Starting phenix.real_space_refine on Tue Jul 29 22:10:02 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/6a91_6996/07_2025/6a91_6996.cif Found real_map, /net/cci-nas-00/data/ceres_data/6a91_6996/07_2025/6a91_6996.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/6a91_6996/07_2025/6a91_6996.map" default_real_map = "/net/cci-nas-00/data/ceres_data/6a91_6996/07_2025/6a91_6996.map" model { file = "/net/cci-nas-00/data/ceres_data/6a91_6996/07_2025/6a91_6996.cif" } default_model = "/net/cci-nas-00/data/ceres_data/6a91_6996/07_2025/6a91_6996.cif" } resolution = 3.2 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= 0.000 sd= 0.006 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians P 2 5.49 5 S 74 5.16 5 C 7384 2.51 5 N 1788 2.21 5 O 1934 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 25 residue(s): 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5711/modules/chem_data/mon_lib" Total number of atoms: 11182 Number of models: 1 Model: "" Number of chains: 6 Chain: "A" Number of atoms: 10537 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1323, 10537 Classifications: {'peptide': 1323} Incomplete info: {'truncation_to_alanine': 80} Link IDs: {'PCIS': 2, 'PTRANS': 45, 'TRANS': 1275} Chain breaks: 2 Unresolved chain link angles: 8 Unresolved non-hydrogen bonds: 296 Unresolved non-hydrogen angles: 375 Unresolved non-hydrogen dihedrals: 251 Unresolved non-hydrogen chiralities: 18 Planarities with less than four sites: {'GLN:plan1': 3, 'ASP:plan': 10, 'TYR:plan': 1, 'ASN:plan1': 4, 'TRP:plan': 1, 'HIS:plan': 1, 'PHE:plan': 7, 'GLU:plan': 6, 'ARG:plan': 6} Unresolved non-hydrogen planarities: 171 Chain: "B" Number of atoms: 449 Number of conformers: 1 Conformer: "" Number of residues, atoms: 57, 449 Classifications: {'peptide': 57} Link IDs: {'PTRANS': 2, 'TRANS': 54} Chain: "C" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "D" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "A" Number of atoms: 139 Number of conformers: 1 Conformer: "" Number of residues, atoms: 8, 139 Unusual residues: {'9SL': 1, 'NAG': 3, 'PC1': 2} Classifications: {'undetermined': 6, 'water': 2} Link IDs: {None: 7} Unresolved non-hydrogen bonds: 37 Unresolved non-hydrogen angles: 43 Unresolved non-hydrogen dihedrals: 41 Unresolved non-hydrogen chiralities: 3 Chain: "B" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Time building chain proxies: 6.81, per 1000 atoms: 0.61 Number of scatterers: 11182 At special positions: 0 Unit cell: (133.102, 133.102, 122.192, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 74 16.00 P 2 15.00 O 1934 8.00 N 1788 7.00 C 7384 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=9, symmetry=0 Simple disulfide: pdb=" SG CYS A 288 " - pdb=" SG CYS A 337 " distance=1.56 Simple disulfide: pdb=" SG CYS A 328 " - pdb=" SG CYS A 343 " distance=2.03 Simple disulfide: pdb=" SG CYS A 709 " - pdb=" SG CYS A 717 " distance=2.05 Simple disulfide: pdb=" SG CYS A1011 " - pdb=" SG CYS A1030 " distance=2.03 Simple disulfide: pdb=" SG CYS A1368 " - pdb=" SG CYS A1381 " distance=2.04 Simple disulfide: pdb=" SG CYS B 13 " - pdb=" SG CYS B 26 " distance=2.02 Simple disulfide: pdb=" SG CYS B 20 " - pdb=" SG CYS B 40 " distance=2.03 Simple disulfide: pdb=" SG CYS B 25 " - pdb=" SG CYS B 54 " distance=2.04 Simple disulfide: pdb=" SG CYS B 42 " - pdb=" SG CYS B 52 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Links applied BETA1-4 " NAG C 1 " - " NAG C 2 " " NAG D 1 " - " NAG D 2 " NAG-ASN " NAG A1605 " - " ASN A1015 " " NAG A1606 " - " ASN A 312 " " NAG A1607 " - " ASN A 308 " " NAG C 1 " - " ASN A 330 " " NAG D 1 " - " ASN A1034 " Time building additional restraints: 2.56 Conformation dependent library (CDL) restraints added in 1.4 seconds 2744 Ramachandran restraints generated. 1372 Oldfield, 0 Emsley, 1372 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2618 Finding SS restraints... Secondary structure from input PDB file: 74 helices and 4 sheets defined 66.9% alpha, 2.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.23 Creating SS restraints... Processing helix chain 'A' and resid 47 through 56 Processing helix chain 'A' and resid 94 through 103 removed outlier: 3.845A pdb=" N PHE A 102 " --> pdb=" O ASN A 98 " (cutoff:3.500A) Processing helix chain 'A' and resid 129 through 138 Processing helix chain 'A' and resid 139 through 154 removed outlier: 3.997A pdb=" N SER A 143 " --> pdb=" O GLN A 139 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N MET A 147 " --> pdb=" O SER A 143 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ILE A 148 " --> pdb=" O TYR A 144 " (cutoff:3.500A) Processing helix chain 'A' and resid 154 through 159 removed outlier: 3.629A pdb=" N ILE A 158 " --> pdb=" O CYS A 154 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N MET A 159 " --> pdb=" O ILE A 155 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 154 through 159' Processing helix chain 'A' and resid 168 through 177 removed outlier: 3.703A pdb=" N PHE A 172 " --> pdb=" O LEU A 168 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LEU A 173 " --> pdb=" O GLU A 169 " (cutoff:3.500A) Processing helix chain 'A' and resid 178 through 186 removed outlier: 3.779A pdb=" N VAL A 184 " --> pdb=" O VAL A 180 " (cutoff:3.500A) Processing helix chain 'A' and resid 201 through 215 removed outlier: 3.867A pdb=" N LEU A 207 " --> pdb=" O TRP A 203 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N VAL A 208 " --> pdb=" O LEU A 204 " (cutoff:3.500A) Processing helix chain 'A' and resid 223 through 241 removed outlier: 3.548A pdb=" N LEU A 226 " --> pdb=" O LEU A 223 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ARG A 227 " --> pdb=" O TYR A 224 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ALA A 228 " --> pdb=" O ALA A 225 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N ARG A 230 " --> pdb=" O ARG A 227 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N VAL A 231 " --> pdb=" O ALA A 228 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ARG A 233 " --> pdb=" O ARG A 230 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N THR A 237 " --> pdb=" O SER A 234 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ILE A 240 " --> pdb=" O THR A 237 " (cutoff:3.500A) Processing helix chain 'A' and resid 244 through 258 removed outlier: 4.211A pdb=" N ALA A 250 " --> pdb=" O THR A 246 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ILE A 255 " --> pdb=" O LEU A 251 " (cutoff:3.500A) Processing helix chain 'A' and resid 258 through 281 removed outlier: 3.710A pdb=" N LEU A 263 " --> pdb=" O LYS A 259 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N LEU A 264 " --> pdb=" O ASP A 260 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N PHE A 267 " --> pdb=" O LEU A 263 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N LEU A 275 " --> pdb=" O VAL A 271 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ILE A 279 " --> pdb=" O LEU A 275 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N MET A 281 " --> pdb=" O LEU A 277 " (cutoff:3.500A) Processing helix chain 'A' and resid 282 through 286 Processing helix chain 'A' and resid 305 through 310 Processing helix chain 'A' and resid 312 through 316 removed outlier: 3.853A pdb=" N TRP A 316 " --> pdb=" O SER A 313 " (cutoff:3.500A) Processing helix chain 'A' and resid 351 through 355 Processing helix chain 'A' and resid 360 through 374 removed outlier: 3.522A pdb=" N LEU A 366 " --> pdb=" O GLY A 362 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N PHE A 369 " --> pdb=" O PHE A 365 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N LEU A 371 " --> pdb=" O SER A 367 " (cutoff:3.500A) Processing helix chain 'A' and resid 377 through 386 removed outlier: 3.586A pdb=" N LEU A 383 " --> pdb=" O ASP A 379 " (cutoff:3.500A) Processing helix chain 'A' and resid 389 through 391 No H-bonds generated for 'chain 'A' and resid 389 through 391' Processing helix chain 'A' and resid 392 through 405 removed outlier: 3.774A pdb=" N PHE A 396 " --> pdb=" O HIS A 392 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N ILE A 398 " --> pdb=" O LEU A 394 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N PHE A 405 " --> pdb=" O PHE A 401 " (cutoff:3.500A) Processing helix chain 'A' and resid 408 through 425 removed outlier: 3.744A pdb=" N LEU A 412 " --> pdb=" O LEU A 408 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N MET A 422 " --> pdb=" O SER A 418 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LYS A 424 " --> pdb=" O THR A 420 " (cutoff:3.500A) Processing helix chain 'A' and resid 426 through 428 No H-bonds generated for 'chain 'A' and resid 426 through 428' Processing helix chain 'A' and resid 429 through 434 Processing helix chain 'A' and resid 504 through 516 removed outlier: 3.521A pdb=" N GLN A 509 " --> pdb=" O TRP A 505 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLY A 510 " --> pdb=" O GLN A 506 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ALA A 511 " --> pdb=" O LYS A 507 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ALA A 514 " --> pdb=" O GLY A 510 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N VAL A 515 " --> pdb=" O ALA A 511 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N VAL A 516 " --> pdb=" O ILE A 512 " (cutoff:3.500A) Processing helix chain 'A' and resid 518 through 537 removed outlier: 3.549A pdb=" N GLU A 522 " --> pdb=" O SER A 518 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N VAL A 530 " --> pdb=" O ALA A 526 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N THR A 534 " --> pdb=" O VAL A 530 " (cutoff:3.500A) Processing helix chain 'A' and resid 544 through 573 removed outlier: 3.875A pdb=" N LEU A 551 " --> pdb=" O PHE A 547 " (cutoff:3.500A) Processing helix chain 'A' and resid 581 through 598 removed outlier: 3.776A pdb=" N VAL A 585 " --> pdb=" O ASP A 581 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ILE A 589 " --> pdb=" O VAL A 585 " (cutoff:3.500A) Processing helix chain 'A' and resid 