Starting phenix.real_space_refine on Fri Jan 19 18:38:23 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vf5_31947/01_2024/7vf5_31947.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vf5_31947/01_2024/7vf5_31947.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.0 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vf5_31947/01_2024/7vf5_31947.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vf5_31947/01_2024/7vf5_31947.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vf5_31947/01_2024/7vf5_31947.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vf5_31947/01_2024/7vf5_31947.pdb" } resolution = 3.0 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= 0.006 sd= 0.085 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: 4 Type Number sf(0) Gaussians S 73 5.16 5 C 7760 2.51 5 N 2076 2.21 5 O 2404 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A TYR 417": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 426": "OD1" <-> "OD2" Residue "A GLU 527": "OE1" <-> "OE2" Residue "A GLU 926": "OE1" <-> "OE2" Residue "A ASP 1186": "OD1" <-> "OD2" Residue "A PHE 1386": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 136": "OE1" <-> "OE2" Residue "D GLU 184": "OE1" <-> "OE2" Residue "D GLU 214": "OE1" <-> "OE2" Time to flip residues: 0.04s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-1.21-5211/modules/chem_data/mon_lib" Total number of atoms: 12313 Number of models: 1 Model: "" Number of chains: 3 Chain: "A" Number of atoms: 9325 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1188, 9325 Classifications: {'peptide': 1188} Link IDs: {'PCIS': 1, 'PTRANS': 45, 'TRANS': 1141} Chain breaks: 3 Chain: "C" Number of atoms: 1494 Number of conformers: 1 Conformer: "" Number of residues, atoms: 184, 1494 Classifications: {'peptide': 184} Link IDs: {'PTRANS': 3, 'TRANS': 180} Chain: "D" Number of atoms: 1494 Number of conformers: 1 Conformer: "" Number of residues, atoms: 184, 1494 Classifications: {'peptide': 184} Link IDs: {'PTRANS': 3, 'TRANS': 180} Time building chain proxies: 6.18, per 1000 atoms: 0.50 Number of scatterers: 12313 At special positions: 0 Unit cell: (104.96, 111.52, 144.32, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 73 16.00 O 2404 8.00 N 2076 7.00 C 7760 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 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: 4.51 Conformation dependent library (CDL) restraints added in 2.1 seconds 3088 Ramachandran restraints generated. 1544 Oldfield, 0 Emsley, 1544 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2996 Finding SS restraints... Secondary structure from input PDB file: 74 helices and 3 sheets defined 76.8% alpha, 0.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.13 Creating SS restraints... Processing helix chain 'A' and resid 357 through 369 Processing helix chain 'A' and resid 373 through 392 removed outlier: 4.251A pdb=" N GLY A 377 " --> pdb=" O LYS A 373 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N ALA A 381 " --> pdb=" O GLY A 377 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LYS A 384 " --> pdb=" O GLU A 380 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N ASP A 390 " --> pdb=" O THR A 386 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N TYR A 392 " --> pdb=" O LEU A 388 " (cutoff:3.500A) Processing helix chain 'A' and resid 397 through 405 Processing helix chain 'A' and resid 406 through 421 removed outlier: 4.530A pdb=" N ILE A 412 " --> pdb=" O PRO A 408 " (cutoff:3.500A) removed outlier: 5.252A pdb=" N LYS A 413 " --> pdb=" O SER A 409 " (cutoff:3.500A) removed outlier: 4.144A pdb=" N SER A 416 " --> pdb=" O ILE A 412 " (cutoff:3.500A) Processing helix chain 'A' and resid 426 through 440 Processing helix chain 'A' and resid 440 through 445 removed outlier: 3.687A pdb=" N ALA A 444 " --> pdb=" O ASN A 440 " (cutoff:3.500A) Processing helix chain 'A' and resid 451 through 468 removed outlier: 3.553A pdb=" N GLU A 468 " --> pdb=" O SER A 464 " (cutoff:3.500A) Processing helix chain 'A' and resid 469 through 480 removed outlier: 4.215A pdb=" N GLY A 473 " --> pdb=" O CYS A 469 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ALA A 480 " --> pdb=" O GLY A 476 " (cutoff:3.500A) Processing helix chain 'A' and resid 482 through 491 removed outlier: 4.016A pdb=" N GLU A 488 " --> pdb=" O SER A 484 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N LEU A 489 " --> pdb=" O GLY A 485 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N PHE A 491 " --> pdb=" O PHE A 487 " (cutoff:3.500A) Processing helix chain 'A' and resid 496 through 513 removed outlier: 3.598A pdb=" N LYS A 500 " --> pdb=" O SER A 496 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ASN A 502 " --> pdb=" O SER A 498 " (cutoff:3.500A) removed outlier: 3.987A pdb=" N MET A 513 " --> pdb=" O SER A 509 " (cutoff:3.500A) Processing helix chain 'A' and resid 513 through 522 Processing helix chain 'A' and resid 529 through 539 Processing helix chain 'A' and resid 543 through 577 removed outlier: 3.635A pdb=" N THR A 577 " --> pdb=" O LEU A 573 " (cutoff:3.500A) Processing helix chain 'A' and resid 621 through 640 removed outlier: 3.925A pdb=" N LEU A 627 " --> pdb=" O GLU A 623 " (cutoff:3.500A) Processing helix chain 'A' and resid 640 through 645 Processing helix chain 'A' and resid 668 through 679 removed outlier: 3.815A pdb=" N ARG A 674 " --> pdb=" O PRO A 670 " (cutoff:3.500A) Processing helix chain 'A' and resid 680 through 689 Processing helix chain 'A' and resid 691 through 697 removed outlier: 4.012A pdb=" N HIS A 697 " --> pdb=" O VAL A 693 " (cutoff:3.500A) Processing helix chain 'A' and resid 697 through 714 removed outlier: 4.032A pdb=" N LEU A 701 " --> pdb=" O HIS A 697 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N GLN A 702 " --> pdb=" O PRO A 698 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N SER A 714 " --> pdb=" O PHE A 710 " (cutoff:3.500A) Processing helix chain 'A' and resid 714 through 724 Processing helix chain 'A' and resid 724 through 746 removed outlier: 3.738A pdb=" N LEU A 730 " --> pdb=" O GLU A 726 " (cutoff:3.500A) Processing helix chain 'A' and resid 747 through 750 Processing helix chain 'A' and resid 756 through 780 removed outlier: 3.592A pdb=" N PHE A 778 " --> pdb=" O LEU A 774 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ARG A 780 " --> pdb=" O SER A 776 " (cutoff:3.500A) Processing helix chain 'A' and resid 789 through 801 Processing helix chain 'A' and resid 802 through 804 No H-bonds generated for 'chain 'A' and resid 802 through 804' Processing helix chain 'A' and resid 805 through 816 Processing helix chain 'A' and resid 822 through 832 removed outlier: 3.609A pdb=" N LEU A 828 " --> pdb=" O SER A 824 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N TYR A 832 " --> pdb=" O LEU A 828 " (cutoff:3.500A) Processing helix chain 'A' and resid 845 through 862 Processing helix chain 'A' and resid 865 through 882 removed outlier: 3.743A pdb=" N GLU A 869 " --> pdb=" O VAL A 865 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N GLN A 870 " --> pdb=" O GLN A 866 " (cutoff:3.500A) removed outlier: 5.878A pdb=" N ALA A 873 " --> pdb=" O GLU A 869 " (cutoff:3.500A) removed outlier: 5.296A pdb=" N SER A 874 " --> pdb=" O GLN A 870 " (cutoff:3.500A) Processing helix chain 'A' and resid 885 through 895 removed outlier: 3.761A pdb=" N GLU A 890 " --> pdb=" O ALA A 886 " (cutoff:3.500A) Processing