: 0.8138 (mmt) REVERT: A 1234 MET cc_start: 0.8503 (ttp) cc_final: 0.8148 (tmm) REVERT: A 1274 PHE cc_start: 0.9357 (t80) cc_final: 0.9132 (t80) REVERT: A 1276 TYR cc_start: 0.8373 (m-80) cc_final: 0.8016 (m-80) REVERT: A 1312 ARG cc_start: 0.8302 (ttt90) cc_final: 0.8002 (mtp85) REVERT: A 1388 ARG cc_start: 0.8378 (mmt90) cc_final: 0.7815 (ttm110) REVERT: A 1524 HIS cc_start: 0.8632 (m-70) cc_final: 0.8132 (m-70) REVERT: B 43 GLU cc_start: 0.9015 (tt0) cc_final: 0.8629 (tp30) outliers start: 28 outliers final: 19 residues processed: 222 average time/residue: 0.2246 time to fit residues: 73.7225 Evaluate side-chains 217 residues out of total 1343 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 197 time to evaluate : 1.284 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 185 ARG Chi-restraints excluded: chain A residue 266 LEU Chi-restraints excluded: chain A residue 375 VAL Chi-restraints excluded: chain A residue 381 LEU Chi-restraints excluded: chain A residue 401 VAL Chi-restraints excluded: chain A residue 591 VAL Chi-restraints excluded: chain A residue 624 LEU Chi-restraints excluded: chain A residue 695 THR Chi-restraints excluded: chain A residue 721 ASP Chi-restraints excluded: chain A residue 1302 THR Chi-restraints excluded: chain A residue 1330 THR Chi-restraints excluded: chain A residue 1400 THR Chi-restraints excluded: chain A residue 1409 ASN Chi-restraints excluded: chain A residue 1424 THR Chi-restraints excluded: chain A residue 1436 VAL Chi-restraints excluded: chain A residue 1645 GLN Chi-restraints excluded: chain A residue 1654 ILE Chi-restraints excluded: chain A residue 1701 LEU Chi-restraints excluded: chain A residue 1783 ASP Chi-restraints excluded: chain A residue 1785 CYS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 145 random chunks: chunk 82 optimal weight: 4.9990 chunk 33 optimal weight: 4.9990 chunk 139 optimal weight: 0.6980 chunk 130 optimal weight: 0.5980 chunk 53 optimal weight: 0.9980 chunk 52 optimal weight: 0.9980 chunk 8 optimal weight: 7.9990 chunk 112 optimal weight: 1.9990 chunk 144 optimal weight: 8.9990 chunk 91 optimal weight: 0.6980 chunk 17 optimal weight: 7.9990 overall best weight: 0.7980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 56 ASN A1409 ASN A1504 ASN B 52 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4088 r_free = 0.4088 target = 0.150471 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3485 r_free = 0.3485 target = 0.107686 restraints weight = 22889.094| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3505 r_free = 0.3505 target = 0.108821 restraints weight = 13881.364| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3525 r_free = 0.3525 target = 0.109979 restraints weight = 9512.163| |-----------------------------------------------------------------------------| r_work (final): 0.3471 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7683 moved from start: 0.3667 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 11734 Z= 0.117 Angle : 0.666 13.061 15843 Z= 0.321 Chirality : 0.040 0.223 1819 Planarity : 0.004 0.052 2001 Dihedral : 4.112 22.533 1557 Min Nonbonded Distance : 2.186 Molprobity Statistics. All-atom Clashscore : 9.71 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.52 % Favored : 93.48 % Rotamer: Outliers : 1.89 % Allowed : 23.41 % Favored : 74.