614 through 623 removed outlier: 3.510A pdb=" N PHE A 618 " --> pdb=" O LEU A 615 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N LYS A 622 " --> pdb=" O ARG A 619 " (cutoff:3.500A) Processing helix chain 'A' and resid 624 through 637 removed outlier: 3.858A pdb=" N VAL A 633 " --> pdb=" O ASN A 629 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N MET A 634 " --> pdb=" O PHE A 630 " (cutoff:3.500A) Processing helix chain 'A' and resid 637 through 664 removed outlier: 3.776A pdb=" N PHE A 641 " --> pdb=" O SER A 637 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N ASN A 643 " --> pdb=" O GLY A 639 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N VAL A 644 " --> pdb=" O ALA A 640 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N PHE A 653 " --> pdb=" O PHE A 649 " (cutoff:3.500A) Processing helix chain 'A' and resid 665 through 670 removed outlier: 3.588A pdb=" N ASN A 670 " --> pdb=" O ASN A 666 " (cutoff:3.500A) Processing helix chain 'A' and resid 671 through 678 Proline residue: A 675 - end of helix removed outlier: 3.958A pdb=" N ASP A 678 " --> pdb=" O PRO A 675 " (cutoff:3.500A) Processing helix chain 'A' and resid 686 through 699 removed outlier: 3.504A pdb=" N MET A 692 " --> pdb=" O LEU A 688 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N ALA A 697 " --> pdb=" O ILE A 693 " (cutoff:3.500A) Processing helix chain 'A' and resid 702 through 713 removed outlier: 3.854A pdb=" N ASP A 708 " --> pdb=" O GLU A 704 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N VAL A 712 " --> pdb=" O ASP A 708 " (cutoff:3.500A) Processing helix chain 'A' and resid 716 through 729 removed outlier: 4.003A pdb=" N PHE A 720 " --> pdb=" O SER A 716 " (cutoff:3.500A) Processing helix chain 'A' and resid 731 through 744 removed outlier: 3.784A pdb=" N LEU A 740 " --> pdb=" O LEU A 736 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N ASN A 742 " --> pdb=" O ALA A 738 " (cutoff:3.500A) Processing helix chain 'A' and resid 838 through 855 removed outlier: 4.505A pdb=" N ASN A 844 " --> pdb=" O ARG A 840 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N LEU A 851 " --> pdb=" O ARG A 847 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N ALA A 853 " --> pdb=" O CYS A 849 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N LYS A 854 " --> pdb=" O PHE A 850 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ASN A 855 " --> pdb=" O LEU A 851 " (cutoff:3.500A) Processing helix chain 'A' and resid 857 through 872 removed outlier: 3.701A pdb=" N THR A 863 " --> pdb=" O GLN A 859 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N SER A 870 " --> pdb=" O LEU A 866 " (cutoff:3.500A) Processing helix chain 'A' and resid 873 through 876 removed outlier: 4.011A pdb=" N GLU A 876 " --> pdb=" O LEU A 873 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 873 through 876' Processing helix chain 'A' and resid 879 through 882 removed outlier: 3.666A pdb=" N GLN A 882 " --> pdb=" O TYR A 879 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 879 through 882' Processing helix chain 'A' and resid 883 through 910 removed outlier: 3.775A pdb=" N ASN A 888 " --> pdb=" O PRO A 884 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N ASP A 894 " --> pdb=" O THR A 890 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N TYR A 895 " --> pdb=" O LEU A 891 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N VAL A 896 " --> pdb=" O TYR A 892 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N THR A 898 " --> pdb=" O ASP A 894 " (cutoff:3.500A) Processing helix chain 'A' and resid 912 through 918 removed outlier: 4.231A pdb=" N LYS A 916 " --> pdb=" O VAL A 912 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N PHE A 918 " --> pdb=" O PHE A 914 " (cutoff:3.500A) Processing helix chain 'A' and resid 920 through 942 removed outlier: 3.567A pdb=" N TRP A 924 " --> pdb=" O SER A 920 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N LEU A 925 " --> pdb=" O LYS A 921 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N VAL A 929 " --> pdb=" O LEU A 925 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N ASN A 936 " --> pdb=" O ALA A 932 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N PHE A 937 " --> pdb=" O TYR A 933 " (cutoff:3.500A) Processing helix chain 'A' and resid 950 through 958 removed outlier: 3.581A pdb=" N LEU A 953 " --> pdb=" O LEU A 950 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ARG A 954 " --> pdb=" O ARG A 951 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N VAL A 955 " --> pdb=" O LEU A 952 " (cutoff:3.500A) Processing helix chain 'A' and resid 967 through 978 removed outlier: 4.114A pdb=" N VAL A 971 " --> pdb=" O GLY A 967 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N THR A 974 " --> pdb=" O VAL A 970 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N LEU A 975 " --> pdb=" O VAL A 971 " (cutoff:3.500A) Processing helix chain 'A' and resid 978 through 1005 removed outlier: 3.751A pdb=" N PHE A 983 " --> pdb=" O VAL A 979 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ASN A 984 " --> pdb=" O PRO A 980 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N VAL A 985 " --> pdb=" O HIS A 981 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N PHE A 996 " --> pdb=" O PHE A 992 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N GLN A1002 " --> pdb=" O ILE A 998 " (cutoff:3.500A) Processing helix chain 'A' and resid 1026 through 1032 Processing helix chain 'A' and resid 1046 through 1057 removed outlier: 3.579A pdb=" N LEU A1052 " --> pdb=" O GLY A1048 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N VAL A1057 " --> pdb=" O SER A1053 " (cutoff:3.500A) Processing helix chain 'A' and resid 1062 through 1073 removed outlier: 4.026A pdb=" N ILE A1066 " --> pdb=" O GLY A1062 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N ASP A1072 " --> pdb=" O ASN A1068 " (cutoff:3.500A) Processing helix chain 'A' and resid 1085 through 1087 No H-bonds generated for 'chain 'A' and resid 1085 through 1087' Processing helix chain 'A' and resid 1088 through 1100 removed outlier: 3.894A pdb=" N PHE A1092 " --> pdb=" O MET A1088 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N PHE A1098 " --> pdb=" O PHE A1094 " (cutoff:3.500A) Processing helix chain 'A' and resid 1105 through 1123 removed outlier: 3.502A pdb=" N LEU A1111 " --> pdb=" O PHE A1107 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N GLN A1117 " --> pdb=" O ASP A1113 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N ARG A1120 " --> pdb=" O ARG A1116 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N LYS A1121 " --> pdb=" O GLN A1117 " (cutoff:3.500A) Processing helix chain 'A' and resid 1132 through 1141 removed outlier: 3.598A pdb=" N ALA A1139 " --> pdb=" O ILE A1135 " (cutoff:3.500A) Processing helix chain 'A' and resid 1159 through 1165 Processing helix chain 'A' and resid 1169 through 1176 Processing helix chain 'A' and resid 1177 through 1185 Processing helix chain 'A' and resid 1186 through 1190 removed outlier: 3.877A pdb=" N ASP A1190 " --> pdb=" O MET A1187 " (cutoff:3.500A) Processing helix chain 'A' and resid 1197 through 1223 removed outlier: 3.750A pdb=" N VAL A1201 " --> pdb=" O GLU A1197 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N ASP A1203 " --> pdb=" O SER A1199 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ASN A1206 " --> pdb=" O LEU A1202 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N PHE A1209 " --> pdb=" O LEU A1205 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N ILE A1210 " --> pdb=" O ASN A1206 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ILE A1211 " --> pdb=" O LEU A1207 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N PHE A1214 " --> pdb=" O ILE A1210 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N VAL A1221 " --> pdb=" O CYS A1217 " (cutoff:3.500A) Processing helix chain 'A' and resid 1227 through 1230 Processing helix chain 'A' and resid 1231 through 1249 removed outlier: 3.586A pdb=" N ILE A1236 " --> pdb=" O PRO A1232 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N ASP A1237 " --> pdb=" O TRP A1233 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N VAL A1241 " --> pdb=" O ASP A1237 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU A1248 " --> pdb=" O ALA A1244 " (cutoff:3.500A) Processing helix chain 'A' and resid 1260 through 1270 removed outlier: 3.820A pdb=" N LEU A1264 " --> pdb=" O SER A1260 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LEU A1267 " --> pdb=" O LEU A1263 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ILE A1269 " --> pdb=" O ARG A1265 " (cutoff:3.500A) Processing helix chain 'A' and resid 1271 through 1278 removed outlier: 3.545A pdb=" N ARG A1274 " --> pdb=" O ARG A1271 " (cutoff:3.500A) Processing helix chain 'A' and resid 1282 through 1294 removed outlier: 4.284A pdb=" N LEU A1288 " --> pdb=" O GLY A1284 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N ALA A1291 " --> pdb=" O LEU A1287 " (cutoff:3.500A) Processing helix chain 'A' and resid 1295 through 1321 removed outlier: 3.612A pdb=" N ASN A1301 " --> pdb=" O ARG A1297 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N VAL A1302 " --> pdb=" O THR A1298 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N SER A1303 " --> pdb=" O LEU A1299 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N VAL A1308 " --> pdb=" O PHE A1304 " (cutoff:3.500A) Processing helix chain 'A' and resid 1338 through 1349 removed outlier: 3.556A pdb=" N LEU A1345 " --> pdb=" O GLN A1341 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLN A1348 " --> pdb=" O ILE A1344 " (cutoff:3.500A) Processing helix chain 'A' and resid 1350 through 1352 No H-bonds generated for 'chain 'A' and resid 1350 through 1352' Processing helix chain 'A' and resid 1354 through 1363 removed outlier: 3.727A pdb=" N VAL A1358 " --> pdb=" O GLY A1354 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N ALA A1361 " --> pdb=" O GLY A1357 " (cutoff:3.500A) Processing helix chain 