helix chain 'A' and resid 904 through 906 No H-bonds generated for 'chain 'A' and resid 904 through 906' Processing helix chain 'A' and resid 907 through 918 Processing helix chain 'A' and resid 928 through 941 removed outlier: 4.234A pdb=" N THR A 932 " --> pdb=" O VAL A 928 " (cutoff:3.500A) Processing helix chain 'A' and resid 954 through 966 removed outlier: 3.587A pdb=" N LEU A 958 " --> pdb=" O LEU A 954 " (cutoff:3.500A) Processing helix chain 'A' and resid 969 through 983 removed outlier: 3.867A pdb=" N VAL A 975 " --> pdb=" O THR A 971 " (cutoff:3.500A) Processing helix chain 'A' and resid 983 through 989 removed outlier: 3.682A pdb=" N ARG A 988 " --> pdb=" O THR A 984 " (cutoff:3.500A) Processing helix chain 'A' and resid 995 through 1019 removed outlier: 3.844A pdb=" N GLU A1019 " --> pdb=" O THR A1015 " (cutoff:3.500A) Processing helix chain 'A' and resid 1032 through 1046 removed outlier: 4.198A pdb=" N THR A1039 " --> pdb=" O SER A1035 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N MET A1042 " --> pdb=" O VAL A1038 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N SER A1046 " --> pdb=" O MET A1042 " (cutoff:3.500A) Processing helix chain 'A' and resid 1054 through 1070 removed outlier: 3.954A pdb=" N LYS A1059 " --> pdb=" O SER A1055 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ILE A1060 " --> pdb=" O ASP A1056 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N GLN A1061 " --> pdb=" O GLU A1057 " (cutoff:3.500A) Processing helix chain 'A' and resid 1082 through 1087 Processing helix chain 'A' and resid 1091 through 1100 Processing helix chain 'A' and resid 1105 through 1107 No H-bonds generated for 'chain 'A' and resid 1105 through 1107' Processing helix chain 'A' and resid 1108 through 1120 removed outlier: 3.695A pdb=" N GLU A1118 " --> pdb=" O ILE A1114 " (cutoff:3.500A) Processing helix chain 'A' and resid 1133 through 1153 removed outlier: 3.600A pdb=" N ILE A1137 " --> pdb=" O GLU A1133 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL A1153 " --> pdb=" O MET A1149 " (cutoff:3.500A) Processing helix chain 'A' and resid 1154 through 1165 removed outlier: 3.699A pdb=" N GLU A1160 " --> pdb=" O LYS A1156 " (cutoff:3.500A) Processing helix chain 'A' and resid 1170 through 1184 removed outlier: 3.628A pdb=" N VAL A1182 " --> pdb=" O ARG A1178 " (cutoff:3.500A) Processing helix chain 'A' and resid 1188 through 1208 removed outlier: 3.850A pdb=" N ILE A1195 " --> pdb=" O THR A1191 " (cutoff:3.500A) Processing helix chain 'A' and resid 1219 through 1234 Processing helix chain 'A' and resid 1235 through 1247 Processing helix chain 'A' and resid 1253 through 1269 Processing helix chain 'A' and resid 1275 through 1292 removed outlier: 4.024A pdb=" N GLU A1281 " --> pdb=" O GLN A1277 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N TYR A1282 " --> pdb=" O GLN A1278 " (cutoff:3.500A) Processing helix chain 'A' and resid 1308 through 1313 Processing helix chain 'A' and resid 1314 through 1316 No H-bonds generated for 'chain 'A' and resid 1314 through 1316' Processing helix chain 'A' and resid 1319 through 1336 Processing helix chain 'A' and resid 1340 through 1355 removed outlier: 3.631A pdb=" N LEU A1344 " --> pdb=" O SER A1340 " (cutoff:3.500A) Processing helix chain 'A' and resid 1357 through 1371 removed outlier: 3.837A pdb=" N ARG A1369 " --> pdb=" O LYS A1365 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N LYS A1370 " --> pdb=" O SER A1366 " (cutoff:3.500A) Processing helix chain 'A' and resid 1373 through 1385 removed outlier: 3.502A pdb=" N THR A1385 " --> pdb=" O ARG A1381 " (cutoff:3.500A) Processing helix chain 'A' and resid 1390 through 1404 removed outlier: 3.652A pdb=" N ALA A1394 " --> pdb=" O THR A1390 " (cutoff:3.500A) Processing helix chain 'A' and resid 1434 through 1442 Processing helix chain 'A' and resid 1447 through 1462 removed outlier: 3.606A pdb=" N LEU A1459 " --> pdb=" O GLU A1455 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N VAL A1460 " --> pdb=" O LEU A1456 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N LEU A1461 " --> pdb=" O GLU A1457 " (cutoff:3.500A) Processing helix chain 'A' and resid 1467 through 1486 removed outlier: 4.009A pdb=" N ASP A1471 " --> pdb=" O ASP A1467 " (cutoff:3.500A) Processing helix chain 'A' and resid 1507 through 1514 Processing helix chain 'A' and resid 1554 through 1559 removed outlier: 4.304A pdb=" N LYS A1558 " --> pdb=" O GLU A1554 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N CYS A1559 " --> pdb=" O LEU A1555 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1554 through 1559' Processing helix chain 'A' and resid 1565 through 1572 removed outlier: 4.131A pdb=" N LEU A1569 " --> pdb=" O LEU A1565 " (cutoff:3.500A) Processing helix chain 'C' and resid 65 through 98 Processing helix chain 'C' and resid 102 through 112 Processing helix chain 'C' and resid 114 through 146 Processing helix chain 'C' and resid 151 through 176 Processing helix chain 'C' and resid 176 through 244 Processing helix chain 'C' and resid 245 through 247 No H-bonds generated for 'chain 'C' and resid 245 through 247' Processing helix chain 'D' and resid 65 through 98 removed outlier: 4.200A pdb=" N SER D 69 " --> pdb=" O GLN D 65 " (cutoff:3.500A) Processing helix chain 'D' and resid 114 through 145 Processing helix chain 'D' and resid 148 through 176 removed outlier: 3.561A pdb=" N SER D 176 " --> pdb=" O GLY D 172 " (cutoff:3.500A) Processing helix chain 'D' and resid 178 through 247 removed outlier: 3.835A pdb=" N GLU D 184 " --> pdb=" O ILE D 180 " (cutoff:3.500A) removed outlier: 4.963A pdb=" N GLN D 245 " --> pdb=" O GLN D 241 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N ALA D 246 " --> pdb=" O GLN D 242 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N SER D 247 " --> pdb=" O GLN D 243 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 657 through 658 Processing sheet with id=AA2, first strand: chain 'A' and resid 1126 through 1128 removed outlier: 5.904A pdb=" N MET A1126 " --> pdb=" O VAL A1519 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA2 Processing sheet with id=AA3, first strand: chain 'A' and resid 1549 through 1551 838 hydrogen bonds defined for protein. 2505 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: 3.69 Time building geometry restraints manager: 4.91 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 4058 1.34 - 1.46: 1213 1.46 - 1.57: 7101 1.57 - 1.69: 0 1.69 - 1.81: 117 Bond restraints: 12489 Sorted by residual: bond pdb=" CA LEU A1552 " pdb=" CB LEU A1552 " ideal model delta sigma weight residual 1.525 1.550 -0.026 1.47e-02 4.63e+03 3.04e+00 bond pdb=" C VAL A1033 " pdb=" N PRO A1034 " ideal model delta sigma weight residual 1.336 1.354 -0.018 1.20e-02 6.94e+03 2.28e+00 bond pdb=" CG GLU A 380 " pdb=" CD GLU A 380 " ideal model delta sigma weight residual 1.516 1.481 0.035 2.50e-02 1.60e+03 1.91e+00 bond pdb=" CD GLU A 380 " pdb=" OE1 GLU A 380 " ideal model delta sigma weight residual 1.249 1.223 0.026 1.90e-02 2.77e+03 1.80e+00 bond pdb=" CG1 ILE A 855 " pdb=" CD1 ILE A 855 " ideal model delta sigma weight residual 1.513 1.461 0.052 3.90e-02 6.57e+02 1.80e+00 ... (remaining 12484 not shown) Histogram of bond angle deviations from ideal: 98.37 - 105.51: 209 105.51 - 112.64: 6745 112.64 - 119.78: 4352 119.78 - 126.91: 5463 126.91 - 134.05: 107 Bond angle restraints: 16876 Sorted by residual: angle