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.06 (0.23), residues: 1426 helix: 1.66 (0.19), residues: 796 sheet: -0.82 (0.58), residues: 84 loop : -2.65 (0.24), residues: 546 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 602 HIS 0.004 0.001 HIS A 213 PHE 0.016 0.001 PHE A1274 TYR 0.016 0.001 TYR A1125 ARG 0.003 0.000 ARG A1118 Details of bonding type rmsd hydrogen bonds : bond 0.03277 ( 613) hydrogen bonds : angle 3.86309 ( 1785) metal coordination : bond 0.00576 ( 8) metal coordination : angle 3.26021 ( 9) SS BOND : bond 0.00419 ( 1) SS BOND : angle 0.30075 ( 2) covalent geometry : bond 0.00259 (11725) covalent geometry : angle 0.66139 (15832) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2852 Ramachandran restraints generated. 1426 Oldfield, 0 Emsley, 1426 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2852 Ramachandran restraints generated. 1426 Oldfield, 0 Emsley, 1426 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 232 residues out of total 1343 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 208 time to evaluate : 1.576 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 111 ASN cc_start: 0.6946 (m-40) cc_final: 0.6275 (m-40) REVERT: A 182 GLU cc_start: 0.7860 (OUTLIER) cc_final: 0.7477 (pp20) REVERT: A 185 ARG cc_start: 0.7276 (OUTLIER) cc_final: 0.6566 (mmt-90) REVERT: A 295 SER cc_start: 0.8387 (t) cc_final: 0.7622 (p) REVERT: A 329 LEU cc_start: 0.8831 (mt) cc_final: 0.8581 (mt) REVERT: A 456 TYR cc_start: 0.8281 (t80) cc_final: 0.7916 (t80) REVERT: A 539 GLN cc_start: 0.7718 (tp40) cc_final: 0.6804 (mm-40) REVERT: A 590 GLU cc_start: 0.7237 (tp30) cc_final: 0.6659 (tp30) REVERT: A 593 GLN cc_start: 0.8376 (tp40) cc_final: 0.8127 (tp-100) REVERT: A 598 THR cc_start: 0.9146 (p) cc_final: 0.8632 (t) REVERT: A 647 MET cc_start: 0.8442 (tpt) cc_final: 0.8131 (tpt) REVERT: A 755 MET cc_start: 0.9028 (tpp) cc_final: 0.8761 (tpp) REVERT: A 1094 MET cc_start: 0.7021 (tpt) cc_final: 0.6445 (ppp) REVERT: A 1147 ARG cc_start: 0.8115 (tpt90) cc_final: 0.7863 (mtp85) REVERT: A 1154 GLU cc_start: 0.8645 (tm-30) cc_final: 0.8375 (tp30) REVERT: A 1191 MET cc_start: 0.7687 (mtp) cc_final: 0.7178 (mpp) REVERT: A 1199 MET cc_start: 0.8440 (mmt) cc_final: 0.8088 (mmt) REVERT: A 1234 MET cc_start: 0.8509 (ttp) cc_final: 0.8142 (tmm) REVERT: A 1274 PHE cc_start: 0.9278 (t80) cc_final: 0.9033 (t80) REVERT: A 1276 TYR cc_start: 0.8283 (m-80) cc_final: 0.7919 (m-80) REVERT: A 1312 ARG cc_start: 0.8234 (ttt90) cc_final: 0.7880 (mtp85) REVERT: A 1346 LEU cc_start: 0.9090 (tt) cc_final: 0.8481 (mm) REVERT: A 1388 ARG cc_start: 0.8382 (mmt90) cc_final: 0.7811 (ttm110) REVERT: A 1420 GLU cc_start: 0.8427 (mm-30) cc_final: 0.8219 (mm-30) REVERT: A 1524 HIS cc_start: 0.8608 (m-70) cc_final: 0.8143 (m-70) REVERT: A 1560 MET cc_start: 0.6410 (mtm) cc_final: 0.6085 (mtm) REVERT: B 43 GLU cc_start: 0.9047 (tt0) cc_final: 0.8656 (tp30) outliers start: 24 outliers final: 19 residues processed: 224 average time/residue: 0.2260 time to fit residues: 74.3781 Evaluate side-chains 224 residues out of total 1343 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 203 time to evaluate : 1.394 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 182 GLU Chi-restraints excluded: chain A residue 185 ARG Chi-restraints excluded: chain A residue 266 LEU Chi-restraints excluded: chain A residue 375 VAL Chi-restraints excluded: chain A residue 401 VAL Chi-restraints excluded: chain A residue 418 ILE Chi-restraints excluded: chain A residue 591 VAL Chi-restraints excluded: chain A residue 695 THR Chi-restraints excluded: chain A residue 721 ASP Chi-restraints excluded: chain A residue 1299 LEU Chi-restraints excluded: chain A residue 1302 THR Chi-restraints excluded: chain A residue 1330 THR Chi-restraints excluded: chain A residue 1400 THR Chi-restraints excluded: chain A residue 1409 ASN Chi-restraints