Starting phenix.real_space_refine on Wed Mar 20 15:41:58 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7whj_32501/03_2024/7whj_32501.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7whj_32501/03_2024/7whj_32501.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.27 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7whj_32501/03_2024/7whj_32501.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7whj_32501/03_2024/7whj_32501.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7whj_32501/03_2024/7whj_32501.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7whj_32501/03_2024/7whj_32501.pdb" } resolution = 3.27 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= 0.001 sd= 0.028 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 131 5.16 5 C 17739 2.51 5 N 4570 2.21 5 O 5348 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 346": "NH1" <-> "NH2" Residue "A PHE 400": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 408": "NH1" <-> "NH2" Residue "A ARG 454": "NH1" <-> "NH2" Residue "A ARG 457": "NH1" <-> "NH2" Residue "A ARG 466": "NH1" <-> "NH2" Residue "A ARG 634": "NH1" <-> "NH2" Residue "B ARG 346": "NH1" <-> "NH2" Residue "B ARG 408": "NH1" <-> "NH2" Residue "B ARG 454": "NH1" <-> "NH2" Residue "B ARG 457": "NH1" <-> "NH2" Residue "B ARG 466": "NH1" <-> "NH2" Residue "B PHE 718": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 346": "NH1" <-> "NH2" Residue "C ARG 408": "NH1" <-> "NH2" Residue "C ARG 454": "NH1" <-> "NH2" Residue "C ARG 457": "NH1" <-> "NH2" Residue "C ARG 466": "NH1" <-> "NH2" Residue "C TYR 501": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 56": "NH1" <-> "NH2" Residue "E ARG 56": "NH1" <-> "NH2" Residue "F ARG 210": "NH1" <-> "NH2" Residue "F ARG 237": "NH1" <-> "NH2" Time to flip residues: 0.08s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 27788 Number of models: 1 Model: "" Number of chains: 9 Chain: "A" Number of atoms: 8243 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1058, 8243 Classifications: {'peptide': 1058} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 60, 'TRANS': 997} Chain breaks: 7 Unresolved non-hydrogen bonds: 67 Unresolved non-hydrogen angles: 80 Unresolved non-hydrogen dihedrals: 54 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 6, 'ARG:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 41 Chain: "B" Number of atoms: 8159 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1047, 8159 Classifications: {'peptide': 1047} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 58, 'TRANS': 988} Chain breaks: 7 Unresolved non-hydrogen bonds: 67 Unresolved non-hydrogen angles: 80 Unresolved non-hydrogen dihedrals: 54 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 6, 'ARG:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 41 Chain: "C" Number of atoms: 8094 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1039, 8094 Classifications: {'peptide': 1039} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 58, 'TRANS': 980} Chain breaks: 7 Unresolved non-hydrogen bonds: 67 Unresolved non-hydrogen angles: 80 Unresolved non-hydrogen dihedrals: 54 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 6, 'ARG:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 41 Chain: "D" Number of atoms: 905 Number of conformers: 1 Conformer: "" Number of residues, atoms: 118, 905 Classifications: {'peptide': 118} Link IDs: {'PTRANS': 5, 'TRANS': 112} Chain: "E" Number of atoms: 905 Number of conformers: 1 Conformer: "" Number of residues, atoms: 118, 905 Classifications: {'peptide': 118} Link IDs: {'PTRANS': 5, 'TRANS': 112} Chain: "F" Number of atoms: 922 Number of conformers: 1 Conformer: "" Number of residues, atoms: 119, 922 Classifications: {'peptide': 119} Link IDs: {'PTRANS': 3, 'TRANS': 115} Chain: "A" Number of atoms: 196 Number of conformers: 1 Conformer: "" Number of residues, atoms: 14, 196 Unusual residues: {'NAG': 14} Classifications: {'undetermined': 14} Link IDs: {None: 13} Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 28 Unresolved non-hydrogen dihedrals: 42 Unresolved non-hydrogen chiralities: 14 Chain: "B" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 182 Unusual residues: {'NAG': 13} Classifications: {'undetermined': 13} Link IDs: {None: 12} Unresolved non-hydrogen bonds: 13 Unresolved non-hydrogen angles: 26 Unresolved non-hydrogen dihedrals: 39 Unresolved non-hydrogen chiralities: 13 Chain: "C" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 182 Unusual residues: {'NAG': 13} Classifications: {'undetermined': 13} Link IDs: {None: 12} Unresolved non-hydrogen bonds: 13 Unresolved non-hydrogen angles: 26 Unresolved non-hydrogen dihedrals: 39 Unresolved non-hydrogen chiralities: 13 Time building chain proxies: 14.66, per 1000 atoms: 0.53 Number of scatterers: 27788 At special positions: 0 Unit cell: (140.448, 172.368, 187.264, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 131 16.00 O 5348 8.00 N 4570 7.00 C 17739 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=44, symmetry=0 Simple disulfide: pdb=" SG CYS A 15 " - pdb=" SG CYS A 136 " distance=2.03 Simple disulfide: pdb=" SG CYS A 131 " - pdb=" SG CYS A 166 " distance=2.03 Simple disulfide: pdb=" SG CYS A 291 " - pdb=" SG CYS A 301 " distance=2.03 Simple disulfide: pdb=" SG CYS A 336 " - pdb=" SG CYS A 361 " distance=2.03 Simple disulfide: pdb=" SG CYS A 379 " - pdb=" SG CYS A 432 " distance=2.03 Simple disulfide: pdb=" SG CYS A 391 " - pdb=" SG CYS A 525 " distance=2.03 Simple disulfide: pdb=" SG CYS A 480 " - pdb=" SG CYS A 488 " distance=2.03 Simple disulfide: pdb=" SG CYS A 538 " - pdb=" SG CYS A 590 " distance=2.03 Simple disulfide: pdb=" SG CYS A 617 " - pdb=" SG CYS A 649 " distance=2.03 Simple disulfide: pdb=" SG CYS A 662 " - pdb=" SG CYS A 671 " distance=2.03 Simple disulfide: pdb=" SG CYS A 738 " - pdb=" SG CYS A 760 " distance=2.03 Simple disulfide: pdb=" SG CYS A 743 " - pdb=" SG CYS A 749 " distance=2.03 Simple disulfide: pdb=" SG CYS A1032 " - pdb=" SG CYS A1043 " distance=2.03 Simple disulfide: pdb=" SG CYS A1082 " - pdb=" SG CYS A1126 " distance=2.03 Simple disulfide: pdb=" SG CYS B 15 " - pdb=" SG CYS B 136 " distance=2.03 Simple disulfide: pdb=" SG CYS B 131 " - pdb=" SG CYS B 166 " distance=2.03 Simple disulfide: pdb=" SG CYS B 291 " - pdb=" SG CYS B 301 " distance=2.03 Simple disulfide: pdb=" SG CYS B 336 " - pdb=" SG CYS B 361 " distance=2.03 Simple disulfide: pdb=" SG CYS B 379 " - pdb=" SG CYS B 432 " distance=2.03 Simple disulfide: pdb=" SG CYS B 391 " - pdb=" SG CYS B 525 " distance=2.03 Simple disulfide: pdb=" SG CYS B 480 " - pdb=" SG CYS B 488 " distance=2.03 Simple disulfide: pdb=" SG CYS B 538 " - pdb=" SG CYS B 590 " distance=2.03 Simple disulfide: pdb=" SG CYS B 617 " - pdb=" SG CYS B 649 " distance=2.03 Simple disulfide: pdb=" SG CYS B 662 " - pdb=" SG CYS B 671 " distance=2.03 Simple disulfide: pdb=" SG CYS B 738 " - pdb=" SG CYS B 760 " distance=2.03 Simple disulfide: pdb=" SG CYS B 743 " - pdb=" SG CYS B 749 " distance=2.03 Simple disulfide: pdb=" SG CYS B1032 " - pdb=" SG CYS B1043 " distance=2.03 Simple disulfide: pdb=" SG CYS B1082 " - pdb=" SG CYS B1126 " distance=2.03 Simple disulfide: pdb=" SG CYS C 131 " - pdb=" SG CYS C 166 " distance=2.03 Simple disulfide: pdb=" SG CYS C 291 " - pdb=" SG CYS C 301 " distance=2.03 Simple disulfide: pdb=" SG CYS C 336 " - pdb=" SG CYS C 361 " distance=2.03 Simple disulfide: pdb=" SG CYS C 379 " - pdb=" SG CYS C 432 " distance=2.03 Simple disulfide: pdb=" SG CYS C 391 " - pdb=" SG CYS C 525 " distance=2.03 Simple disulfide: pdb=" SG CYS C 480 " - pdb=" SG CYS C 488 " distance=2.03 Simple disulfide: pdb=" SG CYS C 538 " - pdb=" SG CYS C 590 " distance=2.03 Simple disulfide: pdb=" SG CYS C 617 " - pdb=" SG CYS C 649 " distance=2.03 Simple disulfide: pdb=" SG CYS C 662 " - pdb=" SG CYS C 671 " distance=2.03 Simple disulfide: pdb=" SG CYS C 738 " - pdb=" SG CYS C 760 " distance=2.03 Simple disulfide: pdb=" SG CYS C 743 " - pdb=" SG CYS C 749 " distance=2.03 Simple disulfide: pdb=" SG CYS C1032 " - pdb=" SG CYS C1043 " distance=2.03 Simple disulfide: pdb=" SG CYS C1082 " - pdb=" SG CYS C1126 " distance=2.03 Simple disulfide: pdb=" SG CYS D 22 " - pdb=" SG CYS D 95 " distance=2.03 Simple disulfide: pdb=" SG CYS E 22 " - pdb=" SG CYS E 95 " distance=2.03 Simple disulfide: pdb=" SG CYS F 160 " - pdb=" SG CYS F 234 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Links applied NAG-ASN " NAG A1301 " - " ASN A 61 " " NAG A1302 " - " ASN A 165 " " NAG A1303 " - " ASN A 234 " " NAG A1304 " - " ASN A 282 " " NAG A1305 " - " ASN A 331 " " NAG A1306 " - " ASN A 343 " " NAG A1307 " - " ASN A 709 " " NAG A1308 " - " ASN A 717 " " NAG A1309 " - " ASN A 801 " " NAG A1310 " - " ASN A1074 " " NAG A1311 " - " ASN A1098 " " NAG A1312 " - " ASN A1134 " " NAG A1313 " - " ASN A 616 " " NAG A1314 " - " ASN A 122 " " NAG B1301 " - " ASN B 61 " " NAG B1302 " - " ASN B 165 " " NAG B1303 " - " ASN B 234 " " NAG B1304 " - " ASN B 282 " " NAG B1305 " - " ASN B 331 " " NAG B1306 " - " ASN B 343 " " NAG B1307 " - " ASN B 709 " " NAG B1308 " - " ASN B 717 " " NAG B1309 " - " ASN B 801 " " NAG B1310 " - " ASN B1074 " " NAG B1311 " - " ASN B1098 " " NAG B1312 " - " ASN B1134 " " NAG B1313 " - " ASN B 616 " " NAG C1301 " - " ASN C 122 " " NAG C1302 " - " ASN C 165 " " NAG C1303 " - " ASN C 234 " " NAG C1304 " - " ASN C 282 " " NAG C1305 " - " ASN C 331 " " NAG C1306 " - " ASN C 343 " " NAG C1307 " - " ASN C 709 " " NAG C1308 " - " ASN C 717 " " NAG C1309 " - " ASN C 801 " " NAG C1310 " - " ASN C1074 " " NAG C1311 " - " ASN C1098 " " NAG C1312 " - " ASN C1134 " " NAG C1313 " - " ASN C 616 " Time building additional restraints: 11.43 Conformation dependent library (CDL) restraints added in 5.5 seconds 6890 Ramachandran restraints generated. 3445 Oldfield, 0 Emsley, 3445 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 6548 Finding SS restraints... Secondary structure from input PDB file: 59 helices and 59 sheets defined 20.6% alpha, 18.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 3.02 Creating SS restraints... Processing helix chain 'A' and resid 294 through 304 Processing helix chain 'A' and resid 405 through 410 Processing helix chain 'A' and resid 737 through 742 removed outlier: 3.603A pdb=" N ILE A 742 " --> pdb=" O CYS A 738 " (cutoff:3.500A) Processing helix chain 'A' and resid 746 through 753 Processing helix chain 'A' and resid 754 through 756 No H-bonds generated for 'chain 'A' and resid 754 through 756' Processing helix chain 'A' and resid 758 through 782 removed outlier: 3.674A pdb=" N GLN A 762 " --> pdb=" O SER A 758 " (cutoff:3.500A) Processing helix chain 'A' and resid 816 through 823 Processing helix chain 'A' and resid 853 through 857 removed outlier: 3.525A pdb=" N GLY A 857 " --> pdb=" O LYS A 854 " (cutoff:3.500A) Processing helix chain 'A' and resid 866 through 884 Processing helix chain 'A' and resid 886 through 891 removed outlier: 4.006A pdb=" N ALA A 890 " --> pdb=" O TRP A 886 " (cutoff:3.500A) Processing helix chain 'A' and resid 897 through 910 Processing helix chain 'A' and resid 913 through 919 Processing helix chain 'A' and resid 919 through 941 removed outlier: 3.706A pdb=" N GLN A 935 " --> pdb=" O ILE A 931 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N ASP A 936 " --> pdb=" O GLY A 932 " (cutoff:3.500A) Processing helix chain 'A' and resid 945 through 965 removed outlier: 3.606A pdb=" N GLN A 949 " --> pdb=" O LEU A 945 " (cutoff:3.500A) Processing helix chain 'A' and resid 966 through 968 No H-bonds generated for 'chain 'A' and resid 966 through 968' Processing helix chain 'A' and resid 976 through 983 Processing helix chain 'A' and resid 985 through 1033 removed outlier: 3.871A pdb=" N VAL A 991 " --> pdb=" O PRO A 987 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N ARG A 995 " --> pdb=" O VAL A 991 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N LEU A 996 " --> pdb=" O GLN A 992 " (cutoff:3.500A) Processing helix chain 'A' and resid 1143 through 1147 removed outlier: 3.957A pdb=" N SER A1147 " --> pdb=" O GLU A1144 " (cutoff:3.500A) Processing