pdb=" N ILE A 624 " pdb=" CA ILE A 624 " pdb=" C ILE A 624 " ideal model delta sigma weight residual 111.90 108.57 3.33 8.10e-01 1.52e+00 1.69e+01 angle pdb=" N GLU A 380 " pdb=" CA GLU A 380 " pdb=" CB GLU A 380 " ideal model delta sigma weight residual 110.39 116.98 -6.59 1.66e+00 3.63e-01 1.58e+01 angle pdb=" C ILE A 379 " pdb=" N GLU A 380 " pdb=" CA GLU A 380 " ideal model delta sigma weight residual 120.72 114.10 6.62 1.67e+00 3.59e-01 1.57e+01 angle pdb=" C PHE A1400 " pdb=" N MET A1401 " pdb=" CA MET A1401 " ideal model delta sigma weight residual 120.38 124.83 -4.45 1.37e+00 5.33e-01 1.05e+01 angle pdb=" N ILE D 180 " pdb=" CA ILE D 180 " pdb=" C ILE D 180 " ideal model delta sigma weight residual 112.80 109.13 3.67 1.15e+00 7.56e-01 1.02e+01 ... (remaining 16871 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.95: 7047 17.95 - 35.89: 560 35.89 - 53.84: 116 53.84 - 71.78: 35 71.78 - 89.73: 11 Dihedral angle restraints: 7769 sinusoidal: 3193 harmonic: 4576 Sorted by residual: dihedral pdb=" CA GLN A1443 " pdb=" C GLN A1443 " pdb=" N SER A1444 " pdb=" CA SER A1444 " ideal model delta harmonic sigma weight residual 180.00 160.09 19.91 0 5.00e+00 4.00e-02 1.59e+01 dihedral pdb=" CA HIS A1463 " pdb=" C HIS A1463 " pdb=" N SER A1464 " pdb=" CA SER A1464 " ideal model delta harmonic sigma weight residual 180.00 161.81 18.19 0 5.00e+00 4.00e-02 1.32e+01 dihedral pdb=" CA SER A 965 " pdb=" C SER A 965 " pdb=" N ALA A 966 " pdb=" CA ALA A 966 " ideal model delta harmonic sigma weight residual 180.00 163.03 16.97 0 5.00e+00 4.00e-02 1.15e+01 ... (remaining 7766 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.043: 1474 0.043 - 0.086: 439 0.086 - 0.128: 69 0.128 - 0.171: 6 0.171 - 0.214: 3 Chirality restraints: 1991 Sorted by residual: chirality pdb=" CB ILE A1250 " pdb=" CA ILE A1250 " pdb=" CG1 ILE A1250 " pdb=" CG2 ILE A1250 " both_signs ideal model delta sigma weight residual False 2.64 2.43 0.21 2.00e-01 2.50e+01 1.14e+00 chirality pdb=" CG LEU A 689 " pdb=" CB LEU A 689 " pdb=" CD1 LEU A 689 " pdb=" CD2 LEU A 689 " both_signs ideal model delta sigma weight residual False -2.59 -2.41 -0.18 2.00e-01 2.50e+01 8.50e-01 chirality pdb=" CB VAL A 865 " pdb=" CA VAL A 865 " pdb=" CG1 VAL A 865 " pdb=" CG2 VAL A 865 " both_signs ideal model delta sigma weight residual False -2.63 -2.45 -0.18 2.00e-01 2.50e+01 7.87e-01 ... (remaining 1988 not shown) Planarity restraints: 2168 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C GLN A 447 " 0.039 5.00e-02 4.00e+02 5.88e-02 5.53e+00 pdb=" N PRO A 448 " -0.102 5.00e-02 4.00e+02 pdb=" CA PRO A 448 " 0.031 5.00e-02 4.00e+02 pdb=" CD PRO A 448 " 0.032 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ALA A1504 " -0.039 5.00e-02 4.00e+02 5.78e-02 5.35e+00 pdb=" N PRO A1505 " 0.100 5.00e-02 4.00e+02 pdb=" CA PRO A1505 " -0.029 5.00e-02 4.00e+02 pdb=" CD PRO A1505 " -0.032 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CB TRP C 145 " -0.012 2.00e-02 2.50e+03 1.34e-02 4.46e+00 pdb=" CG TRP C 145 " 0.036 2.00e-02 2.50e+03 pdb=" CD1 TRP C 145 " -0.018 2.00e-02 2.50e+03 pdb=" CD2 TRP C 145 " -0.001 2.00e-02 2.50e+03 pdb=" NE1 TRP C 145 " -0.000 2.00e-02 2.50e+03 pdb=" CE2 TRP C 145 " 0.000 2.00e-02 2.50e+03 pdb=" CE3 TRP C 145 " -0.002 2.00e-02 2.50e+03 pdb=" CZ2 TRP C 145 " 0.002 2.00e-02 2.50e+03 pdb=" CZ3 TRP C 145 " -0.005 2.00e-02 2.50e+03 pdb=" CH2 TRP C 145 " 0.001 2.00e-02 2.50e+03 ... (remaining 2165 not shown) Histogram of nonbonded interaction distances: 2.18 - 2.73: 548 2.73 - 3.27: 13115 3.27 - 3.81: 20562 3.81 - 4.36: 24564 4.36 - 4.90: 42391 Nonbonded interactions: 101180 Sorted by model distance: nonbonded pdb=" O ILE A 449 " pdb=" OG SER C 220 " model vdw 2.182 2.440 nonbonded pdb=" OE2 GLU A 518 " pdb=" OH TYR A 560 " model vdw 2.213 2.440 nonbonded pdb=" O GLY D 126 " pdb=" NE2 GLN D 130 " model vdw 2.219 2.520 nonbonded pdb=" OG SER A1507 " pdb=" OD1 ASN A1510 " model vdw 2.220 2.440 nonbonded pdb=" O LEU A1459 " pdb=" OG SER A1464 " model vdw 2.233 2.440 ... (remaining 101175 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'C' selection = chain 'D' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.110 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.010 Extract box with map and model: 8.680 Check model and map are aligned: 0.170 Set scattering table: 0.100 Process input model: 32.200 Find NCS groups from input model: 0.380 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:12.640 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 56.350 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7197 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.055 12489 Z= 0.215 Angle : 0.637 10.656 16876 Z= 0.351 Chirality : 0.040 0.214 1991 Planarity : 0.004 0.059 2168 Dihedral : 14.392 89.727 4773 Min Nonbonded Distance : 2.182 Molprobity Statistics. All-atom Clashscore : 8.35 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.85 % Favored : 97.15 % Rotamer: Outliers : 0.00 % Allowed : 0.43 % Favored : 99.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.92 % 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: 0.56 (0.22), residues: 1544 helix: 1.01 (0.16), residues: 1128 sheet: None (None), residues: 0 loop : -1.31 (0.30), residues: 416 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.002 TRP C 145 HIS 0.011 0.001 HIS A 797 PHE 0.025 0.002 PHE A 738 TYR 0.013 0.001 TYR A 417 ARG 0.004 0.000 ARG A1268 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3088 Ramachandran restraints generated. 1544 Oldfield, 0 Emsley, 1544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3088 Ramachandran restraints generated. 1544 Oldfield, 0 Emsley, 1544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 159 residues out of total 1408 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 159 time to evaluate : 1.434 Fit side-chains revert: symmetry clash REVERT: C 109 ARG cc_start: 0.8619 (mtp-110) cc_final: 0.7845 (mtp180) outliers start: 0 outliers final: 0 residues processed: 159 average time/residue: 1.1224 time to fit residues: 196.1645 Evaluate side-chains 101 residues out of total 1408 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 101 time to evaluate : 1.304 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 154 random chunks: chunk 130 optimal weight: 2.9990 chunk 116 optimal weight: 9.9990 chunk 64 optimal weight: 1.9990 chunk 39 optimal weight: 0.2980 chunk 78 optimal weight: 2.9990 chunk 62 optimal weight: 10.0000 chunk 120 optimal weight: 0.9990 chunk 46 optimal weight: 0.0270 chunk 73 optimal weight: 1.9990 chunk 89 optimal weight: 0.0770 chunk 139 optimal weight: 10.0000 overall best weight: 0.6800 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 419 GLN A 542 GLN ** A 980 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1061 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 168 ASN ** C 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 241 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7225 moved from start: 0.0944 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 12489 Z= 0.209 Angle : 0.585 9.882 16876 Z= 0.285 Chirality : 0.038 0.156 1991 Planarity : 0.004 0.057 2168 Dihedral : 4.244 19.212 1639 Min Nonbonded Distance : 2.212 Molprobity Statistics. All-atom Clashscore : 8.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.04 % Favored : 96.96 % Rotamer: Outliers : 2.20 % Allowed : 7.74 % Favored : 90.