excluded: chain A residue 1436 VAL Chi-restraints excluded: chain A residue 1450 LEU Chi-restraints excluded: chain A residue 1645 GLN Chi-restraints excluded: chain A residue 1654 ILE Chi-restraints excluded: chain A residue 1701 LEU Chi-restraints excluded: chain A residue 1747 HIS Chi-restraints excluded: chain A residue 1783 ASP Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 145 random chunks: chunk 60 optimal weight: 2.9990 chunk 99 optimal weight: 7.9990 chunk 30 optimal weight: 0.9990 chunk 130 optimal weight: 1.9990 chunk 78 optimal weight: 0.7980 chunk 116 optimal weight: 0.7980 chunk 59 optimal weight: 3.9990 chunk 77 optimal weight: 5.9990 chunk 75 optimal weight: 4.9990 chunk 48 optimal weight: 4.9990 chunk 120 optimal weight: 5.9990 overall best weight: 1.5186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 424 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1409 ASN A1504 ASN B 52 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4057 r_free = 0.4057 target = 0.146831 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.3374 r_free = 0.3374 target = 0.097886 restraints weight = 22933.744| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 40)----------------| | r_work = 0.3426 r_free = 0.3426 target = 0.101055 restraints weight = 13135.055| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.3460 r_free = 0.3460 target = 0.103125 restraints weight = 9173.645| |-----------------------------------------------------------------------------| r_work (final): 0.3427 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7740 moved from start: 0.3883 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 11734 Z= 0.153 Angle : 0.699 12.120 15843 Z= 0.340 Chirality : 0.041 0.206 1819 Planarity : 0.004 0.051 2001 Dihedral : 4.174 23.708 1557 Min Nonbonded Distance : 2.154 Molprobity Statistics. All-atom Clashscore : 10.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.29 % Favored : 92.71 % Rotamer: Outliers : 2.83 % Allowed : 22.94 % Favored : 74.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.09 (0.23), residues: 1426 helix: 1.63 (0.19), residues: 790 sheet: -0.86 (0.57), residues: 84 loop : -2.60 (0.24), residues: 552 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A1688 HIS 0.004 0.001 HIS A 213 PHE 0.038 0.002 PHE A1214 TYR 0.016 0.001 TYR A1125 ARG 0.003 0.000 ARG A 643 Details of bonding type rmsd hydrogen bonds : bond 0.03514 ( 613) hydrogen bonds : angle 3.99347 ( 1785) metal coordination : bond 0.01089 ( 8) metal coordination : angle 3.56922 ( 9) SS BOND : bond 0.00327 ( 1) SS BOND : angle 0.52112 ( 2) covalent geometry : bond 0.00345 (11725) covalent geometry : angle 0.69431 (15832) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2852 Ramachandran restraints generated. 1426 Oldfield, 0 Emsley, 1426 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2852 Ramachandran restraints generated. 1426 Oldfield, 0 Emsley, 1426 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 242 residues out of total 1343 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 206 time to evaluate : 1.294 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 111 ASN cc_start: 0.6770 (m-40) cc_final: 0.6115 (m-40) REVERT: A 182 GLU cc_start: 0.7942 (OUTLIER) cc_final: 0.7453 (pp20) REVERT: A 185 ARG cc_start: 0.7256 (OUTLIER) cc_final: 0.6576 (mmt-90) REVERT: A 329 LEU cc_start: 0.8867 (mt) cc_final: 0.8639 (mt) REVERT: A 425 LYS cc_start: 0.9391 (mmmm) cc_final: 0.9186 (mmmt) REVERT: A 539 GLN cc_start: 0.7855 (tp40) cc_final: 0.6993 (mm-40) REVERT: A 590 GLU cc_start: 0.7384 (tp30) cc_final: 0.6750 (tp30) REVERT: A 593 GLN cc_start: 0.8480 (tp40) cc_final: 0.7918 (tp-100) REVERT: A 598 THR cc_start: 0.9166 (p) cc_final: 0.8658 (t) REVERT: A 647 MET cc_start: 0.8541 (tpt) cc_final: 0.8224 (tpt) REVERT: A 755 MET cc_start: 0.9059 (tpp) cc_final: 0.8803 (tpp) REVERT: A 1094 MET cc_start: 0.7187 (tpt) cc_final: 0.6637 (ppp) REVERT: A 1147 ARG cc_start: 0.8286 (tpt90) cc_final: 0.7912 (mtp85) REVERT: A 1154 GLU cc_start: 0.8720 (tm-30) cc_final: 0.8440 (tp30) REVERT: A 1191 MET cc_start: 0.7639 (mtp) cc_final: 0.7064 (mpp) REVERT: A 1199 MET cc_start: 0.8466 (mmt) cc_final: 0.8087 (mmt) REVERT: A 1234 MET cc_start: 0.8510 (ttp) cc_final: 0.8150 (tmm) REVERT: A 1240 MET cc_start: 0.6886 (OUTLIER) cc_final: 0.6646 (mpt) REVERT: A 1274 PHE cc_start: 0.9233 (t80) cc_final: 0.8916 (t80) REVERT: A 1276 TYR cc_start: 0.8294 (m-80) cc_final: 0.7988 (m-10) REVERT: A 1312 ARG cc_start: 0.8307 (ttt90) cc_final: 0.8000 (mtp85) REVERT: A 1346 LEU cc_start: 0.9025 (tt) cc_final: 0.8392 (mm) REVERT: A 1388 ARG cc_start: 0.8363 (mmt90) cc_final: 0.7848 (ttm-80) REVERT: A 1524 HIS cc_start: 0.8763 (m-70) cc_final: 0.8118 (m-70) REVERT: A 1757 PHE cc_start: 0.6099 (t80) cc_final: 0.5836 (t80) REVERT: B 43 GLU cc_start: 0.8967 (tt0) cc_final: 0.8700 (tp30) REVERT: B 69 MET cc_start: 0.8478 (mmm) cc_final: 0.8241 (tpt) outliers start: 36 outliers final: 26 residues processed: 229 average time/residue: 0.2075 time to fit residues: 71.0215 Evaluate side-chains 226 residues out of total 1343 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 197 time to evaluate : 1.425 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 182 GLU Chi-restraints excluded: chain A residue 185 ARG Chi-restraints excluded: chain A residue 266 LEU Chi-restraints excluded: chain A residue 375 VAL Chi-restraints excluded: chain A residue 381 LEU Chi-restraints excluded: chain A residue 401 VAL Chi-restraints excluded: chain A residue 418 ILE Chi-restraints excluded: chain A residue 591 VAL Chi-restraints excluded: chain A residue 651 SER Chi-restraints excluded: chain A residue 702 LEU Chi-restraints excluded: chain A residue 715 THR Chi-restraints excluded: chain A residue 721 ASP Chi-restraints excluded: chain A residue 740 SER Chi-restraints excluded: chain A residue 1240 MET Chi-restraints excluded: chain A residue 1299 LEU Chi-restraints excluded: chain A residue 1302 THR Chi-restraints excluded: chain A residue 1325 THR Chi-restraints excluded: chain A residue 1330 THR Chi-restraints excluded: chain A residue 1400 THR Chi-restraints excluded: chain A residue 1409 ASN Chi-restraints excluded: chain A residue 1424 THR Chi-restraints excluded: chain A residue 1436 VAL Chi-restraints excluded: chain A residue 1450 LEU Chi-restraints excluded: chain A residue 1620 VAL Chi-restraints excluded: chain A residue 1645 GLN Chi-restraints excluded: chain A residue 1701 LEU Chi-restraints excluded: chain A residue 1747 HIS Chi-restraints excluded: chain A residue 1783 ASP Chi-restraints excluded: chain B residue 54 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 145 random chunks: chunk 72 optimal weight: 4.9990 chunk 87 optimal weight: 9.9990 chunk 5 optimal weight: 5.9990 chunk 71 optimal weight: 0.5980 chunk 137 optimal weight: 0.3980 chunk 130 optimal weight: 4.9990 chunk 40 optimal weight: 3.9990 chunk 35 optimal weight: 0.6980 chunk 138 optimal weight: 10.0000 chunk 102 optimal weight: 3.9990 chunk 128 optimal weight: 0.6980 overall best weight: 1.2782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 424 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1409 ASN A1504 ASN