Starting phenix.real_space_refine on Wed Apr 30 01:15:42 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7oti_13060/04_2025/7oti_13060.cif Found real_map, /net/cci-nas-00/data/ceres_data/7oti_13060/04_2025/7oti_13060.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/7oti_13060/04_2025/7oti_13060.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7oti_13060/04_2025/7oti_13060.map" model { file = "/net/cci-nas-00/data/ceres_data/7oti_13060/04_2025/7oti_13060.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7oti_13060/04_2025/7oti_13060.cif" } resolution = 4.2 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= 0.007 sd= 0.210 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 38 5.16 5 C 5895 2.51 5 N 1552 2.21 5 O 1686 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 74 residue(s): 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5669/modules/chem_data/mon_lib" Total number of atoms: 9171 Number of models: 1 Model: "" Number of chains: 1 Chain: "A" Number of atoms: 9171 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1182, 9171 Classifications: {'peptide': 1182} Link IDs: {'PTRANS': 29, 'TRANS': 1152} Chain breaks: 1 Time building chain proxies: 5.71, per 1000 atoms: 0.62 Number of scatterers: 9171 At special positions: 0 Unit cell: (120.988, 109.515, 112.644, 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 38 16.00 O 1686 8.00 N 1552 7.00 C 5895 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 2.15 Conformation dependent library (CDL) restraints added in 1.1 seconds 2356 Ramachandran restraints generated. 1178 Oldfield, 0 Emsley, 1178 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2174 Finding SS restraints... Secondary structure from input PDB file: 51 helices and 6 sheets defined 68.1% alpha, 5.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.08 Creating SS restraints... Processing helix chain 'A' and resid 34 through 41 removed outlier: 3.881A pdb=" N PHE A 39 " --> pdb=" O LEU A 36 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N ARG A 40 " --> pdb=" O THR A 37 " (cutoff:3.500A) Processing helix chain 'A' and resid 44 through 86 removed outlier: 3.727A pdb=" N LEU A 48 " --> pdb=" O TRP A 44 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N MET A 50 " --> pdb=" O ASP A 46 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N LEU A 64 " --> pdb=" O HIS A 60 " (cutoff:3.500A) Proline residue: A 65 - end of helix removed outlier: 3.533A pdb=" N THR A 75 " --> pdb=" O PHE A 71 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N SER A 77 " --> pdb=" O ASP A 73 " (cutoff:3.500A) Processing helix chain 'A' and resid 91 through 134 removed outlier: 4.158A pdb=" N ARG A 97 " --> pdb=" O GLU A 93 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N PHE A 100 " --> pdb=" O LYS A 96 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N ALA A 111 " --> pdb=" O MET A 107 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N TYR A 112 " --> pdb=" O THR A 108 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N LEU A 122 " --> pdb=" O GLY A 118 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N ILE A 123 " --> pdb=" O ALA A 119 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N TYR A 126 " --> pdb=" O LEU A 122 " (cutoff:3.500A) Processing helix chain 'A' and resid 136 through 152 removed outlier: 5.425A pdb=" N HIS A 149 " --> pdb=" O GLN A 145 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N MET A 152 " --> pdb=" O PHE A 148 " (cutoff:3.500A) Processing helix chain 'A' and resid 155 through 160 removed outlier: 3.793A pdb=" N ASP A 160 " --> pdb=" O ILE A 156 " (cutoff:3.500A) Processing helix chain 'A' and resid 165 through 181 removed outlier: 4.108A pdb=" N ASP A 173 " --> pdb=" O THR A 169 " (cutoff:3.500A) removed outlier: 4.768A pdb=" N VAL A 175 " --> pdb=" O LEU A 171 " (cutoff:3.500A) removed outlier: 4.762A pdb=" N SER A 176 " --> pdb=" O THR A 172 " (cutoff:3.500A) removed outlier: 5.480A pdb=" N ASN A 179 " --> pdb=" O VAL A 175 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N GLU A 180 " --> pdb=" O SER A 176 " (cutoff:3.500A) Processing helix chain 'A' and resid 183 through 207 removed outlier: 4.149A pdb=" N GLY A 187 " --> pdb=" O GLY A 183 " (cutoff:3.500A) Processing helix chain 'A' and resid 207 through 256 removed outlier: 3.877A pdb=" N THR A 211 " --> pdb=" O GLY A 207 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N VAL A 213 " --> pdb=" O LYS A 209 " (cutoff:3.500A) Proline residue: A 219 - end of helix removed outlier: 4.162A pdb=" N LYS A 230 " --> pdb=" O GLY A 226 " (cutoff:3.500A) removed outlier: 4.609A pdb=" N PHE A 235 " --> pdb=" O ILE A 231 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N LYS A 238 " --> pdb=" O SER A 234 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N LYS A 245 " --> pdb=" O HIS A 241 " (cutoff:3.500A) removed outlier: 4.767A pdb=" N ALA A 246 " --> pdb=" O ALA A 242 " (cutoff:3.500A) removed outlier: 4.982A pdb=" N VAL A 253 " --> pdb=" O VAL A 249 " (cutoff:3.500A) Processing helix chain 'A' and resid 256 through 263 Processing helix chain 'A' and resid 264 through 269 removed outlier: 3.827A pdb=" N GLU A 269 " --> pdb=" O GLN A 266 " (cutoff:3.500A) Processing helix chain 'A' and resid 270 through 315 removed outlier: 3.995A pdb=" N ASN A 274 " --> pdb=" O LEU A 270 " (cutoff:3.500A) removed outlier: 4.538A pdb=" N ASN A 276 " --> pdb=" O ARG A 272 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N LEU A 277 " --> pdb=" O TYR A 273 " (cutoff:3.500A) removed outlier: 4.674A pdb=" N LYS A 281 " --> pdb=" O LEU A 277 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N LYS A 286 " --> pdb=" O ARG A 282 " (cutoff:3.500A) Processing helix chain 'A' and resid 328 through 363 removed outlier: 3.771A pdb=" N PHE A 332 " --> pdb=" O LEU A 328 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N SER A 333 " --> pdb=" O THR A 329 " (cutoff:3.500A) Proline residue: A 346 - end of helix removed outlier: 3.847A pdb=" N GLY A 356 " --> pdb=" O ALA A 352 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N VAL A 361 " --> pdb=" O ALA A 357 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N LYS A 363 " --> pdb=" O TYR A 359 " (cutoff:3.500A) Processing helix chain 'A' and resid 428 through 436 removed outlier: 4.156A pdb=" N VAL A 433 " --> pdb=" O LYS A 429 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N GLN A 434 " --> pdb=" O SER A 430 " (cutoff:3.500A) Processing helix chain 'A' and resid 458 through 465 Processing helix chain 'A' and resid 479 through 486 Processing helix chain 'A' and resid 492 through 503 Processing helix chain 'A' and resid 505 through 511 removed outlier: 3.532A pdb=" N ILE A 509 " --> pdb=" O ALA A 505 " (cutoff:3.500A) Processing helix chain 'A' and resid 514 through 518 Processing helix chain 'A' and resid 528 through 542 removed outlier: 3.811A pdb=" N ILE A 535 " --> pdb=" O GLN A 531 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA A 538 " --> pdb=" O ARG A 534 " (cutoff:3.500A) Processing helix chain 'A' and resid 558 through 573 removed outlier: 4.079A pdb=" N LYS A 571 " --> pdb=" O ALA A 567 " (cutoff:3.500A) Processing helix chain 'A' and resid 584 through 590 removed outlier: 3.710A pdb=" N VAL A 588 " --> pdb=" O ARG A 584 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N ASN A 590 " --> pdb=" O SER A 586 " (cutoff:3.500A) Processing helix chain 'A' and resid 607 through 615 removed outlier: 3.637A pdb=" N ARG A 613 " --> pdb=" O ASP A 609 " (cutoff:3.500A) Processing helix chain 'A' and resid 616 through 623 Processing