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.92 % 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: 0.86 (0.22), residues: 1544 helix: 1.23 (0.16), residues: 1163 sheet: None (None), residues: 0 loop : -1.42 (0.31), residues: 381 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A1532 HIS 0.004 0.001 HIS A 797 PHE 0.016 0.001 PHE A1362 TYR 0.012 0.001 TYR A 850 ARG 0.006 0.000 ARG A1268 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3088 Ramachandran restraints generated. 1544 Oldfield, 0 Emsley, 1544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3088 Ramachandran restraints generated. 1544 Oldfield, 0 Emsley, 1544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 159 residues out of total 1408 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 31 poor density : 128 time to evaluate : 1.415 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 1191 THR cc_start: 0.8472 (t) cc_final: 0.8060 (m) REVERT: C 109 ARG cc_start: 0.8584 (mtp-110) cc_final: 0.7886 (mtp180) REVERT: D 218 MET cc_start: 0.7880 (OUTLIER) cc_final: 0.7660 (mtt) outliers start: 31 outliers final: 9 residues processed: 147 average time/residue: 1.1621 time to fit residues: 189.7152 Evaluate side-chains 120 residues out of total 1408 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 110 time to evaluate : 1.562 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 575 GLU Chi-restraints excluded: chain A residue 863 SER Chi-restraints excluded: chain A residue 995 THR Chi-restraints excluded: chain A residue 1294 ASP Chi-restraints excluded: chain A residue 1457 GLU Chi-restraints excluded: chain A residue 1511 LEU Chi-restraints excluded: chain C residue 67 GLN Chi-restraints excluded: chain D residue 90 CYS Chi-restraints excluded: chain D residue 163 MET Chi-restraints excluded: chain D residue 218 MET Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 154 random chunks: chunk 77 optimal weight: 2.9990 chunk 43 optimal weight: 2.9990 chunk 116 optimal weight: 9.9990 chunk 95 optimal weight: 2.9990 chunk 38 optimal weight: 1.9990 chunk 140 optimal weight: 8.9990 chunk 151 optimal weight: 0.7980 chunk 124 optimal weight: 7.9990 chunk 138 optimal weight: 5.9990 chunk 47 optimal weight: 2.9990 chunk 112 optimal weight: 3.9990 overall best weight: 2.3588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 241 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 130 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7384 moved from start: 0.1566 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.088 12489 Z= 0.500 Angle : 0.723 10.605 16876 Z= 0.352 Chirality : 0.044 0.176 1991 Planarity : 0.004 0.057 2168 Dihedral : 4.592 21.003 1639 Min Nonbonded Distance : 2.183 Molprobity Statistics. All-atom Clashscore : 10.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.56 % Favored : 96.44 % Rotamer: Outliers : 3.34 % Allowed : 11.36 % Favored : 85.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.92 % 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: 0.27 (0.21), residues: 1544 helix: 0.78 (0.15), residues: 1155 sheet: None (None), residues: 0 loop : -1.50 (0.30), residues: 389 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP C 145 HIS 0.012 0.002 HIS A 494 PHE 0.020 0.002 PHE A1362 TYR 0.021 0.002 TYR A1359 ARG 0.003 0.000 ARG A1276 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3088 Ramachandran restraints generated. 1544 Oldfield, 0 Emsley, 1544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3088 Ramachandran restraints generated. 1544 Oldfield, 0 Emsley, 1544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 161 residues out of total 1408 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 47 poor density : 114 time to evaluate : 1.434 Fit side-chains revert: symmetry clash REVERT: A 513 MET cc_start: 0.7076 (mmm) cc_final: 0.6817 (mmm) REVERT: A 905 ILE cc_start: 0.8271 (OUTLIER) cc_final: 0.7695 (mp) REVERT: A 923 MET cc_start: 0.7614 (OUTLIER) cc_final: 0.7025 (mtm) REVERT: A 1083 GLU cc_start: 0.6827 (tp30) cc_final: 0.6520 (tp30) REVERT: C 109 ARG cc_start: 0.8644 (mtp-110) cc_final: 0.7974 (mtp180) outliers start: 47 outliers final: 24 residues processed: 143 average time/residue: 1.0776 time to fit residues: 170.4686 Evaluate side-chains 129 residues out of total 1408 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 26 poor density : 103 time to evaluate : 1.473 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 389 LEU Chi-restraints excluded: chain A residue 435 THR Chi-restraints excluded: chain A residue 575 GLU Chi-restraints excluded: chain A residue 863 SER Chi-restraints excluded: chain A residue 905 ILE Chi-restraints excluded: chain A residue 920 ASP Chi-restraints excluded: chain A residue 923 MET Chi-restraints excluded: chain A residue 989 LEU Chi-restraints excluded: chain A residue 995 THR Chi-restraints excluded: chain A residue 1042 MET Chi-restraints excluded: chain A residue 1103 LEU Chi-restraints excluded: chain A residue 1294 ASP Chi-restraints excluded: chain A residue 1299 LEU Chi-restraints excluded: chain A residue 1358 ASP Chi-restraints excluded: chain A residue 1362 PHE Chi-restraints excluded: chain A residue 1511 LEU Chi-restraints excluded: chain A residue 1531 MET Chi-restraints excluded: chain C residue 82 THR Chi-restraints excluded: chain C residue 113 VAL Chi-restraints excluded: chain C residue 117 ILE Chi-restraints excluded: chain C residue 142 LEU Chi-restraints excluded: chain D residue 80 LEU Chi-restraints excluded: chain D residue 90 CYS Chi-restraints excluded: chain D residue 105 VAL Chi-restraints excluded: chain D residue 111 THR Chi-restraints excluded: chain D residue 163 MET Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 154 random chunks: chunk 138 optimal weight: 5.9990 chunk 105 optimal weight: 5.9990 chunk 72 optimal weight: 0.5980 chunk 15 optimal weight: 0.7980 chunk 66 optimal weight: 0.7980 chunk 94 optimal weight: 0.6980 chunk 140 optimal weight: 3.9990 chunk 148 optimal weight: 0.6980 chunk 73 optimal weight: 0.0170 chunk 133 optimal weight: 0.6980 chunk 40 optimal weight: 0.5980 overall best weight: 0.5218 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 375 ASN A 419 GLN A 814 HIS ** A 980 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 241 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7270 moved from start: 0.1559 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 12489 Z= 0.181 Angle : 0.567 9.978 16876 Z= 0.274 Chirality : 0.037 0.130 1991 Planarity : 0.004 0.058 2168 Dihedral : 4.257 19.214 1639 Min Nonbonded Distance : 2.158 Molprobity Statistics. All-atom Clashscore : 9.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.78 % Favored : 97.22 % Rotamer: Outliers : 2.84 % Allowed : 13.35 % Favored : 83.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.92 % 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: 0.85 (0.22), residues: 1544 helix: 1.22 (0.16), residues: 1166 sheet: None (None), residues: 0 loop : -1.45 (0.31), residues: 378 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A1532 HIS 0.004 0.001 HIS A1235 PHE 0.017 0.001 PHE A1362 TYR 0.013 0.001 TYR A 850 ARG 0.002 0.000 ARG C 173 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3088 Ramachandran restraints generated. 1544 Oldfield, 0 Emsley, 1544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3088 Ramachandran restraints generated. 