B 52 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4068 r_free = 0.4068 target = 0.147586 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 66)----------------| | r_work = 0.3383 r_free = 0.3383 target = 0.098399 restraints weight = 22792.201| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 48)----------------| | r_work = 0.3437 r_free = 0.3437 target = 0.101625 restraints weight = 12999.152| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.3471 r_free = 0.3471 target = 0.103716 restraints weight = 9043.953| |-----------------------------------------------------------------------------| r_work (final): 0.3440 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7735 moved from start: 0.3983 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 11734 Z= 0.139 Angle : 0.700 12.238 15843 Z= 0.339 Chirality : 0.041 0.193 1819 Planarity : 0.004 0.052 2001 Dihedral : 4.159 23.044 1557 Min Nonbonded Distance : 2.173 Molprobity Statistics. All-atom Clashscore : 10.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.08 % Favored : 92.92 % Rotamer: Outliers : 2.36 % Allowed : 24.04 % Favored : 73.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (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: -0.03 (0.23), residues: 1426 helix: 1.66 (0.19), residues: 791 sheet: -0.87 (0.57), residues: 84 loop : -2.54 (0.24), residues: 551 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A1666 HIS 0.005 0.001 HIS A 213 PHE 0.024 0.001 PHE A 698 TYR 0.016 0.001 TYR A1125 ARG 0.002 0.000 ARG A 643 Details of bonding type rmsd hydrogen bonds : bond 0.03473 ( 613) hydrogen bonds : angle 3.97612 ( 1785) metal coordination : bond 0.01021 ( 8) metal coordination : angle 3.58386 ( 9) SS BOND : bond 0.00308 ( 1) SS BOND : angle 0.43814 ( 2) covalent geometry : bond 0.00315 (11725) covalent geometry : angle 0.69500 (15832) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2852 Ramachandran restraints generated. 1426 Oldfield, 0 Emsley, 1426 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2852 Ramachandran restraints generated. 1426 Oldfield, 0 Emsley, 1426 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 238 residues out of total 1343 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 208 time to evaluate : 1.440 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 111 ASN cc_start: 0.6752 (m-40) cc_final: 0.6079 (m-40) REVERT: A 182 GLU cc_start: 0.7933 (OUTLIER) cc_final: 0.7432 (pp20) REVERT: A 185 ARG cc_start: 0.7241 (OUTLIER) cc_final: 0.6571 (mmt-90) REVERT: A 295 SER cc_start: 0.8371 (t) cc_final: 0.7578 (p) REVERT: A 329 LEU cc_start: 0.8879 (mt) cc_final: 0.8653 (mt) REVERT: A 539 GLN cc_start: 0.7827 (tp40) cc_final: 0.6927 (mm-40) REVERT: A 590 GLU cc_start: 0.7333 (tp30) cc_final: 0.6688 (tp30) REVERT: A 593 GLN cc_start: 0.8456 (tp40) cc_final: 0.7876 (tp-100) REVERT: A 598 THR cc_start: 0.9155 (p) cc_final: 0.8647 (t) REVERT: A 647 MET cc_start: 0.8517 (tpt) cc_final: 0.8217 (tpt) REVERT: A 664 GLU cc_start: 0.7954 (tp30) cc_final: 0.7526 (tp30) REVERT: A 665 GLU cc_start: 0.8758 (pt0) cc_final: 0.8309 (pt0) REVERT: A 755 MET cc_start: 0.9068 (tpp) cc_final: 0.8822 (tpp) REVERT: A 1094 MET cc_start: 0.7180 (tpt) cc_final: 0.6657 (ppp) REVERT: A 1144 MET cc_start: 0.8489 (mtt) cc_final: 0.8228 (mtt) REVERT: A 1147 ARG cc_start: 0.8182 (tpt90) cc_final: 0.7915 (mtp85) REVERT: A 1150 GLU cc_start: 0.8430 (mm-30) cc_final: 0.7976 (tp30) REVERT: A 1184 MET cc_start: 0.7866 (mtp) cc_final: 0.7532 (mtp) REVERT: A 1199 MET cc_start: 0.8449 (mmt) cc_final: 0.8063 (mmt) REVERT: A 1234 MET cc_start: 0.8522 (ttp) cc_final: 