helix chain 'A' and resid 694 through 699 removed outlier: 3.619A pdb=" N LEU A 699 " --> pdb=" O ARG A 695 " (cutoff:3.500A) Processing helix chain 'A' and resid 699 through 704 removed outlier: 3.649A pdb=" N GLU A 703 " --> pdb=" O LEU A 699 " (cutoff:3.500A) Processing helix chain 'A' and resid 709 through 737 removed outlier: 3.953A pdb=" N GLN A 721 " --> pdb=" O ASN A 717 " (cutoff:3.500A) Proline residue: A 722 - end of helix removed outlier: 4.078A pdb=" N SER A 725 " --> pdb=" O GLN A 721 " (cutoff:3.500A) Processing helix chain 'A' and resid 742 through 757 removed outlier: 3.529A pdb=" N GLN A 746 " --> pdb=" O GLU A 742 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N ASN A 749 " --> pdb=" O ARG A 745 " (cutoff:3.500A) Processing helix chain 'A' and resid 758 through 793 removed outlier: 4.248A pdb=" N LYS A 782 " --> pdb=" O GLU A 778 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N ARG A 785 " --> pdb=" O THR A 781 " (cutoff:3.500A) Processing helix chain 'A' and resid 807 through 838 removed outlier: 3.652A pdb=" N THR A 811 " --> pdb=" O THR A 807 " (cutoff:3.500A) removed outlier: 4.391A pdb=" N ARG A 813 " --> pdb=" O ALA A 809 " (cutoff:3.500A) removed outlier: 4.973A pdb=" N ALA A 818 " --> pdb=" O LEU A 814 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N GLY A 826 " --> pdb=" O LYS A 822 " (cutoff:3.500A) removed outlier: 4.613A pdb=" N LEU A 829 " --> pdb=" O THR A 825 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N ILE A 832 " --> pdb=" O ARG A 828 " (cutoff:3.500A) Processing helix chain 'A' and resid 838 through 846 removed outlier: 3.815A pdb=" N ILE A 843 " --> pdb=" O LEU A 839 " (cutoff:3.500A) Processing helix chain 'A' and resid 851 through 889 Proline residue: A 862 - end of helix removed outlier: 4.117A pdb=" N LYS A 873 " --> pdb=" O VAL A 869 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N LYS A 883 " --> pdb=" O ALA A 879 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LYS A 884 " --> pdb=" O LEU A 880 " (cutoff:3.500A) Processing helix chain 'A' and resid 890 through 895 Processing helix chain 'A' and resid 899 through 905 removed outlier: 3.830A pdb=" N VAL A 903 " --> pdb=" O PHE A 900 " (cutoff:3.500A) Processing helix chain 'A' and resid 906 through 920 removed outlier: 4.155A pdb=" N GLN A 910 " --> pdb=" O LEU A 906 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N GLN A 918 " --> pdb=" O THR A 914 " (cutoff:3.500A) Processing helix chain 'A' and resid 920 through 955 removed outlier: 3.929A pdb=" N MET A 945 " --> pdb=" O THR A 941 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N TYR A 946 " --> pdb=" O GLN A 942 " (cutoff:3.500A) Processing helix chain 'A' and resid 958 through 964 removed outlier: 3.740A pdb=" N GLN A 963 " --> pdb=" O LEU A 959 " (cutoff:3.500A) Processing helix chain 'A' and resid 969 through 1010 removed outlier: 3.716A pdb=" N VAL A 973 " --> pdb=" O ASN A 969 " (cutoff:3.500A) removed outlier: 5.227A pdb=" N SER A 989 " --> pdb=" O GLY A 985 " (cutoff:3.500A) Proline residue: A 992 - end of helix removed outlier: 3.613A pdb=" N THR A 998 " --> pdb=" O TYR A 994 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N VAL A 999 " --> pdb=" O ALA A 995 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N SER A1002 " --> pdb=" O THR A 998 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N HIS A1003 " --> pdb=" O VAL A 999 " (cutoff:3.500A) Processing helix chain 'A' and resid 1023 through 1027 Processing helix chain 'A' and resid 1042 through 1046 Processing helix chain 'A' and resid 1071 through 1080 removed outlier: 4.459A pdb=" N LEU A1078 " --> pdb=" O THR A1074 " (cutoff:3.500A) Processing helix chain 'A' and resid 1096 through 1100 Processing helix chain 'A' and resid 1101 through 1106 Processing helix chain 'A' and resid 1122 through 1128 removed outlier: 3.939A pdb=" N ALA A1128 " --> pdb=" O ALA A1124 " (cutoff:3.500A) Processing helix chain 'A' and resid 1137 through 1148 Processing helix chain 'A' and resid 1151 through 1156 Processing helix chain 'A' and resid 1159 through 1163 Processing helix chain 'A' and resid 1173 through 1187 Processing helix chain 'A' and resid 1204 through 1215 Processing helix chain 'A' and resid 1229 through 1235 removed outlier: 3.756A pdb=" N ILE A1233 " --> pdb=" O ARG A1229 " (cutoff:3.500A) Processing helix chain 'A' and resid 1253 through 1257 Processing helix chain 'A' and resid 1261 through 1269 removed outlier: 5.395A pdb=" N VAL A1267 " --> pdb=" O TYR A1263 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 406 through 409 removed outlier: 3.890A pdb=" N GLY A 408 " --> pdb=" O ILE A 393 " (cutoff:3.500A) removed outlier: 6.481A pdb=" N ILE A 393 " --> pdb=" O GLY A 408 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N ILE A 393 " --> pdb=" O ASP A 444 " (cutoff:3.500A) removed outlier: 6.585A pdb=" N ASP A 444 " --> pdb=" O ILE A 393 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 579 through 580 removed outlier: 6.409A pdb=" N ALA A 420 " --> pdb=" O ALA A 595 " (cutoff:3.500A) removed outlier: 6.542A pdb=" N PHE A 597 " --> pdb=" O ALA A 420 " (cutoff:3.500A) removed outlier: 5.028A pdb=" N VAL A 422 " --> pdb=" O PHE A 597 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N GLU A 604 " --> pdb=" O GLY A 596 " (cutoff:3.500A) removed outlier: 6.860A pdb=" N ASP A 598 " --> pdb=" O ILE A 602 " (cutoff:3.500A) removed outlier: 5.204A pdb=" N ILE A 602 " --> pdb=" O ASP A 598 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 466 through 468 Processing sheet with id=AA4, first strand: chain 'A' and resid 1049 through 1055 removed outlier: 6.264A pdb=" N GLN A1050 " --> pdb=" O VAL A1037 " (cutoff:3.500A) removed outlier: 5.756A pdb=" N VAL A1037 " --> pdb=" O GLN A1050 " (cutoff:3.500A) removed outlier: 4.396A pdb=" N LEU A1052 " --> pdb=" O GLY A1035 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N VAL A1036 " --> pdb=" O ALA A1087 " (cutoff:3.500A) removed outlier: 6.595A pdb=" N ALA A1087 " --> pdb=" O VAL A1036 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 1192 through 1195 removed outlier: 6.573A pdb=" N LEU A1193 " --> pdb=" O ILE A1224 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N GLN A1060 " --> pdb=" O CYS A1223 " (cutoff:3.500A) removed outlier: 7.515A pdb=" N VAL A1225 " --> pdb=" O GLN A1060 " (cutoff:3.500A) removed outlier: 6.669A pdb=" N LEU A1062 " --> pdb=" O VAL A1225 " (cutoff:3.500A) removed outlier: 6.400A pdb=" N THR A1061 " --> pdb=" O LEU A1238 " (cutoff:3.500A) removed outlier: 8.114A pdb=" N VAL A1240 " --> pdb=" O THR A1061 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N ALA A1063 " --> pdb=" O VAL A1240 " (cutoff:3.500A) removed outlier: 7.266A pdb=" N ILE A1242 " --> pdb=" O ALA A1063 " (cutoff:3.500A) removed outlier: 6.858A pdb=" N VAL A1065 " --> pdb=" O ILE A1242 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N GLU A1249 " --> pdb=" O VAL A1241 " (cutoff:3.500A) removed outlier: 5.932A pdb=" N GLN A1243 " --> pdb=" O VAL A1247 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N VAL A1247 " --> pdb=" O GLN A1243 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 1120 through 1121 removed outlier: 4.239A pdb=" N GLY A1166 " --> pdb=" O CYS A1121 " (cutoff:3.500A) 530 hydrogen bonds defined for protein. 