1544 Oldfield, 0 Emsley, 1544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 154 residues out of total 1408 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 40 poor density : 114 time to evaluate : 1.451 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 867 MET cc_start: 0.7694 (OUTLIER) cc_final: 0.6229 (pmt) REVERT: A 903 PHE cc_start: 0.8350 (OUTLIER) cc_final: 0.7832 (t80) REVERT: A 923 MET cc_start: 0.7367 (OUTLIER) cc_final: 0.6774 (mtm) REVERT: A 997 LEU cc_start: 0.6999 (OUTLIER) cc_final: 0.6683 (tp) REVERT: A 1083 GLU cc_start: 0.6747 (tp30) cc_final: 0.6541 (tp30) REVERT: A 1184 LEU cc_start: 0.8037 (OUTLIER) cc_final: 0.7806 (tt) REVERT: C 67 GLN cc_start: 0.7850 (OUTLIER) cc_final: 0.7640 (mt0) REVERT: C 109 ARG cc_start: 0.8604 (mtp-110) cc_final: 0.8167 (mtp180) REVERT: D 218 MET cc_start: 0.7801 (OUTLIER) cc_final: 0.7483 (mtt) outliers start: 40 outliers final: 20 residues processed: 141 average time/residue: 1.0015 time to fit residues: 157.4314 Evaluate side-chains 131 residues out of total 1408 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 27 poor density : 104 time to evaluate : 1.492 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 389 LEU Chi-restraints excluded: chain A residue 435 THR Chi-restraints excluded: chain A residue 441 LEU Chi-restraints excluded: chain A residue 634 VAL Chi-restraints excluded: chain A residue 863 SER Chi-restraints excluded: chain A residue 867 MET Chi-restraints excluded: chain A residue 903 PHE Chi-restraints excluded: chain A residue 920 ASP Chi-restraints excluded: chain A residue 923 MET Chi-restraints excluded: chain A residue 989 LEU Chi-restraints excluded: chain A residue 995 THR Chi-restraints excluded: chain A residue 997 LEU Chi-restraints excluded: chain A residue 1103 LEU Chi-restraints excluded: chain A residue 1122 LEU Chi-restraints excluded: chain A residue 1184 LEU Chi-restraints excluded: chain A residue 1294 ASP Chi-restraints excluded: chain A residue 1299 LEU Chi-restraints excluded: chain A residue 1358 ASP Chi-restraints excluded: chain A residue 1362 PHE Chi-restraints excluded: chain A residue 1457 GLU Chi-restraints excluded: chain A residue 1511 LEU Chi-restraints excluded: chain A residue 1570 GLU Chi-restraints excluded: chain C residue 67 GLN Chi-restraints excluded: chain C residue 113 VAL Chi-restraints excluded: chain C residue 142 LEU Chi-restraints excluded: chain D residue 163 MET Chi-restraints excluded: chain D residue 218 MET Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 154 random chunks: chunk 123 optimal weight: 0.8980 chunk 84 optimal weight: 4.9990 chunk 2 optimal weight: 0.9990 chunk 110 optimal weight: 5.9990 chunk 61 optimal weight: 0.9980 chunk 127 optimal weight: 4.9990 chunk 102 optimal weight: 1.9990 chunk 0 optimal weight: 7.9990 chunk 76 optimal weight: 0.9990 chunk 133 optimal weight: 1.9990 chunk 37 optimal weight: 9.9990 overall best weight: 1.1786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 455 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 906 ASN ** A1154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7315 moved from start: 0.1698 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 12489 Z= 0.284 Angle : 0.587 10.527 16876 Z= 0.285 Chirality : 0.038 0.122 1991 Planarity : 0.004 0.056 2168 Dihedral : 4.250 19.523 1639 Min Nonbonded Distance : 2.195 Molprobity Statistics. All-atom Clashscore : 9.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.24 % Favored : 96.76 % Rotamer: Outliers : 3.48 % Allowed : 14.20 % Favored : 82.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.92 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.84 (0.22), residues: 1544 helix: 1.22 (0.15), residues: 1160 sheet: None (None), residues: 0 loop : -1.40 (0.31), residues: 384 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP C 145 HIS 0.004 0.001 HIS A 814 PHE 0.016 0.001 PHE A1362 TYR 0.015 0.001 TYR A1359 ARG 0.002 0.000 ARG C 173 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3088 Ramachandran restraints generated. 1544 Oldfield, 0 Emsley, 1544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3088 Ramachandran restraints generated. 1544 Oldfield, 0 Emsley, 1544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 153 residues out of total 1408 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 49 poor density : 104 time to evaluate : 1.505 Fit side-chains revert: symmetry clash REVERT: A 513 MET cc_start: 0.6903 (mmm) cc_final: 0.6696 (mmm) REVERT: A 867 MET cc_start: 0.7574 (OUTLIER) cc_final: 0.6214 (pmt) REVERT: A 923 MET cc_start: 0.7494 (OUTLIER) cc_final: 0.6899 (mtm) REVERT: A 997 LEU cc_start: 0.7038 (OUTLIER) cc_final: 0.6696 (tp) REVERT: C 67 GLN cc_start: 0.7857 (OUTLIER) cc_final: 0.7639 (mt0) REVERT: C 109 ARG cc_start: 0.8593 (mtp-110) cc_final: 0.8167 (mtp180) REVERT: C 195 GLU cc_start: 0.6373 (OUTLIER) cc_final: 0.5707 (mp0) REVERT: D 218 MET cc_start: 0.7887 (OUTLIER) cc_final: 0.7597 (mtt) outliers start: 49 outliers final: 23 residues processed: 139 average time/residue: 1.0284 time to fit residues: 159.0796 Evaluate side-chains 130 residues out of total 1408 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 29 poor density : 101 time to evaluate : 1.436 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 435 THR Chi-restraints excluded: chain A residue 452 ASN Chi-restraints excluded: chain A residue 575 GLU Chi-restraints excluded: chain A residue 634 VAL Chi-restraints excluded: chain A residue 671 VAL Chi-restraints excluded: chain A residue 863 SER Chi-restraints excluded: chain A residue 867 MET Chi-restraints excluded: chain A residue 903 PHE Chi-restraints excluded: chain A residue 920 ASP Chi-restraints excluded: chain A residue 921 ASN Chi-restraints excluded: chain A residue 923 MET Chi-restraints excluded: chain A residue 989 LEU Chi-restraints excluded: chain A residue 995 THR Chi-restraints excluded: chain A residue 997 LEU Chi-restraints excluded: chain A residue 1042 MET Chi-restraints excluded: chain A residue 1294 ASP Chi-restraints excluded: chain A residue 1299 LEU Chi-restraints excluded: chain A residue 1358 ASP Chi-restraints excluded: chain A residue 1362 PHE Chi-restraints excluded: chain A residue 1511 LEU Chi-restraints excluded: chain C residue 67 GLN Chi-restraints excluded: chain C residue 113 VAL Chi-restraints excluded: chain C residue 117 ILE Chi-restraints excluded: chain C residue 142 LEU Chi-restraints excluded: chain C residue 195 GLU Chi-restraints excluded: chain D residue 90 CYS Chi-restraints excluded: chain D residue 111 THR Chi-restraints excluded: chain D residue 163 MET Chi-restraints excluded: chain D residue 218 MET Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 154 random chunks: chunk 50 optimal weight: 0.8980 chunk 134 optimal weight: 1.9990 chunk 29 optimal weight: 2.9990 chunk 87 optimal weight: 0.9980 chunk 36 optimal weight: 0.9990 chunk 149 optimal weight: 2.9990 chunk 123 optimal weight: 0.9990 chunk 68 optimal weight: 0.0470 chunk 12 optimal weight: 0.6980 chunk 49 optimal weight: 0.6980 chunk 78 optimal weight: 0.0770 overall best weight: 0.4836 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 455 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 980 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1061 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7254 moved from start: 0.1754 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 12489 Z= 0.178 Angle : 0.564 11.467 16876 Z= 0.273 Chirality : 0.036 0.126 1991 Planarity : 0.003 0.058 2168 Dihedral : 4.090 18.441 1639 Min Nonbonded Distance : 2.167 Molprobity Statistics. All-atom Clashscore : 8.95 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.72 % Favored : 97.28 % Rotamer: Outliers : 2.84 % Allowed : 15.48 % Favored : 81.