'A' and resid 1383 through 1396 removed outlier: 3.632A pdb=" N SER A1393 " --> pdb=" O ALA A1389 " (cutoff:3.500A) Processing helix chain 'A' and resid 1397 through 1402 removed outlier: 3.505A pdb=" N VAL A1401 " --> pdb=" O ILE A1397 " (cutoff:3.500A) Processing helix chain 'A' and resid 1402 through 1422 removed outlier: 3.806A pdb=" N TYR A1406 " --> pdb=" O VAL A1402 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N ALA A1407 " --> pdb=" O ILE A1403 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N ALA A1408 " --> pdb=" O ASN A1404 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N ASP A1412 " --> pdb=" O ALA A1408 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N LEU A1415 " --> pdb=" O LEU A1411 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLU A1419 " --> pdb=" O LEU A1415 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N LYS A1422 " --> pdb=" O TYR A1418 " (cutoff:3.500A) Processing helix chain 'A' and resid 1426 through 1438 removed outlier: 3.771A pdb=" N TYR A1430 " --> pdb=" O THR A1426 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ASP A1431 " --> pdb=" O ASP A1427 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N GLU A1435 " --> pdb=" O ASP A1431 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N GLN A1438 " --> pdb=" O PHE A1434 " (cutoff:3.500A) Processing helix chain 'A' and resid 1452 through 1460 removed outlier: 4.045A pdb=" N GLU A1458 " --> pdb=" O SER A1454 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N LEU A1460 " --> pdb=" O LEU A1456 " (cutoff:3.500A) Processing helix chain 'A' and resid 1470 through 1476 removed outlier: 3.599A pdb=" N LEU A1475 " --> pdb=" O LYS A1471 " (cutoff:3.500A) removed outlier: 4.115A pdb=" N SER A1476 " --> pdb=" O TYR A1472 " (cutoff:3.500A) Processing helix chain 'A' and resid 1489 through 1505 removed outlier: 4.091A pdb=" N ALA A1495 " --> pdb=" O ASP A1491 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N VAL A1500 " --> pdb=" O LEU A1496 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N SER A1502 " --> pdb=" O LYS A1498 " (cutoff:3.500A) Processing helix chain 'A' and resid 1509 through 1521 removed outlier: 3.799A pdb=" N GLN A1514 " --> pdb=" O ALA A1510 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N ALA A1515 " --> pdb=" O GLY A1511 " (cutoff:3.500A) Proline residue: A1516 - end of helix Processing sheet with id=AA1, first strand: chain 'A' and resid 287 through 288 removed outlier: 3.533A pdb=" N LEU A 344 " --> pdb=" O LYS A 287 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 1009 through 1012 removed outlier: 3.672A pdb=" N THR A1036 " --> pdb=" O VAL A1012 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 1447 through 1449 removed outlier: 3.568A pdb=" N ILE A1487 " --> pdb=" O ILE A1448 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 6 through 8 removed outlier: 3.560A pdb=" N LYS B 28 " --> pdb=" O GLU B 8 " (cutoff:3.500A) 492 hydrogen bonds defined for protein. 1386 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: 3.37 Time building geometry restraints manager: 3.08 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.17 - 1.30: 1703 1.30 - 1.43: 3332 1.43 - 1.56: 6310 1.56 - 1.69: 5 1.69 - 1.82: 119 Bond restraints: 11469 Sorted by residual: bond pdb=" C12 9SL A1610 " pdb=" N11 9SL A1610 " ideal model delta sigma weight residual 1.284 1.506 -0.222 2.00e-02 2.50e+03 1.23e+02 bond pdb=" C12 9SL A1610 " pdb=" N13 9SL A1610 " ideal model delta sigma weight residual 1.370 1.490 -0.120 2.00e-02 2.50e+03 3.60e+01 bond pdb=" C CYS A 337 " pdb=" N PRO A 338 " ideal model delta sigma weight residual 1.329 1.390 -0.061 1.18e-02 7.18e+03 2.68e+01 bond pdb=" C02 9SL A1610 " pdb=" N21 9SL A1610 " ideal model delta sigma weight residual 1.345 1.445 -0.100 2.00e-02 2.50e+03 2.49e+01 bond pdb=" C21 PC1 A1609 " pdb=" O21 PC1 A1609 " ideal model delta sigma weight residual 1.331 1.423 -0.092 2.00e-02 2.50e+03 2.14e+01 ... (remaining 11464 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.84: 15082 2.84 - 5.68: 429 5.68 - 8.53: 58 8.53 - 11.37: 11 11.37 - 14.21: 4 Bond angle restraints: 15584 Sorted by residual: angle pdb=" N VAL A1492 " pdb=" CA VAL A1492 " pdb=" C VAL A1492 " ideal model delta sigma weight residual 112.96 107.11 5.85 1.00e+00 1.00e+00 3.42e+01 angle pdb=" C CYS A 337 " pdb=" N PRO A 338 " pdb=" CA PRO A 338 " ideal model delta sigma weight residual 120.38 114.78 5.60 1.03e+00 9.43e-01 2.95e+01 angle pdb=" N LEU A1425 " pdb=" CA LEU A1425 " pdb=" C LEU A1425 " ideal model delta sigma weight residual 110.91 116.47 -5.56 1.17e+00 7.31e-01 2.26e+01 angle pdb=" O12 PC1 A1609 " pdb=" P PC1 A1609 " pdb=" O14 PC1 A1609 " ideal model delta sigma weight residual 123.67 109.46 14.21 3.00e+00 1.11e-01 2.24e+01 angle pdb=" O12 PC1 A1608 " pdb=" P PC1 A1608 " pdb=" O14 PC1 A1608 " ideal model delta sigma weight residual 123.67 109.46 14.21 3.00e+00 1.11e-01 2.24e+01 ... (remaining 15579 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.84: 6312 16.84 - 33.68: 346 33.68 - 50.53: 117 50.53 - 67.37: 25 67.37 - 84.21: 14 Dihedral angle restraints: 6814 sinusoidal: 2756 harmonic: 4058 Sorted by residual: dihedral pdb=" CB CYS A 288 " pdb=" SG CYS A 288 " pdb=" SG CYS A 337 " pdb=" CB CYS A 337 " ideal model delta sinusoidal sigma weight residual 93.00 164.37 -71.37 1 1.00e+01 1.00e-02 6.53e+01 dihedral pdb=" CB CYS A 328 " pdb=" SG CYS A 328 " pdb=" SG CYS A 343 " pdb=" CB CYS A 343 " ideal model delta sinusoidal sigma weight residual -86.00 -156.97 70.97 1 1.00e+01 1.00e-02 6.47e+01 dihedral pdb=" CA PHE A 126 " pdb=" C PHE A 126 " pdb=" N THR A 127 " pdb=" CA THR A 127 " ideal model delta harmonic sigma weight residual 180.00 150.34 29.66 0 5.00e+00 4.00e-02 3.52e+01 ... (remaining 6811 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.159: 1750 0.159 - 0.318: 27 0.318 - 0.477: 1 0.477 - 0.636: 1 0.636 - 0.795: 1 Chirality restraints: 1780 Sorted by residual: chirality pdb=" C1 NAG C 1 " pdb=" ND2 ASN A 330 " pdb=" C2 NAG C 1 " pdb=" O5 NAG C 1 " both_signs ideal model delta sigma weight residual False -2.40 -1.60 -0.80 2.00e-01 2.50e+01 1.58e+01 chirality pdb=" C1 NAG A1605 " pdb=" ND2 ASN A1015 " pdb=" C2 NAG A1605 " pdb=" O5 NAG A1605 " both_signs ideal model delta sigma weight residual False -2.40 -1.91 -0.49 2.00e-01 2.50e+01 5.96e+00 chirality pdb=" C1 NAG D 1 " pdb=" ND2 ASN A1034 " pdb=" C2 NAG D 1 " pdb=" O5 NAG D 1 " both_signs ideal model delta sigma weight residual False -2.40 -1.96 -0.44 2.00e-01 2.50e+01 4.83e+00 ... (remaining 1777 not shown) Planarity restraints: 1920 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB ASN A 308 " 0.079 2.00e-02 2.50e+03 3.18e-01 1.26e+03 pdb=" CG ASN A 308 " -0.097 2.00e-02 2.50e+03 pdb=" OD1 ASN A 308 " 0.201 2.00e-02 2.50e+03 pdb=" ND2 ASN A 308 " -0.556 2.00e-02 2.50e+03 pdb=" C1 NAG A1607 " 0.374 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN A 330 " -0.174 2.00e-02 2.50e+03 1.93e-01 4.64e+02 pdb=" CG ASN A 330 " 0.078 2.00e-02 2.50e+03 pdb=" OD1 ASN A 330 " 0.028 2.00e-02 2.50e+03 pdb=" ND2 ASN A 330 " 0.304 2.00e-02 2.50e+03 pdb=" C1 NAG C 1 " -0.237 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C2 NAG A1605 " 0.207 2.00e-02 2.50e+03 1.76e-01 3.88e+02 pdb=" C7 NAG A1605 " -0.044 2.00e-02 2.50e+03 pdb=" C8 NAG A1605 " -0.039 2.00e-02 2.50e+03 pdb=" N2 NAG A1605 " -0.287 2.00e-02 2.50e+03 pdb=" O7 NAG A1605 " 0.162 2.00e-02 2.50e+03 ... (remaining 1917 not shown) Histogram of nonbonded interaction distances: 2.24 - 2.77: 2510 2.77 - 3.30: 9827 3.30 - 3.84: 17259 3.84 - 4.37: 20375 4.37 - 4.90: 35176 Nonbonded interactions: 85147 Sorted by model distance: nonbonded pdb=" O TYR A 341 " pdb=" OG1 THR A 342 " model vdw 2.238 3.040 nonbonded pdb=" NH2 ARG A 370 " pdb=" O TYR A 376 " model vdw 2.332 3.120 nonbonded pdb=" OE2 GLU A 701 " pdb=" C04 9SL A1610 " model vdw 2.332 3.440 nonbonded pdb=" O LEU A1460 " pdb=" NE2 GLN A1465 " model vdw 2.346 3.120 nonbonded pdb=" OD1 ASP A1441 " pdb=" OG1 THR A1445 " model vdw 2.349 3.040 ... (remaining 85142 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 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=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.960 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: 0.100 Process input model: 27.020 Find NCS groups from input model: 0.130 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: 0.000 Load rotamer database and sin/cos tables:2.850 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 32.620 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7961 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 : 0.010 0.476 11485 Z= 0.466 Angle : 1.304 43.996 15623 Z= 0.640 Chirality : 0.065 0.795 1780 Planarity : 0.008 0.176 1915 Dihedral : 12.999 84.210 4169 Min Nonbonded Distance : 2.238 Molprobity Statistics. All-atom Clashscore : 6.00 Ramachandran Plot: Outliers : 0.58 % Allowed : 7.80 % Favored : 91.62 % Rotamer: Outliers : 1.22 % Allowed : 5.32 % Favored : 93.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.08 % 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: -6.38 (0.14), residues: 1372 helix: -4.45 (0.08), residues: 821 sheet: -3.47 (1.12), residues: 20 loop : -3.61 (0.22), residues: 531 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.059 0.005 TRP A 993 HIS 0.017 0.003 HIS A 392 PHE 0.045 0.003 PHE B 47 TYR 0.044 0.004 TYR A1313 ARG 0.018 0.001 ARG A 696 Details of bonding type rmsd link_NAG-ASN : bond 0.05876 ( 5) link_NAG-ASN : angle 14.11773 ( 15) link_BETA1-4 : bond 0.00518 ( 2) link_BETA1-4 : angle 6.46518 ( 6) hydrogen bonds : bond 0.32553 ( 492) hydrogen bonds : angle 10.25253 ( 1386) SS BOND : bond 0.15867 ( 9) SS BOND : angle 12.82852 ( 18) covalent geometry : bond 0.00903 (11469) covalent geometry : angle 1.14362 (15584) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2744 Ramachandran restraints generated. 1372 Oldfield, 0 Emsley, 1372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2744 Ramachandran restraints generated. 