0.8254 (tmm) REVERT: A 1240 MET cc_start: 0.6714 (OUTLIER) cc_final: 0.6471 (mpt) REVERT: A 1274 PHE cc_start: 0.9196 (t80) cc_final: 0.8961 (t80) REVERT: A 1275 PHE cc_start: 0.9341 (m-80) cc_final: 0.9064 (m-80) REVERT: A 1276 TYR cc_start: 0.8366 (m-80) cc_final: 0.7995 (m-80) REVERT: A 1312 ARG cc_start: 0.8299 (ttt90) cc_final: 0.7976 (mtp85) REVERT: A 1346 LEU cc_start: 0.9057 (tt) cc_final: 0.8510 (mm) REVERT: A 1388 ARG cc_start: 0.8375 (mmt90) cc_final: 0.7737 (ttm110) REVERT: A 1524 HIS cc_start: 0.8743 (m-70) cc_final: 0.8123 (m-70) REVERT: A 1757 PHE cc_start: 0.6126 (t80) cc_final: 0.5854 (t80) REVERT: B 43 GLU cc_start: 0.8980 (tt0) cc_final: 0.8631 (tp30) REVERT: B 69 MET cc_start: 0.8445 (mmm) cc_final: 0.8177 (tpt) outliers start: 30 outliers final: 24 residues processed: 229 average time/residue: 0.2278 time to fit residues: 77.0795 Evaluate side-chains 226 residues out of total 1343 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 199 time to evaluate : 1.386 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 182 GLU Chi-restraints excluded: chain A residue 185 ARG Chi-restraints excluded: chain A residue 266 LEU Chi-restraints excluded: chain A residue 375 VAL Chi-restraints excluded: chain A residue 381 LEU Chi-restraints excluded: chain A residue 401 VAL Chi-restraints excluded: chain A residue 418 ILE Chi-restraints excluded: chain A residue 591 VAL Chi-restraints excluded: chain A residue 695 THR Chi-restraints excluded: chain A residue 721 ASP Chi-restraints excluded: chain A residue 740 SER Chi-restraints excluded: chain A residue 786 LEU Chi-restraints excluded: chain A residue 1240 MET Chi-restraints excluded: chain A residue 1299 LEU Chi-restraints excluded: chain A residue 1302 THR Chi-restraints excluded: chain A residue 1325 THR Chi-restraints excluded: chain A residue 1330 THR Chi-restraints excluded: chain A residue 1400 THR Chi-restraints excluded: chain A residue 1409 ASN Chi-restraints excluded: chain A residue 1436 VAL Chi-restraints excluded: chain A residue 1450 LEU Chi-restraints excluded: chain A residue 1620 VAL Chi-restraints excluded: chain A residue 1645 GLN Chi-restraints excluded: chain A residue 1701 LEU Chi-restraints excluded: chain A residue 1747 HIS Chi-restraints excluded: chain A residue 1783 ASP Chi-restraints excluded: chain A residue 1785 CYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 145 random chunks: chunk 144 optimal weight: 8.9990 chunk 2 optimal weight: 0.6980 chunk 0 optimal weight: 20.0000 chunk 118 optimal weight: 1.9990 chunk 115 optimal weight: 0.0980 chunk 46 optimal weight: 0.4980 chunk 65 optimal weight: 0.9990 chunk 14 optimal weight: 5.9990 chunk 142 optimal weight: 0.5980 chunk 73 optimal weight: 0.9980 chunk 62 optimal weight: 1.9990 overall best weight: 0.5780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 58 ASN ** A 424 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 696 ASN A1409 ASN A1504 ASN B 52 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4096 r_free = 0.4096 target = 0.151162 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3512 r_free = 0.3512 target = 0.109313 restraints weight = 22571.920| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.3519 r_free = 0.3519 target = 0.109606 restraints weight = 13299.470| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3539 r_free = 0.3539 target = 0.110952 restraints weight = 9370.903| |-----------------------------------------------------------------------------| r_work (final): 0.3484 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7678 moved from start: 0.4139 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 11734 Z= 0.117 Angle : 0.707 13.132 15843 Z= 0.337 Chirality : 0.040 0.178 1819 Planarity : 0.004 0.053 2001 Dihedral : 4.065 20.519 1557 Min Nonbonded Distance : 2.196 Molprobity Statistics. All-atom Clashscore : 9.