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.92 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.14 (0.22), residues: 1544 helix: 1.47 (0.16), residues: 1159 sheet: None (None), residues: 0 loop : -1.42 (0.31), residues: 385 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP C 145 HIS 0.003 0.001 HIS A1235 PHE 0.015 0.001 PHE A1362 TYR 0.018 0.001 TYR A 850 ARG 0.005 0.000 ARG A1268 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3088 Ramachandran restraints generated. 1544 Oldfield, 0 Emsley, 1544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3088 Ramachandran restraints generated. 1544 Oldfield, 0 Emsley, 1544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 151 residues out of total 1408 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 40 poor density : 111 time to evaluate : 1.614 Fit side-chains REVERT: A 867 MET cc_start: 0.7587 (OUTLIER) cc_final: 0.6088 (pmt) REVERT: A 923 MET cc_start: 0.7305 (OUTLIER) cc_final: 0.6761 (mtm) REVERT: A 997 LEU cc_start: 0.7032 (OUTLIER) cc_final: 0.6733 (tp) REVERT: A 1184 LEU cc_start: 0.7936 (OUTLIER) cc_final: 0.7718 (tt) REVERT: A 1191 THR cc_start: 0.8449 (t) cc_final: 0.8031 (m) REVERT: C 67 GLN cc_start: 0.7857 (OUTLIER) cc_final: 0.7635 (mt0) REVERT: C 109 ARG cc_start: 0.8554 (mtp-110) cc_final: 0.7870 (mtp180) REVERT: D 218 MET cc_start: 0.7814 (OUTLIER) cc_final: 0.7504 (mtt) outliers start: 40 outliers final: 20 residues processed: 138 average time/residue: 1.0289 time to fit residues: 158.3279 Evaluate side-chains 129 residues out of total 1408 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 26 poor density : 103 time to evaluate : 1.470 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 390 ASP Chi-restraints excluded: chain A residue 435 THR Chi-restraints excluded: chain A residue 452 ASN Chi-restraints excluded: chain A residue 575 GLU Chi-restraints excluded: chain A residue 634 VAL Chi-restraints excluded: chain A residue 671 VAL Chi-restraints excluded: chain A residue 863 SER Chi-restraints excluded: chain A residue 867 MET Chi-restraints excluded: chain A residue 903 PHE Chi-restraints excluded: chain A residue 921 ASN Chi-restraints excluded: chain A residue 923 MET Chi-restraints excluded: chain A residue 989 LEU Chi-restraints excluded: chain A residue 995 THR Chi-restraints excluded: chain A residue 997 LEU Chi-restraints excluded: chain A residue 1103 LEU Chi-restraints excluded: chain A residue 1184 LEU Chi-restraints excluded: chain A residue 1294 ASP Chi-restraints excluded: chain A residue 1299 LEU Chi-restraints excluded: chain A residue 1358 ASP Chi-restraints excluded: chain A residue 1362 PHE Chi-restraints excluded: chain C residue 67 GLN Chi-restraints excluded: chain C residue 75 ILE Chi-restraints excluded: chain C residue 142 LEU Chi-restraints excluded: chain C residue 222 ILE Chi-restraints excluded: chain D residue 163 MET Chi-restraints excluded: chain D residue 218 MET Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 154 random chunks: chunk 143 optimal weight: 10.0000 chunk 16 optimal weight: 1.9990 chunk 84 optimal weight: 2.9990 chunk 108 optimal weight: 20.0000 chunk 125 optimal weight: 1.9990 chunk 83 optimal weight: 0.5980 chunk 148 optimal weight: 0.7980 chunk 92 optimal weight: 0.9990 chunk 90 optimal weight: 1.9990 chunk 68 optimal weight: 2.9990 chunk 91 optimal weight: 0.6980 overall best weight: 1.0184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 455 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 980 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7294 moved from start: 0.1851 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 12489 Z= 0.255 Angle : 0.583 12.605 16876 Z= 0.279 Chirality : 0.038 0.122 1991 Planarity : 0.004 0.059 2168 Dihedral : 4.120 19.010 1639 Min Nonbonded Distance : 2.186 Molprobity Statistics. All-atom Clashscore : 9.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.11 % Favored : 96.89 % Rotamer: Outliers : 2.63 % Allowed : 16.69 % Favored : 80.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.92 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.12 (0.22), residues: 1544 helix: 1.42 (0.16), residues: 1161 sheet: None (None), residues: 0 loop : -1.31 (0.31), residues: 383 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP C 145 HIS 0.003 0.001 HIS A1363 PHE 0.013 0.001 PHE A1362 TYR 0.020 0.001 TYR A 850 ARG 0.003 0.000 ARG C 173 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3088 Ramachandran restraints generated. 1544 Oldfield, 0 Emsley, 1544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3088 Ramachandran restraints generated. 1544 Oldfield, 0 Emsley, 1544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 144 residues out of total 1408 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 37 poor density : 107 time to evaluate : 1.453 Fit side-chains REVERT: A 336 MET cc_start: 0.4157 (tmm) cc_final: 0.3496 (tpt) REVERT: A 867 MET cc_start: 0.7532 (OUTLIER) cc_final: 0.6116 (pmt) REVERT: A 923 MET cc_start: 0.7373 (OUTLIER) cc_final: 0.6843 (mtm) REVERT: A 997 LEU cc_start: 0.7089 (OUTLIER) cc_final: 0.6764 (tp) REVERT: A 1184 LEU cc_start: 0.8101 (OUTLIER) cc_final: 0.7876 (tt) REVERT: C 67 GLN cc_start: 0.7880 (OUTLIER) cc_final: 0.7647 (mt0) REVERT: C 109 ARG cc_start: 0.8558 (mtp-110) cc_final: 0.7878 (mtp180) REVERT: D 84 GLU cc_start: 0.8194 (tp30) cc_final: 0.7620 (tt0) REVERT: D 158 MET cc_start: 0.6998 (mmm) cc_final: 0.6792 (tpt) REVERT: D 218 MET cc_start: 0.7858 (OUTLIER) cc_final: 0.7585 (mtt) outliers start: 37 outliers final: 21 residues processed: 135 average time/residue: 1.0305 time to fit residues: 154.9652 Evaluate side-chains 128 residues out of total 1408 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 27 poor density : 101 time to evaluate : 1.316 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 435 THR Chi-restraints excluded: chain A residue 452 ASN Chi-restraints excluded: chain A residue 575 GLU Chi-restraints excluded: chain A residue 634 VAL Chi-restraints excluded: chain A residue 671 VAL Chi-restraints excluded: chain A residue 863 SER Chi-restraints excluded: chain A residue 867 MET Chi-restraints excluded: chain A residue 903 PHE Chi-restraints excluded: chain A residue 921 ASN Chi-restraints excluded: chain A residue 923 MET Chi-restraints excluded: chain A residue 989 LEU Chi-restraints excluded: chain A residue 995 THR Chi-restraints excluded: chain A residue 997 LEU Chi-restraints excluded: chain A residue 1042 MET Chi-restraints excluded: chain A residue 1103 LEU Chi-restraints excluded: chain A residue 1184 LEU Chi-restraints excluded: chain A residue 1294 ASP Chi-restraints excluded: chain A residue 1299 LEU Chi-restraints excluded: chain A residue 1358 ASP Chi-restraints excluded: chain A residue 1511 LEU Chi-restraints excluded: chain C residue 67 GLN Chi-restraints excluded: chain C residue 100 VAL Chi-restraints excluded: chain C residue 117 ILE Chi-restraints excluded: chain C residue 142 LEU Chi-restraints excluded: chain D residue 90 CYS Chi-restraints excluded: chain D residue 163 MET Chi-restraints excluded: chain D residue 218 MET Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 154 random chunks: chunk 59 optimal weight: 0.6980 chunk 88 optimal weight: 2.9990 chunk 44 optimal weight: 0.0970 chunk 29 optimal weight: 0.6980 chunk 28 optimal weight: 2.9990 chunk 94 optimal weight: 2.9990 chunk 101 optimal weight: 9.9990 chunk 73 optimal weight: 1.9990 chunk 13 optimal weight: 0.9980 chunk 116 optimal weight: 9.9990 chunk 135 optimal weight: 10.0000 overall best weight: 0.8980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 455 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 980 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 66 GLN ** C 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7286 moved from start: 0.1920 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.037 12489 Z= 0.234 Angle : 0.588 12.335 16876 Z= 0.280 Chirality : 0.037 0.123 1991 Planarity : 0.004 0.059 2168 Dihedral : 4.121 18.869 1639 Min Nonbonded Distance : 2.169 Molprobity Statistics. All-atom Clashscore : 9.