helix chain 'B' and resid 294 through 303 Processing helix chain 'B' and resid 364 through 371 removed outlier: 3.808A pdb=" N VAL B 367 " --> pdb=" O ASP B 364 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N TYR B 369 " --> pdb=" O SER B 366 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASN B 370 " --> pdb=" O VAL B 367 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LEU B 371 " --> pdb=" O LEU B 368 " (cutoff:3.500A) Processing helix chain 'B' and resid 403 through 407 removed outlier: 3.643A pdb=" N GLU B 406 " --> pdb=" O ARG B 403 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N VAL B 407 " --> pdb=" O GLY B 404 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 403 through 407' Processing helix chain 'B' and resid 417 through 422 Processing helix chain 'B' and resid 502 through 506 Processing helix chain 'B' and resid 737 through 743 Processing helix chain 'B' and resid 746 through 754 Processing helix chain 'B' and resid 758 through 783 removed outlier: 3.833A pdb=" N GLN B 762 " --> pdb=" O SER B 758 " (cutoff:3.500A) Processing helix chain 'B' and resid 816 through 824 Processing helix chain 'B' and resid 848 through 855 removed outlier: 3.505A pdb=" N LYS B 854 " --> pdb=" O ILE B 850 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N PHE B 855 " --> pdb=" O CYS B 851 " (cutoff:3.500A) Processing helix chain 'B' and resid 866 through 884 Processing helix chain 'B' and resid 886 through 891 removed outlier: 3.879A pdb=" N ALA B 890 " --> pdb=" O TRP B 886 " (cutoff:3.500A) Processing helix chain 'B' and resid 897 through 908 Processing helix chain 'B' and resid 912 through 919 removed outlier: 4.321A pdb=" N LEU B 916 " --> pdb=" O THR B 912 " (cutoff:3.500A) Processing helix chain 'B' and resid 919 through 941 removed outlier: 3.688A pdb=" N GLN B 935 " --> pdb=" O ILE B 931 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP B 936 " --> pdb=" O GLY B 932 " (cutoff:3.500A) Processing helix chain 'B' and resid 945 through 965 removed outlier: 3.615A pdb=" N GLN B 949 " --> pdb=" O LEU B 945 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N VAL B 951 " --> pdb=" O LYS B 947 " (cutoff:3.500A) Processing helix chain 'B' and resid 966 through 968 No H-bonds generated for 'chain 'B' and resid 966 through 968' Processing helix chain 'B' and resid 976 through 984 Processing helix chain 'B' and resid 985 through 1033 removed outlier: 4.046A pdb=" N VAL B 991 " --> pdb=" O PRO B 987 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N ARG B 995 " --> pdb=" O VAL B 991 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N LEU B 996 " --> pdb=" O GLN B 992 " (cutoff:3.500A) Processing helix chain 'B' and resid 1143 through 1147 removed outlier: 4.116A pdb=" N SER B1147 " --> pdb=" O GLU B1144 " (cutoff:3.500A) Processing helix chain 'C' and resid 294 through 304 Processing helix chain 'C' and resid 405 through 410 removed outlier: 4.183A pdb=" N ARG C 408 " --> pdb=" O ASP C 405 " (cutoff:3.500A) Processing helix chain 'C' and resid 416 through 422 Processing helix chain 'C' and resid 737 through 743 Processing helix chain 'C' and resid 746 through 754 removed outlier: 3.799A pdb=" N LEU C 754 " --> pdb=" O SER C 750 " (cutoff:3.500A) Processing helix chain 'C' and resid 755 through 757 No H-bonds generated for 'chain 'C' and resid 755 through 757' Processing helix chain 'C' and resid 758 through 783 removed outlier: 3.620A pdb=" N GLN C 762 " --> pdb=" O SER C 758 " (cutoff:3.500A) Processing helix chain 'C' and resid 816 through 824 removed outlier: 3.525A pdb=" N LEU C 821 " --> pdb=" O PRO C 817 " (cutoff:3.500A) Processing helix chain 'C' and resid 848 through 855 removed outlier: 3.631A pdb=" N ALA C 852 " --> pdb=" O ASP C 848 " (cutoff:3.500A) Processing helix chain 'C' and resid 866 through 884 Processing helix chain 'C' and resid 886 through 891 removed outlier: 4.107A pdb=" N ALA C 890 " --> pdb=" O TRP C 886 " (cutoff:3.500A) Processing helix chain 'C' and resid 897 through 908 Processing helix chain 'C' and resid 913 through 919 Processing helix chain 'C' and resid 919 through 938 Processing helix chain 'C' and resid 945 through 965 removed outlier: 3.856A pdb=" N VAL C 951 " --> pdb=" O LYS C 947 " (cutoff:3.500A) Processing helix chain 'C' and resid 966 through 968 No H-bonds generated for 'chain 'C' and resid 966 through 968' Processing helix chain 'C' and resid 977 through 984 Processing helix chain 'C' and resid 985 through 1032 removed outlier: 4.190A pdb=" N VAL C 991 " --> pdb=" O PRO C 987 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ARG C 995 " --> pdb=" O VAL C 991 " (cutoff:3.500A) removed outlier: 4.221A pdb=" N LEU C 996 " --> pdb=" O GLN C 992 " (cutoff:3.500A) Processing helix chain 'C' and resid 1141 through 1146 Processing helix chain 'F' and resid 200 through 204 removed outlier: 3.917A pdb=" N GLY F 204 " --> pdb=" O SER F 201 " (cutoff:3.500A) Processing helix chain 'F' and resid 225 through 229 removed outlier: 3.788A pdb=" N THR F 229 " --> pdb=" O ALA F 226 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 28 through 30 Processing sheet with id=AA2, first strand: chain 'A' and resid 48 through 51 removed outlier: 4.225A pdb=" N ASP A 287 " --> pdb=" O LYS A 278 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 54 through 55 removed outlier: 3.798A pdb=" N PHE A 55 " --> pdb=" O GLN A 271 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N GLN A 271 " --> pdb=" O PHE A 55 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA3 Processing sheet with id=AA4, first strand: chain 'A' and resid 66 through 67 Processing sheet with id=AA5, first strand: chain 'A' and resid 224 through 229 removed outlier: 6.112A pdb=" N SER A 203 " --> pdb=" O PRO A 225 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N VAL A 227 " --> pdb=" O ILE A 201 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N TYR A 91 " --> pdb=" O GLY A 268 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 104 through 105 removed outlier: 3.532A pdb=" N ILE A 119 " --> pdb=" O TRP A 104 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 311 through 314 Processing sheet with id=AA8, first strand: chain 'A' and resid 355 through 358 removed outlier: 3.775A pdb=" N VAL A 512 " --> pdb=" O ASP A 398 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 361 through 362 removed outlier: 7.207A pdb=" N CYS A 361 " --> pdb=" O CYS A 525 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA9 Processing sheet with id=AB1, first strand: chain 'A' and resid 452 through 453 Processing sheet with id=AB2, first strand: chain 'A' and resid 551 through 554 removed outlier: 5.075A pdb=" N ASP A 574 " --> pdb=" O ILE A 587 " (cutoff:3.500A) removed outlier: 6.739A pdb=" N GLY A 566 " --> pdb=" O ASP A 574 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 654 through 655 removed outlier: 5.971A pdb=" N GLU A 654 " --> pdb=" O ALA A 694 " (cutoff:3.500A) removed outlier: 8.295A pdb=" N THR A 696 " --> pdb=" O GLU A 654 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N GLN A 675 " --> pdb=" O SER A 691 " (cutoff:3.500A) removed outlier: 6.672A pdb=" N ILE A 670 " --> pdb=" O ILE A 666 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'A' and resid 701 through 702 removed outlier: 5.884A pdb=" N ALA A 701 " --> pdb=" O ILE B 788 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB4 Processing sheet with id=AB5, first strand: chain 'A' and resid 711 through 719 removed outlier: 7.147A pdb=" N GLN A1071 " --> pdb=" O THR A 716 " (cutoff:3.500A) removed outlier: 6.107A pdb=" N PHE A 718 " --> pdb=" O PRO A1069 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'A' and resid 722 through 728 Processing sheet with id=AB7, first strand: chain 'A' and resid 734 through 735 Processing sheet with id=AB8, first strand: chain 'A' and resid 787 through 788 Processing sheet with id=AB9, first strand: chain 'A' and resid 1120 through 1122 removed outlier: 3.902A pdb=" N CYS A1082 " --> pdb=" O VAL A1133 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'A' and resid 1094 through 1097 Processing sheet with id=AC2, first strand: chain 'B' and resid 36 through 37 removed outlier: 7.454A pdb=" N VAL B 36 " --> pdb=" O LEU B 223 " (cutoff:3.500A) removed outlier: 9.174A pdb=" N ALA B 222 " --> pdb=" O HIS B 205 " (cutoff:3.500A) removed outlier: 6.641A pdb=" N HIS B 205 " --> pdb=" O ALA B 222 " (cutoff:3.500A) removed outlier: 6.884A pdb=" N ILE B 201 " --> pdb=" O LEU B 226 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ASN B 186 " --> pdb=" O GLU B 96 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'B' and resid 48 through 51 removed outlier: 6.912A pdb=" N LYS B 278 " --> pdb=" O THR B 286 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'B' and resid 54 through 55 removed outlier: 3.658A pdb=" N PHE B 55 " --> pdb=" O GLN B 271 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'B' and resid 66 through 67 Processing sheet with id=AC6, first strand: chain 'B' and resid 84 through 85 removed outlier: 3.838A pdb=" N VAL B 126 " --> pdb=" O SER B 172 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N PHE B 168 " --> pdb=" O VAL B 130 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'B' and resid 311 through 316 removed outlier: 7.040A pdb=" N VAL B 595 " --> pdb=" O THR B 315 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N GLY B 594 " --> pdb=" O GLN B 613 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'B' and resid 356 through 357 removed outlier: 3.615A pdb=" N ALA B 397 " --> pdb=" O LYS B 356 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N ASN B 394 " --> pdb=" O GLU B 516 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N TRP B 436 " --> pdb=" O ARG B 509 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'B' and resid 361 through 362 removed outlier: 6.673A pdb=" N CYS B 361 " --> pdb=" O CYS B 525 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC9 Processing sheet with id=AD1, first strand: chain 'B' and resid 452 through 453 Processing sheet with id=AD2, first strand: chain 'B' and resid 538 through 541 removed outlier: 3.531A pdb=" N GLY B 548 " --> pdb=" O PHE B 541 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'B' and resid 565 through 566 removed outlier: 7.135A pdb=" N PHE B 565 " --> pdb=" O PHE C 43 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD3 Processing sheet with id=AD4, first strand: chain 'B' and resid 654 through 655 removed outlier: 6.242A pdb=" N GLU B 654 " --> pdb=" O ALA B 694 " (cutoff:3.500A) removed outlier: 8.480A pdb=" N THR B 696 " --> pdb=" O GLU B 654 " (cutoff:3.500A) removed outlier: 6.580A pdb=" N ILE B 670 " --> pdb=" O ILE B 666 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'B' and resid 701 through 703 removed outlier: 6.319A pdb=" N ALA B 701 " --> pdb=" O ILE C 788 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD5 Processing sheet with id=AD6, first strand: chain 'B' and resid 711 through 719 removed outlier: 6.569A pdb=" N SER B 711 " --> pdb=" O THR B1076 " (cutoff:3.500A) removed outlier: 6.814A pdb=" N THR B1076 " --> pdb=" O SER B 711 " (cutoff:3.500A) removed outlier: 6.762A pdb=" N ALA B 713 " --> pdb=" O ASN B1074 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N ASN B1074 " --> pdb=" O ALA B 713 " (cutoff:3.500A) removed outlier: 6.292A pdb=" N GLU B1072 " --> pdb=" O PRO B 715 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'B' and resid 722 through 728 Processing sheet with id=AD8, first strand: chain 'B' and resid 733 through 735 removed outlier: 4.471A pdb=" N LYS B 733 " --> pdb=" O LEU B 861 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'B' and resid 1081 through 1082 Processing sheet with id=AE1, first strand: chain 'B' and resid 1094 through 1097 Processing sheet with id=AE2, first strand: chain 'C' and resid 27 through 30 removed outlier: 3.527A pdb=" N ALA C 27 " --> pdb=" O TRP C 64 " (cutoff:3.500A) removed outlier: 7.912A pdb=" N ASN C 61 " --> pdb=" O TYR C 269 " (cutoff:3.500A) removed outlier: 5.948A pdb=" N TYR C 269 " --> pdb=" O ASN C 61 