1372 Oldfield, 0 Emsley, 1372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 270 residues out of total 1226 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 256 time to evaluate : 1.159 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 169 GLU cc_start: 0.6827 (mm-30) cc_final: 0.6542 (tm-30) REVERT: A 424 LYS cc_start: 0.8207 (mtpt) cc_final: 0.7825 (mtpt) REVERT: A 571 ILE cc_start: 0.8328 (OUTLIER) cc_final: 0.8073 (mm) REVERT: A 587 ASP cc_start: 0.8056 (t70) cc_final: 0.7766 (t0) REVERT: A 665 MET cc_start: 0.7745 (mmm) cc_final: 0.7452 (mmm) REVERT: A 856 LYS cc_start: 0.8035 (mtmm) cc_final: 0.7700 (ptmt) REVERT: A 910 PHE cc_start: 0.7854 (m-10) cc_final: 0.7410 (m-80) REVERT: A 977 GLU cc_start: 0.8136 (tp30) cc_final: 0.7839 (tp30) REVERT: A 1125 LEU cc_start: 0.8336 (mp) cc_final: 0.8095 (mp) REVERT: A 1147 LYS cc_start: 0.8380 (mttm) cc_final: 0.8057 (mtmm) REVERT: A 1173 GLU cc_start: 0.7992 (mm-30) cc_final: 0.7741 (mt-10) REVERT: A 1198 PHE cc_start: 0.8504 (t80) cc_final: 0.8221 (t80) REVERT: A 1235 ILE cc_start: 0.8754 (tt) cc_final: 0.8552 (mt) REVERT: A 1310 MET cc_start: 0.8885 (mtp) cc_final: 0.8685 (mtm) REVERT: B 53 VAL cc_start: 0.9079 (t) cc_final: 0.8802 (m) outliers start: 14 outliers final: 2 residues processed: 266 average time/residue: 0.2899 time to fit residues: 106.3165 Evaluate side-chains 165 residues out of total 1226 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 162 time to evaluate : 1.207 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 247 ILE Chi-restraints excluded: chain A residue 337 CYS Chi-restraints excluded: chain A residue 571 ILE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 137 random chunks: chunk 115 optimal weight: 0.7980 chunk 103 optimal weight: 2.9990 chunk 57 optimal weight: 0.7980 chunk 35 optimal weight: 0.8980 chunk 70 optimal weight: 0.6980 chunk 55 optimal weight: 0.7980 chunk 107 optimal weight: 0.6980 chunk 41 optimal weight: 0.5980 chunk 65 optimal weight: 0.2980 chunk 79 optimal weight: 0.6980 chunk 124 optimal weight: 4.9990 overall best weight: 0.5980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 192 HIS A 202 ASN A 291 HIS A 532 ASN A1056 GLN A1118 GLN A1169 ASN ** A1183 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1470 ASN A1478 ASN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3690 r_free = 0.3690 target = 0.141244 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 53)----------------| | r_work = 0.3211 r_free = 0.3211 target = 0.105282 restraints weight = 15997.165| |-----------------------------------------------------------------------------| r_work (start): 0.3191 rms_B_bonded: 2.04 r_work: 0.3079 rms_B_bonded: 2.56 restraints_weight: 0.5000 r_work: 0.2963 rms_B_bonded: 4.18 restraints_weight: 0.2500 r_work (final): 0.2963 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8400 moved from start: 0.2548 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 11485 Z= 0.139 Angle : 0.692 9.621 15623 Z= 0.349 Chirality : 0.046 0.485 1780 Planarity : 0.005 0.049 1915 Dihedral : 10.455 89.078 1755 Min Nonbonded Distance : 2.406 Molprobity Statistics. All-atom Clashscore : 5.59 Ramachandran Plot: Outliers : 0.15 % Allowed : 7.14 % Favored : 92.71 % Rotamer: Outliers : 3.32 % Allowed : 9.51 % Favored : 87.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.08 % 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: -4.26 (0.18), residues: 1372 helix: -2.52 (0.14), residues: 826 sheet: -3.07 (0.76), residues: 37 loop : -3.10 (0.24), residues: 509 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP A 624 HIS 0.005 0.001 HIS A1227 PHE 0.017 0.001 PHE A1095 TYR 0.024 0.002 TYR A1313 ARG 0.007 0.001 ARG A1268 Details of bonding type rmsd link_NAG-ASN : bond 0.00910 ( 5) link_NAG-ASN : angle 5.60233 ( 15) link_BETA1-4 : bond 0.00433 ( 2) link_BETA1-4 : angle 4.24552 ( 6) hydrogen bonds : bond 0.05475 ( 492) hydrogen bonds : angle 4.97757 ( 1386) SS BOND : bond 0.00590 ( 9) SS BOND : angle 1.09817 ( 18) covalent geometry : bond 0.00295 (11469) covalent geometry : angle 0.66467 (15584) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2744 Ramachandran restraints generated. 1372 Oldfield, 0 Emsley, 1372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2744 Ramachandran restraints generated. 1372 Oldfield, 0 Emsley, 1372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 227 residues out of total 1226 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 38 poor density : 189 time to evaluate : 1.294 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 138 VAL cc_start: 0.8873 (m) cc_final: 0.8671 (m) REVERT: A 169 GLU cc_start: 0.7029 (mm-30) cc_final: 0.6604 (tm-30) REVERT: A 197 LEU cc_start: 0.8587 (mm) cc_final: 0.8037 (mt) REVERT: A 324 GLU cc_start: 0.8892 (pm20) cc_final: 0.8244 (tt0) REVERT: A 424 LYS cc_start: 0.8236 (mtpt) cc_final: 0.7919 (mtpt) REVERT: A 629 ASN cc_start: 0.8801 (m-40) cc_final: 0.8562 (m-40) REVERT: A 631 MET cc_start: 0.8165 (mmm) cc_final: 0.7605 (mtt) REVERT: A 651 LEU cc_start: 0.9340 (OUTLIER) cc_final: 0.9122 (mt) REVERT: A 856 LYS cc_start: 0.8100 (mtmm) cc_final: 0.7800 (ptmt) REVERT: A 857 TYR cc_start: 0.8361 (m-10) cc_final: 0.8119 (m-10) REVERT: A 926 ASP cc_start: 0.8469 (t0) cc_final: 0.8154 (t70) REVERT: A 977 GLU cc_start: 0.8963 (tp30) cc_final: 0.8701 (tp30) REVERT: A 1147 LYS cc_start: 0.8537 (mttm) cc_final: 0.8246 (mtmm) REVERT: A 1173 GLU cc_start: 0.8280 (mm-30) cc_final: 0.8074 (mt-10) REVERT: A 1235 ILE cc_start: 0.9058 (tt) cc_final: 0.8849 (mt) REVERT: A 1289 LEU cc_start: 0.8762 (OUTLIER) cc_final: 0.8434 (mt) REVERT: A 1428 ASP cc_start: 0.8029 (t0) cc_final: 0.7702 (t0) REVERT: A 1432 MET cc_start: 0.9078 (ttp) cc_final: 0.8554 (tmm) REVERT: B 31 LEU cc_start: 0.8577 (OUTLIER) cc_final: 0.8265 (pp) outliers start: 38 outliers final: 18 residues processed: 218 average time/residue: 0.2188 time to fit residues: 70.7316 Evaluate side-chains 171 residues out of total 1226 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 150 time to evaluate : 1.271 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 170 LEU Chi-restraints excluded: chain A residue 281 MET Chi-restraints excluded: chain A residue 303 ASP Chi-restraints excluded: chain A residue 304 GLU Chi-restraints excluded: chain A residue 542 ASP Chi-restraints excluded: chain A residue 598 LEU Chi-restraints excluded: chain A residue 632 SER Chi-restraints excluded: chain A residue 651 LEU Chi-restraints excluded: chain A residue 668 ILE Chi-restraints excluded: chain A residue 671 MET Chi-restraints excluded: chain A residue 712 VAL Chi-restraints excluded: chain A residue 886 LEU Chi-restraints excluded: chain A residue 979 VAL Chi-restraints excluded: chain A residue 1015 ASN Chi-restraints excluded: chain A residue 1017 THR Chi-restraints excluded: chain A residue 1162 LEU Chi-restraints excluded: chain A residue 1289 LEU Chi-restraints excluded: chain A residue 1460 LEU Chi-restraints excluded: chain A residue 1470 ASN Chi-restraints excluded: chain B residue 13 CYS Chi-restraints excluded: chain B residue 31 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 137 random chunks: chunk 63 optimal weight: 3.9990 chunk 103 optimal weight: 3.9990 chunk 43 optimal weight: 2.9990 chunk 57 optimal weight: 1.9990 chunk 6 optimal weight: 7.9990 chunk 31 optimal weight: 2.9990 chunk 64 optimal weight: 2.9990 chunk 33 optimal weight: 0.8980 chunk 89 optimal weight: 0.9990 chunk 45 optimal weight: 1.9990 chunk 104 optimal weight: 0.7980 overall best weight: 1.3386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 509 GLN A 540 HIS ** A1043 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1183 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1470 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3637 r_free = 0.3637 target = 0.137210 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.3134 r_free = 0.3134 target = 0.100027 restraints weight = 16282.731| |-----------------------------------------------------------------------------| r_work (start): 0.3119 rms_B_bonded: 2.10 r_work: 0.3001 rms_B_bonded: 2.61 restraints_weight: 0.5000 r_work: 0.2883 rms_B_bonded: 4.24 restraints_weight: 0.2500 r_work (final): 0.2883 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8455 moved from start: 0.2945 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.051 11485 Z= 0.187 Angle : 0.686 10.568 15623 Z= 0.342 Chirality : 0.046 0.415 1780 Planarity : 0.004 0.049 1915 Dihedral : 9.764 86.726 1750 Min Nonbonded Distance : 2.392 Molprobity Statistics. All-atom Clashscore : 4.78 Ramachandran Plot: Outliers : 0.15 % Allowed : 8.02 % Favored : 91.84 % Rotamer: Outliers : 2.62 % Allowed : 13.00 % Favored : 84.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.08 % 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: -3.07 (0.21), residues: 1372 helix: -1.43 (0.17), residues: 826 sheet: -3.58 (1.00), residues: 20 loop : -2.87 (0.25), residues: 526 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP A 624 HIS 0.006 0.001 HIS A 392 PHE 0.023 0.002 PHE A1198 TYR 0.023 0.002 TYR A1313 ARG 0.005 0.001 ARG A 960 Details of bonding type rmsd link_NAG-ASN : bond 0.00818 ( 5) link_NAG-ASN : angle 5.35195 ( 15) link_BETA1-4 : bond 0.00351 ( 2) link_BETA1-4 : angle 3.91591 ( 6) hydrogen bonds : bond 0.05142 ( 492) hydrogen bonds : angle 4.45942 ( 1386) SS BOND : bond 0.00403 ( 9) SS BOND : angle 1.65195 ( 18) covalent geometry : bond 0.00447 (11469) covalent geometry : angle 0.65992 (15584) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2744 Ramachandran restraints generated. 1372 Oldfield, 0 Emsley, 1372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2744 Ramachandran restraints generated. 