1524 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: 3.08 Time building geometry restraints manager: 2.56 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 1817 1.33 - 1.45: 2112 1.45 - 1.58: 5341 1.58 - 1.70: 0 1.70 - 1.82: 69 Bond restraints: 9339 Sorted by residual: bond pdb=" CA PRO A 740 " pdb=" C PRO A 740 " ideal model delta sigma weight residual 1.517 1.549 -0.032 9.30e-03 1.16e+04 1.18e+01 bond pdb=" CA PRO A 689 " pdb=" C PRO A 689 " ideal model delta sigma weight residual 1.517 1.548 -0.031 9.30e-03 1.16e+04 1.13e+01 bond pdb=" CZ ARG A1229 " pdb=" NH2 ARG A1229 " ideal model delta sigma weight residual 1.330 1.289 0.041 1.30e-02 5.92e+03 9.96e+00 bond pdb=" CZ ARG A 783 " pdb=" NH2 ARG A 783 " ideal model delta sigma weight residual 1.330 1.290 0.040 1.30e-02 5.92e+03 9.51e+00 bond pdb=" CZ ARG A1218 " pdb=" NH2 ARG A1218 " ideal model delta sigma weight residual 1.330 1.290 0.040 1.30e-02 5.92e+03 9.46e+00 ... (remaining 9334 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.34: 9780 2.34 - 4.69: 2539 4.69 - 7.03: 277 7.03 - 9.38: 25 9.38 - 11.72: 5 Bond angle restraints: 12626 Sorted by residual: angle pdb=" N PRO A 689 " pdb=" CA PRO A 689 " pdb=" C PRO A 689 " ideal model delta sigma weight residual 110.70 122.42 -11.72 1.22e+00 6.72e-01 9.23e+01 angle pdb=" CA PHE A 979 " pdb=" CB PHE A 979 " pdb=" CG PHE A 979 " ideal model delta sigma weight residual 113.80 122.00 -8.20 1.00e+00 1.00e+00 6.72e+01 angle pdb=" N PRO A 740 " pdb=" CA PRO A 740 " pdb=" C PRO A 740 " ideal model delta sigma weight residual 110.70 119.98 -9.28 1.22e+00 6.72e-01 5.78e+01 angle pdb=" CA ASP A 558 " pdb=" CB ASP A 558 " pdb=" CG ASP A 558 " ideal model delta sigma weight residual 112.60 119.77 -7.17 1.00e+00 1.00e+00 5.14e+01 angle pdb=" CA PHE A 39 " pdb=" CB PHE A 39 " pdb=" CG PHE A 39 " ideal model delta sigma weight residual 113.80 119.83 -6.03 1.00e+00 1.00e+00 3.64e+01 ... (remaining 12621 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 19.50: 5040 19.50 - 38.99: 389 38.99 - 58.49: 93 58.49 - 77.98: 28 77.98 - 97.48: 18 Dihedral angle restraints: 5568 sinusoidal: 2178 harmonic: 3390 Sorted by residual: dihedral pdb=" CA VAL A 474 " pdb=" C VAL A 474 " pdb=" N LEU A 475 " pdb=" CA LEU A 475 " ideal model delta harmonic sigma weight residual 180.00 142.13 37.87 0 5.00e+00 4.00e-02 5.74e+01 dihedral pdb=" CA ILE A 384 " pdb=" C ILE A 384 " pdb=" N GLN A 385 " pdb=" CA GLN A 385 " ideal model delta harmonic sigma weight residual 180.00 143.38 36.62 0 5.00e+00 4.00e-02 5.36e+01 dihedral pdb=" CA LEU A1092 " pdb=" C LEU A1092 " pdb=" N ASP A1093 " pdb=" CA ASP A1093 " ideal model delta harmonic sigma weight residual 180.00 143.68 36.32 0 5.00e+00 4.00e-02 5.28e+01 ... (remaining 5565 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.108: 1079 0.108 - 0.215: 310 0.215 - 0.323: 50 0.323 - 0.430: 13 0.430 - 0.538: 4 Chirality restraints: 1456 Sorted by residual: chirality pdb=" CA THR A1204 " pdb=" N THR A1204 " pdb=" C THR A1204 " pdb=" CB THR A1204 " both_signs ideal model delta sigma weight residual False 2.53 1.99 0.54 2.00e-01 2.50e+01 7.23e+00 chirality pdb=" CA ASP A 517 " pdb=" N ASP A 517 " pdb=" C ASP A 517 " pdb=" CB ASP A 517 " both_signs ideal model delta sigma weight residual False 2.51 2.00 0.51 2.00e-01 2.50e+01 6.45e+00 chirality pdb=" CA LYS A1010 " pdb=" N LYS A1010 " pdb=" C LYS A1010 " pdb=" CB LYS A1010 " both_signs ideal model delta sigma weight residual False 2.51 2.03 0.48 2.00e-01 2.50e+01 5.82e+00 ... (remaining 1453 not shown) Planarity restraints: 1605 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TYR A 359 " 0.188 2.00e-02 2.50e+03 1.12e-01 2.50e+02 pdb=" CG TYR A 359 " -0.028 2.00e-02 2.50e+03 pdb=" CD1 TYR A 359 " -0.080 2.00e-02 2.50e+03 pdb=" CD2 TYR A 359 " -0.093 2.00e-02 2.50e+03 pdb=" CE1 TYR A 359 " -0.086 2.00e-02 2.50e+03 pdb=" CE2 TYR A 359 " -0.072 2.00e-02 2.50e+03 pdb=" CZ TYR A 359 " -0.018 2.00e-02 2.50e+03 pdb=" OH TYR A 359 " 0.189 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR A1083 " -0.186 2.00e-02 2.50e+03 1.07e-01 2.31e+02 pdb=" CG TYR A1083 " 0.038 2.00e-02 2.50e+03 pdb=" CD1 TYR A1083 " 0.090 2.00e-02 2.50e+03 pdb=" CD2 TYR A1083 " 0.078 2.00e-02 2.50e+03 pdb=" CE1 TYR A1083 " 0.065 2.00e-02 2.50e+03 pdb=" CE2 TYR A1083 " 0.077 2.00e-02 2.50e+03 pdb=" CZ TYR A1083 " 0.016 2.00e-02 2.50e+03 pdb=" OH TYR A1083 " -0.178 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR A 243 " -0.187 2.00e-02 2.50e+03 9.75e-02 1.90e+02 pdb=" CG TYR A 243 " 0.075 2.00e-02 2.50e+03 pdb=" CD1 TYR A 243 " 0.080 2.00e-02 2.50e+03 pdb=" CD2 TYR A 243 " 0.090 2.00e-02 2.50e+03 pdb=" CE1 TYR A 243 " 0.048 2.00e-02 2.50e+03 pdb=" CE2 TYR A 243 " 0.035 2.00e-02 2.50e+03 pdb=" CZ TYR A 243 " -0.011 2.00e-02 2.50e+03 pdb=" OH TYR A 243 " -0.131 2.00e-02 2.50e+03 ... (remaining 1602 not shown) Histogram of nonbonded interaction distances: 2.51 - 2.99: 4404 2.99 - 3.46: 10662 3.46 - 3.94: 15991 3.94 - 4.42: 17608 4.42 - 4.90: 27951 Nonbonded interactions: 76616 Sorted by model distance: nonbonded pdb=" OD1 ASP A 687 " pdb=" OG SER A1000 " model vdw 2.507 3.040 nonbonded pdb=" OG SER A1173 " pdb=" OD2 ASP A1203 " model vdw 2.525 3.040 nonbonded pdb=" OG SER A 88 " pdb=" OD2 ASP A 95 " model vdw 2.531 3.040 nonbonded pdb=" OD2 ASP A 802 " pdb=" OG1 THR A1042 " model vdw 2.536 3.040 nonbonded pdb=" OE2 GLU A 155 " pdb=" OG SER A 375 " model vdw 2.538 3.040 ... (remaining 76611 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== 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: 0.990 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: 0.420 Check model and map are aligned: 0.080 Set scattering table: 0.090 Process input model: 24.280 Find NCS groups from input model: 0.100 Set up NCS constraints: 0.040 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.930 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 28.940 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.2534 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 : 0.014 0.041 9339 Z= 0.851 Angle : 1.994 11.720 12626 Z= 1.325 Chirality : 0.104 0.538 1456 Planarity : 0.018 0.181 1605 Dihedral : 16.952 97.478 3394 Min Nonbonded Distance : 2.507 Molprobity Statistics. All-atom Clashscore : 0.59 Ramachandran Plot: Outliers : 1.36 % Allowed : 10.78 % Favored : 87.86 % Rotamer: Outliers : 4.71 % Allowed : 9.63 % Favored : 85.66 % Cbeta Deviations : 1.10 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 3.45 % Twisted General : 0.52 % 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: -3.63 (0.20), residues: 1178 helix: -1.84 (0.16), residues: 743 sheet: -3.47 (0.59), residues: 43 loop : -3.14 (0.27), residues: 392 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.130 0.023 TRP A 132 HIS 0.027 0.005 HIS A1003 PHE 0.069 0.013 PHE A 979 TYR 0.189 0.029 TYR A 359 ARG 0.024 0.003 ARG A1164 Details of bonding type rmsd hydrogen bonds : bond 0.19006 ( 530) hydrogen bonds : angle 8.25543 ( 1524) covalent geometry : bond 0.01426 ( 9339) covalent geometry : angle 1.99357 (12626) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2356 Ramachandran restraints generated. 1178 Oldfield, 0 Emsley, 1178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2356 Ramachandran restraints generated. 