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N VAL C 267 " --> pdb=" O THR C 63 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ALA C 263 " --> pdb=" O VAL C 67 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LEU C 187 " --> pdb=" O THR C 206 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N THR C 206 " --> pdb=" O LEU C 187 " (cutoff:3.500A) removed outlier: 5.810A pdb=" N PHE C 199 " --> pdb=" O ASP C 228 " (cutoff:3.500A) removed outlier: 4.894A pdb=" N ASP C 228 " --> pdb=" O PHE C 199 " (cutoff:3.500A) removed outlier: 6.866A pdb=" N ILE C 201 " --> pdb=" O LEU C 226 " (cutoff:3.500A) removed outlier: 6.619A pdb=" N HIS C 205 " --> pdb=" O ALA C 222 " (cutoff:3.500A) removed outlier: 8.664A pdb=" N ALA C 222 " --> pdb=" O HIS C 205 " (cutoff:3.500A) removed outlier: 7.316A pdb=" N VAL C 36 " --> pdb=" O LEU C 223 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'C' and resid 27 through 30 removed outlier: 3.527A pdb=" N ALA C 27 " --> pdb=" O TRP C 64 " (cutoff:3.500A) removed outlier: 7.912A pdb=" N ASN C 61 " --> pdb=" O TYR C 269 " (cutoff:3.500A) removed outlier: 5.948A pdb=" N TYR C 269 " --> pdb=" O ASN C 61 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N VAL C 267 " --> pdb=" O THR C 63 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ALA C 263 " --> pdb=" O VAL C 67 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'C' and resid 48 through 51 removed outlier: 4.127A pdb=" N ASP C 287 " --> pdb=" O LYS C 278 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'C' and resid 54 through 55 removed outlier: 3.700A pdb=" N PHE C 55 " --> pdb=" O GLN C 271 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N GLN C 271 " --> pdb=" O PHE C 55 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE5 Processing sheet with id=AE6, first strand: chain 'C' and resid 84 through 85 Processing sheet with id=AE7, first strand: chain 'C' and resid 135 through 140 removed outlier: 3.837A pdb=" N CYS C 136 " --> pdb=" O VAL C 159 " (cutoff:3.500A) removed outlier: 8.918A pdb=" N VAL C 159 " --> pdb=" O CYS C 136 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE7 Processing sheet with id=AE8, first strand: chain 'C' and resid 311 through 319 removed outlier: 5.260A pdb=" N ILE C 312 " --> pdb=" O THR C 599 " (cutoff:3.500A) removed outlier: 7.225A pdb=" N THR C 599 " --> pdb=" O ILE C 312 " (cutoff:3.500A) removed outlier: 5.753A pdb=" N GLN C 314 " --> pdb=" O VAL C 597 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VAL C 597 " --> pdb=" O GLN C 314 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N SER C 316 " --> pdb=" O VAL C 595 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N GLY C 594 " --> pdb=" O GLN C 613 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N GLY C 648 " --> pdb=" O THR C 645 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'C' and resid 354 through 358 removed outlier: 4.261A pdb=" N ASN C 354 " --> pdb=" O SER C 399 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N SER C 399 " --> pdb=" O ASN C 354 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N VAL C 395 " --> pdb=" O ILE C 358 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N PHE C 400 " --> pdb=" O VAL C 510 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'C' and resid 361 through 362 removed outlier: 7.033A pdb=" N CYS C 361 " --> pdb=" O CYS C 525 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF1 Processing sheet with id=AF2, first strand: chain 'C' and resid 378 through 380 removed outlier: 3.858A pdb=" N LYS C 378 " --> pdb=" O VAL C 433 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'C' and resid 538 through 539 removed outlier: 3.694A pdb=" N VAL C 539 " --> pdb=" O GLY C 550 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N THR C 553 " --> pdb=" O ASP C 586 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N VAL C 576 " --> pdb=" O LEU C 585 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'C' and resid 654 through 655 removed outlier: 6.014A pdb=" N GLU C 654 " --> pdb=" O ALA C 694 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N THR C 696 " --> pdb=" O GLU C 654 " (cutoff:3.500A) removed outlier: 6.703A pdb=" N ILE C 670 " --> pdb=" O ILE C 666 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'C' and resid 711 through 728 removed outlier: 6.697A pdb=" N SER C 711 " --> pdb=" O THR C1076 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N THR C1076 " --> pdb=" O SER C 711 " (cutoff:3.500A) removed outlier: 6.593A pdb=" N ALA C 713 " --> pdb=" O ASN C1074 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N ASN C1074 " --> pdb=" O ALA C 713 " (cutoff:3.500A) removed outlier: 6.272A pdb=" N GLU C1072 " --> pdb=" O PRO C 715 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N VAL C1068 " --> pdb=" O THR C 719 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N SER C 721 " --> pdb=" O THR C1066 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ALA C1056 " --> pdb=" O GLY C1059 " (cutoff:3.500A) removed outlier: 6.428A pdb=" N TYR C1067 " --> pdb=" O HIS C1048 " (cutoff:3.500A) removed outlier: 6.028A pdb=" N HIS C1048 " --> pdb=" O TYR C1067 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'C' and resid 733 through 735 removed outlier: 4.093A pdb=" N LYS C 733 " --> pdb=" O LEU C 861 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'C' and resid 1120 through 1125 removed outlier: 4.918A pdb=" N ALA C1087 " --> pdb=" O SER C1123 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N CYS C1082 " --> pdb=" O VAL C1133 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'C' and resid 1094 through 1097 Processing sheet with id=AF9, first strand: chain 'D' and resid 22 through 23 removed outlier: 3.547A pdb=" N CYS D 22 " --> pdb=" O LEU D 78 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N LEU D 78 " --> pdb=" O CYS D 22 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N TYR D 79 " --> pdb=" O SER D 70 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N SER D 70 " --> pdb=" O TYR D 79 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'D' and resid 35 through 37 removed outlier: 3.531A pdb=" N VAL D 37 " --> pdb=" O TYR D 94 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N ALA D 91 " --> pdb=" O VAL D 114 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N VAL D 114 " --> pdb=" O ALA D 91 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N TYR D 93 " --> pdb=" O THR D 112 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'E' and resid 22 through 23 removed outlier: 3.642A pdb=" N CYS E 22 " --> pdb=" O LEU E 78 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N LEU E 78 " --> pdb=" O CYS E 22 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N TYR E 79 " --> pdb=" O SER E 70 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N SER E 70 " --> pdb=" O TYR E 79 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'E' and resid 35 through 37 removed outlier: 3.577A pdb=" N ALA E 91 " --> pdb=" O VAL E 114 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N VAL E 114 " --> pdb=" O ALA E 91 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N TYR E 93 " --> pdb=" O THR E 112 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'F' and resid 196 through 197 removed outlier: 3.528A pdb=" N THR F 188 " --> pdb=" O TYR F 197 " (cutoff:3.500A) removed outlier: 5.539A pdb=" N TRP F 185 " --> pdb=" O ARG F 176 " (cutoff:3.500A) removed outlier: 5.733A pdb=" N ARG F 176 " --> pdb=" O TRP F 185 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N SER F 187 " --> pdb=" O TRP F 174 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA F 235 " --> pdb=" O SER F 173 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N VAL F 175 " --> pdb=" O TYR F 233 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'F' and resid 206 through 207 removed outlier: 3.816A pdb=" N THR F 207 " --> pdb=" O GLN F 220 " (cutoff:3.500A) 844 hydrogen bonds defined for protein. 2298 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: 12.04 Time building geometry restraints manager: 12.44 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 8768 1.34 - 1.46: 5270 1.46 - 1.58: 14233 1.58 - 1.70: 0 1.70 - 1.82: 170 Bond restraints: 28441 Sorted by residual: bond pdb=" CA SER B 172 " pdb=" C SER B 172 " ideal model delta sigma weight residual 1.526 1.483 0.043 1.21e-02 6.83e+03 1.27e+01 bond pdb=" C1 NAG C1310 " pdb=" O5 NAG C1310 " ideal model delta sigma weight residual 1.406 1.456 -0.050 2.00e-02 2.50e+03 6.21e+00 bond pdb=" CA ASN A 122 " pdb=" C ASN A 122 " ideal model delta sigma weight residual 1.521 1.545 -0.024 1.28e-02 6.10e+03 3.56e+00 bond pdb=" N SER B 172 " pdb=" CA SER B 172 " ideal model delta sigma weight residual 1.463 1.439 0.023 1.30e-02 5.92e+03 3.25e+00 bond pdb=" N ASN A 122 " pdb=" CA ASN A 122 " ideal model delta sigma weight residual 1.455 1.476 -0.021 1.18e-02 7.18e+03 3.19e+00 ... (remaining 28436 not shown) Histogram of bond angle deviations from ideal: 100.43 - 107.14: 940 107.14 - 113.85: 15816 113.85 - 120.57: 10450 120.57 - 127.28: 11251 127.28 - 133.99: 271 Bond angle restraints: 38728 Sorted by residual: angle pdb=" N LEU A 176 " pdb=" CA LEU A 176 " pdb=" C LEU A 176 " ideal model delta sigma weight residual 112.25 105.32 6.93 1.36e+00 5.41e-01 2.60e+01 angle pdb=" C ASN A 121 " pdb=" N ASN A 122 " pdb=" CA ASN A 122 " ideal model delta sigma weight residual 121.69 128.82 -7.13 1.85e+00 2.92e-01 1.48e+01 angle pdb=" N VAL A 171 " pdb=" CA VAL A 171 " pdb=" C VAL A 171 " ideal model delta sigma weight residual 108.17 113.31 -5.14 1.46e+00 4.69e-01 1.24e+01 angle pdb=" N LEU B 176 " pdb=" CA LEU B 176 " pdb=" C LEU B 176 " ideal model delta sigma weight residual 113.21 109.27 3.94 1.15e+00 7.56e-01 1.17e+01 angle pdb=" C GLN A 173 " pdb=" N PRO A 174 " pdb=" CA PRO A 174 " ideal model delta sigma weight residual 119.84 115.89 3.95 1.25e+00 6.40e-01 1.00e+01 ... (remaining 38723 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 23.10: 17024 23.10 - 46.20: 337 46.20 - 69.29: 49 69.29 - 92.39: 7 92.39 - 115.49: 23 Dihedral angle restraints: 17440 sinusoidal: 7254 harmonic: 10186 Sorted by residual: dihedral pdb=" CA GLN B 173 " pdb=" C GLN B 173 " pdb=" N PRO B 174 " pdb=" CA PRO B 174 " ideal model delta harmonic sigma weight residual -180.00 -151.27 -28.73 0 5.00e+00 4.00e-02 3.30e+01 dihedral pdb=" CA ASN A 121 " pdb=" C ASN A 121 " pdb=" N ASN A 122 " pdb=" CA ASN A 122 " ideal model delta harmonic sigma weight residual -180.00 -152.89 -27.11 0 5.00e+00 4.00e-02 2.94e+01 dihedral pdb=" CA PRO C 213 " pdb=" C PRO C 213 " pdb=" N GLU C 214 " pdb=" CA GLU C 214 " ideal model delta harmonic sigma weight residual -180.00 -153.03 -26.97 0 5.00e+00 4.00e-02 2.91e+01 ... (remaining 17437 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.071: 3969 0.071 - 0.141: 509 0.141 - 0.212: 9 0.212 - 0.282: 4 0.282 - 0.353: 1 Chirality restraints: 4492 Sorted by residual: chirality pdb=" C1 NAG A1305 " pdb=" ND2 ASN A 331 " pdb=" C2 NAG A1305 " pdb=" O5 NAG A1305 " both_signs ideal model delta sigma weight residual False -2.40 -2.05 -0.35 2.00e-01 2.50e+01 3.11e+00 chirality pdb=" CA ASN A 122 " pdb=" N ASN A 122 " pdb=" C ASN A 122 " pdb=" CB ASN A 122 " both_signs ideal model delta sigma weight residual False 2.51 2.75 -0.24 2.00e-01 2.50e+01 1.47e+00 chirality pdb=" C1 NAG A1314 " pdb=" ND2 ASN A 122 " pdb=" C2 NAG A1314 " pdb=" O5 NAG A1314 " both_signs ideal model delta sigma weight residual False -2.40 -2.17 -0.23 2.00e-01 2.50e+01 1.34e+00 ... (remaining 4489 not shown) Planarity restraints: 4990 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C2 NAG A1314 " 0.311 2.00e-02 2.50e+03 2.62e-01 8.57e+02 pdb=" C7 NAG A1314 " -0.082 2.00e-02 2.50e+03 pdb=" C8 NAG A1314 " 0.191 2.00e-02 2.50e+03 pdb=" N2 NAG A1314 " -0.449 2.00e-02 2.50e+03 pdb=" O7 NAG A1314 " 0.029 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA VAL B 171 " 0.014 2.00e-02 2.50e+03 2.80e-02 7.83e+00 pdb=" C VAL B 171 " -0.048 2.00e-02 2.50e+03 pdb=" O VAL B 171 " 0.018 2.00e-02 2.50e+03 pdb=" N SER B 172 " 0.016 