1372 Oldfield, 0 Emsley, 1372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 192 residues out of total 1226 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 162 time to evaluate : 1.330 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 169 GLU cc_start: 0.7215 (mm-30) cc_final: 0.6645 (tm-30) REVERT: A 324 GLU cc_start: 0.8941 (pm20) cc_final: 0.8269 (tt0) REVERT: A 424 LYS cc_start: 0.8202 (mtpt) cc_final: 0.7902 (mtpt) REVERT: A 629 ASN cc_start: 0.8821 (m-40) cc_final: 0.8594 (m-40) REVERT: A 856 LYS cc_start: 0.8144 (mtmm) cc_final: 0.7843 (ptmt) REVERT: A 857 TYR cc_start: 0.8450 (m-10) cc_final: 0.8143 (m-80) REVERT: A 977 GLU cc_start: 0.8998 (tp30) cc_final: 0.8746 (tp30) REVERT: A 1147 LYS cc_start: 0.8564 (mttm) cc_final: 0.8223 (mtmm) REVERT: A 1163 MET cc_start: 0.7575 (mmt) cc_final: 0.7335 (mmt) REVERT: A 1289 LEU cc_start: 0.8847 (OUTLIER) cc_final: 0.8542 (mt) REVERT: A 1428 ASP cc_start: 0.8034 (t0) cc_final: 0.7670 (t0) REVERT: A 1432 MET cc_start: 0.9079 (ttp) cc_final: 0.8565 (tmm) REVERT: B 31 LEU cc_start: 0.8552 (OUTLIER) cc_final: 0.8328 (pp) outliers start: 30 outliers final: 17 residues processed: 184 average time/residue: 0.2232 time to fit residues: 60.3275 Evaluate side-chains 168 residues out of total 1226 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 149 time to evaluate : 1.219 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 167 ILE Chi-restraints excluded: chain A residue 240 ILE Chi-restraints excluded: chain A residue 281 MET Chi-restraints excluded: chain A residue 303 ASP Chi-restraints excluded: chain A residue 304 GLU Chi-restraints excluded: chain A residue 542 ASP Chi-restraints excluded: chain A residue 560 SER Chi-restraints excluded: chain A residue 651 LEU Chi-restraints excluded: chain A residue 712 VAL Chi-restraints excluded: chain A residue 886 LEU Chi-restraints excluded: chain A residue 1017 THR Chi-restraints excluded: chain A residue 1162 LEU Chi-restraints excluded: chain A residue 1218 VAL Chi-restraints excluded: chain A residue 1289 LEU Chi-restraints excluded: chain A residue 1426 THR Chi-restraints excluded: chain A residue 1460 LEU Chi-restraints excluded: chain A residue 1502 SER Chi-restraints excluded: chain B residue 13 CYS Chi-restraints excluded: chain B residue 31 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 137 random chunks: chunk 113 optimal weight: 0.6980 chunk 35 optimal weight: 1.9990 chunk 106 optimal weight: 2.9990 chunk 41 optimal weight: 0.9990 chunk 38 optimal weight: 7.9990 chunk 21 optimal weight: 1.9990 chunk 8 optimal weight: 4.9990 chunk 26 optimal weight: 0.6980 chunk 130 optimal weight: 0.7980 chunk 100 optimal weight: 0.0000 chunk 98 optimal weight: 0.5980 overall best weight: 0.5584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A1183 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3669 r_free = 0.3669 target = 0.139924 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 55)----------------| | r_work = 0.3176 r_free = 0.3176 target = 0.103014 restraints weight = 16015.389| |-----------------------------------------------------------------------------| r_work (start): 0.3160 rms_B_bonded: 2.08 r_work: 0.3043 rms_B_bonded: 2.59 restraints_weight: 0.5000 r_work: 0.2924 rms_B_bonded: 4.23 restraints_weight: 0.2500 r_work (final): 0.2924 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8412 moved from start: 0.3342 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.037 11485 Z= 0.112 Angle : 0.601 10.192 15623 Z= 0.300 Chirality : 0.043 0.349 1780 Planarity : 0.004 0.036 1915 Dihedral : 9.337 80.351 1750 Min Nonbonded Distance : 2.425 Molprobity Statistics. All-atom Clashscore : 4.51 Ramachandran Plot: Outliers : 0.15 % Allowed : 6.92 % Favored : 92.93 % Rotamer: Outliers : 2.97 % Allowed : 13.87 % Favored : 83.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.08 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.24 (0.22), residues: 1372 helix: -0.65 (0.18), residues: 829 sheet: -3.04 (0.84), residues: 29 loop : -2.73 (0.26), residues: 514 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.001 TRP A 203 HIS 0.004 0.001 HIS A 153 PHE 0.019 0.001 PHE A1198 TYR 0.015 0.001 TYR A1164 ARG 0.006 0.000 ARG A 960 Details of bonding type rmsd link_NAG-ASN : bond 0.00624 ( 5) link_NAG-ASN : angle 4.17344 ( 15) link_BETA1-4 : bond 0.00451 ( 2) link_BETA1-4 : angle 3.71090 ( 6) hydrogen bonds : bond 0.03980 ( 492) hydrogen bonds : angle 4.04502 ( 1386) SS BOND : bond 0.00226 ( 9) SS BOND : angle 1.11773 ( 18) covalent geometry : bond 0.00249 (11469) covalent geometry : angle 0.58240 (15584) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2744 Ramachandran restraints generated. 1372 Oldfield, 0 Emsley, 1372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2744 Ramachandran restraints generated. 1372 Oldfield, 0 Emsley, 1372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 190 residues out of total 1226 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 34 poor density : 156 time to evaluate : 1.218 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 169 GLU cc_start: 0.7211 (mm-30) cc_final: 0.6564 (tm-30) REVERT: A 205 ASP cc_start: 0.8358 (OUTLIER) cc_final: 0.7802 (m-30) REVERT: A 371 LEU cc_start: 0.9350 (OUTLIER) cc_final: 0.9061 (tp) REVERT: A 424 LYS cc_start: 0.8154 (mtpt) cc_final: 0.7733 (mtpt) REVERT: A 571 ILE cc_start: 0.8708 (tt) cc_final: 0.8484 (mm) REVERT: A 856 LYS cc_start: 0.8011 (mtmm) cc_final: 0.7756 (ptmt) REVERT: A 940 MET cc_start: 0.8210 (mtp) cc_final: 0.7730 (tmm) REVERT: A 977 GLU cc_start: 0.8933 (tp30) cc_final: 0.8714 (tp30) REVERT: A 1147 LYS cc_start: 0.8491 (mttm) cc_final: 0.8190 (mtmm) REVERT: A 1415 LEU cc_start: 0.9197 (tt) cc_final: 0.8838 (mp) REVERT: A 1432 MET cc_start: 0.9058 (ttp) cc_final: 0.8638 (tmm) REVERT: B 31 LEU cc_start: 0.8468 (OUTLIER) cc_final: 0.8235 (pt) outliers start: 34 outliers final: 18 residues processed: 179 average time/residue: 0.2219 time to fit residues: 58.0948 Evaluate side-chains 172 residues out of total 1226 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 151 time to evaluate : 1.268 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 205 ASP Chi-restraints excluded: chain A residue 240 ILE Chi-restraints excluded: chain A residue 247 ILE Chi-restraints excluded: chain A residue 281 MET Chi-restraints excluded: chain A residue 303 ASP Chi-restraints excluded: chain A residue 304 GLU Chi-restraints excluded: chain A residue 371 LEU Chi-restraints excluded: chain A residue 516 VAL Chi-restraints excluded: chain A residue 565 GLU Chi-restraints excluded: chain A residue 651 LEU Chi-restraints excluded: chain A residue 665 MET Chi-restraints excluded: chain A residue 671 MET Chi-restraints excluded: chain A residue 712 VAL Chi-restraints excluded: chain A residue 886 LEU Chi-restraints excluded: chain A residue 979 VAL Chi-restraints excluded: chain A residue 1017 THR Chi-restraints excluded: chain A residue 1057 VAL Chi-restraints excluded: chain A residue 1162 LEU Chi-restraints excluded: chain A residue 1426 THR Chi-restraints excluded: chain A residue 1460 LEU Chi-restraints excluded: chain B residue 31 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 137 random chunks: chunk 0 optimal weight: 30.0000 chunk 71 optimal weight: 3.9990 chunk 2 optimal weight: 0.9980 chunk 52 optimal weight: 4.9990 chunk 70 optimal weight: 0.7980 chunk 105 optimal weight: 3.9990 chunk 133 optimal weight: 0.5980 chunk 31 optimal weight: 2.9990 chunk 87 optimal weight: 3.9990 chunk 78 optimal weight: 0.0570 chunk 88 optimal weight: 0.9980 overall best weight: 0.6898 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 683 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3663 r_free = 0.3663 target = 0.139386 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 67)----------------| | r_work = 0.3166 r_free = 0.3166 target = 0.102336 restraints weight = 15989.601| |-----------------------------------------------------------------------------| r_work (start): 0.3149 rms_B_bonded: 2.08 r_work: 0.3031 rms_B_bonded: 2.60 restraints_weight: 0.5000 r_work: 0.2912 rms_B_bonded: 4.23 restraints_weight: 0.2500 r_work (final): 0.2912 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8423 moved from start: 0.3499 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 11485 Z= 0.119 Angle : 0.588 10.384 15623 Z= 0.292 Chirality : 0.043 0.314 1780 Planarity : 0.003 0.031 1915 Dihedral : 9.023 75.207 1750 Min Nonbonded Distance : 2.415 Molprobity Statistics. All-atom Clashscore : 4.33 Ramachandran Plot: Outliers : 0.15 % Allowed : 7.51 % Favored : 92.35 % Rotamer: Outliers : 3.14 % Allowed : 15.36 % Favored : 81.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.08 % 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: -1.74 (0.22), residues: 1372 helix: -0.18 (0.18), residues: 833 sheet: -2.92 (0.84), residues: 29 loop : -2.69 (0.26), residues: 510 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP A 203 HIS 0.004 0.001 HIS A 153 PHE 0.012 0.001 PHE A 687 TYR 0.015 0.001 TYR A 381 ARG 0.005 0.000 ARG A 960 Details of bonding type rmsd link_NAG-ASN : bond 0.00580 ( 5) link_NAG-ASN : angle 3.69422 ( 15) link_BETA1-4 : bond 0.00508 ( 2) link_BETA1-4 : angle 3.63637 ( 6) hydrogen bonds : bond 0.03867 ( 492) hydrogen bonds : angle 3.88989 ( 1386) SS BOND : bond 0.00557 ( 9) SS BOND : angle 1.12779 ( 18) covalent geometry : bond 0.00274 (11469) covalent geometry : angle 0.57202 (15584) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2744 Ramachandran restraints generated. 1372 Oldfield, 0 Emsley, 1372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2744 Ramachandran restraints generated. 