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.80 % Favored : 93.20 % Rotamer: Outliers : 1.73 % Allowed : 24.82 % Favored : 73.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.12 (0.23), residues: 1426 helix: 1.77 (0.19), residues: 791 sheet: -0.82 (0.57), residues: 84 loop : -2.45 (0.24), residues: 551 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A1549 HIS 0.004 0.001 HIS A 213 PHE 0.042 0.001 PHE A1214 TYR 0.015 0.001 TYR A1125 ARG 0.003 0.000 ARG A 643 Details of bonding type rmsd hydrogen bonds : bond 0.03232 ( 613) hydrogen bonds : angle 3.88721 ( 1785) metal coordination : bond 0.00494 ( 8) metal coordination : angle 3.23784 ( 9) SS BOND : bond 0.00251 ( 1) SS BOND : angle 0.35930 ( 2) covalent geometry : bond 0.00258 (11725) covalent geometry : angle 0.70342 (15832) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2852 Ramachandran restraints generated. 1426 Oldfield, 0 Emsley, 1426 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2852 Ramachandran restraints generated. 1426 Oldfield, 0 Emsley, 1426 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 236 residues out of total 1343 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 214 time to evaluate : 1.460 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 111 ASN cc_start: 0.6989 (m-40) cc_final: 0.6380 (m-40) REVERT: A 182 GLU cc_start: 0.7847 (OUTLIER) cc_final: 0.7400 (pp20) REVERT: A 185 ARG cc_start: 0.7174 (OUTLIER) cc_final: 0.6398 (mmt-90) REVERT: A 295 SER cc_start: 0.8395 (t) cc_final: 0.7694 (p) REVERT: A 329 LEU cc_start: 0.8837 (mt) cc_final: 0.8613 (mt) REVERT: A 415 LYS cc_start: 0.7498 (tptt) cc_final: 0.7082 (tptt) REVERT: A 539 GLN cc_start: 0.7750 (tp40) cc_final: 0.6909 (mm-40) REVERT: A 590 GLU cc_start: 0.7173 (tp30) cc_final: 0.6605 (tp30) REVERT: A 593 GLN cc_start: 0.8354 (tp40) cc_final: 0.8084 (tp-100) REVERT: A 598 THR cc_start: 0.9145 (p) cc_final: 0.8611 (t) REVERT: A 647 MET cc_start: 0.8451 (tpt) cc_final: 0.8131 (tpt) REVERT: A 733 LYS cc_start: 0.8914 (mttp) cc_final: 0.8710 (mptt) REVERT: A 755 MET cc_start: 0.8926 (tpp) cc_final: 0.8714 (tpp) REVERT: A 1094 MET cc_start: 0.6793 (tpt) cc_final: 0.6300 (ppp) REVERT: A 1128 GLN cc_start: 0.5841 (tm-30) cc_final: 0.5502 (tm-30) REVERT: A 1147 ARG cc_start: 0.8117 (tpt90) cc_final: 0.7855 (mtp85) REVERT: A 1191 MET cc_start: 0.7838 (mtp) cc_final: 0.7233 (mpp) REVERT: A 1199 MET cc_start: 0.8556 (mmt) cc_final: 0.8186 (mmt) REVERT: A 1234 MET cc_start: 0.8516 (ttp) cc_final: 0.8239 (tmm) REVERT: A 1274 PHE cc_start: 0.9215 (t80) cc_final: 0.8968 (t80) REVERT: A 1275 PHE cc_start: 0.9323 (m-80) cc_final: 0.8994 (m-80) REVERT: A 1276 TYR cc_start: 0.8331 (m-80) cc_final: 0.7939 (m-80) REVERT: A 1312 ARG cc_start: 0.8227 (ttt90) cc_final: 0.7934 (mtp85) REVERT: A 1346 LEU cc_start: 0.8974 (tt) cc_final: 0.8435 (mm) REVERT: A 1388 ARG cc_start: 0.8444 (mmt90) cc_final: 0.7830 (ttm110) REVERT: A 1524 HIS cc_start: 0.8691 (m-70) cc_final: 0.8032 (m-70) REVERT: A 1757 PHE cc_start: 0.6197 (t80) cc_final: 0.5707 (t80) REVERT: B 43 GLU cc_start: 0.9025 (tt0) cc_final: 0.8587 (tp30) REVERT: B 69 MET cc_start: 0.8502 (mmm) cc_final: 0.8245 (tpt) outliers start: 22 outliers final: 19 residues processed: 228 average time/residue: 0.2274 time to fit residues: 76.8946 Evaluate side-chains 226 residues out of