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C GLN A 173 " 0.033 5.00e-02 4.00e+02 4.99e-02 3.99e+00 pdb=" N PRO A 174 " -0.086 5.00e-02 4.00e+02 pdb=" CA PRO A 174 " 0.024 5.00e-02 4.00e+02 pdb=" CD PRO A 174 " 0.029 5.00e-02 4.00e+02 ... (remaining 4987 not shown) Histogram of nonbonded interaction distances: 2.22 - 2.75: 2796 2.75 - 3.29: 27157 3.29 - 3.83: 45030 3.83 - 4.36: 51624 4.36 - 4.90: 90188 Nonbonded interactions: 216795 Sorted by model distance: nonbonded pdb=" O GLY B 880 " pdb=" OG SER B 884 " model vdw 2.217 2.440 nonbonded pdb=" OG1 THR C 109 " pdb=" OD2 ASP C 111 " model vdw 2.236 2.440 nonbonded pdb=" O GLY C 880 " pdb=" OG SER C 884 " model vdw 2.238 2.440 nonbonded pdb=" O THR A 393 " pdb=" OG1 THR A 523 " model vdw 2.251 2.440 nonbonded pdb=" OG1 THR B 108 " pdb=" O ASN B 234 " model vdw 2.255 2.440 ... (remaining 216790 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = (chain 'A' and (resid 26 through 177 or resid 182 through 244 or resid 262 throu \ gh 620 or resid 641 through 1147 or resid 1301 through 1313)) selection = (chain 'B' and (resid 26 through 177 or resid 182 through 244 or resid 262 throu \ gh 827 or resid 848 through 1147 or resid 1301 through 1313)) selection = (chain 'C' and (resid 26 through 620 or resid 641 through 827 or resid 848 throu \ gh 1147 or resid 1301 through 1313)) } ncs_group { reference = chain 'D' selection = chain 'E' } 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: 2.340 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.020 Extract box with map and model: 8.230 Check model and map are aligned: 0.450 Set scattering table: 0.280 Process input model: 75.260 Find NCS groups from input model: 2.170 Set up NCS constraints: 0.150 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:2.820 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 91.720 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6993 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 28441 Z= 0.168 Angle : 0.481 7.126 38728 Z= 0.253 Chirality : 0.043 0.353 4492 Planarity : 0.005 0.262 4950 Dihedral : 10.206 115.489 10760 Min Nonbonded Distance : 2.217 Molprobity Statistics. All-atom Clashscore : 6.84 Ramachandran Plot: Outliers : 0.06 % Allowed : 4.44 % Favored : 95.50 % Rotamer: Outliers : 1.96 % Allowed : 5.24 % Favored : 92.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.44 (0.12), residues: 3445 helix: 0.16 (0.20), residues: 665 sheet: -2.61 (0.17), residues: 684 loop : -3.17 (0.11), residues: 2096 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP F 185 HIS 0.002 0.000 HIS C 954 PHE 0.011 0.001 PHE E 29 TYR 0.007 0.001 TYR C 265 ARG 0.002 0.000 ARG B1014 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6890 Ramachandran restraints generated. 3445 Oldfield, 0 Emsley, 3445 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6890 Ramachandran restraints generated. 3445 Oldfield, 0 Emsley, 3445 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 818 residues out of total 3064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 59 poor density : 759 time to evaluate : 3.097 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 52 GLN cc_start: 0.7678 (tm-30) cc_final: 0.7151 (tm-30) REVERT: A 189 GLU cc_start: 0.7271 (mt-10) cc_final: 0.6924 (mt-10) REVERT: A 239 GLN cc_start: 0.7248 (mt0) cc_final: 0.6759 (mm-40) REVERT: A 377 PHE cc_start: 0.6604 (t80) cc_final: 0.6208 (t80) REVERT: A 378 LYS cc_start: 0.7318 (ptpp) cc_final: 0.6668 (ptpp) REVERT: A 401 VAL cc_start: 0.7246 (OUTLIER) cc_final: 0.6903 (t) REVERT: A 451 TYR cc_start: 0.8064 (m-10) cc_final: 0.7724 (m-80) REVERT: A 556 ASN cc_start: 0.7950 (p0) cc_final: 0.7636 (p0) REVERT: A 714 ILE cc_start: 0.8224 (mm) cc_final: 0.8010 (mt) REVERT: A 773 GLU cc_start: 0.6594 (tt0) cc_final: 0.5935 (tt0) REVERT: A 779 GLN cc_start: 0.7639 (tp40) cc_final: 0.7259 (tp40) REVERT: A 780 GLU cc_start: 0.7088 (tp30) cc_final: 0.6801 (tp30) REVERT: A 934 ILE cc_start: 0.8358 (mm) cc_final: 0.8034 (tp) REVERT: A 997 ILE cc_start: 0.7137 (mt) cc_final: 0.6887 (tt) REVERT: A 1017 GLU cc_start: 0.7233 (tm-30) cc_final: 0.6965 (tm-30) REVERT: A 1047 TYR cc_start: 0.7854 (m-10) cc_final: 0.7547 (m-80) REVERT: A 1086 LYS cc_start: 0.8028 (ptpt) cc_final: 0.7803 (mtmt) REVERT: B 129 LYS cc_start: 0.7768 (ptpt) cc_final: 0.7564 (ptpp) REVERT: B 237 ARG cc_start: 0.7139 (mtp-110) cc_final: 0.6869 (mtp-110) REVERT: B 286 THR cc_start: 0.7652 (p) cc_final: 0.6547 (t) REVERT: B 394 ASN cc_start: 0.7038 (t0) cc_final: 0.6820 (t0) REVERT: B 534 VAL cc_start: 0.8803 (p) cc_final: 0.8544 (m) REVERT: B 541 PHE cc_start: 0.6886 (p90) cc_final: 0.6512 (p90) REVERT: B 571 ASP cc_start: 0.7267 (t0) cc_final: 0.6891 (t70) REVERT: B 714 ILE cc_start: 0.8342 (mm) cc_final: 0.8056 (mt) REVERT: B 779 GLN cc_start: 0.7455 (tp40) cc_final: 0.7029 (tp40) REVERT: B 804 GLN cc_start: 0.7823 (mm-40) cc_final: 0.7558 (mm-40) REVERT: B 894 LEU cc_start: 0.8479 (mt) cc_final: 0.8244 (mt) REVERT: B 969 LYS cc_start: 0.8766 (mtmt) cc_final: 0.8518 (mtmm) REVERT: C 52 GLN cc_start: 0.7639 (tm-30) cc_final: 0.7439 (tp40) REVERT: C 104 TRP cc_start: 0.8160 (m-90) cc_final: 0.7664 (m-90) REVERT: C 121 ASN cc_start: 0.6716 (t0) cc_final: 0.5597 (t0) REVERT: C 189 GLU cc_start: 0.7456 (mt-10) cc_final: 0.7054 (mt-10) REVERT: C 236 THR cc_start: 0.8119 (p) cc_final: 0.7864 (t) REVERT: C 303 LEU cc_start: 0.8761 (mp) cc_final: 0.8469 (mt) REVERT: C 360 ASN cc_start: 0.8150 (t0) cc_final: 0.7937 (t0) REVERT: C 386 LYS cc_start: 0.7922 (pttt) cc_final: 0.7640 (pttt) REVERT: C 392 PHE cc_start: 0.7392 (m-80) cc_final: 0.7131 (m-80) REVERT: C 394 ASN cc_start: 0.7603 (p0) cc_final: 0.7348 (p0) REVERT: C 430 THR cc_start: 0.7231 (p) cc_final: 0.7010 (p) REVERT: C 509 ARG cc_start: 0.6714 (mtt180) cc_final: 0.6468 (mtt180) REVERT: C 533 LEU cc_start: 0.8107 (tp) cc_final: 0.7898 (tt) REVERT: C 556 ASN cc_start: 0.8399 (p0) cc_final: 0.8123 (p0) REVERT: C 574 ASP cc_start: 0.7841 (t70) cc_final: 0.7615 (t70) REVERT: C 660 TYR cc_start: 0.8148 (m-80) cc_final: 0.7748 (m-80) REVERT: C 733 LYS cc_start: 0.8247 (mtmt) cc_final: 0.7912 (mtpt) REVERT: C 774 GLN cc_start: 0.6711 (mm-40) cc_final: 0.6316 (mm110) REVERT: C 777 ASN cc_start: 0.6061 (m-40) cc_final: 0.5430 (m-40) REVERT: C 780 GLU cc_start: 0.7295 (pt0) cc_final: 0.7056 (pt0) REVERT: C 854 LYS cc_start: 0.8125 (tmtt) cc_final: 0.7776 (tmtt) REVERT: C 933 LYS cc_start: 0.7424 (mtpp) cc_final: 0.7116 (mtpp) REVERT: C 947 LYS cc_start: 0.8304 (mtpt) cc_final: 0.8080 (mtpt) REVERT: C 969 LYS cc_start: 0.8486 (mttp) cc_final: 0.8183 (mttp) REVERT: C 1023 ASN cc_start: 0.8031 (m-40) cc_final: 0.7754 (m-40) REVERT: F 172 MET cc_start: 0.7077 (mtp) cc_final: 0.6772 (mtm) REVERT: F 174 TRP cc_start: 0.7650 (m100) cc_final: 0.7407 (m100) REVERT: F 229 THR cc_start: 0.6979 (OUTLIER) cc_final: 0.6635 (m) REVERT: F 254 VAL cc_start: 0.7072 (OUTLIER) cc_final: 0.6863 (p) outliers start: 59 outliers final: 20 residues processed: 808 average time/residue: 0.4014 time to fit residues: 500.1886 Evaluate side-chains 635 residues out of total 3064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 612 time to evaluate : 2.933 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 171 VAL Chi-restraints excluded: chain A residue 401 VAL Chi-restraints excluded: chain A residue 588 THR Chi-restraints excluded: chain A residue 985 ASP Chi-restraints excluded: chain B residue 63 THR Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain B residue 165 ASN Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 581 THR Chi-restraints excluded: chain B residue 590 CYS Chi-restraints excluded: chain B residue 738 CYS Chi-restraints excluded: chain B residue 1129 VAL Chi-restraints excluded: chain C residue 176 LEU Chi-restraints excluded: chain C residue 361 CYS Chi-restraints excluded: chain C residue 402 ILE Chi-restraints excluded: chain C residue 510 VAL Chi-restraints excluded: chain C residue 525 CYS Chi-restraints excluded: chain D residue 44 THR Chi-restraints excluded: chain F residue 160 CYS Chi-restraints excluded: chain F residue 165 PHE Chi-restraints excluded: chain F residue 229 THR Chi-restraints excluded: chain F residue 254 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 345 random chunks: chunk 291 optimal weight: 0.6980 chunk 261 optimal weight: 0.0370 chunk 145 optimal weight: 1.9990 chunk 89 optimal weight: 2.9990 chunk 176 optimal weight: 0.3980 chunk 139 optimal weight: 0.0980 chunk 270 optimal weight: 3.9990 chunk 104 optimal weight: 0.6980 chunk 164 optimal weight: 3.9990 chunk 201 optimal weight: 2.9990 chunk 313 optimal weight: 2.9990 overall best weight: 0.3858 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 134 GLN A 205 HIS A 271 GLN ** A 409 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 474 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 613 GLN A 755 GLN A 762 GLN A 777 ASN A 804 GLN A 853 GLN A 907 ASN A 935 GLN A 965 GLN A1048 HIS ** A1135 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 23 GLN B 99 ASN B 134 GLN B 370 ASN B 409 GLN ** B 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 450 ASN B 474 GLN B 540 ASN B 580 GLN B 613 GLN B 641 ASN B 824 ASN B 853 GLN B 949 GLN ** B 955 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1002 GLN B1011 GLN B1048 HIS B1101 HIS C 409 GLN ** C 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 505 HIS C 506 GLN C 519 HIS C 613 GLN C 751 ASN ** C 978 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C1002 GLN C1005 GLN C1048 HIS C1135 ASN F 220 GLN Total number of N/Q/H flips: 42 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7064 moved from start: 0.1642 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.068 28441 Z= 0.173 Angle : 0.573 13.154 38728 Z= 0.283 Chirality : 0.052 1.404 4492 Planarity : 0.004 0.042 4950 Dihedral : 7.971 92.621 4632 Min Nonbonded Distance : 2.158 Molprobity Statistics. All-atom Clashscore : 8.37 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.37 % Favored : 94.63 % Rotamer: Outliers : 2.52 % Allowed : 11.85 % Favored : 85.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % 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: -2.66 (0.13), residues: 3445 helix: 1.18 (0.21), residues: 671 sheet: -2.02 (0.18), residues: 740 loop : -2.85 (0.12), residues: 2034 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP C 633 HIS 0.005 0.001 HIS C1088 PHE 0.034 0.001 PHE A 429 TYR 0.023 0.001 TYR C 170 ARG 0.007 0.000 ARG C 567 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6890 Ramachandran restraints generated. 3445 Oldfield, 0 Emsley, 3445 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6890 Ramachandran restraints generated. 