1178 Oldfield, 0 Emsley, 1178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 313 residues out of total 976 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 46 poor density : 267 time to evaluate : 0.947 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 64 LEU cc_start: 0.7039 (mt) cc_final: 0.6543 (mm) REVERT: A 108 THR cc_start: 0.1207 (m) cc_final: 0.0797 (m) REVERT: A 175 VAL cc_start: 0.3434 (m) cc_final: 0.2806 (m) REVERT: A 202 ILE cc_start: 0.6083 (mp) cc_final: 0.5833 (tp) REVERT: A 512 LEU cc_start: -0.0350 (mt) cc_final: -0.0670 (mt) REVERT: A 542 VAL cc_start: -0.1632 (OUTLIER) cc_final: -0.2003 (p) REVERT: A 574 GLU cc_start: -0.1997 (OUTLIER) cc_final: -0.3300 (mm-30) REVERT: A 721 GLN cc_start: 0.5273 (mm-40) cc_final: 0.5044 (mm-40) REVERT: A 926 ASN cc_start: 0.3776 (t0) cc_final: 0.3178 (t0) REVERT: A 941 THR cc_start: 0.5614 (m) cc_final: 0.5199 (m) REVERT: A 978 VAL cc_start: 0.6526 (t) cc_final: 0.6311 (t) REVERT: A 1078 LEU cc_start: 0.1434 (mt) cc_final: 0.0882 (mp) REVERT: A 1139 GLU cc_start: 0.4120 (mp0) cc_final: 0.2274 (pp20) outliers start: 46 outliers final: 5 residues processed: 302 average time/residue: 0.2642 time to fit residues: 103.7151 Evaluate side-chains 162 residues out of total 976 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 155 time to evaluate : 0.939 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 118 random chunks: chunk 99 optimal weight: 4.9990 chunk 89 optimal weight: 0.8980 chunk 49 optimal weight: 1.9990 chunk 30 optimal weight: 1.9990 chunk 60 optimal weight: 4.9990 chunk 47 optimal weight: 2.9990 chunk 92 optimal weight: 3.9990 chunk 35 optimal weight: 4.9990 chunk 56 optimal weight: 6.9990 chunk 68 optimal weight: 4.9990 chunk 107 optimal weight: 0.5980 overall best weight: 1.6986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 154 GLN A 191 GLN A 347 ASN A 394 HIS A 424 ASN A 437 GLN A 504 ASN A 608 HIS ** A 834 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 852 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 942 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1234 GLN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4835 r_free = 0.4835 target = 0.186600 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.4649 r_free = 0.4649 target = 0.167819 restraints weight = 34106.150| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.4689 r_free = 0.4689 target = 0.171251 restraints weight = 24842.596| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.4717 r_free = 0.4717 target = 0.173674 restraints weight = 18562.700| |-----------------------------------------------------------------------------| r_work (final): 0.4712 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4834 moved from start: 0.4824 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 9339 Z= 0.201 Angle : 0.835 10.372 12626 Z= 0.452 Chirality : 0.047 0.172 1456 Planarity : 0.006 0.047 1605 Dihedral : 7.068 43.319 1267 Min Nonbonded Distance : 2.482 Molprobity Statistics. All-atom Clashscore : 12.42 Ramachandran Plot: Outliers : 0.51 % Allowed : 6.79 % Favored : 92.70 % Rotamer: Outliers : 0.61 % Allowed : 5.74 % Favored : 93.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 3.45 % Twisted General : 0.09 % 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: -1.97 (0.23), residues: 1178 helix: -0.47 (0.18), residues: 741 sheet: -2.81 (0.53), residues: 65 loop : -2.58 (0.29), residues: 372 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP A 694 HIS 0.007 0.002 HIS A1253 PHE 0.040 0.003 PHE A 196 TYR 0.020 0.002 TYR A1263 ARG 0.006 0.001 ARG A 785 Details of bonding type rmsd hydrogen bonds : bond 0.06115 ( 530) hydrogen bonds : angle 5.58748 ( 1524) covalent geometry : bond 0.00400 ( 9339) covalent geometry : angle 0.83543 (12626) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2356 Ramachandran restraints generated. 1178 Oldfield, 0 Emsley, 1178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2356 Ramachandran restraints generated. 1178 Oldfield, 0 Emsley, 1178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 208 residues out of total 976 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 202 time to evaluate : 0.944 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 41 TYR cc_start: 0.5069 (t80) cc_final: 0.4673 (m-80) REVERT: A 49 TYR cc_start: 0.6886 (m-80) cc_final: 0.6476 (m-10) REVERT: A 99 MET cc_start: 0.0858 (mmm) cc_final: 0.0330 (mpp) REVERT: A 102 LYS cc_start: 0.7240 (tptm) cc_final: 0.6851 (mttt) REVERT: A 103 LEU cc_start: 0.7588 (mt) cc_final: 0.7386 (mt) REVERT: A 152 MET cc_start: 0.4034 (ptt) cc_final: 0.3654 (ptt) REVERT: A 175 VAL cc_start: 0.6293 (m) cc_final: 0.6061 (m) REVERT: A 186 ILE cc_start: 0.8411 (pt) cc_final: 0.7586 (pt) REVERT: A 188 MET cc_start: 0.8459 (mmm) cc_final: 0.8258 (mmm) REVERT: A 812 THR cc_start: 0.8539 (p) cc_final: 0.8281 (p) REVERT: A 872 MET cc_start: 0.7956 (mmp) cc_final: 0.7714 (mmp) REVERT: A 897 ILE cc_start: 0.7155 (pt) cc_final: 0.6948 (pt) REVERT: A 930 LYS cc_start: 0.9001 (ttpt) cc_final: 0.8385 (tttt) REVERT: A 1090 VAL cc_start: 0.2300 (OUTLIER) cc_final: 0.2000 (p) REVERT: A 1221 ARG cc_start: 0.8096 (mmt-90) cc_final: 0.7878 (mmt-90) outliers start: 6 outliers final: 1 residues processed: 207 average time/residue: 0.2549 time to fit residues: 69.7622 Evaluate side-chains 134 residues out of total 976 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 132 time to evaluate : 0.964 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 118 random chunks: chunk 23 optimal weight: 5.9990 chunk 62 optimal weight: 0.6980 chunk 34 optimal weight: 0.7980 chunk 79 optimal weight: 0.7980 chunk 48 optimal weight: 8.9990 chunk 24 optimal weight: 5.9990 chunk 88 optimal weight: 0.9980 chunk 55 optimal weight: 20.0000 chunk 22 optimal weight: 0.8980 chunk 29 optimal weight: 0.0170 chunk 2 optimal weight: 8.9990 overall best weight: 0.6418 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 60 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 87 ASN ** A 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 191 GLN A 275 ASN A 437 GLN ** A 769 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 820 GLN ** A 852 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 910 GLN ** A1020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1228 HIS Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4829 r_free = 0.4829 target = 0.186142 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.4663 r_free = 0.4663 target = 0.168567 restraints weight = 34864.497| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.4696 r_free = 0.4696 target = 0.171583 restraints weight = 25967.071| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.4721 r_free = 0.4721 target = 0.173760 restraints weight = 19799.657| |-----------------------------------------------------------------------------| r_work (final): 0.4718 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4786 moved from start: 0.5872 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 9339 Z= 0.162 Angle : 0.751 8.949 12626 Z= 0.403 Chirality : 0.044 0.167 1456 Planarity : 0.005 0.060 1605 Dihedral : 6.343 35.697 1267 Min Nonbonded Distance : 2.499 Molprobity Statistics. All-atom Clashscore : 11.61 Ramachandran Plot: Outliers : 0.51 % Allowed : 7.22 % Favored : 92.28 % Rotamer: Outliers : 0.10 % Allowed : 4.00 % Favored : 95.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.09 % 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: -1.59 (0.23), residues: 1178 helix: -0.16 (0.19), residues: 734 sheet: -2.47 (0.57), residues: 65 loop : -2.45 (0.29), residues: 379 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP A 132 HIS 0.007 0.001 HIS A1228 PHE 0.056 0.002 PHE A 148 TYR 0.027 0.002 TYR A 243 ARG 0.010 0.001 ARG A 463 Details of bonding type rmsd hydrogen bonds : bond 0.05603 ( 530) hydrogen bonds : angle 5.18697 ( 1524) covalent geometry : bond 0.00310 ( 9339) covalent geometry : angle 0.75078 (12626) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2356 Ramachandran restraints generated. 1178 Oldfield, 0 Emsley, 1178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2356 Ramachandran restraints generated. 