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.98 % Favored : 97.02 % Rotamer: Outliers : 2.91 % Allowed : 16.83 % Favored : 80.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.92 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.16 (0.22), residues: 1544 helix: 1.43 (0.15), residues: 1167 sheet: None (None), residues: 0 loop : -1.26 (0.31), residues: 377 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP A1532 HIS 0.004 0.001 HIS A 494 PHE 0.018 0.001 PHE A1362 TYR 0.018 0.001 TYR A 850 ARG 0.003 0.000 ARG C 173 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3088 Ramachandran restraints generated. 1544 Oldfield, 0 Emsley, 1544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3088 Ramachandran restraints generated. 1544 Oldfield, 0 Emsley, 1544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 146 residues out of total 1408 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 41 poor density : 105 time to evaluate : 1.488 Fit side-chains REVERT: A 336 MET cc_start: 0.4134 (tmm) cc_final: 0.3547 (tpt) REVERT: A 738 PHE cc_start: 0.7327 (m-80) cc_final: 0.6428 (m-80) REVERT: A 867 MET cc_start: 0.7544 (OUTLIER) cc_final: 0.6048 (pmt) REVERT: A 923 MET cc_start: 0.7390 (OUTLIER) cc_final: 0.6816 (mtm) REVERT: A 997 LEU cc_start: 0.7082 (OUTLIER) cc_final: 0.6759 (tp) REVERT: A 1184 LEU cc_start: 0.8101 (OUTLIER) cc_final: 0.7889 (tt) REVERT: C 109 ARG cc_start: 0.8552 (mtp-110) cc_final: 0.7890 (mtp180) REVERT: C 195 GLU cc_start: 0.6317 (OUTLIER) cc_final: 0.5664 (mp0) REVERT: D 84 GLU cc_start: 0.8190 (tp30) cc_final: 0.7619 (tt0) REVERT: D 218 MET cc_start: 0.7843 (OUTLIER) cc_final: 0.7553 (mtt) outliers start: 41 outliers final: 19 residues processed: 134 average time/residue: 1.0669 time to fit residues: 158.8566 Evaluate side-chains 124 residues out of total 1408 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 99 time to evaluate : 1.496 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 435 THR Chi-restraints excluded: chain A residue 452 ASN Chi-restraints excluded: chain A residue 575 GLU Chi-restraints excluded: chain A residue 634 VAL Chi-restraints excluded: chain A residue 671 VAL Chi-restraints excluded: chain A residue 867 MET Chi-restraints excluded: chain A residue 903 PHE Chi-restraints excluded: chain A residue 920 ASP Chi-restraints excluded: chain A residue 921 ASN Chi-restraints excluded: chain A residue 923 MET Chi-restraints excluded: chain A residue 989 LEU Chi-restraints excluded: chain A residue 995 THR Chi-restraints excluded: chain A residue 997 LEU Chi-restraints excluded: chain A residue 1103 LEU Chi-restraints excluded: chain A residue 1184 LEU Chi-restraints excluded: chain A residue 1294 ASP Chi-restraints excluded: chain A residue 1299 LEU Chi-restraints excluded: chain A residue 1358 ASP Chi-restraints excluded: chain A residue 1511 LEU Chi-restraints excluded: chain C residue 100 VAL Chi-restraints excluded: chain C residue 117 ILE Chi-restraints excluded: chain C residue 142 LEU Chi-restraints excluded: chain C residue 195 GLU Chi-restraints excluded: chain D residue 111 THR Chi-restraints excluded: chain D residue 218 MET Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 154 random chunks: chunk 142 optimal weight: 7.9990 chunk 129 optimal weight: 2.9990 chunk 138 optimal weight: 5.9990 chunk 83 optimal weight: 2.9990 chunk 60 optimal weight: 0.6980 chunk 108 optimal weight: 8.9990 chunk 42 optimal weight: 0.9980 chunk 124 optimal weight: 4.9990 chunk 130 optimal weight: 0.8980 chunk 137 optimal weight: 0.9990 chunk 90 optimal weight: 0.8980 overall best weight: 0.8982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 455 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 980 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 67 GLN ** C 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7287 moved from start: 0.1987 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.038 12489 Z= 0.235 Angle : 0.595 13.165 16876 Z= 0.283 Chirality : 0.037 0.122 1991 Planarity : 0.004 0.059 2168 Dihedral : 4.118 18.948 1639 Min Nonbonded Distance : 2.187 Molprobity Statistics. All-atom Clashscore : 9.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.85 % Favored : 97.15 % Rotamer: Outliers : 2.49 % Allowed : 17.68 % Favored : 79.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.92 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.14 (0.22), residues: 1544 helix: 1.45 (0.15), residues: 1166 sheet: None (None), residues: 0 loop : -1.40 (0.31), residues: 378 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP C 145 HIS 0.004 0.001 HIS A 494 PHE 0.018 0.001 PHE A1362 TYR 0.021 0.001 TYR A 850 ARG 0.003 0.000 ARG C 173 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3088 Ramachandran restraints generated. 1544 Oldfield, 0 Emsley, 1544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3088 Ramachandran restraints generated. 1544 Oldfield, 0 Emsley, 1544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 140 residues out of total 1408 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 105 time to evaluate : 1.486 Fit side-chains REVERT: A 336 MET cc_start: 0.3978 (tmm) cc_final: 0.3456 (tpt) REVERT: A 738 PHE cc_start: 0.7334 (m-80) cc_final: 0.6427 (m-80) REVERT: A 867 MET cc_start: 0.7554 (OUTLIER) cc_final: 0.6050 (pmt) REVERT: A 923 MET cc_start: 0.7403 (OUTLIER) cc_final: 0.6836 (mtm) REVERT: A 997 LEU cc_start: 0.7101 (OUTLIER) cc_final: 0.6778 (tp) REVERT: A 1184 LEU cc_start: 0.8119 (OUTLIER) cc_final: 0.7916 (tt) REVERT: A 1457 GLU cc_start: 0.7384 (OUTLIER) cc_final: 0.7181 (pm20) REVERT: C 109 ARG cc_start: 0.8546 (mtp-110) cc_final: 0.7897 (mtp180) REVERT: C 195 GLU cc_start: 0.6307 (OUTLIER) cc_final: 0.5659 (mp0) REVERT: D 84 GLU cc_start: 0.8176 (tp30) cc_final: 0.7591 (tt0) REVERT: D 218 MET cc_start: 0.7846 (OUTLIER) cc_final: 0.7554 (mtt) outliers start: 35 outliers final: 21 residues processed: 130 average time/residue: 1.1950 time to fit residues: 172.1238 Evaluate side-chains 128 residues out of total 1408 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 100 time to evaluate : 1.552 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 435 THR Chi-restraints excluded: chain A residue 452 ASN Chi-restraints excluded: chain A residue 575 GLU Chi-restraints excluded: chain A residue 634 