1372 Oldfield, 0 Emsley, 1372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 193 residues out of total 1226 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 157 time to evaluate : 1.186 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 169 GLU cc_start: 0.7235 (mm-30) cc_final: 0.6629 (tm-30) REVERT: A 205 ASP cc_start: 0.8356 (OUTLIER) cc_final: 0.7783 (m-30) REVERT: A 371 LEU cc_start: 0.9340 (OUTLIER) cc_final: 0.9108 (tp) REVERT: A 424 LYS cc_start: 0.8183 (mtpt) cc_final: 0.7762 (mtpt) REVERT: A 651 LEU cc_start: 0.9353 (OUTLIER) cc_final: 0.9128 (mt) REVERT: A 678 ASP cc_start: 0.8460 (m-30) cc_final: 0.8163 (m-30) REVERT: A 856 LYS cc_start: 0.8003 (mtmm) cc_final: 0.7778 (ptmt) REVERT: A 940 MET cc_start: 0.8199 (mtp) cc_final: 0.7731 (tmm) REVERT: A 977 GLU cc_start: 0.8930 (tp30) cc_final: 0.8696 (tp30) REVERT: A 1013 ASP cc_start: 0.8278 (t0) cc_final: 0.7950 (t70) REVERT: A 1147 LYS cc_start: 0.8491 (mttm) cc_final: 0.8202 (mtmm) REVERT: A 1163 MET cc_start: 0.7522 (mmt) cc_final: 0.7269 (mmt) REVERT: A 1415 LEU cc_start: 0.9205 (tt) cc_final: 0.8855 (mp) REVERT: A 1432 MET cc_start: 0.9066 (ttp) cc_final: 0.8692 (tmm) REVERT: B 31 LEU cc_start: 0.8429 (OUTLIER) cc_final: 0.8179 (pt) outliers start: 36 outliers final: 25 residues processed: 182 average time/residue: 0.2542 time to fit residues: 67.9842 Evaluate side-chains 178 residues out of total 1226 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 149 time to evaluate : 1.396 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 167 ILE Chi-restraints excluded: chain A residue 187 ARG Chi-restraints excluded: chain A residue 205 ASP Chi-restraints excluded: chain A residue 240 ILE Chi-restraints excluded: chain A residue 247 ILE Chi-restraints excluded: chain A residue 303 ASP Chi-restraints excluded: chain A residue 304 GLU Chi-restraints excluded: chain A residue 371 LEU Chi-restraints excluded: chain A residue 516 VAL Chi-restraints excluded: chain A residue 565 GLU Chi-restraints excluded: chain A residue 568 LEU Chi-restraints excluded: chain A residue 598 LEU Chi-restraints excluded: chain A residue 632 SER Chi-restraints excluded: chain A residue 651 LEU Chi-restraints excluded: chain A residue 665 MET Chi-restraints excluded: chain A residue 671 MET Chi-restraints excluded: chain A residue 712 VAL Chi-restraints excluded: chain A residue 886 LEU Chi-restraints excluded: chain A residue 979 VAL Chi-restraints excluded: chain A residue 1017 THR Chi-restraints excluded: chain A residue 1057 VAL Chi-restraints excluded: chain A residue 1162 LEU Chi-restraints excluded: chain A residue 1243 LEU Chi-restraints excluded: chain A residue 1272 VAL Chi-restraints excluded: chain A residue 1423 GLU Chi-restraints excluded: chain A residue 1426 THR Chi-restraints excluded: chain A residue 1460 LEU Chi-restraints excluded: chain A residue 1504 ARG Chi-restraints excluded: chain B residue 31 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 137 random chunks: chunk 136 optimal weight: 0.0000 chunk 97 optimal weight: 0.9980 chunk 46 optimal weight: 0.7980 chunk 57 optimal weight: 1.9990 chunk 44 optimal weight: 3.9990 chunk 60 optimal weight: 2.9990 chunk 45 optimal weight: 0.9990 chunk 8 optimal weight: 7.9990 chunk 12 optimal weight: 3.9990 chunk 133 optimal weight: 0.8980 chunk 78 optimal weight: 0.0670 overall best weight: 0.5522 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 683 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1056 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3677 r_free = 0.3677 target = 0.140437 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.3187 r_free = 0.3187 target = 0.103676 restraints weight = 16374.420| |-----------------------------------------------------------------------------| r_work (start): 0.3170 rms_B_bonded: 2.07 r_work: 0.3050 rms_B_bonded: 2.59 restraints_weight: 0.5000 r_work: 0.2930 rms_B_bonded: 4.24 restraints_weight: 0.2500 r_work (final): 0.2930 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8429 moved from start: 0.3695 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.032 11485 Z= 0.106 Angle : 0.568 9.777 15623 Z= 0.282 Chirality : 0.042 0.313 1780 Planarity : 0.003 0.030 1915 Dihedral : 8.774 74.439 1750 Min Nonbonded Distance : 2.422 Molprobity Statistics. All-atom Clashscore : 4.24 Ramachandran Plot: Outliers : 0.15 % Allowed : 6.78 % Favored : 93.08 % Rotamer: Outliers : 3.23 % Allowed : 15.62 % Favored : 81.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.08 % 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: -1.28 (0.23), residues: 1372 helix: 0.26 (0.18), residues: 834 sheet: -2.92 (0.85), residues: 29 loop : -2.63 (0.26), residues: 509 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP A 624 HIS 0.004 0.001 HIS A 153 PHE 0.012 0.001 PHE A1279 TYR 0.014 0.001 TYR A1164 ARG 0.009 0.000 ARG A1170 Details of bonding type rmsd link_NAG-ASN : bond 0.00497 ( 5) link_NAG-ASN : angle 3.18800 ( 15) link_BETA1-4 : bond 0.00551 ( 2) link_BETA1-4 : angle 3.57781 ( 6) hydrogen bonds : bond 0.03583 ( 492) hydrogen bonds : angle 3.76685 ( 1386) SS BOND : bond 0.00193 ( 9) SS BOND : angle 0.99091 ( 18) covalent geometry : bond 0.00240 (11469) covalent geometry : angle 0.55425 (15584) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2744 Ramachandran restraints generated. 1372 Oldfield, 0 Emsley, 1372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2744 Ramachandran restraints generated. 1372 Oldfield, 0 Emsley, 1372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 190 residues out of total 1226 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 37 poor density : 153 time to evaluate : 1.930 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 169 GLU cc_start: 0.7206 (mm-30) cc_final: 0.6626 (tm-30) REVERT: A 205 ASP cc_start: 0.8298 (OUTLIER) cc_final: 0.7744 (m-30) REVERT: A 371 LEU cc_start: 0.9346 (OUTLIER) cc_final: 0.9106 (tp) REVERT: A 424 LYS cc_start: 0.8217 (mtpt) cc_final: 0.7826 (mtpt) REVERT: A 651 LEU cc_start: 0.9364 (OUTLIER) cc_final: 0.9152 (mt) REVERT: A 678 ASP cc_start: 0.8384 (m-30) cc_final: 0.8106 (m-30) REVERT: A 940 MET cc_start: 0.8194 (mtp) cc_final: 0.7757 (tmm) REVERT: A 977 GLU cc_start: 0.8909 (tp30) cc_final: 0.8698 (tp30) REVERT: A 1147 LYS cc_start: 0.8493 (mttm) cc_final: 0.8221 (mtmm) REVERT: A 1163 MET cc_start: 0.7468 (mmt) cc_final: 0.7179 (mmt) REVERT: A 1204 TYR cc_start: 0.7966 (OUTLIER) cc_final: 0.7739 (t80) REVERT: A 1415 LEU cc_start: 0.9179 (tt) cc_final: 0.8868 (mp) REVERT: A 1432 MET cc_start: 0.9039 (ttp) cc_final: 0.8737 (tmm) REVERT: B 31 LEU cc_start: 0.8432 (OUTLIER) cc_final: 0.8203 (pt) outliers start: 37 outliers final: 23 residues processed: 179 average time/residue: 0.2687 time to fit residues: 70.5996 Evaluate side-chains 173 residues out of total 1226 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 145 time to evaluate : 1.317 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 167 ILE Chi-restraints excluded: chain A residue 187 ARG Chi-restraints excluded: chain A residue 205 ASP Chi-restraints excluded: chain A residue 240 ILE Chi-restraints excluded: chain A residue 247 ILE Chi-restraints excluded: chain A residue 303 ASP Chi-restraints excluded: chain A residue 371 LEU Chi-restraints excluded: chain A residue 565 GLU Chi-restraints excluded: chain A residue 598 LEU Chi-restraints excluded: chain A residue 632 SER Chi-restraints excluded: chain A residue 651 LEU Chi-restraints excluded: chain A residue 665 MET Chi-restraints excluded: chain A residue 671 MET Chi-restraints excluded: chain A residue 712 VAL Chi-restraints excluded: chain A residue 886 LEU Chi-restraints excluded: chain A residue 897 LEU Chi-restraints excluded: chain A residue 979 VAL Chi-restraints excluded: chain A residue 1017 THR Chi-restraints excluded: chain A residue 1158 HIS Chi-restraints excluded: chain A residue 1162 LEU Chi-restraints excluded: chain A residue 1204 TYR Chi-restraints excluded: chain A residue 1243 LEU Chi-restraints excluded: chain A residue 1272 VAL Chi-restraints excluded: chain A residue 1423 GLU Chi-restraints excluded: chain A residue 1426 THR Chi-restraints excluded: chain A residue 1460 LEU Chi-restraints excluded: chain A residue 1504 ARG Chi-restraints excluded: chain B residue 31 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 137 random chunks: chunk 100 optimal weight: 0.2980 chunk 58 optimal weight: 2.9990 chunk 76 optimal weight: 0.0000 chunk 88 optimal weight: 0.8980 chunk 122 optimal weight: 2.9990 chunk 7 optimal weight: 10.0000 chunk 78 optimal weight: 0.9990 chunk 96 optimal weight: 4.9990 chunk 33 optimal weight: 0.6980 chunk 128 optimal weight: 0.9990 chunk 38 optimal weight: 4.9990 overall best weight: 0.5786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 683 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3676 r_free = 0.3676 target = 0.140389 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 64)----------------| | r_work = 0.3185 r_free = 0.3185 target = 0.103608 restraints weight = 16363.265| |-----------------------------------------------------------------------------| r_work (start): 0.3167 rms_B_bonded: 2.08 r_work: 0.3048 rms_B_bonded: 2.59 restraints_weight: 0.5000 r_work: 0.2929 rms_B_bonded: 4.22 restraints_weight: 0.2500 r_work (final): 0.2929 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8429 moved from start: 0.3816 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.032 11485 Z= 0.108 Angle : 0.573 9.665 15623 Z= 0.286 Chirality : 0.042 0.345 1780 Planarity : 0.003 0.031 1915 Dihedral : 8.578 74.146 1750 Min Nonbonded Distance : 2.394 Molprobity Statistics. All-atom Clashscore : 4.10 Ramachandran Plot: Outliers : 0.15 % Allowed : 7.00 % Favored : 92.86 % Rotamer: Outliers : 3.05 % Allowed : 16.49 % Favored : 80.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.08 % 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: -1.03 (0.23), residues: 1372 helix: 0.46 (0.19), residues: 839 sheet: -2.79 (0.90), residues: 29 loop : -2.56 (0.26), residues: 504 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP A 624 HIS 0.004 0.001 HIS A 153 PHE 0.013 0.001 PHE A1279 TYR 0.014 0.001 TYR A 381 ARG 0.007 0.000 ARG A1170 Details of bonding type rmsd link_NAG-ASN : bond 0.00447 ( 5) link_NAG-ASN : angle 2.99314 ( 15) link_BETA1-4 : bond 0.00688 ( 2) link_BETA1-4 : angle 3.52485 ( 6) hydrogen bonds : bond 0.03561 ( 492) hydrogen bonds : angle 3.73164 ( 1386) SS BOND : bond 0.00284 ( 9) SS BOND : angle 1.03059 ( 18) covalent geometry : bond 0.00246 (11469) covalent geometry : angle 0.56119 (15584) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2744 Ramachandran restraints generated. 