1178 Oldfield, 0 Emsley, 1178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 183 residues out of total 976 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 182 time to evaluate : 0.992 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 41 TYR cc_start: 0.4829 (t80) cc_final: 0.4586 (m-80) REVERT: A 152 MET cc_start: 0.4061 (ptt) cc_final: 0.3834 (ptt) REVERT: A 175 VAL cc_start: 0.5745 (m) cc_final: 0.5056 (m) REVERT: A 188 MET cc_start: 0.8504 (mmm) cc_final: 0.8188 (mmp) REVERT: A 812 THR cc_start: 0.8530 (p) cc_final: 0.8262 (p) REVERT: A 874 MET cc_start: 0.8507 (tpp) cc_final: 0.8297 (tpp) REVERT: A 891 LYS cc_start: 0.8390 (mmmt) cc_final: 0.7145 (mttm) REVERT: A 897 ILE cc_start: 0.7036 (pt) cc_final: 0.6773 (pt) REVERT: A 930 LYS cc_start: 0.8882 (ttmt) cc_final: 0.8639 (tttt) REVERT: A 1026 MET cc_start: 0.1149 (mpp) cc_final: -0.1110 (ppp) outliers start: 1 outliers final: 0 residues processed: 182 average time/residue: 0.2484 time to fit residues: 60.4768 Evaluate side-chains 127 residues out of total 976 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 127 time to evaluate : 0.928 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 118 random chunks: chunk 56 optimal weight: 20.0000 chunk 15 optimal weight: 0.0170 chunk 115 optimal weight: 3.9990 chunk 75 optimal weight: 7.9990 chunk 16 optimal weight: 3.9990 chunk 113 optimal weight: 9.9990 chunk 61 optimal weight: 6.9990 chunk 97 optimal weight: 9.9990 chunk 68 optimal weight: 9.9990 chunk 83 optimal weight: 1.9990 chunk 89 optimal weight: 6.9990 overall best weight: 3.4026 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 145 GLN A 149 HIS ** A 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 424 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 769 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 852 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 942 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4708 r_free = 0.4708 target = 0.174932 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.4543 r_free = 0.4543 target = 0.158248 restraints weight = 39691.355| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 38)----------------| | r_work = 0.4580 r_free = 0.4580 target = 0.161219 restraints weight = 29073.405| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 41)----------------| | r_work = 0.4603 r_free = 0.4603 target = 0.163232 restraints weight = 21622.385| |-----------------------------------------------------------------------------| r_work (final): 0.4585 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5233 moved from start: 0.7074 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 9339 Z= 0.211 Angle : 0.825 9.209 12626 Z= 0.441 Chirality : 0.048 0.217 1456 Planarity : 0.006 0.053 1605 Dihedral : 6.435 37.668 1267 Min Nonbonded Distance : 2.498 Molprobity Statistics. All-atom Clashscore : 19.66 Ramachandran Plot: Outliers : 0.42 % Allowed : 7.47 % Favored : 92.11 % Rotamer: Outliers : 0.00 % Allowed : 4.30 % Favored : 95.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.09 % 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: -1.92 (0.23), residues: 1178 helix: -0.45 (0.18), residues: 751 sheet: -2.46 (0.59), residues: 56 loop : -2.65 (0.29), residues: 371 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP A 158 HIS 0.012 0.002 HIS A1228 PHE 0.050 0.003 PHE A 934 TYR 0.034 0.003 TYR A 243 ARG 0.007 0.001 ARG A 573 Details of bonding type rmsd hydrogen bonds : bond 0.05514 ( 530) hydrogen bonds : angle 5.24249 ( 1524) covalent geometry : bond 0.00437 ( 9339) covalent geometry : angle 0.82487 (12626) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2356 Ramachandran restraints generated. 1178 Oldfield, 0 Emsley, 1178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2356 Ramachandran restraints generated. 1178 Oldfield, 0 Emsley, 1178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 178 residues out of total 976 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 178 time to evaluate : 0.951 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 99 MET cc_start: 0.0702 (mmm) cc_final: 0.0436 (mpp) REVERT: A 152 MET cc_start: 0.5285 (ptt) cc_final: 0.5024 (ptm) REVERT: A 188 MET cc_start: 0.8594 (mmm) cc_final: 0.8332 (mmm) REVERT: A 775 LYS cc_start: 0.8584 (mptt) cc_final: 0.7734 (pttp) REVERT: A 874 MET cc_start: 0.8490 (tpp) cc_final: 0.8273 (tpp) REVERT: A 885 GLU cc_start: 0.6856 (mt-10) cc_final: 0.6188 (mt-10) REVERT: A 930 LYS cc_start: 0.9118 (ttmt) cc_final: 0.8896 (ttmt) REVERT: A 944 MET cc_start: 0.8314 (mmm) cc_final: 0.7292 (mtp) REVERT: A 1014 ILE cc_start: 0.6118 (pt) cc_final: 0.5786 (pt) REVERT: A 1162 ASN cc_start: 0.7513 (m-40) cc_final: 0.7090 (p0) outliers start: 0 outliers final: 0 residues processed: 178 average time/residue: 0.2535 time to fit residues: 60.4339 Evaluate side-chains 124 residues out of total 976 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 124 time to evaluate : 1.075 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 118 random chunks: chunk 15 optimal weight: 6.9990 chunk 103 optimal weight: 0.7980 chunk 31 optimal weight: 3.9990 chunk 81 optimal weight: 0.0970 chunk 49 optimal weight: 2.9990 chunk 46 optimal weight: 0.8980 chunk 70 optimal weight: 0.0570 chunk 107 optimal weight: 6.9990 chunk 94 optimal weight: 9.9990 chunk 37 optimal weight: 9.9990 chunk 17 optimal weight: 9.9990 overall best weight: 0.9698 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 60 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 154 GLN ** A 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 533 GLN ** A 769 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 852 GLN ** A1108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4750 r_free = 0.4750 target = 0.178762 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.4589 r_free = 0.4589 target = 0.162458 restraints weight = 40567.531| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.4626 r_free = 0.4626 target = 0.165549 restraints weight = 28900.783| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 47)----------------| | r_work = 0.4649 r_free = 0.4649 target = 0.167611 restraints weight = 21636.200| |-----------------------------------------------------------------------------| r_work (final): 0.4636 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5120 moved from start: 0.7415 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 9339 Z= 0.148 Angle : 0.737 10.317 12626 Z= 0.387 Chirality : 0.044 0.233 1456 Planarity : 0.005 0.046 1605 Dihedral : 5.822 33.080 1267 Min Nonbonded Distance : 2.484 Molprobity Statistics. All-atom Clashscore : 13.88 Ramachandran Plot: Outliers : 0.59 % Allowed : 6.96 % Favored : 92.44 % Rotamer: Outliers : 0.00 % Allowed : 3.79 % Favored : 96.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.09 % 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: -1.51 (0.23), residues: 1178 helix: -0.11 (0.18), residues: 736 sheet: -2.22 (0.61), residues: 56 loop : -2.47 (0.29), residues: 386 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP A 158 HIS 0.012 0.002 HIS A1228 PHE 0.034 0.002 PHE A 196 TYR 0.019 0.002 TYR A 112 ARG 0.006 0.001 ARG A1229 Details of bonding type rmsd hydrogen bonds : bond 0.04859 ( 530) hydrogen bonds : angle 4.93193 ( 1524) covalent geometry : bond 0.00292 ( 9339) covalent geometry : angle 0.73737 (12626) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2356 Ramachandran restraints generated. 1178 Oldfield, 0 Emsley, 1178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2356 Ramachandran restraints generated. 