3445 Oldfield, 0 Emsley, 3445 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 708 residues out of total 3064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 76 poor density : 632 time to evaluate : 3.118 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 52 GLN cc_start: 0.7647 (tm-30) cc_final: 0.7079 (tm-30) REVERT: A 239 GLN cc_start: 0.7211 (mt0) cc_final: 0.6777 (mm-40) REVERT: A 401 VAL cc_start: 0.7512 (OUTLIER) cc_final: 0.7125 (t) REVERT: A 451 TYR cc_start: 0.8010 (m-10) cc_final: 0.7750 (m-80) REVERT: A 461 LEU cc_start: 0.7503 (tp) cc_final: 0.7151 (tt) REVERT: A 466 ARG cc_start: 0.7832 (mtp-110) cc_final: 0.7622 (mtp85) REVERT: A 556 ASN cc_start: 0.7912 (p0) cc_final: 0.7620 (p0) REVERT: A 586 ASP cc_start: 0.6826 (OUTLIER) cc_final: 0.6577 (m-30) REVERT: A 773 GLU cc_start: 0.6514 (tt0) cc_final: 0.6065 (tt0) REVERT: A 779 GLN cc_start: 0.7641 (tp40) cc_final: 0.7372 (tp40) REVERT: A 780 GLU cc_start: 0.7176 (tp30) cc_final: 0.6820 (tp30) REVERT: A 820 ASP cc_start: 0.7180 (t70) cc_final: 0.6886 (t0) REVERT: A 934 ILE cc_start: 0.8169 (mm) cc_final: 0.7961 (tp) REVERT: A 997 ILE cc_start: 0.7291 (mt) cc_final: 0.6893 (tt) REVERT: A 1017 GLU cc_start: 0.7253 (tm-30) cc_final: 0.6952 (tm-30) REVERT: A 1047 TYR cc_start: 0.7885 (m-10) cc_final: 0.7576 (m-80) REVERT: A 1086 LYS cc_start: 0.8030 (ptpt) cc_final: 0.7823 (mtmt) REVERT: B 41 LYS cc_start: 0.8508 (mmtt) cc_final: 0.8282 (mmtm) REVERT: B 189 GLU cc_start: 0.6764 (mt-10) cc_final: 0.6426 (mt-10) REVERT: B 380 TYR cc_start: 0.6698 (m-80) cc_final: 0.6207 (m-80) REVERT: B 394 ASN cc_start: 0.7242 (t0) cc_final: 0.7009 (t0) REVERT: B 534 VAL cc_start: 0.8747 (p) cc_final: 0.8512 (m) REVERT: B 541 PHE cc_start: 0.6758 (p90) cc_final: 0.6495 (p90) REVERT: B 571 ASP cc_start: 0.7289 (t0) cc_final: 0.6950 (t70) REVERT: B 574 ASP cc_start: 0.7430 (p0) cc_final: 0.7104 (p0) REVERT: B 714 ILE cc_start: 0.8455 (mm) cc_final: 0.8132 (mt) REVERT: B 767 LEU cc_start: 0.8300 (OUTLIER) cc_final: 0.8084 (mt) REVERT: B 779 GLN cc_start: 0.7469 (tp40) cc_final: 0.7043 (tp40) REVERT: B 804 GLN cc_start: 0.7864 (mm-40) cc_final: 0.7566 (mm-40) REVERT: B 977 LEU cc_start: 0.7338 (OUTLIER) cc_final: 0.7055 (mt) REVERT: C 84 LEU cc_start: 0.7958 (mt) cc_final: 0.7696 (mp) REVERT: C 189 GLU cc_start: 0.7280 (mt-10) cc_final: 0.7066 (mt-10) REVERT: C 236 THR cc_start: 0.8229 (p) cc_final: 0.7977 (t) REVERT: C 267 VAL cc_start: 0.8075 (OUTLIER) cc_final: 0.7859 (t) REVERT: C 293 LEU cc_start: 0.7379 (tp) cc_final: 0.7114 (tt) REVERT: C 303 LEU cc_start: 0.8709 (mp) cc_final: 0.8432 (mt) REVERT: C 327 VAL cc_start: 0.7956 (m) cc_final: 0.7708 (p) REVERT: C 394 ASN cc_start: 0.7605 (p0) cc_final: 0.7276 (p0) REVERT: C 430 THR cc_start: 0.7114 (p) cc_final: 0.6900 (p) REVERT: C 509 ARG cc_start: 0.7088 (mtt180) cc_final: 0.6792 (mtt180) REVERT: C 533 LEU cc_start: 0.8092 (tp) cc_final: 0.7886 (tt) REVERT: C 556 ASN cc_start: 0.8362 (p0) cc_final: 0.8155 (p0) REVERT: C 660 TYR cc_start: 0.8225 (m-80) cc_final: 0.7981 (m-80) REVERT: C 774 GLN cc_start: 0.6868 (mm-40) cc_final: 0.6653 (mm-40) REVERT: C 819 GLU cc_start: 0.7524 (mt-10) cc_final: 0.7057 (mt-10) REVERT: C 851 CYS cc_start: 0.7837 (m) cc_final: 0.7564 (m) REVERT: C 854 LYS cc_start: 0.7985 (tmtt) cc_final: 0.7583 (tmtt) REVERT: C 902 MET cc_start: 0.7781 (mmm) cc_final: 0.7463 (mmt) REVERT: C 933 LYS cc_start: 0.7487 (mtpp) cc_final: 0.7167 (mtpp) REVERT: C 969 LYS cc_start: 0.8523 (mttp) cc_final: 0.8186 (mttp) REVERT: C 970 PHE cc_start: 0.8294 (m-80) cc_final: 0.7840 (m-10) REVERT: C 984 LEU cc_start: 0.6268 (mp) cc_final: 0.6020 (mp) REVERT: F 172 MET cc_start: 0.7300 (mtp) cc_final: 0.6924 (mtm) REVERT: F 248 TRP cc_start: 0.6354 (m100) cc_final: 0.5739 (m100) outliers start: 76 outliers final: 45 residues processed: 682 average time/residue: 0.3907 time to fit residues: 419.6016 Evaluate side-chains 635 residues out of total 3064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 50 poor density : 585 time to evaluate : 3.003 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 171 VAL Chi-restraints excluded: chain A residue 233 ILE Chi-restraints excluded: chain A residue 267 VAL Chi-restraints excluded: chain A residue 369 TYR Chi-restraints excluded: chain A residue 389 ASP Chi-restraints excluded: chain A residue 401 VAL Chi-restraints excluded: chain A residue 501 TYR Chi-restraints excluded: chain A residue 546 LEU Chi-restraints excluded: chain A residue 586 ASP Chi-restraints excluded: chain A residue 588 THR Chi-restraints excluded: chain A residue 592 PHE Chi-restraints excluded: chain A residue 985 ASP Chi-restraints excluded: chain B residue 63 THR Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain B residue 165 ASN Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 370 ASN Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 538 CYS Chi-restraints excluded: chain B residue 581 THR Chi-restraints excluded: chain B residue 599 THR Chi-restraints excluded: chain B residue 641 ASN Chi-restraints excluded: chain B residue 738 CYS Chi-restraints excluded: chain B residue 747 THR Chi-restraints excluded: chain B residue 767 LEU Chi-restraints excluded: chain B residue 949 GLN Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain B residue 1050 MET Chi-restraints excluded: chain B residue 1074 ASN Chi-restraints excluded: chain B residue 1119 ASN Chi-restraints excluded: chain B residue 1129 VAL Chi-restraints excluded: chain C residue 126 VAL Chi-restraints excluded: chain C residue 176 LEU Chi-restraints excluded: chain C residue 229 LEU Chi-restraints excluded: chain C residue 267 VAL Chi-restraints excluded: chain C residue 323 THR Chi-restraints excluded: chain C residue 354 ASN Chi-restraints excluded: chain C residue 361 CYS Chi-restraints excluded: chain C residue 390 LEU Chi-restraints excluded: chain C residue 402 ILE Chi-restraints excluded: chain C residue 510 VAL Chi-restraints excluded: chain C residue 513 LEU Chi-restraints excluded: chain C residue 525 CYS Chi-restraints excluded: chain C residue 590 CYS Chi-restraints excluded: chain C residue 856 LYS Chi-restraints excluded: chain D residue 44 THR Chi-restraints excluded: chain E residue 40 VAL Chi-restraints excluded: chain F residue 160 CYS Chi-restraints excluded: chain F residue 165 PHE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 345 random chunks: chunk 174 optimal weight: 2.9990 chunk 97 optimal weight: 1.9990 chunk 260 optimal weight: 0.9980 chunk 213 optimal weight: 3.9990 chunk 86 optimal weight: 3.9990 chunk 313 optimal weight: 0.0270 chunk 339 optimal weight: 4.9990 chunk 279 optimal weight: 0.7980 chunk 311 optimal weight: 1.9990 chunk 107 optimal weight: 0.7980 chunk 251 optimal weight: 9.9990 overall best weight: 0.9240 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 66 HIS ** A 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 409 GLN ** A 474 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 755 GLN A 777 ASN ** A1135 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 271 GLN ** B 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 505 HIS B 641 ASN B 644 GLN B 787 GLN B 824 ASN B 949 GLN ** B 955 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 965 GLN B1048 HIS ** B1101 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 540 ASN C 762 GLN C 777 ASN C 955 ASN ** C 978 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C1002 GLN C1048 HIS Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7147 moved from start: 0.2329 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.081 28441 Z= 0.252 Angle : 0.595 10.936 38728 Z= 0.298 Chirality : 0.050 0.926 4492 Planarity : 0.004 0.046 4950 Dihedral : 6.744 85.838 4629 Min Nonbonded Distance : 2.138 Molprobity Statistics. All-atom Clashscore : 9.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.36 % Favored : 93.64 % Rotamer: Outliers : 3.09 % Allowed : 12.98 % Favored : 83.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.06 % 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: -2.28 (0.14), residues: 3445 helix: 1.35 (0.21), residues: 681 sheet: -1.60 (0.18), residues: 737 loop : -2.64 (0.12), residues: 2027 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP A 436 HIS 0.006 0.001 HIS A1064 PHE 0.025 0.002 PHE A 429 TYR 0.020 0.001 TYR C 265 ARG 0.006 0.000 ARG A 188 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6890 Ramachandran restraints generated. 3445 Oldfield, 0 Emsley, 3445 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6890 Ramachandran restraints generated. 3445 Oldfield, 0 Emsley, 3445 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 708 residues out of total 3064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 93 poor density : 615 time to evaluate : 2.969 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 52 GLN cc_start: 0.7680 (tm-30) cc_final: 0.7091 (tm-30) REVERT: A 239 GLN cc_start: 0.7198 (mt0) cc_final: 0.6761 (mm-40) REVERT: A 401 VAL cc_start: 0.7901 (OUTLIER) cc_final: 0.7579 (t) REVERT: A 451 TYR cc_start: 0.8058 (m-10) cc_final: 0.7785 (m-80) REVERT: A 461 LEU cc_start: 0.7704 (tp) cc_final: 0.7398 (tt) REVERT: A 556 ASN cc_start: 0.7998 (p0) cc_final: 0.7759 (p0) REVERT: A 773 GLU cc_start: 0.6784 (tt0) cc_final: 0.6420 (tt0) REVERT: A 780 GLU cc_start: 0.7173 (tp30) cc_final: 0.6854 (tp30) REVERT: A 820 ASP cc_start: 0.7214 (t70) cc_final: 0.6962 (t0) REVERT: A 868 GLU cc_start: 0.6818 (mp0) cc_final: 0.6472 (mp0) REVERT: A 997 ILE cc_start: 0.7603 (mt) cc_final: 0.7186 (tt) REVERT: A 1014 ARG cc_start: 0.7281 (ttm-80) cc_final: 0.6958 (mtm-85) REVERT: A 1017 GLU cc_start: 0.7193 (tm-30) cc_final: 0.6912 (tm-30) REVERT: A 1047 TYR cc_start: 0.8029 (m-10) cc_final: 0.7727 (m-80) REVERT: A 1086 LYS cc_start: 0.8128 (ptpt) cc_final: 0.7901 (mtmt) REVERT: B 41 LYS cc_start: 0.8551 (mmtt) cc_final: 0.8322 (mmtm) REVERT: B 65 PHE cc_start: 0.7179 (m-80) cc_final: 0.6916 (m-80) REVERT: B 189 GLU cc_start: 0.6878 (mt-10) cc_final: 0.6398 (mt-10) REVERT: B 200 LYS cc_start: 0.7869 (mttp) cc_final: 0.7666 (mptt) REVERT: B 266 TYR cc_start: 0.7202 (m-80) cc_final: 0.6908 (m-10) REVERT: B 534 VAL cc_start: 0.8739 (p) cc_final: 0.8528 (m) REVERT: B 571 ASP cc_start: 0.7345 (t0) cc_final: 0.6976 (t70) REVERT: B 574 ASP cc_start: 0.7614 (p0) cc_final: 0.7261 (p0) REVERT: B 671 CYS cc_start: 0.5530 (m) cc_final: 0.5101 (m) REVERT: B 714 ILE cc_start: 0.8518 (mm) cc_final: 0.8218 (mt) REVERT: B 767 LEU cc_start: 0.8425 (OUTLIER) cc_final: 0.8169 (mt) REVERT: B 779 GLN cc_start: 0.7566 (tp40) cc_final: 0.7303 (tp40) REVERT: B 804 GLN cc_start: 0.7940 (mm-40) cc_final: 0.7594 (mm-40) REVERT: B 821 LEU cc_start: 0.8305 (tp) cc_final: 0.8072 (tt) REVERT: B 922 LEU cc_start: 0.7962 (tt) cc_final: 0.7761 (tp) REVERT: B 957 GLN cc_start: 0.7121 (tt0) cc_final: 0.6903 (tt0) REVERT: B 964 LYS cc_start: 0.8237 (ttpp) cc_final: 0.8032 (ttpt) REVERT: B 1101 HIS cc_start: 0.7798 (m-70) cc_final: 0.7579 (m-70) REVERT: C 84 LEU cc_start: 0.7985 (mt) cc_final: 0.7748 (mp) REVERT: C 236 THR cc_start: 0.8237 (p) cc_final: 0.7974 (t) REVERT: C 237 ARG cc_start: 0.7798 (mtp85) cc_final: 0.7481 (mtm-85) REVERT: C 267 VAL cc_start: 0.8167 (OUTLIER) cc_final: 0.7951 (t) REVERT: C 281 GLU cc_start: 0.6871 (pm20) cc_final: 0.6498 (pm20) REVERT: C 303 LEU cc_start: 0.8717 (mp) cc_final: 0.8465 (mt) REVERT: C 314 GLN cc_start: 0.7601 (mt0) cc_final: 0.7391 (mt0) REVERT: C 327 VAL cc_start: 0.7955 (m) cc_final: 0.7732 (p) REVERT: C 394 ASN cc_start: 0.7641 (p0) cc_final: 0.7284 (p0) REVERT: C 406 GLU cc_start: 0.7719 (mp0) cc_final: 0.7471 (mp0) REVERT: C 430 THR cc_start: 0.7297 (p) cc_final: 0.7078 (p) REVERT: C 509 ARG cc_start: 0.7143 (mtt180) cc_final: 0.6793 (mtt180) REVERT: C 556 ASN cc_start: 0.8428 (p0) cc_final: 0.7945 (p0) REVERT: C 558 LYS cc_start: 0.8163 (mppt) cc_final: 0.7657 (mppt) REVERT: C 788 ILE cc_start: 0.8515 (mm) cc_final: 0.8280 (mt) REVERT: C 851 CYS cc_start: 0.7800 (m) cc_final: 0.7570 (m) REVERT: C 854 LYS cc_start: 0.8081 (tmtt) cc_final: 0.7711 (tmtt) REVERT: C 933 LYS cc_start: 0.7659 (mtpp) cc_final: 0.7309 (mtmm) REVERT: C 969 LYS cc_start: 0.8519 (mttp) cc_final: 0.8181 (mttp) REVERT: C 984 LEU cc_start: 0.6306 (mp) cc_final: 0.6061 (mp) REVERT: F 172 MET cc_start: 0.7350 (mtp) cc_final: 0.7033 (mtm) REVERT: F 174 TRP cc_start: 0.7495 (m100) cc_final: 0.7106 (m100) REVERT: F 229 THR cc_start: 0.6993 (t) cc_final: 0.6650 (m) outliers start: 93 outliers final: 56 residues processed: 668 average time/residue: 0.3856 time to fit residues: 405.7009 Evaluate side-chains 641 residues out of total 3064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 59 poor density : 582 time to evaluate : 2.838 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 60 SER Chi-restraints excluded: chain A residue 233 ILE Chi-restraints excluded: chain A residue 267 VAL Chi-restraints excluded: chain A residue 319 ARG Chi-restraints excluded: chain A residue 369 TYR Chi-restraints excluded: chain A residue 389 ASP Chi-restraints excluded: chain A residue 391 CYS Chi-restraints excluded: chain A residue 401 VAL Chi-restraints excluded: chain A residue 433 VAL Chi-restraints excluded: chain A residue 501 TYR Chi-restraints excluded: chain A residue 588 THR Chi-restraints excluded: chain A residue 592 PHE Chi-restraints excluded: chain A residue 705 VAL Chi-restraints excluded: chain A residue 959 LEU Chi-restraints excluded: chain A residue 985 ASP Chi-restraints excluded: chain A residue 1077 