VAL Chi-restraints excluded: chain A residue 671 VAL Chi-restraints excluded: chain A residue 694 THR Chi-restraints excluded: chain A residue 867 MET Chi-restraints excluded: chain A residue 903 PHE Chi-restraints excluded: chain A residue 921 ASN Chi-restraints excluded: chain A residue 923 MET Chi-restraints excluded: chain A residue 989 LEU Chi-restraints excluded: chain A residue 995 THR Chi-restraints excluded: chain A residue 997 LEU Chi-restraints excluded: chain A residue 1042 MET Chi-restraints excluded: chain A residue 1103 LEU Chi-restraints excluded: chain A residue 1184 LEU Chi-restraints excluded: chain A residue 1294 ASP Chi-restraints excluded: chain A residue 1299 LEU Chi-restraints excluded: chain A residue 1358 ASP Chi-restraints excluded: chain A residue 1457 GLU Chi-restraints excluded: chain A residue 1511 LEU Chi-restraints excluded: chain C residue 100 VAL Chi-restraints excluded: chain C residue 117 ILE Chi-restraints excluded: chain C residue 142 LEU Chi-restraints excluded: chain C residue 195 GLU Chi-restraints excluded: chain C residue 204 LEU Chi-restraints excluded: chain D residue 133 ASP Chi-restraints excluded: chain D residue 218 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 154 random chunks: chunk 146 optimal weight: 5.9990 chunk 89 optimal weight: 0.6980 chunk 69 optimal weight: 0.0370 chunk 101 optimal weight: 1.9990 chunk 153 optimal weight: 9.9990 chunk 141 optimal weight: 0.9980 chunk 122 optimal weight: 2.9990 chunk 12 optimal weight: 0.7980 chunk 94 optimal weight: 0.9980 chunk 74 optimal weight: 0.9980 chunk 97 optimal weight: 0.6980 overall best weight: 0.6458 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 455 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 980 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1061 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7265 moved from start: 0.2042 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.064 12489 Z= 0.204 Angle : 0.609 13.917 16876 Z= 0.289 Chirality : 0.037 0.136 1991 Planarity : 0.004 0.059 2168 Dihedral : 4.080 18.727 1639 Min Nonbonded Distance : 2.167 Molprobity Statistics. All-atom Clashscore : 9.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.78 % Favored : 97.22 % Rotamer: Outliers : 1.99 % Allowed : 18.32 % Favored : 79.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.92 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.32 (0.22), residues: 1544 helix: 1.56 (0.16), residues: 1159 sheet: None (None), residues: 0 loop : -1.20 (0.31), residues: 385 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP C 145 HIS 0.004 0.001 HIS A1363 PHE 0.043 0.001 PHE A1362 TYR 0.020 0.001 TYR A 850 ARG 0.004 0.000 ARG C 173 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3088 Ramachandran restraints generated. 1544 Oldfield, 0 Emsley, 1544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3088 Ramachandran restraints generated. 1544 Oldfield, 0 Emsley, 1544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 132 residues out of total 1408 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 104 time to evaluate : 1.428 Fit side-chains REVERT: A 656 MET cc_start: 0.6907 (tpt) cc_final: 0.6645 (tpp) REVERT: A 738 PHE cc_start: 0.7278 (m-80) cc_final: 0.6444 (m-80) REVERT: A 867 MET cc_start: 0.7591 (OUTLIER) cc_final: 0.6099 (pmt) REVERT: A 923 MET cc_start: 0.7321 (OUTLIER) cc_final: 0.6791 (mtm) REVERT: A 993 MET cc_start: 0.4748 (mmt) cc_final: 0.4344 (mmt) REVERT: A 1184 LEU cc_start: 0.7998 (OUTLIER) cc_final: 0.7791 (tt) REVERT: A 1191 THR cc_start: 0.8425 (t) cc_final: 0.8036 (m) REVERT: A 1457 GLU cc_start: 0.7383 (OUTLIER) cc_final: 0.7176 (pm20) REVERT: C 109 ARG cc_start: 0.8528 (mtp-110) cc_final: 0.7893 (mtp180) REVERT: C 195 GLU cc_start: 0.6280 (OUTLIER) cc_final: 0.5630 (mp0) REVERT: D 84 GLU cc_start: 0.8175 (tp30) cc_final: 0.7595 (tt0) REVERT: D 218 MET cc_start: 0.7828 (OUTLIER) cc_final: 0.7519 (mtt) outliers start: 28 outliers final: 18 residues processed: 123 average time/residue: 1.1128 time to fit residues: 152.0541 Evaluate side-chains 126 residues out of total 1408 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 102 time to evaluate : 1.485 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 435 THR Chi-restraints excluded: chain A residue 452 ASN Chi-restraints excluded: chain A residue 575 GLU Chi-restraints excluded: chain A residue 634 VAL Chi-restraints excluded: chain A residue 671 VAL Chi-restraints excluded: chain A residue 694 THR Chi-restraints excluded: chain A residue 867 MET Chi-restraints excluded: chain A residue 903 PHE Chi-restraints excluded: chain A residue 921 ASN Chi-restraints excluded: chain A residue 923 MET Chi-restraints excluded: chain A residue 989 LEU Chi-restraints excluded: chain A residue 995 THR Chi-restraints excluded: chain A residue 1184 LEU Chi-restraints excluded: chain A residue 1294 ASP Chi-restraints excluded: chain A residue 1299 LEU Chi-restraints excluded: chain A residue 1457 GLU Chi-restraints excluded: chain A residue 1511 LEU Chi-restraints excluded: chain C residue 100 VAL Chi-restraints excluded: chain C residue 117 ILE Chi-restraints excluded: chain C residue 142 LEU Chi-restraints excluded: chain C residue 195 GLU Chi-restraints excluded: chain D residue 111 THR Chi-restraints excluded: chain D residue 133 ASP Chi-restraints excluded: chain D residue 218 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 154 random chunks: chunk 130 optimal weight: 0.9990 chunk 37 optimal weight: 5.9990 chunk 112 optimal weight: 0.9990 chunk 18 optimal weight: 1.9990 chunk 33 optimal weight: 2.9990 chunk 122 optimal weight: 0.1980 chunk 51 optimal weight: 3.9990 chunk 125 optimal weight: 4.9990 chunk 15 optimal weight: 1.9990 chunk 22 optimal weight: 0.5980 chunk 107 optimal weight: 30.0000 overall best weight: 0.9586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 455 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 980 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4542 r_free = 0.4542 target = 0.212895 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.3973 r_free = 0.3973 target = 0.135620 restraints weight = 13900.359| |-----------------------------------------------------------------------------| r_work (start): 0.3953 rms_B_bonded: 2.93 r_work: 0.3734 rms_B_bonded: 3.80 restraints_weight: 0.5000 r_work (final): 0.3734 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7322 moved from start: 0.2105 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.053 12489 Z= 0.249 Angle : 0.629 13.834 16876 Z= 0.296 Chirality : 0.038 0.127 1991 Planarity : 0.004 0.060 2168 Dihedral : 4.127 18.992 1639 Min Nonbonded Distance : 2.185 Molprobity Statistics. All-atom Clashscore : 9.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.98 % Favored : 97.02 % Rotamer: Outliers : 2.27 % Allowed : 18.04 % Favored : 79.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.92 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.24 (0.22), residues: 1544 helix: 1.49 (0.15), residues: 1162 sheet: None (None), residues: 0 loop : -1.22 (0.31), residues: 382 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP C 145 HIS 0.004 0.001 HIS A1363 PHE 0.018 0.001 PHE A1362 TYR 0.022 0.001 TYR A 850 ARG 0.004 0.000 ARG C 173 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3656.41 seconds wall clock time: 66 minutes 29.94 seconds (3989.94 seconds total)