1178 Oldfield, 0 Emsley, 1178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 162 residues out of total 976 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 162 time to evaluate : 1.086 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 127 ILE cc_start: 0.8868 (mm) cc_final: 0.8643 (mm) REVERT: A 186 ILE cc_start: 0.8249 (pt) cc_final: 0.7597 (pt) REVERT: A 271 GLU cc_start: 0.7295 (tp30) cc_final: 0.6399 (pm20) REVERT: A 904 VAL cc_start: 0.7158 (t) cc_final: 0.6940 (t) REVERT: A 944 MET cc_start: 0.8234 (mmm) cc_final: 0.7251 (mtm) REVERT: A 1014 ILE cc_start: 0.6330 (pt) cc_final: 0.6003 (pt) REVERT: A 1162 ASN cc_start: 0.7566 (m-40) cc_final: 0.7016 (p0) outliers start: 0 outliers final: 0 residues processed: 162 average time/residue: 0.2284 time to fit residues: 50.7811 Evaluate side-chains 121 residues out of total 976 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 121 time to evaluate : 0.928 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 118 random chunks: chunk 49 optimal weight: 10.0000 chunk 117 optimal weight: 0.7980 chunk 53 optimal weight: 3.9990 chunk 8 optimal weight: 7.9990 chunk 104 optimal weight: 0.9990 chunk 40 optimal weight: 5.9990 chunk 10 optimal weight: 1.9990 chunk 98 optimal weight: 6.9990 chunk 91 optimal weight: 4.9990 chunk 77 optimal weight: 5.9990 chunk 37 optimal weight: 8.9990 overall best weight: 2.5588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 60 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 153 ASN ** A 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 424 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 452 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 533 GLN ** A 769 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 852 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4711 r_free = 0.4711 target = 0.174440 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.4567 r_free = 0.4567 target = 0.159461 restraints weight = 39977.292| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 42)----------------| | r_work = 0.4598 r_free = 0.4598 target = 0.162216 restraints weight = 29337.974| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.4618 r_free = 0.4618 target = 0.163955 restraints weight = 22346.206| |-----------------------------------------------------------------------------| r_work (final): 0.4606 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5244 moved from start: 0.8084 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.037 9339 Z= 0.183 Angle : 0.767 10.088 12626 Z= 0.409 Chirality : 0.046 0.270 1456 Planarity : 0.005 0.059 1605 Dihedral : 5.883 34.392 1267 Min Nonbonded Distance : 2.469 Molprobity Statistics. All-atom Clashscore : 19.39 Ramachandran Plot: Outliers : 0.51 % Allowed : 7.39 % Favored : 92.11 % Rotamer: Outliers : 0.00 % Allowed : 3.38 % Favored : 96.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.09 % 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: -1.76 (0.23), residues: 1178 helix: -0.31 (0.18), residues: 739 sheet: -2.58 (0.66), residues: 48 loop : -2.55 (0.29), residues: 391 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP A 851 HIS 0.011 0.002 HIS A1253 PHE 0.033 0.002 PHE A 196 TYR 0.025 0.002 TYR A1017 ARG 0.006 0.001 ARG A 463 Details of bonding type rmsd hydrogen bonds : bond 0.04937 ( 530) hydrogen bonds : angle 5.16255 ( 1524) covalent geometry : bond 0.00372 ( 9339) covalent geometry : angle 0.76696 (12626) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2356 Ramachandran restraints generated. 1178 Oldfield, 0 Emsley, 1178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2356 Ramachandran restraints generated. 1178 Oldfield, 0 Emsley, 1178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 165 residues out of total 976 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 165 time to evaluate : 0.931 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 127 ILE cc_start: 0.8828 (mm) cc_final: 0.8613 (mm) REVERT: A 186 ILE cc_start: 0.8099 (pt) cc_final: 0.7412 (pt) REVERT: A 197 PHE cc_start: 0.8879 (t80) cc_final: 0.8605 (t80) REVERT: A 775 LYS cc_start: 0.8622 (mptt) cc_final: 0.7846 (pttp) REVERT: A 874 MET cc_start: 0.8363 (tpp) cc_final: 0.8162 (tpp) REVERT: A 904 VAL cc_start: 0.7283 (t) cc_final: 0.7033 (t) REVERT: A 944 MET cc_start: 0.8449 (mmm) cc_final: 0.7974 (mmm) REVERT: A 1162 ASN cc_start: 0.7771 (m-40) cc_final: 0.7136 (p0) outliers start: 0 outliers final: 0 residues processed: 165 average time/residue: 0.2452 time to fit residues: 54.6063 Evaluate side-chains 120 residues out of total 976 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 120 time to evaluate : 1.052 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 118 random chunks: chunk 3 optimal weight: 7.9990 chunk 105 optimal weight: 4.9990 chunk 20 optimal weight: 3.9990 chunk 46 optimal weight: 0.8980 chunk 16 optimal weight: 5.9990 chunk 48 optimal weight: 0.9990 chunk 65 optimal weight: 1.9990 chunk 49 optimal weight: 0.5980 chunk 56 optimal weight: 8.9990 chunk 85 optimal weight: 5.9990 chunk 36 optimal weight: 10.0000 overall best weight: 1.6986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 60 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 141 HIS ** A 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 452 GLN ** A 769 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 852 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 921 GLN A1020 GLN ** A1108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4723 r_free = 0.4723 target = 0.175853 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.4571 r_free = 0.4571 target = 0.160293 restraints weight = 40249.339| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.4609 r_free = 0.4609 target = 0.163342 restraints weight = 29229.424| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.4630 r_free = 0.4630 target = 0.165245 restraints weight = 21547.909| |-----------------------------------------------------------------------------| r_work (final): 0.4615 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5217 moved from start: 0.8421 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 9339 Z= 0.154 Angle : 0.735 9.991 12626 Z= 0.387 Chirality : 0.044 0.180 1456 Planarity : 0.005 0.072 1605 Dihedral : 5.714 34.433 1267 Min Nonbonded Distance : 2.508 Molprobity Statistics. All-atom Clashscore : 16.69 Ramachandran Plot: Outliers : 0.42 % Allowed : 7.13 % Favored : 92.44 % Rotamer: Outliers : 0.00 % Allowed : 1.64 % Favored : 98.36 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.09 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.66 (0.23), residues: 1178 helix: -0.24 (0.18), residues: 739 sheet: -2.29 (0.64), residues: 56 loop : -2.52 (0.29), residues: 383 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 799 HIS 0.011 0.002 HIS A1253 PHE 0.041 0.002 PHE A 979 TYR 0.028 0.002 TYR A 243 ARG 0.009 0.001 ARG A1229 Details of bonding type rmsd hydrogen bonds : bond 0.04710 ( 530) hydrogen bonds : angle 5.00100 ( 1524) covalent geometry : bond 0.00314 ( 9339) covalent geometry : angle 0.73463 (12626) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2356 Ramachandran restraints generated. 1178 Oldfield, 0 Emsley, 1178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2356 Ramachandran restraints generated. 