THR Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain B residue 165 ASN Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 345 THR Chi-restraints excluded: chain B residue 360 ASN Chi-restraints excluded: chain B residue 376 THR Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 398 ASP Chi-restraints excluded: chain B residue 538 CYS Chi-restraints excluded: chain B residue 581 THR Chi-restraints excluded: chain B residue 599 THR Chi-restraints excluded: chain B residue 641 ASN Chi-restraints excluded: chain B residue 747 THR Chi-restraints excluded: chain B residue 767 LEU Chi-restraints excluded: chain B residue 787 GLN Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 1005 GLN Chi-restraints excluded: chain B residue 1050 MET Chi-restraints excluded: chain B residue 1086 LYS Chi-restraints excluded: chain B residue 1129 VAL Chi-restraints excluded: chain C residue 126 VAL Chi-restraints excluded: chain C residue 164 ASN Chi-restraints excluded: chain C residue 167 THR Chi-restraints excluded: chain C residue 229 LEU Chi-restraints excluded: chain C residue 240 THR Chi-restraints excluded: chain C residue 267 VAL Chi-restraints excluded: chain C residue 323 THR Chi-restraints excluded: chain C residue 354 ASN Chi-restraints excluded: chain C residue 361 CYS Chi-restraints excluded: chain C residue 382 VAL Chi-restraints excluded: chain C residue 390 LEU Chi-restraints excluded: chain C residue 402 ILE Chi-restraints excluded: chain C residue 510 VAL Chi-restraints excluded: chain C residue 513 LEU Chi-restraints excluded: chain C residue 525 CYS Chi-restraints excluded: chain C residue 544 ASN Chi-restraints excluded: chain C residue 693 ILE Chi-restraints excluded: chain C residue 754 LEU Chi-restraints excluded: chain C residue 856 LYS Chi-restraints excluded: chain C residue 872 GLN Chi-restraints excluded: chain D residue 44 THR Chi-restraints excluded: chain E residue 40 VAL Chi-restraints excluded: chain F residue 165 PHE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 345 random chunks: chunk 310 optimal weight: 1.9990 chunk 235 optimal weight: 0.9990 chunk 162 optimal weight: 0.5980 chunk 34 optimal weight: 2.9990 chunk 149 optimal weight: 4.9990 chunk 210 optimal weight: 1.9990 chunk 314 optimal weight: 10.0000 chunk 333 optimal weight: 4.9990 chunk 164 optimal weight: 3.9990 chunk 298 optimal weight: 0.9980 chunk 89 optimal weight: 3.9990 overall best weight: 1.3186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 474 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1005 GLN A1135 ASN B 394 ASN B 414 GLN B 641 ASN B 644 GLN B 787 GLN B 824 ASN B 913 GLN ** B 955 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1101 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1119 ASN ** C 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 613 GLN C 690 GLN C 949 GLN C 978 ASN C1048 HIS E 3 GLN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7202 moved from start: 0.2838 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.077 28441 Z= 0.326 Angle : 0.649 15.165 38728 Z= 0.323 Chirality : 0.049 0.410 4492 Planarity : 0.004 0.055 4950 Dihedral : 6.889 81.850 4623 Min Nonbonded Distance : 2.119 Molprobity Statistics. All-atom Clashscore : 9.20 Ramachandran Plot: Outliers : 0.03 % Allowed : 6.97 % Favored : 93.00 % Rotamer: Outliers : 2.99 % Allowed : 13.94 % Favored : 83.07 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.15 % 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: -2.14 (0.14), residues: 3445 helix: 1.29 (0.21), residues: 683 sheet: -1.44 (0.18), residues: 723 loop : -2.51 (0.12), residues: 2039 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP F 248 HIS 0.007 0.001 HIS A1064 PHE 0.032 0.002 PHE B1075 TYR 0.022 0.002 TYR C 265 ARG 0.007 0.000 ARG A 188 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6890 Ramachandran restraints generated. 3445 Oldfield, 0 Emsley, 3445 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6890 Ramachandran restraints generated. 3445 Oldfield, 0 Emsley, 3445 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 690 residues out of total 3064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 90 poor density : 600 time to evaluate : 3.076 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 52 GLN cc_start: 0.7734 (tm-30) cc_final: 0.7129 (tm-30) REVERT: A 239 GLN cc_start: 0.7158 (mt0) cc_final: 0.6774 (mm-40) REVERT: A 378 LYS cc_start: 0.7061 (ptpp) cc_final: 0.6796 (ptpp) REVERT: A 501 TYR cc_start: 0.7612 (OUTLIER) cc_final: 0.6930 (m-80) REVERT: A 542 ASN cc_start: 0.7129 (t0) cc_final: 0.6745 (t0) REVERT: A 556 ASN cc_start: 0.8109 (p0) cc_final: 0.7890 (p0) REVERT: A 779 GLN cc_start: 0.7776 (tp40) cc_final: 0.7369 (tp40) REVERT: A 780 GLU cc_start: 0.7162 (tp30) cc_final: 0.6808 (tp30) REVERT: A 820 ASP cc_start: 0.7230 (t70) cc_final: 0.6964 (t0) REVERT: A 868 GLU cc_start: 0.6837 (mp0) cc_final: 0.6492 (mp0) REVERT: A 1014 ARG cc_start: 0.7232 (ttm-80) cc_final: 0.6957 (mtm-85) REVERT: A 1017 GLU cc_start: 0.7168 (tm-30) cc_final: 0.6910 (tm-30) REVERT: A 1047 TYR cc_start: 0.8136 (m-10) cc_final: 0.7888 (m-80) REVERT: A 1086 LYS cc_start: 0.8175 (ptpt) cc_final: 0.7946 (mtmt) REVERT: B 188 ARG cc_start: 0.8046 (mtm180) cc_final: 0.7784 (mtt180) REVERT: B 189 GLU cc_start: 0.6889 (mt-10) cc_final: 0.6509 (mt-10) REVERT: B 329 PHE cc_start: 0.8182 (m-80) cc_final: 0.7938 (m-80) REVERT: B 355 ARG cc_start: 0.7198 (ttm-80) cc_final: 0.6925 (ttm-80) REVERT: B 394 ASN cc_start: 0.7686 (OUTLIER) cc_final: 0.7325 (m-40) REVERT: B 571 ASP cc_start: 0.7380 (t0) cc_final: 0.7099 (t70) REVERT: B 574 ASP cc_start: 0.7583 (p0) cc_final: 0.7331 (p0) REVERT: B 767 LEU cc_start: 0.8434 (OUTLIER) cc_final: 0.8206 (mt) REVERT: B 779 GLN cc_start: 0.7627 (tp40) cc_final: 0.7391 (tp40) REVERT: B 804 GLN cc_start: 0.7963 (mm-40) cc_final: 0.7548 (mm-40) REVERT: B 821 LEU cc_start: 0.8328 (tp) cc_final: 0.8084 (tt) REVERT: B 1101 HIS cc_start: 0.7832 (m-70) cc_final: 0.7579 (m-70) REVERT: C 32 PHE cc_start: 0.8050 (m-80) cc_final: 0.7841 (m-80) REVERT: C 84 LEU cc_start: 0.8095 (mt) cc_final: 0.7877 (mp) REVERT: C 177 MET cc_start: 0.5178 (mmp) cc_final: 0.4788 (mmp) REVERT: C 185 LYS cc_start: 0.7823 (mtmt) cc_final: 0.7438 (mttt) REVERT: C 236 THR cc_start: 0.8272 (p) cc_final: 0.8018 (t) REVERT: C 237 ARG cc_start: 0.7840 (mtp85) cc_final: 0.7545 (mtm-85) REVERT: C 281 GLU cc_start: 0.6873 (pm20) cc_final: 0.6484 (pm20) REVERT: C 303 LEU cc_start: 0.8705 (mp) cc_final: 0.8425 (mt) REVERT: C 340 GLU cc_start: 0.6852 (pm20) cc_final: 0.6565 (pm20) REVERT: C 394 ASN cc_start: 0.7728 (p0) cc_final: 0.7492 (p0) REVERT: C 406 GLU cc_start: 0.7817 (mp0) cc_final: 0.7552 (mp0) REVERT: C 430 THR cc_start: 0.7405 (p) cc_final: 0.7181 (p) REVERT: C 509 ARG cc_start: 0.7143 (mtt180) cc_final: 0.6806 (mtt180) REVERT: C 556 ASN cc_start: 0.8396 (p0) cc_final: 0.7942 (p0) REVERT: C 558 LYS cc_start: 0.8205 (mppt) cc_final: 0.7688 (mppt) REVERT: C 592 PHE cc_start: 0.8273 (p90) cc_final: 0.7982 (p90) REVERT: C 619 GLU cc_start: 0.6975 (pm20) cc_final: 0.6770 (pm20) REVERT: C 776 LYS cc_start: 0.8132 (ttpt) cc_final: 0.7733 (ttmm) REVERT: C 788 ILE cc_start: 0.8528 (mm) cc_final: 0.8276 (mt) REVERT: C 824 ASN cc_start: 0.8147 (m-40) cc_final: 0.7860 (m-40) REVERT: C 854 LYS cc_start: 0.8097 (tmtt) cc_final: 0.7723 (tmtt) REVERT: C 933 LYS cc_start: 0.7767 (mtpp) cc_final: 0.7433 (mtpp) REVERT: C 969 LYS cc_start: 0.8509 (mttp) cc_final: 0.8280 (mttp) REVERT: C 970 PHE cc_start: 0.8370 (m-80) cc_final: 0.8088 (m-10) REVERT: F 172 MET cc_start: 0.7344 (mtp) cc_final: 0.7023 (mtm) REVERT: F 174 TRP cc_start: 0.7526 (m100) cc_final: 0.7153 (m100) REVERT: F 229 THR cc_start: 0.6967 (t) cc_final: 0.6631 (m) outliers start: 90 outliers final: 60 residues processed: 650 average time/residue: 0.3959 time to fit residues: 403.5621 Evaluate side-chains 649 residues out of total 3064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 63 poor density : 586 time to evaluate : 3.142 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 60 SER Chi-restraints excluded: chain A residue 223 LEU Chi-restraints excluded: chain A residue 233 ILE Chi-restraints excluded: chain A residue 267 VAL Chi-restraints excluded: chain A residue 319 ARG Chi-restraints excluded: chain A residue 369 TYR Chi-restraints excluded: chain A residue 389 ASP Chi-restraints excluded: chain A residue 391 CYS Chi-restraints excluded: chain A residue 400 PHE Chi-restraints excluded: chain A residue 433 VAL Chi-restraints excluded: chain A residue 434 ILE Chi-restraints excluded: chain A residue 501 TYR Chi-restraints excluded: chain A residue 534 VAL Chi-restraints excluded: chain A residue 588 THR Chi-restraints excluded: chain A residue 705 VAL Chi-restraints excluded: chain A residue 959 LEU Chi-restraints excluded: chain A residue 985 ASP Chi-restraints excluded: chain A residue 1077 THR Chi-restraints excluded: chain A residue 1132 ILE Chi-restraints excluded: chain A residue 1135 ASN Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain B residue 136 CYS Chi-restraints excluded: chain B residue 165 ASN Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 345 THR Chi-restraints excluded: chain B residue 360 ASN Chi-restraints excluded: chain B residue 378 LYS Chi-restraints excluded: chain B residue 394 ASN Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 398 ASP Chi-restraints excluded: chain B residue 538 CYS Chi-restraints excluded: chain B residue 581 THR Chi-restraints excluded: chain B residue 599 THR Chi-restraints excluded: chain B residue 747 THR Chi-restraints excluded: chain B residue 767 LEU Chi-restraints excluded: chain B residue 791 THR Chi-restraints excluded: chain B residue 916 LEU Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 1005 GLN Chi-restraints excluded: chain B residue 1074 ASN Chi-restraints excluded: chain B residue 1086 LYS Chi-restraints excluded: chain B residue 1134 ASN Chi-restraints excluded: chain C residue 126 VAL Chi-restraints excluded: chain C residue 128 ILE Chi-restraints excluded: chain C residue 167 THR Chi-restraints excluded: chain C residue 240 THR Chi-restraints excluded: chain C residue 284 THR Chi-restraints excluded: chain C residue 318 PHE Chi-restraints excluded: chain C residue 323 THR Chi-restraints excluded: chain C residue 361 CYS Chi-restraints excluded: chain C residue 382 VAL Chi-restraints excluded: chain C residue 402 ILE Chi-restraints excluded: chain C residue 510 VAL Chi-restraints excluded: chain C residue 513 LEU Chi-restraints excluded: chain C residue 525 CYS Chi-restraints excluded: chain C residue 693 ILE Chi-restraints excluded: chain C residue 754 LEU Chi-restraints excluded: chain C residue 856 LYS Chi-restraints excluded: chain C residue 872 GLN Chi-restraints excluded: chain D residue 44 THR Chi-restraints excluded: chain E residue 5 VAL Chi-restraints excluded: chain E residue 40 VAL Chi-restraints excluded: chain F residue 165 PHE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 345 random chunks: chunk 277 optimal weight: 0.3980 chunk 189 optimal weight: 2.9990 chunk 4 optimal weight: 0.8980 chunk 248 optimal weight: 9.9990 chunk 137 optimal weight: 0.0020 chunk 284 optimal weight: 0.6980 chunk 230 optimal weight: 1.9990 chunk 0 optimal weight: 30.0000 chunk 170 optimal weight: 0.9990 chunk 299 optimal weight: 0.5980 chunk 84 optimal weight: 0.4980 overall best weight: 0.4388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 474 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 762 GLN B 394 ASN B 414 GLN ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 564 GLN ** B 955 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1101 HIS B1119 ASN ** C 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 613 GLN C 690 GLN C 907 ASN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7168 moved from start: 0.2920 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.081 28441 Z= 0.173 Angle : 0.574 15.023 38728 Z= 0.286 Chirality : 0.047 0.420 4492 Planarity : 0.004 0.048 4950 Dihedral : 7.106 118.687 4621 Min Nonbonded Distance : 2.151 Molprobity Statistics. All-atom Clashscore : 9.14 Ramachandran Plot: Outliers : 0.03 % Allowed : 6.07 % Favored : 93.90 % Rotamer: Outliers : 3.09 % Allowed : 15.17 % Favored : 81.