1372 Oldfield, 0 Emsley, 1372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2744 Ramachandran restraints generated. 1372 Oldfield, 0 Emsley, 1372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 185 residues out of total 1226 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 35 poor density : 150 time to evaluate : 1.349 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 169 GLU cc_start: 0.7211 (mm-30) cc_final: 0.6643 (tm-30) REVERT: A 205 ASP cc_start: 0.8299 (OUTLIER) cc_final: 0.7740 (m-30) REVERT: A 371 LEU cc_start: 0.9346 (OUTLIER) cc_final: 0.9107 (tp) REVERT: A 424 LYS cc_start: 0.8229 (mtpt) cc_final: 0.7843 (mtpt) REVERT: A 651 LEU cc_start: 0.9349 (OUTLIER) cc_final: 0.9145 (mt) REVERT: A 678 ASP cc_start: 0.8396 (m-30) cc_final: 0.8114 (m-30) REVERT: A 940 MET cc_start: 0.8161 (mtp) cc_final: 0.7767 (tmm) REVERT: A 977 GLU cc_start: 0.8923 (tp30) cc_final: 0.8709 (tp30) REVERT: A 1147 LYS cc_start: 0.8459 (mttm) cc_final: 0.8193 (mtmm) REVERT: A 1163 MET cc_start: 0.7394 (mmt) cc_final: 0.7137 (mmt) REVERT: A 1204 TYR cc_start: 0.7946 (OUTLIER) cc_final: 0.7544 (t80) REVERT: A 1415 LEU cc_start: 0.9185 (tt) cc_final: 0.8870 (mp) REVERT: A 1432 MET cc_start: 0.9022 (ttp) cc_final: 0.8733 (tmm) REVERT: B 31 LEU cc_start: 0.8424 (OUTLIER) cc_final: 0.8173 (pt) outliers start: 35 outliers final: 23 residues processed: 174 average time/residue: 0.2428 time to fit residues: 61.5624 Evaluate side-chains 175 residues out of total 1226 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 147 time to evaluate : 1.320 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 167 ILE Chi-restraints excluded: chain A residue 187 ARG Chi-restraints excluded: chain A residue 205 ASP Chi-restraints excluded: chain A residue 240 ILE Chi-restraints excluded: chain A residue 247 ILE Chi-restraints excluded: chain A residue 303 ASP Chi-restraints excluded: chain A residue 371 LEU Chi-restraints excluded: chain A residue 565 GLU Chi-restraints excluded: chain A residue 598 LEU Chi-restraints excluded: chain A residue 632 SER Chi-restraints excluded: chain A residue 651 LEU Chi-restraints excluded: chain A residue 665 MET Chi-restraints excluded: chain A residue 671 MET Chi-restraints excluded: chain A residue 712 VAL Chi-restraints excluded: chain A residue 886 LEU Chi-restraints excluded: chain A residue 897 LEU Chi-restraints excluded: chain A residue 979 VAL Chi-restraints excluded: chain A residue 1017 THR Chi-restraints excluded: chain A residue 1158 HIS Chi-restraints excluded: chain A residue 1162 LEU Chi-restraints excluded: chain A residue 1204 TYR Chi-restraints excluded: chain A residue 1243 LEU Chi-restraints excluded: chain A residue 1272 VAL Chi-restraints excluded: chain A residue 1423 GLU Chi-restraints excluded: chain A residue 1426 THR Chi-restraints excluded: chain A residue 1460 LEU Chi-restraints excluded: chain A residue 1504 ARG Chi-restraints excluded: chain B residue 31 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 137 random chunks: chunk 12 optimal weight: 0.0870 chunk 68 optimal weight: 0.0270 chunk 49 optimal weight: 8.9990 chunk 35 optimal weight: 2.9990 chunk 46 optimal weight: 5.9990 chunk 65 optimal weight: 0.2980 chunk 0 optimal weight: 30.0000 chunk 93 optimal weight: 0.9990 chunk 47 optimal weight: 0.9980 chunk 76 optimal weight: 0.3980 chunk 88 optimal weight: 0.0050 overall best weight: 0.1630 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 278 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3710 r_free = 0.3710 target = 0.143229 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 58)----------------| | r_work = 0.3232 r_free = 0.3232 target = 0.106866 restraints weight = 16224.323| |-----------------------------------------------------------------------------| r_work (start): 0.3212 rms_B_bonded: 2.07 r_work: 0.3098 rms_B_bonded: 2.58 restraints_weight: 0.5000 r_work: 0.2982 rms_B_bonded: 4.19 restraints_weight: 0.2500 r_work (final): 0.2982 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8376 moved from start: 0.4055 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.041 11485 Z= 0.092 Angle : 0.550 9.619 15623 Z= 0.273 Chirality : 0.041 0.317 1780 Planarity : 0.003 0.030 1915 Dihedral : 8.333 76.732 1750 Min Nonbonded Distance : 2.426 Molprobity Statistics. All-atom Clashscore : 4.10 Ramachandran Plot: Outliers : 0.15 % Allowed : 6.56 % Favored : 93.29 % Rotamer: Outliers : 2.79 % Allowed : 16.67 % Favored : 80.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.08 % 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: -0.67 (0.23), residues: 1372 helix: 0.77 (0.19), residues: 836 sheet: -2.80 (0.90), residues: 29 loop : -2.43 (0.26), residues: 507 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP A 624 HIS 0.004 0.001 HIS A 153 PHE 0.012 0.001 PHE A1279 TYR 0.012 0.001 TYR A1164 ARG 0.006 0.000 ARG A1170 Details of bonding type rmsd link_NAG-ASN : bond 0.00504 ( 5) link_NAG-ASN : angle 2.51685 ( 15) link_BETA1-4 : bond 0.00570 ( 2) link_BETA1-4 : angle 3.50116 ( 6) hydrogen bonds : bond 0.03119 ( 492) hydrogen bonds : angle 3.61522 ( 1386) SS BOND : bond 0.00245 ( 9) SS BOND : angle 0.67230 ( 18) covalent geometry : bond 0.00192 (11469) covalent geometry : angle 0.54049 (15584) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2744 Ramachandran restraints generated. 1372 Oldfield, 0 Emsley, 1372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2744 Ramachandran restraints generated. 1372 Oldfield, 0 Emsley, 1372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 192 residues out of total 1226 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 32 poor density : 160 time to evaluate : 3.745 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 169 GLU cc_start: 0.7173 (mm-30) cc_final: 0.6631 (tm-30) REVERT: A 205 ASP cc_start: 0.8220 (OUTLIER) cc_final: 0.7675 (m-30) REVERT: A 424 LYS cc_start: 0.8230 (mtpt) cc_final: 0.7839 (mtpt) REVERT: A 678 ASP cc_start: 0.8364 (m-30) cc_final: 0.8074 (m-30) REVERT: A 940 MET cc_start: 0.8133 (mtp) cc_final: 0.7769 (tmm) REVERT: A 977 GLU cc_start: 0.8908 (tp30) cc_final: 0.8707 (tp30) REVERT: A 1013 ASP cc_start: 0.8236 (t0) cc_final: 0.7968 (t70) REVERT: A 1147 LYS cc_start: 0.8452 (mttm) cc_final: 0.8238 (mtmm) REVERT: A 1163 MET cc_start: 0.7394 (mmt) cc_final: 0.7187 (mmt) REVERT: A 1204 TYR cc_start: 0.7975 (OUTLIER) cc_final: 0.7355 (t80) REVERT: A 1415 LEU cc_start: 0.9128 (tt) cc_final: 0.8875 (mp) REVERT: A 1432 MET cc_start: 0.8962 (ttp) cc_final: 0.8718 (tmm) REVERT: A 1465 GLN cc_start: 0.7972 (OUTLIER) cc_final: 0.7698 (mm-40) outliers start: 32 outliers final: 15 residues processed: 180 average time/residue: 0.2809 time to fit residues: 75.8574 Evaluate side-chains 163 residues out of total 1226 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 145 time to evaluate : 1.789 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 187 ARG Chi-restraints excluded: chain A residue 205 ASP Chi-restraints excluded: chain A residue 240 ILE Chi-restraints excluded: chain A residue 247 ILE Chi-restraints excluded: chain A residue 632 SER Chi-restraints excluded: chain A residue 712 VAL Chi-restraints excluded: chain A residue 886 LEU Chi-restraints excluded: chain A residue 897 LEU Chi-restraints excluded: chain A residue 979 VAL Chi-restraints excluded: chain A residue 1017 THR Chi-restraints excluded: chain A residue 1144 MET Chi-restraints excluded: chain A residue 1158 HIS Chi-restraints excluded: chain A residue 1162 LEU Chi-restraints excluded: chain A residue 1204 TYR Chi-restraints excluded: chain A residue 1426 THR Chi-restraints excluded: chain A residue 1460 LEU Chi-restraints excluded: chain A residue 1465 GLN Chi-restraints excluded: chain A residue 1502 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 137 random chunks: chunk 50 optimal weight: 0.4980 chunk 102 optimal weight: 2.9990 chunk 17 optimal weight: 7.9990 chunk 19 optimal weight: 4.9990 chunk 113 optimal weight: 0.7980 chunk 130 optimal weight: 3.9990 chunk 55 optimal weight: 0.7980 chunk 24 optimal weight: 0.6980 chunk 86 optimal weight: 0.9990 chunk 6 optimal weight: 20.0000 chunk 62 optimal weight: 0.6980 overall best weight: 0.6980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 683 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3680 r_free = 0.3680 target = 0.140659 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 64)----------------| | r_work = 0.3188 r_free = 0.3188 target = 0.103871 restraints weight = 16267.803| |-----------------------------------------------------------------------------| r_work (start): 0.3173 rms_B_bonded: 2.06 r_work: 0.3058 rms_B_bonded: 2.59 restraints_weight: 0.5000 r_work: 0.2936 rms_B_bonded: 4.24 restraints_weight: 0.2500 r_work (final): 0.2936 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8427 moved from start: 0.4038 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 11485 Z= 0.119 Angle : 0.579 9.563 15623 Z= 0.288 Chirality : 0.042 0.351 1780 Planarity : 0.003 0.031 1915 Dihedral : 8.268 77.682 1750 Min Nonbonded Distance : 2.425 Molprobity Statistics. All-atom Clashscore : 4.10 Ramachandran Plot: Outliers : 0.15 % Allowed : 7.14 % Favored : 92.71 % Rotamer: Outliers : 2.01 % Allowed : 17.63 % Favored : 80.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.08 % 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: -0.61 (0.23), residues: 1372 helix: 0.82 (0.19), residues: 836 sheet: -2.78 (0.84), residues: 29 loop : -2.41 (0.26), residues: 507 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP A 624 HIS 0.004 0.001 HIS A 153 PHE 0.014 0.001 PHE A1279 TYR 0.015 0.001 TYR A 381 ARG 0.007 0.000 ARG A1170 Details of bonding type rmsd link_NAG-ASN : bond 0.00391 ( 5) link_NAG-ASN : angle 2.66301 ( 15) link_BETA1-4 : bond 0.00618 ( 2) link_BETA1-4 : angle 3.53399 ( 6) hydrogen bonds : bond 0.03513 ( 492) hydrogen bonds : angle 3.63161 ( 1386) SS BOND : bond 0.00217 ( 9) SS BOND : angle 1.24212 ( 18) covalent geometry : bond 0.00277 (11469) covalent geometry : angle 0.56833 (15584) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2744 Ramachandran restraints generated. 