total 1343 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 205 time to evaluate : 1.385 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 182 GLU Chi-restraints excluded: chain A residue 185 ARG Chi-restraints excluded: chain A residue 266 LEU Chi-restraints excluded: chain A residue 375 VAL Chi-restraints excluded: chain A residue 401 VAL Chi-restraints excluded: chain A residue 591 VAL Chi-restraints excluded: chain A residue 695 THR Chi-restraints excluded: chain A residue 721 ASP Chi-restraints excluded: chain A residue 1299 LEU Chi-restraints excluded: chain A residue 1302 THR Chi-restraints excluded: chain A residue 1325 THR Chi-restraints excluded: chain A residue 1330 THR Chi-restraints excluded: chain A residue 1400 THR Chi-restraints excluded: chain A residue 1409 ASN Chi-restraints excluded: chain A residue 1450 LEU Chi-restraints excluded: chain A residue 1620 VAL Chi-restraints excluded: chain A residue 1645 GLN Chi-restraints excluded: chain A residue 1701 LEU Chi-restraints excluded: chain A residue 1747 HIS Chi-restraints excluded: chain A residue 1783 ASP Chi-restraints excluded: chain A residue 1785 CYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 145 random chunks: chunk 35 optimal weight: 0.9990 chunk 62 optimal weight: 3.9990 chunk 25 optimal weight: 4.9990 chunk 103 optimal weight: 0.8980 chunk 99 optimal weight: 7.9990 chunk 20 optimal weight: 6.9990 chunk 117 optimal weight: 6.9990 chunk 110 optimal weight: 0.4980 chunk 23 optimal weight: 1.9990 chunk 30 optimal weight: 3.9990 chunk 130 optimal weight: 0.9980 overall best weight: 1.0784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 290 GLN ** A 424 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1409 ASN A1504 ASN B 52 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4086 r_free = 0.4086 target = 0.150221 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3490 r_free = 0.3490 target = 0.107915 restraints weight = 22654.475| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.3501 r_free = 0.3501 target = 0.108513 restraints weight = 13388.293| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3523 r_free = 0.3523 target = 0.109938 restraints weight = 9358.924| |-----------------------------------------------------------------------------| r_work (final): 0.3473 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7698 moved from start: 0.4212 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 11734 Z= 0.129 Angle : 0.709 12.611 15843 Z= 0.339 Chirality : 0.041 0.178 1819 Planarity : 0.004 0.051 2001 Dihedral : 4.066 20.964 1557 Min Nonbonded Distance : 2.171 Molprobity Statistics. All-atom Clashscore : 9.71 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.94 % Favored : 93.06 % Rotamer: Outliers : 2.12 % Allowed : 24.67 % Favored : 73.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.10 (0.23), residues: 1426 helix: 1.74 (0.18), residues: 791 sheet: -0.91 (0.57), residues: 84 loop : -2.44 (0.24), residues: 551 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A1666 HIS 0.004 0.001 HIS A 213 PHE 0.034 0.001 PHE A1214 TYR 0.015 0.001 TYR A1125 ARG 0.002 0.000 ARG A 643 Details of bonding type rmsd hydrogen bonds : bond 0.03292 ( 613) hydrogen bonds : angle 3.93875 ( 1785) metal coordination : bond 0.00818 ( 8) metal coordination : angle 3.51030 ( 9) SS BOND : bond 0.00257 ( 1) SS BOND : angle 0.38517 ( 2) covalent geometry : bond 0.00294 (11725) covalent geometry : angle 0.70453 (15832) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4520.11 seconds wall clock time: 79 minutes 3.72 seconds (4743.72 seconds total)