1178 Oldfield, 0 Emsley, 1178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 163 residues out of total 976 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 163 time to evaluate : 0.955 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 38 MET cc_start: 0.3312 (tpt) cc_final: 0.2831 (ptt) REVERT: A 127 ILE cc_start: 0.8897 (mm) cc_final: 0.8690 (mm) REVERT: A 197 PHE cc_start: 0.8950 (t80) cc_final: 0.8696 (t80) REVERT: A 775 LYS cc_start: 0.8665 (mptt) cc_final: 0.7872 (pttp) REVERT: A 904 VAL cc_start: 0.7259 (t) cc_final: 0.7019 (t) REVERT: A 908 ARG cc_start: 0.6593 (ptt180) cc_final: 0.6103 (ptt180) outliers start: 0 outliers final: 0 residues processed: 163 average time/residue: 0.2444 time to fit residues: 53.6021 Evaluate side-chains 121 residues out of total 976 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 121 time to evaluate : 0.946 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 118 random chunks: chunk 95 optimal weight: 0.8980 chunk 34 optimal weight: 5.9990 chunk 20 optimal weight: 3.9990 chunk 105 optimal weight: 0.8980 chunk 44 optimal weight: 8.9990 chunk 74 optimal weight: 5.9990 chunk 87 optimal weight: 0.9990 chunk 9 optimal weight: 9.9990 chunk 102 optimal weight: 1.9990 chunk 18 optimal weight: 4.9990 chunk 24 optimal weight: 0.9990 overall best weight: 1.1586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 60 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 769 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 852 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 918 GLN A 921 GLN ** A1108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4747 r_free = 0.4747 target = 0.178617 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 62)----------------| | r_work = 0.4612 r_free = 0.4612 target = 0.165313 restraints weight = 43443.643| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 38)----------------| | r_work = 0.4645 r_free = 0.4645 target = 0.168142 restraints weight = 30594.775| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.4666 r_free = 0.4666 target = 0.170048 restraints weight = 22440.443| |-----------------------------------------------------------------------------| r_work (final): 0.4639 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5203 moved from start: 0.8683 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 9339 Z= 0.144 Angle : 0.725 9.260 12626 Z= 0.379 Chirality : 0.044 0.183 1456 Planarity : 0.005 0.050 1605 Dihedral : 5.535 32.813 1267 Min Nonbonded Distance : 2.485 Molprobity Statistics. All-atom Clashscore : 15.66 Ramachandran Plot: Outliers : 0.42 % Allowed : 7.30 % Favored : 92.28 % Rotamer: Outliers : 0.00 % Allowed : 1.43 % Favored : 98.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.09 % 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: -1.58 (0.23), residues: 1178 helix: -0.22 (0.18), residues: 740 sheet: -2.27 (0.66), residues: 56 loop : -2.39 (0.30), residues: 382 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 799 HIS 0.008 0.002 HIS A1253 PHE 0.031 0.002 PHE A 78 TYR 0.020 0.002 TYR A1040 ARG 0.008 0.001 ARG A1229 Details of bonding type rmsd hydrogen bonds : bond 0.04532 ( 530) hydrogen bonds : angle 4.92635 ( 1524) covalent geometry : bond 0.00284 ( 9339) covalent geometry : angle 0.72468 (12626) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2356 Ramachandran restraints generated. 1178 Oldfield, 0 Emsley, 1178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2356 Ramachandran restraints generated. 1178 Oldfield, 0 Emsley, 1178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 169 residues out of total 976 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 169 time to evaluate : 1.012 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 38 MET cc_start: 0.3540 (tpt) cc_final: 0.3116 (ptt) REVERT: A 186 ILE cc_start: 0.8383 (pt) cc_final: 0.7878 (pt) REVERT: A 190 PHE cc_start: 0.8091 (m-80) cc_final: 0.7874 (m-80) REVERT: A 197 PHE cc_start: 0.8844 (t80) cc_final: 0.8505 (t80) REVERT: A 775 LYS cc_start: 0.8628 (mptt) cc_final: 0.7906 (pttp) REVERT: A 852 GLN cc_start: 0.4563 (pt0) cc_final: 0.3315 (mm-40) REVERT: A 904 VAL cc_start: 0.7204 (t) cc_final: 0.6934 (t) REVERT: A 908 ARG cc_start: 0.6216 (ptt180) cc_final: 0.5838 (ptt180) REVERT: A 928 MET cc_start: 0.7642 (mmp) cc_final: 0.7120 (ttp) REVERT: A 1014 ILE cc_start: 0.6181 (pt) cc_final: 0.5838 (pt) outliers start: 0 outliers final: 0 residues processed: 169 average time/residue: 0.2400 time to fit residues: 54.9798 Evaluate side-chains 123 residues out of total 976 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 123 time to evaluate : 0.982 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 118 random chunks: chunk 76 optimal weight: 5.9990 chunk 95 optimal weight: 0.9990 chunk 65 optimal weight: 4.9990 chunk 71 optimal weight: 4.9990 chunk 80 optimal weight: 0.9990 chunk 79 optimal weight: 0.9990 chunk 62 optimal weight: 5.9990 chunk 108 optimal weight: 7.9990 chunk 41 optimal weight: 4.9990 chunk 89 optimal weight: 9.9990 chunk 69 optimal weight: 5.9990 overall best weight: 2.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 60 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 424 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 452 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 566 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 769 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 805 ASN ** A 852 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1149 ASN ** A1178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4711 r_free = 0.4711 target = 0.174997 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 60)----------------| | r_work = 0.4581 r_free = 0.4581 target = 0.162634 restraints weight = 43092.831| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.4613 r_free = 0.4613 target = 0.165317 restraints weight = 29261.586| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 42)----------------| | r_work = 0.4634 r_free = 0.4634 target = 0.167204 restraints weight = 20992.752| |-----------------------------------------------------------------------------| r_work (final): 0.4610 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5325 moved from start: 0.9310 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 9339 Z= 0.179 Angle : 0.791 10.121 12626 Z= 0.417 Chirality : 0.047 0.190 1456 Planarity : 0.005 0.064 1605 Dihedral : 5.823 34.611 1267 Min Nonbonded Distance : 2.451 Molprobity Statistics. All-atom Clashscore : 21.28 Ramachandran Plot: Outliers : 0.51 % Allowed : 8.49 % Favored : 91.00 % Rotamer: Outliers : 0.00 % Allowed : 0.92 % Favored : 99.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.09 % 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: -1.70 (0.23), residues: 1178 helix: -0.34 (0.18), residues: 737 sheet: -2.60 (0.69), residues: 48 loop : -2.33 (0.30), residues: 393 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP A 799 HIS 0.010 0.002 HIS A1253 PHE 0.032 0.003 PHE A 196 TYR 0.021 0.002 TYR A1017 ARG 0.008 0.001 ARG A1229 Details of bonding type rmsd hydrogen bonds : bond 0.04811 ( 530) hydrogen bonds : angle 5.09134 ( 1524) covalent geometry : bond 0.00374 ( 9339) covalent geometry : angle 0.79056 (12626) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2356 Ramachandran restraints generated. 1178 Oldfield, 0 Emsley, 1178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2356 Ramachandran restraints generated. 