1372 Oldfield, 0 Emsley, 1372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2744 Ramachandran restraints generated. 1372 Oldfield, 0 Emsley, 1372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 173 residues out of total 1226 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 150 time to evaluate : 2.936 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 169 GLU cc_start: 0.7207 (mm-30) cc_final: 0.6676 (tm-30) REVERT: A 205 ASP cc_start: 0.8244 (OUTLIER) cc_final: 0.7711 (m-30) REVERT: A 424 LYS cc_start: 0.8158 (mtpt) cc_final: 0.7747 (mtpt) REVERT: A 678 ASP cc_start: 0.8427 (m-30) cc_final: 0.8148 (m-30) REVERT: A 940 MET cc_start: 0.8162 (mtp) cc_final: 0.7759 (tmm) REVERT: A 977 GLU cc_start: 0.8938 (tp30) cc_final: 0.8728 (tp30) REVERT: A 1013 ASP cc_start: 0.8163 (t0) cc_final: 0.7922 (t70) REVERT: A 1147 LYS cc_start: 0.8456 (mttm) cc_final: 0.8231 (mtmm) REVERT: A 1204 TYR cc_start: 0.7980 (OUTLIER) cc_final: 0.7231 (t80) REVERT: A 1415 LEU cc_start: 0.9181 (tt) cc_final: 0.8870 (mp) REVERT: A 1432 MET cc_start: 0.8990 (ttp) cc_final: 0.8736 (tmm) outliers start: 23 outliers final: 19 residues processed: 164 average time/residue: 0.2777 time to fit residues: 65.7224 Evaluate side-chains 167 residues out of total 1226 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 146 time to evaluate : 1.308 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 187 ARG Chi-restraints excluded: chain A residue 205 ASP Chi-restraints excluded: chain A residue 240 ILE Chi-restraints excluded: chain A residue 247 ILE Chi-restraints excluded: chain A residue 560 SER Chi-restraints excluded: chain A residue 632 SER Chi-restraints excluded: chain A residue 671 MET Chi-restraints excluded: chain A residue 712 VAL Chi-restraints excluded: chain A residue 886 LEU Chi-restraints excluded: chain A residue 979 VAL Chi-restraints excluded: chain A residue 1017 THR Chi-restraints excluded: chain A residue 1057 VAL Chi-restraints excluded: chain A residue 1144 MET Chi-restraints excluded: chain A residue 1158 HIS Chi-restraints excluded: chain A residue 1162 LEU Chi-restraints excluded: chain A residue 1204 TYR Chi-restraints excluded: chain A residue 1243 LEU Chi-restraints excluded: chain A residue 1272 VAL Chi-restraints excluded: chain A residue 1426 THR Chi-restraints excluded: chain A residue 1460 LEU Chi-restraints excluded: chain A residue 1502 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 137 random chunks: chunk 111 optimal weight: 0.5980 chunk 9 optimal weight: 0.5980 chunk 7 optimal weight: 9.9990 chunk 29 optimal weight: 0.0070 chunk 107 optimal weight: 0.9990 chunk 78 optimal weight: 0.0980 chunk 103 optimal weight: 0.6980 chunk 104 optimal weight: 0.7980 chunk 32 optimal weight: 0.6980 chunk 44 optimal weight: 2.9990 chunk 36 optimal weight: 0.9980 overall best weight: 0.3998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 683 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3695 r_free = 0.3695 target = 0.141946 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 64)----------------| | r_work = 0.3206 r_free = 0.3206 target = 0.105141 restraints weight = 16206.805| |-----------------------------------------------------------------------------| r_work (start): 0.3190 rms_B_bonded: 2.07 r_work: 0.3075 rms_B_bonded: 2.59 restraints_weight: 0.5000 r_work: 0.2955 rms_B_bonded: 4.23 restraints_weight: 0.2500 r_work (final): 0.2955 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8407 moved from start: 0.4147 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.039 11485 Z= 0.103 Angle : 0.573 9.542 15623 Z= 0.285 Chirality : 0.042 0.354 1780 Planarity : 0.003 0.030 1915 Dihedral : 8.263 78.676 1750 Min Nonbonded Distance : 2.435 Molprobity Statistics. All-atom Clashscore : 4.24 Ramachandran Plot: Outliers : 0.15 % Allowed : 7.00 % Favored : 92.86 % Rotamer: Outliers : 1.66 % Allowed : 17.80 % Favored : 80.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.08 % 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: -0.52 (0.23), residues: 1372 helix: 0.90 (0.19), residues: 836 sheet: -3.30 (0.95), residues: 20 loop : -2.39 (0.26), residues: 516 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP A 624 HIS 0.004 0.001 HIS A 153 PHE 0.012 0.001 PHE A1279 TYR 0.013 0.001 TYR A1164 ARG 0.009 0.000 ARG A1170 Details of bonding type rmsd link_NAG-ASN : bond 0.00441 ( 5) link_NAG-ASN : angle 2.52689 ( 15) link_BETA1-4 : bond 0.00587 ( 2) link_BETA1-4 : angle 3.53194 ( 6) hydrogen bonds : bond 0.03379 ( 492) hydrogen bonds : angle 3.63508 ( 1386) SS BOND : bond 0.00355 ( 9) SS BOND : angle 1.20086 ( 18) covalent geometry : bond 0.00230 (11469) covalent geometry : angle 0.56250 (15584) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2744 Ramachandran restraints generated. 1372 Oldfield, 0 Emsley, 1372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2744 Ramachandran restraints generated. 1372 Oldfield, 0 Emsley, 1372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 171 residues out of total 1226 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 152 time to evaluate : 1.454 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 169 GLU cc_start: 0.7196 (mm-30) cc_final: 0.6649 (tm-30) REVERT: A 205 ASP cc_start: 0.8238 (OUTLIER) cc_final: 0.7682 (m-30) REVERT: A 424 LYS cc_start: 0.8146 (mtpt) cc_final: 0.7735 (mtpt) REVERT: A 678 ASP cc_start: 0.8406 (m-30) cc_final: 0.8126 (m-30) REVERT: A 977 GLU cc_start: 0.8950 (tp30) cc_final: 0.8739 (tp30) REVERT: A 1013 ASP cc_start: 0.8234 (t0) cc_final: 0.8017 (t70) REVERT: A 1147 LYS cc_start: 0.8461 (mttm) cc_final: 0.8236 (mtmm) REVERT: A 1204 TYR cc_start: 0.8005 (OUTLIER) cc_final: 0.7267 (t80) REVERT: A 1415 LEU cc_start: 0.9164 (tt) cc_final: 0.8867 (mp) REVERT: A 1432 MET cc_start: 0.8986 (ttp) cc_final: 0.8343 (tmm) REVERT: A 1435 GLU cc_start: 0.8301 (tt0) cc_final: 0.7795 (pt0) REVERT: A 1504 ARG cc_start: 0.6662 (ttm-80) cc_final: 0.6134 (ttm110) outliers start: 19 outliers final: 15 residues processed: 165 average time/residue: 0.2892 time to fit residues: 69.1212 Evaluate side-chains 167 residues out of total 1226 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 150 time to evaluate : 1.460 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 187 ARG Chi-restraints excluded: chain A residue 205 ASP Chi-restraints excluded: chain A residue 240 ILE Chi-restraints excluded: chain A residue 247 ILE Chi-restraints excluded: chain A residue 632 SER Chi-restraints excluded: chain A residue 671 MET Chi-restraints excluded: chain A residue 712 VAL Chi-restraints excluded: chain A residue 733 LEU Chi-restraints excluded: chain A residue 886 LEU Chi-restraints excluded: chain A residue 979 VAL Chi-restraints excluded: chain A residue 1017 THR Chi-restraints excluded: chain A residue 1162 LEU Chi-restraints excluded: chain A residue 1204 TYR Chi-restraints excluded: chain A residue 1272 VAL Chi-restraints excluded: chain A residue 1426 THR Chi-restraints excluded: chain A residue 1460 LEU Chi-restraints excluded: chain A residue 1502 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 137 random chunks: chunk 42 optimal weight: 2.9990 chunk 32 optimal weight: 0.6980 chunk 38 optimal weight: 4.9990 chunk 80 optimal weight: 2.9990 chunk 18 optimal weight: 1.9990 chunk 63 optimal weight: 2.9990 chunk 50 optimal weight: 0.9990 chunk 117 optimal weight: 0.8980 chunk 72 optimal weight: 2.9990 chunk 35 optimal weight: 0.9980 chunk 54 optimal weight: 1.9990 overall best weight: 1.1184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 683 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1043 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3654 r_free = 0.3654 target = 0.138499 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 57)----------------| | r_work = 0.3154 r_free = 0.3154 target = 0.101429 restraints weight = 16252.084| |-----------------------------------------------------------------------------| r_work (start): 0.3136 rms_B_bonded: 2.08 r_work: 0.3018 rms_B_bonded: 2.59 restraints_weight: 0.5000 r_work: 0.2899 rms_B_bonded: 4.21 restraints_weight: 0.2500 r_work (final): 0.2899 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8452 moved from start: 0.4035 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 11485 Z= 0.161 Angle : 0.627 11.314 15623 Z= 0.312 Chirality : 0.044 0.342 1780 Planarity : 0.003 0.033 1915 Dihedral : 8.416 79.656 1750 Min Nonbonded Distance : 2.413 Molprobity Statistics. All-atom Clashscore : 4.37 Ramachandran Plot: Outliers : 0.15 % Allowed : 7.43 % Favored : 92.42 % Rotamer: Outliers : 2.01 % Allowed : 17.80 % Favored : 80.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.08 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.08 % 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: -0.65 (0.23), residues: 1372 helix: 0.78 (0.19), residues: 838 sheet: -3.38 (0.84), residues: 20 loop : -2.43 (0.26), residues: 514 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP A 624 HIS 0.004 0.001 HIS A 392 PHE 0.016 0.002 PHE A1279 TYR 0.019 0.001 TYR A 381 ARG 0.009 0.001 ARG A1170 Details of bonding type rmsd link_NAG-ASN : bond 0.00353 ( 5) link_NAG-ASN : angle 2.80822 ( 15) link_BETA1-4 : bond 0.00660 ( 2) link_BETA1-4 : angle 3.62933 ( 6) hydrogen bonds : bond 0.04012 ( 492) hydrogen bonds : angle 3.76024 ( 1386) SS BOND : bond 0.00672 ( 9) SS BOND : angle 1.34960 ( 18) covalent geometry : bond 0.00389 (11469) covalent geometry : angle 0.61545 (15584) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 7942.88 seconds wall clock time: 144 minutes 13.60 seconds (8653.60 seconds total)