1178 Oldfield, 0 Emsley, 1178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 174 residues out of total 976 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 174 time to evaluate : 0.989 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 64 LEU cc_start: 0.9377 (mm) cc_final: 0.9059 (mm) REVERT: A 127 ILE cc_start: 0.8878 (mm) cc_final: 0.8653 (mm) REVERT: A 186 ILE cc_start: 0.8508 (pt) cc_final: 0.8021 (pt) REVERT: A 190 PHE cc_start: 0.8257 (m-80) cc_final: 0.7946 (m-80) REVERT: A 197 PHE cc_start: 0.8835 (t80) cc_final: 0.8477 (t80) REVERT: A 237 ASP cc_start: 0.7091 (t0) cc_final: 0.6145 (p0) REVERT: A 775 LYS cc_start: 0.8531 (mptt) cc_final: 0.7863 (pttp) REVERT: A 928 MET cc_start: 0.7929 (mmp) cc_final: 0.7127 (ttt) REVERT: A 930 LYS cc_start: 0.8982 (mmtt) cc_final: 0.8019 (tppt) REVERT: A 1048 VAL cc_start: 0.6788 (t) cc_final: 0.6556 (p) REVERT: A 1049 LEU cc_start: 0.5159 (mp) cc_final: 0.4921 (mp) REVERT: A 1167 ASP cc_start: 0.7131 (p0) cc_final: 0.6486 (t0) outliers start: 0 outliers final: 0 residues processed: 174 average time/residue: 0.2315 time to fit residues: 55.0519 Evaluate side-chains 125 residues out of total 976 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 125 time to evaluate : 0.924 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 118 random chunks: chunk 2 optimal weight: 2.9990 chunk 108 optimal weight: 0.8980 chunk 100 optimal weight: 0.0060 chunk 99 optimal weight: 10.0000 chunk 79 optimal weight: 2.9990 chunk 68 optimal weight: 9.9990 chunk 88 optimal weight: 6.9990 chunk 91 optimal weight: 5.9990 chunk 12 optimal weight: 0.9990 chunk 33 optimal weight: 6.9990 chunk 25 optimal weight: 0.7980 overall best weight: 1.1400 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 266 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 533 GLN A 747 ASN ** A 769 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 835 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 852 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 918 GLN A 921 GLN ** A1108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4734 r_free = 0.4734 target = 0.177410 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 55)----------------| | r_work = 0.4594 r_free = 0.4594 target = 0.164526 restraints weight = 43064.431| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.4628 r_free = 0.4628 target = 0.167252 restraints weight = 29580.615| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 53)----------------| | r_work = 0.4650 r_free = 0.4650 target = 0.169257 restraints weight = 21398.550| |-----------------------------------------------------------------------------| r_work (final): 0.4630 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5249 moved from start: 0.9465 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 9339 Z= 0.150 Angle : 0.761 10.091 12626 Z= 0.399 Chirality : 0.045 0.205 1456 Planarity : 0.005 0.053 1605 Dihedral : 5.563 31.449 1267 Min Nonbonded Distance : 2.418 Molprobity Statistics. All-atom Clashscore : 17.45 Ramachandran Plot: Outliers : 0.42 % Allowed : 6.79 % Favored : 92.78 % Rotamer: Outliers : 0.00 % Allowed : 0.61 % Favored : 99.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.09 % 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: -1.60 (0.23), residues: 1178 helix: -0.28 (0.18), residues: 740 sheet: -2.45 (0.63), residues: 55 loop : -2.25 (0.31), residues: 383 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A 799 HIS 0.007 0.001 HIS A 60 PHE 0.030 0.002 PHE A 196 TYR 0.020 0.002 TYR A1040 ARG 0.006 0.001 ARG A1229 Details of bonding type rmsd hydrogen bonds : bond 0.04579 ( 530) hydrogen bonds : angle 5.07432 ( 1524) covalent geometry : bond 0.00301 ( 9339) covalent geometry : angle 0.76079 (12626) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2356 Ramachandran restraints generated. 1178 Oldfield, 0 Emsley, 1178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2356 Ramachandran restraints generated. 1178 Oldfield, 0 Emsley, 1178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 173 residues out of total 976 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 173 time to evaluate : 1.046 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 50 MET cc_start: 0.6479 (tmm) cc_final: 0.5768 (tmm) REVERT: A 69 LEU cc_start: 0.9069 (mt) cc_final: 0.8757 (mt) REVERT: A 73 ASP cc_start: 0.6688 (t70) cc_final: 0.6311 (m-30) REVERT: A 127 ILE cc_start: 0.8818 (mm) cc_final: 0.8593 (mm) REVERT: A 186 ILE cc_start: 0.8425 (pt) cc_final: 0.7918 (pt) REVERT: A 190 PHE cc_start: 0.7989 (m-80) cc_final: 0.7786 (m-80) REVERT: A 193 MET cc_start: 0.9240 (mmm) cc_final: 0.8711 (mmp) REVERT: A 197 PHE cc_start: 0.8808 (t80) cc_final: 0.8403 (t80) REVERT: A 237 ASP cc_start: 0.7221 (t0) cc_final: 0.6218 (p0) REVERT: A 852 GLN cc_start: 0.4519 (pt0) cc_final: 0.3294 (mm-40) REVERT: A 928 MET cc_start: 0.7814 (mmp) cc_final: 0.7202 (ttt) REVERT: A 930 LYS cc_start: 0.8954 (mmtt) cc_final: 0.8148 (tppt) REVERT: A 1049 LEU cc_start: 0.5282 (mp) cc_final: 0.5043 (mp) outliers start: 0 outliers final: 0 residues processed: 173 average time/residue: 0.2498 time to fit residues: 59.4618 Evaluate side-chains 123 residues out of total 976 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 123 time to evaluate : 1.044 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 118 random chunks: chunk 40 optimal weight: 3.9990 chunk 60 optimal weight: 0.9990 chunk 69 optimal weight: 3.9990 chunk 96 optimal weight: 1.9990 chunk 54 optimal weight: 0.9990 chunk 34 optimal weight: 7.9990 chunk 114 optimal weight: 10.0000 chunk 59 optimal weight: 0.0870 chunk 1 optimal weight: 6.9990 chunk 24 optimal weight: 10.0000 chunk 12 optimal weight: 5.9990 overall best weight: 1.6166 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 60 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 145 GLN A 153 ASN ** A 266 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 566 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 769 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 852 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 918 GLN ** A1108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4731 r_free = 0.4731 target = 0.176633 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.4587 r_free = 0.4587 target = 0.163594 restraints weight = 43030.985| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 43)----------------| | r_work = 0.4621 r_free = 0.4621 target = 0.166390 restraints weight = 29904.664| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 44)----------------| | r_work = 0.4644 r_free = 0.4644 target = 0.168341 restraints weight = 21578.415| |-----------------------------------------------------------------------------| r_work (final): 0.4626 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5318 moved from start: 0.9737 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.058 9339 Z= 0.153 Angle : 0.751 10.527 12626 Z= 0.396 Chirality : 0.045 0.204 1456 Planarity : 0.005 0.066 1605 Dihedral : 5.498 31.720 1267 Min Nonbonded Distance : 2.429 Molprobity Statistics. All-atom Clashscore : 17.55 Ramachandran Plot: Outliers : 0.42 % Allowed : 7.64 % Favored : 91.94 % Rotamer: Outliers : 0.00 % Allowed : 0.10 % Favored : 99.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.09 % 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: -1.65 (0.23), residues: 1178 helix: -0.27 (0.18), residues: 740 sheet: -1.94 (0.60), residues: 66 loop : -2.48 (0.31), residues: 372 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 799 HIS 0.010 0.002 HIS A 141 PHE 0.034 0.002 PHE A 196 TYR 0.022 0.002 TYR A1040 ARG 0.006 0.001 ARG A 144 Details of bonding type rmsd hydrogen bonds : bond 0.04533 ( 530) hydrogen bonds : angle 5.07771 ( 1524) covalent geometry : bond 0.00319 ( 9339) covalent geometry : angle 0.75078 (12626) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3250.86 seconds wall clock time: 57 minutes 8.61 seconds (3428.61 seconds total)