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.12 % 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: -1.94 (0.14), residues: 3445 helix: 1.56 (0.21), residues: 677 sheet: -1.35 (0.18), residues: 744 loop : -2.40 (0.13), residues: 2024 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP A 353 HIS 0.005 0.001 HIS B 519 PHE 0.025 0.001 PHE A 392 TYR 0.018 0.001 TYR C 655 ARG 0.007 0.000 ARG A 457 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6890 Ramachandran restraints generated. 3445 Oldfield, 0 Emsley, 3445 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6890 Ramachandran restraints generated. 3445 Oldfield, 0 Emsley, 3445 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 695 residues out of total 3064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 93 poor density : 602 time to evaluate : 3.200 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 52 GLN cc_start: 0.7696 (tm-30) cc_final: 0.7138 (tm-30) REVERT: A 239 GLN cc_start: 0.7153 (mt0) cc_final: 0.6884 (mm-40) REVERT: A 378 LYS cc_start: 0.7040 (ptpp) cc_final: 0.6778 (ptpp) REVERT: A 501 TYR cc_start: 0.7618 (OUTLIER) cc_final: 0.6902 (m-80) REVERT: A 776 LYS cc_start: 0.8348 (ttpt) cc_final: 0.7912 (ttpp) REVERT: A 779 GLN cc_start: 0.7798 (tp40) cc_final: 0.7399 (tp40) REVERT: A 780 GLU cc_start: 0.7178 (tp30) cc_final: 0.6853 (tp30) REVERT: A 820 ASP cc_start: 0.7209 (t70) cc_final: 0.6943 (t0) REVERT: A 868 GLU cc_start: 0.6835 (mp0) cc_final: 0.6512 (mp0) REVERT: A 1014 ARG cc_start: 0.7237 (ttm-80) cc_final: 0.6931 (mtm-85) REVERT: A 1017 GLU cc_start: 0.7167 (tm-30) cc_final: 0.6918 (tm-30) REVERT: A 1047 TYR cc_start: 0.8080 (m-10) cc_final: 0.7873 (m-80) REVERT: A 1086 LYS cc_start: 0.8172 (ptpt) cc_final: 0.7944 (mtmt) REVERT: B 34 ARG cc_start: 0.7372 (mtp85) cc_final: 0.7155 (mtp85) REVERT: B 189 GLU cc_start: 0.6825 (mt-10) cc_final: 0.6538 (mt-10) REVERT: B 237 ARG cc_start: 0.7507 (mtp-110) cc_final: 0.7170 (mtm-85) REVERT: B 329 PHE cc_start: 0.8036 (m-80) cc_final: 0.7717 (m-80) REVERT: B 355 ARG cc_start: 0.7241 (ttm-80) cc_final: 0.7010 (ttm-80) REVERT: B 394 ASN cc_start: 0.7564 (OUTLIER) cc_final: 0.7289 (m-40) REVERT: B 571 ASP cc_start: 0.7383 (t0) cc_final: 0.7091 (t70) REVERT: B 574 ASP cc_start: 0.7541 (p0) cc_final: 0.7328 (p0) REVERT: B 655 TYR cc_start: 0.8262 (t80) cc_final: 0.7791 (t80) REVERT: B 671 CYS cc_start: 0.5608 (m) cc_final: 0.5155 (m) REVERT: B 767 LEU cc_start: 0.8364 (OUTLIER) cc_final: 0.8113 (mt) REVERT: B 779 GLN cc_start: 0.7592 (tp40) cc_final: 0.7058 (tp40) REVERT: B 804 GLN cc_start: 0.7921 (mm-40) cc_final: 0.7535 (mm-40) REVERT: B 821 LEU cc_start: 0.8347 (tp) cc_final: 0.8087 (tt) REVERT: B 1101 HIS cc_start: 0.7804 (m170) cc_final: 0.7562 (m-70) REVERT: C 84 LEU cc_start: 0.8020 (mt) cc_final: 0.7786 (mp) REVERT: C 177 MET cc_start: 0.5151 (mmp) cc_final: 0.4734 (mmp) REVERT: C 185 LYS cc_start: 0.7837 (mtmt) cc_final: 0.7436 (mttt) REVERT: C 236 THR cc_start: 0.8193 (p) cc_final: 0.7940 (t) REVERT: C 237 ARG cc_start: 0.7817 (mtp85) cc_final: 0.7526 (mtm-85) REVERT: C 281 GLU cc_start: 0.6868 (pm20) cc_final: 0.6467 (pm20) REVERT: C 286 THR cc_start: 0.8019 (p) cc_final: 0.7634 (m) REVERT: C 303 LEU cc_start: 0.8693 (mp) cc_final: 0.8413 (mt) REVERT: C 394 ASN cc_start: 0.7679 (p0) cc_final: 0.7442 (p0) REVERT: C 406 GLU cc_start: 0.7767 (mp0) cc_final: 0.7484 (mp0) REVERT: C 430 THR cc_start: 0.7352 (p) cc_final: 0.7125 (p) REVERT: C 509 ARG cc_start: 0.7089 (mtt180) cc_final: 0.6759 (mtt180) REVERT: C 556 ASN cc_start: 0.8424 (p0) cc_final: 0.8012 (p0) REVERT: C 558 LYS cc_start: 0.8175 (mppt) cc_final: 0.7673 (mppt) REVERT: C 592 PHE cc_start: 0.8321 (p90) cc_final: 0.7993 (p90) REVERT: C 711 SER cc_start: 0.8651 (p) cc_final: 0.8434 (t) REVERT: C 788 ILE cc_start: 0.8540 (mm) cc_final: 0.8230 (mt) REVERT: C 854 LYS cc_start: 0.8059 (tmtt) cc_final: 0.7704 (tmtt) REVERT: C 902 MET cc_start: 0.7608 (mmm) cc_final: 0.7397 (tpp) REVERT: C 933 LYS cc_start: 0.7777 (mtpp) cc_final: 0.7406 (mtpp) REVERT: C 969 LYS cc_start: 0.8589 (mttp) cc_final: 0.8348 (mttp) REVERT: C 1139 ASP cc_start: 0.7638 (t0) cc_final: 0.7431 (t0) REVERT: F 172 MET cc_start: 0.7343 (mtp) cc_final: 0.7007 (mtm) REVERT: F 174 TRP cc_start: 0.7505 (m100) cc_final: 0.7117 (m100) REVERT: F 229 THR cc_start: 0.7053 (t) cc_final: 0.6699 (m) REVERT: F 247 TYR cc_start: 0.5353 (OUTLIER) cc_final: 0.4895 (p90) outliers start: 93 outliers final: 63 residues processed: 659 average time/residue: 0.4005 time to fit residues: 416.4942 Evaluate side-chains 650 residues out of total 3064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 67 poor density : 583 time to evaluate : 2.802 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 60 SER Chi-restraints excluded: chain A residue 138 ASP Chi-restraints excluded: chain A residue 233 ILE Chi-restraints excluded: chain A residue 267 VAL Chi-restraints excluded: chain A residue 271 GLN Chi-restraints excluded: chain A residue 287 ASP Chi-restraints excluded: chain A residue 319 ARG Chi-restraints excluded: chain A residue 323 THR Chi-restraints excluded: chain A residue 347 PHE Chi-restraints excluded: chain A residue 369 TYR Chi-restraints excluded: chain A residue 391 CYS Chi-restraints excluded: chain A residue 400 PHE Chi-restraints excluded: chain A residue 433 VAL Chi-restraints excluded: chain A residue 434 ILE Chi-restraints excluded: chain A residue 441 LEU Chi-restraints excluded: chain A residue 501 TYR Chi-restraints excluded: chain A residue 512 VAL Chi-restraints excluded: chain A residue 588 THR Chi-restraints excluded: chain A residue 602 THR Chi-restraints excluded: chain A residue 616 ASN Chi-restraints excluded: chain A residue 743 CYS Chi-restraints excluded: chain A residue 762 GLN Chi-restraints excluded: chain A residue 959 LEU Chi-restraints excluded: chain A residue 985 ASP Chi-restraints excluded: chain A residue 1001 LEU Chi-restraints excluded: chain A residue 1132 ILE Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain B residue 165 ASN Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 345 THR Chi-restraints excluded: chain B residue 360 ASN Chi-restraints excluded: chain B residue 376 THR Chi-restraints excluded: chain B residue 394 ASN Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 398 ASP Chi-restraints excluded: chain B residue 538 CYS Chi-restraints excluded: chain B residue 581 THR Chi-restraints excluded: chain B residue 599 THR Chi-restraints excluded: chain B residue 747 THR Chi-restraints excluded: chain B residue 767 LEU Chi-restraints excluded: chain B residue 916 LEU Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 1005 GLN Chi-restraints excluded: chain B residue 1130 ILE Chi-restraints excluded: chain B residue 1134 ASN Chi-restraints excluded: chain B residue 1136 THR Chi-restraints excluded: chain C residue 126 VAL Chi-restraints excluded: chain C residue 176 LEU Chi-restraints excluded: chain C residue 318 PHE Chi-restraints excluded: chain C residue 323 THR Chi-restraints excluded: chain C residue 361 CYS Chi-restraints excluded: chain C residue 392 PHE Chi-restraints excluded: chain C residue 402 ILE Chi-restraints excluded: chain C residue 510 VAL Chi-restraints excluded: chain C residue 513 LEU Chi-restraints excluded: chain C residue 525 CYS Chi-restraints excluded: chain C residue 754 LEU Chi-restraints excluded: chain C residue 856 LYS Chi-restraints excluded: chain C residue 994 ASP Chi-restraints excluded: chain D residue 18 LEU Chi-restraints excluded: chain D residue 44 THR Chi-restraints excluded: chain E residue 5 VAL Chi-restraints excluded: chain E residue 40 VAL Chi-restraints excluded: chain E residue 115 THR Chi-restraints excluded: chain F residue 165 PHE Chi-restraints excluded: chain F residue 207 THR Chi-restraints excluded: chain F residue 247 TYR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 345 random chunks: chunk 112 optimal weight: 3.9990 chunk 300 optimal weight: 2.9990 chunk 65 optimal weight: 1.9990 chunk 195 optimal weight: 1.9990 chunk 82 optimal weight: 1.9990 chunk 333 optimal weight: 4.9990 chunk 277 optimal weight: 1.9990 chunk 154 optimal weight: 1.9990 chunk 27 optimal weight: 3.9990 chunk 110 optimal weight: 4.9990 chunk 175 optimal weight: 1.9990 overall best weight: 1.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 505 HIS A 613 GLN A 965 GLN A1135 ASN B 394 ASN ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 564 GLN B 824 ASN ** B 955 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 957 GLN B1002 GLN B1119 ASN ** C 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 239 GLN C 613 GLN C 690 GLN C 965 GLN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7270 moved from start: 0.3615 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.109 28441 Z= 0.474 Angle : 0.714 17.791 38728 Z= 0.363 Chirality : 0.052 0.414 4492 Planarity : 0.005 0.065 4950 Dihedral : 7.114 105.694 4621 Min Nonbonded Distance : 2.128 Molprobity Statistics. All-atom Clashscore : 11.17 Ramachandran Plot: Outliers : 0.03 % Allowed : 8.39 % Favored : 91.58 % Rotamer: Outliers : 3.82 % Allowed : 15.63 % Favored : 80.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.12 % 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: -2.10 (0.14), residues: 3445 helix: 1.08 (0.21), residues: 690 sheet: -1.45 (0.17), residues: 798 loop : -2.40 (0.13), residues: 1957 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP F 248 HIS 0.008 0.001 HIS C1064 PHE 0.029 0.002 PHE A 392 TYR 0.029 0.002 TYR A 451 ARG 0.006 0.001 ARG C 273 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6890 Ramachandran restraints generated. 3445 Oldfield, 0 Emsley, 3445 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6890 Ramachandran restraints generated. 3445 Oldfield, 0 Emsley, 3445 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 761 residues out of total 3064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 115 poor density : 646 time to evaluate : 3.083 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 104 TRP cc_start: 0.7905 (m-90) cc_final: 0.6641 (m-90) REVERT: A 354 ASN cc_start: 0.8301 (p0) cc_final: 0.7769 (p0) REVERT: A 377 PHE cc_start: 0.7314 (t80) cc_final: 0.6956 (t80) REVERT: A 399 SER cc_start: 0.8751 (m) cc_final: 0.8044 (p) REVERT: A 406 GLU cc_start: 0.6928 (mp0) cc_final: 0.6568 (mp0) REVERT: A 408 ARG cc_start: 0.6763 (ptm-80) cc_final: 0.6421 (ttp80) REVERT: A 501 TYR cc_start: 0.7832 (OUTLIER) cc_final: 0.7086 (m-80) REVERT: A 542 ASN cc_start: 0.7200 (t0) cc_final: 0.6806 (t0) REVERT: A 776 LYS cc_start: 0.8290 (ttpt) cc_final: 0.7912 (ttpp) REVERT: A 779 GLN cc_start: 0.7792 (tp40) cc_final: 0.7427 (tp40) REVERT: A 780 GLU cc_start: 0.7260 (tp30) cc_final: 0.6876 (tp30) REVERT: A 790 LYS cc_start: 0.7436 (mttt) cc_final: 0.7234 (mttp) REVERT: A 820 ASP cc_start: 0.7286 (t70) cc_final: 0.7029 (t0) REVERT: A 854 LYS cc_start: 0.8335 (tttp) cc_final: 0.7932 (ttmm) REVERT: A 868 GLU cc_start: 0.6870 (mp0) cc_final: 0.6513 (mp0) REVERT: A 965 GLN cc_start: 0.7957 (OUTLIER) cc_final: 0.7574 (tt0) REVERT: A 969 LYS cc_start: 0.8242 (mmtm) cc_final: 0.8017 (mmtm) REVERT: A 1017 GLU cc_start: 0.7117 (tm-30) cc_final: 0.6853 (tm-30) REVERT: A 1086 LYS cc_start: 0.8289 (ptpt) cc_final: 0.8047 (mtmt) REVERT: B 121 ASN cc_start: 0.7030 (t0) cc_final: 0.6473 (t0) REVERT: B 188 ARG cc_start: 0.8033 (mtt90) cc_final: 0.7610 (mtt180) REVERT: B 189 GLU cc_start: 0.6922 (mt-10) cc_final: 0.6622 (mt-10) REVERT: B 329 PHE cc_start: 0.8491 (m-80) cc_final: 0.8271 (m-80) REVERT: B 394 ASN cc_start: 0.7734 (OUTLIER) cc_final: 0.7503 (m110) REVERT: B 533 LEU cc_start: 0.9015 (OUTLIER) cc_final: 0.8651 (tp) REVERT: B 571 ASP cc_start: 0.7574 (t0) cc_final: 0.7181 (t70) REVERT: B 655 TYR cc_start: 0.8312 (t80) cc_final: 0.8098 (t80) REVERT: B 767 LEU cc_start: 0.8474 (OUTLIER) cc_final: 0.8269 (mt) REVERT: B 779 GLN cc_start: 0.7710 (tp40) cc_final: 0.7143 (tp40) REVERT: B 804 GLN cc_start: 0.7985 (mm-40) cc_final: 0.7217 (mm-40) REVERT: B 931 ILE cc_start: 0.8504 (mm) cc_final: 0.8130 (tp) REVERT: B 935 GLN cc_start: 0.7709 (tt0) cc_final: 0.7190 (tt0) REVERT: B 1101 HIS cc_start: 0.7882 (m170) cc_final: 0.7677 (m-70) REVERT: B 1134 ASN cc_start: 0.6367 (OUTLIER) cc_final: 0.5772 (m-40) REVERT: C 84 LEU cc_start: 0.8194 (mt) cc_final: 0.7957 (mp) REVERT: C 185 LYS cc_start: 0.8078 (mtmt) cc_final: 0.7765 (mttt) REVERT: C 188 ARG cc_start: 0.8449 (OUTLIER) cc_final: 0.8166 (mtt90) REVERT: C 189 GLU cc_start: 0.7369 (mt-10) cc_final: 0.7116 (mt-10) REVERT: C 236 THR cc_start: 0.8296 (p) cc_final: 0.8078 (t) REVERT: C 237 ARG cc_start: 0.7861 (mtp85) cc_final: 0.7439 (mtm-85) REVERT: C 281 GLU cc_start: 0.6950 (pm20) cc_final: 0.6625 (pm20) REVERT: C 362 VAL cc_start: 0.8759 (t) cc_final: 0.8527 (p) REVERT: C 406 GLU cc_start: 0.7944 (mp0) cc_final: 0.7566 (mp0) REVERT: C 509 ARG cc_start: 0.7150 (mtt180) cc_final: 0.6771 (mtt180) REVERT: C 542 ASN cc_start: 0.7126 (t0) cc_final: 0.6804 (t0) REVERT: C 556 ASN cc_start: 0.8419 (p0) cc_final: 0.8193 (p0) REVERT: C 592 PHE cc_start: 0.8411 (p90) cc_final: 0.7954 (p90) REVERT: C 711 SER cc_start: 0.8685 (p) cc_final: 0.8467 (t) REVERT: C 776 LYS cc_start: 0.7991 (ttpt) cc_final: 0.7674 (ttmm) REVERT: C 788 ILE cc_start: 0.8525 (mm) cc_final: 0.8258 (mt) REVERT: C 819 GLU cc_start: 0.7598 (mt-10) cc_final: 0.7146 (mt-10) REVERT: C 824 ASN cc_start: 0.8234 (m-40) cc_final: 0.8003 (m-40) REVERT: C 902 MET cc_start: 0.7637 (mmm) cc_final: 0.7401 (tpp) REVERT: C 933 LYS cc_start: 0.7844 (mtpp) cc_final: 0.7468 (mtpp) REVERT: C 969 LYS cc_start: 0.8563 (mttp) cc_final: 0.8332 (mttp) REVERT: C 1023 ASN cc_start: 0.8129 (m-40) cc_final: 0.7806 (m110) REVERT: C 1128 VAL cc_start: 0.8535 (m) cc_final: 0.8303 (p) REVERT: D 38 ARG cc_start: 0.6155 (mtt90) cc_final: 0.5936 (mtt90) REVERT: F 172 MET cc_start: 0.7389 (mtp) cc_final: 0.7063 (mtm) REVERT: F 174 TRP cc_start: 0.7551 (m100) cc_final: 0.7191 (m100) REVERT: F 229 THR cc_start: 0.7049 (t) cc_final: 0.6668 (m) outliers start: 115 outliers final: 80 residues processed: 707 average time/residue: 0.4033 time to fit residues: 447.0000 Evaluate side-chains 696 residues out of total 3064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 87 poor density : 609 time to evaluate : 2.370 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 48 LEU Chi-restraints excluded: chain A residue 60 SER Chi-restraints excluded: chain A residue 138 ASP Chi-restraints excluded: chain A residue 233 ILE Chi-restraints excluded: chain A residue 267 VAL Chi-restraints excluded: chain A residue 271 GLN Chi-restraints excluded: chain A residue 287 ASP Chi-restraints excluded: chain A residue 307 THR Chi-restraints excluded: chain A residue 319 ARG Chi-restraints excluded: chain A residue 323 THR Chi-restraints excluded: chain A residue 347 PHE Chi-restraints excluded: chain A residue 369 TYR Chi-restraints excluded: chain A residue 389 ASP Chi-restraints excluded: chain A residue 391 CYS Chi-restraints excluded: chain A residue 400 PHE Chi-restraints excluded: chain A residue 433 VAL Chi-restraints excluded: chain A residue 434 ILE Chi-restraints excluded: chain A residue 501 TYR Chi-restraints excluded: chain A residue 512 VAL Chi-restraints excluded: chain A residue 534 VAL Chi-restraints excluded: chain A residue 588 THR Chi-restraints excluded: chain A residue 602 THR Chi-restraints excluded: chain A residue 705 VAL Chi-restraints excluded: chain A residue 719 THR Chi-restraints excluded: chain A residue 743 CYS Chi-restraints excluded: chain A residue 965 GLN Chi-restraints excluded: chain A residue 1132 ILE Chi-restraints excluded: chain A residue 1135 ASN Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain B residue 165 ASN Chi-restraints excluded: chain B residue 318 PHE Chi-restraints excluded: chain B residue 345 THR Chi-restraints excluded: chain B residue 360 ASN Chi-restraints excluded: chain B residue 376 THR Chi-restraints excluded: chain B residue 378 LYS Chi-restraints excluded: chain B residue 394 ASN Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 398 ASP Chi-restraints excluded: chain B residue 533 LEU Chi-restraints excluded: chain B residue 538 CYS Chi-restraints excluded: chain B residue 586 ASP Chi-restraints excluded: chain B residue 599 THR Chi-restraints excluded: chain B residue 746 SER Chi-restraints excluded: chain B residue 767 LEU Chi-restraints excluded: chain B residue 791 THR Chi-restraints excluded: chain B residue 916 LEU Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 1005 GLN Chi-restraints excluded: chain B residue 1130 ILE Chi-restraints excluded: chain B residue 1134 ASN Chi-restraints excluded: chain B residue 1136 THR Chi-restraints excluded: chain C residue 97 LYS Chi-restraints excluded: chain C residue 126 VAL Chi-restraints excluded: chain C residue 128 ILE Chi-restraints excluded: chain C residue 167 THR Chi-restraints excluded: chain C residue 176 LEU Chi-restraints excluded: chain C residue 188 ARG Chi-restraints excluded: chain C residue 240 THR Chi-restraints excluded: chain C residue 284 THR Chi-restraints excluded: chain C residue 318 PHE Chi-restraints excluded: chain C residue 323 THR Chi-restraints excluded: chain C residue 361 CYS Chi-restraints excluded: chain C residue 382 VAL Chi-restraints excluded: chain C residue 390 LEU Chi-restraints excluded: chain C residue 392 PHE Chi-restraints excluded: chain C residue 510 VAL Chi-restraints excluded: chain C residue 513 LEU Chi-restraints excluded: chain C residue 553 THR Chi-restraints excluded: chain C residue 565 PHE Chi-restraints excluded: chain C residue 590 CYS Chi-restraints excluded: chain C residue 605 SER Chi-restraints excluded: chain C residue 739 THR Chi-restraints excluded: chain C residue 754 LEU Chi-restraints excluded: chain C residue 850 ILE Chi-restraints excluded: chain C residue 856 LYS Chi-restraints excluded: chain C residue 872 GLN Chi-restraints excluded: chain C residue 945 LEU Chi-restraints excluded: chain C residue 994 ASP Chi-restraints excluded: chain C residue 1122 VAL Chi-restraints excluded: chain D residue 11 LEU Chi-restraints excluded: chain D residue 20 LEU Chi-restraints excluded: chain D residue 44 THR Chi-restraints excluded: chain E residue 5 VAL Chi-restraints excluded: chain E residue 40 VAL Chi-restraints excluded: chain F residue 165 PHE Chi-restraints excluded: chain F residue 207 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 345 random chunks: chunk 321 optimal weight: 8.9990 chunk 37 optimal weight: 0.7980 chunk 190 optimal weight: 0.6980 chunk 243 optimal weight: 8.9990 chunk 188 optimal weight: 0.9980 chunk 280 optimal weight: 0.5980 chunk 186 optimal weight: 0.7980 chunk 332 optimal weight: 6.9990 chunk 208 optimal weight: 0.7980 chunk 202 optimal weight: 6.9990 chunk 153 optimal weight: 1.9990 overall best weight: 0.7380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 239 GLN ** A 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 487 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1005 GLN B 394 ASN B 422 ASN B 564 GLN ** B 955 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1002 GLN B1119 ASN ** C 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 580 GLN C 690 GLN C 949 GLN C1002 GLN D 83 ASN F 141 GLN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7223 moved from start: 0.3597 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.095 28441 Z= 0.227 Angle : 0.619 16.349 38728 Z= 0.310 Chirality : 0.047 0.383 4492 Planarity : 0.004 0.056 4950 Dihedral : 6.780 107.644 4614 Min Nonbonded Distance : 2.154 Molprobity Statistics. All-atom Clashscore : 9.93 Ramachandran Plot: Outliers : 0.03 % Allowed : 6.27 % Favored : 93.70 % Rotamer: Outliers : 3.32 % Allowed : 16.93 % Favored : 79.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.09 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.87 (0.14), residues: 3445 helix: 1.43 (0.21), residues: 681 sheet: -1.40 (0.18), residues: 775 loop : -2.25 (0.13), residues: 1989 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP A 353 HIS 0.004 0.001 HIS B 519 PHE 0.029 0.001 PHE A 392 TYR 0.031 0.001 TYR A 451 ARG 0.007 0.000 ARG A 188 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6890 Ramachandran restraints generated. 3445 Oldfield, 0 Emsley, 3445 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6890 Ramachandran restraints generated. 3445 Oldfield, 0 Emsley, 3445 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 701 residues out of total 3064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 100 poor density : 601 time to evaluate : 3.196 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 52 GLN cc_start: 0.7719 (tm-30) cc_final: 0.7149 (tm-30) REVERT: A 294 ASP cc_start: 0.6929 (OUTLIER) cc_final: 0.6656 (p0) REVERT: A 377 PHE cc_start: 0.7287 (t80) cc_final: 0.6954 (t80) REVERT: A 399 SER cc_start: 0.8701 (m) cc_final: 0.8023 (p) REVERT: A 406 GLU cc_start: 0.6868 (mp0) cc_final: 0.6493 (mp0) REVERT: A 501 TYR cc_start: 0.7779 (OUTLIER) cc_final: 0.6981 (m-80) REVERT: A 711 SER cc_start: 0.8536 (p) cc_final: 0.8255 (t) REVERT: A 776 LYS cc_start: 0.8300 (ttpt) cc_final: 0.7917 (ttpp) REVERT: A 779 GLN cc_start: 0.7813 (tp40) cc_final: 0.7423 (tp40) REVERT: A 780 GLU cc_start: 0.7281 (tp30) cc_final: 0.6918 (tp30) REVERT: A 820 ASP cc_start: 0.7234 (t70) cc_final: 0.6977 (t0) REVERT: A 854 LYS cc_start: 0.8313 (tttp) cc_final: 0.7917 (ttmm) REVERT: A 868 GLU cc_start: 0.6851 (mp0) cc_final: 0.6562 (mp0) REVERT: A 1017 GLU cc_start: 0.7133 (tm-30) cc_final: 0.6866 (tm-30) REVERT: A 1086 LYS cc_start: 0.8269 (ptpt) cc_final: 0.8013 (mtmt) REVERT: A 1135 ASN cc_start: 0.8063 (OUTLIER) cc_final: 0.7753 (m110) REVERT: B 537 LYS cc_start: 0.8218 (ttpp) cc_final: 0.7949 (ttpp) REVERT: B 571 ASP cc_start: 0.7514 (t0) cc_final: 0.7148 (t70) REVERT: B 746 SER cc_start: 0.7411 (m) cc_final: 0.7209 (t) REVERT: B 767 LEU cc_start: 0.8377 (OUTLIER) cc_final: 0.8149 (mt) REVERT: B 779 GLN cc_start: 0.7687 (tp40) cc_final: 0.7140 (tp40) REVERT: B 804 GLN cc_start: 0.7954 (mm-40) cc_final: 0.7500 (mm-40) REVERT: B 1101 HIS cc_start: 0.7851 (m170) cc_final: 0.7636 (m-70) REVERT: B 1134 ASN cc_start: 0.5958 (OUTLIER) cc_final: 0.5560 (m-40) REVERT: C 84 LEU cc_start: 0.8072 (mt) cc_final: 0.7823 (mp) REVERT: C 132 GLU cc_start: 0.6216 (OUTLIER) cc_final: 0.5763 (mp0) REVERT: C 185 LYS cc_start: 0.8031 (mtmt) cc_final: 0.7716 (mttt) REVERT: C 189 GLU cc_start: 0.7351 (mt-10) cc_final: 0.7093 (mt-10) REVERT: C 236 THR cc_start: 0.8220 (p) cc_final: 0.7980 (t) REVERT: C 237 ARG cc_start: 0.7828 (mtp85) cc_final: 0.7522 (mtm-85) REVERT: C 281 GLU cc_start: 0.6928 (pm20) cc_final: 0.6589 (pm20) REVERT: C 303 LEU cc_start: 0.8736 (mp) cc_final: 0.8472 (mt) REVERT: C 362 VAL cc_start: 0.8753 (t) cc_final: 0.8457 (p) REVERT: C 394 ASN cc_start: 0.7767 (p0) cc_final: 0.7544 (p0) REVERT: C 406 GLU cc_start: 0.7922 (mp0) cc_final: 0.7532 (mp0) REVERT: C 453 TYR cc_start: 0.7945 (p90) cc_final: 0.7502 (p90) REVERT: C 509 ARG cc_start: 0.7137 (mtt180) cc_final: 0.6766 (mtt180) REVERT: C 542 ASN cc_start: 0.7035 (t0) cc_final: 0.6755 (t0) REVERT: C 546 LEU cc_start: 0.8093 (mm) cc_final: 0.7821 (mp) REVERT: C 556 ASN cc_start: 0.8384 (p0) cc_final: 0.8177 (p0) REVERT: C 592 PHE cc_start: 0.8357 (p90) cc_final: 0.7845 (p90) REVERT: C 698 SER cc_start: 0.8580 (t) cc_final: 0.8296 (p) REVERT: C 776 LYS cc_start: 0.8095 (ttpt) cc_final: 0.7711 (ttmm) REVERT: C 788 ILE cc_start: 0.8565 (mm) cc_final: 0.8271 (mt) REVERT: C 804 GLN cc_start: 0.8068 (mm-40) cc_final: 0.7680 (mm-40) REVERT: C 819 GLU cc_start: 0.7547 (mt-10) cc_final: 0.7108 (mt-10) REVERT: C 933 LYS cc_start: 0.7710 (mtpp) cc_final: 0.7356 (mtpp) REVERT: C 969 LYS cc_start: 0.8543 (mttp) cc_final: 0.8312 (mttp) REVERT: C 995 ARG cc_start: 0.7688 (ptm160) cc_final: 0.7223 (ptm160) REVERT: C 1002 GLN cc_start: 0.7131 (tp-100) cc_final: 0.6689 (tp-100) REVERT: C 1073 LYS cc_start: 0.8361 (ptmm) cc_final: 0.8142 (ptmm) REVERT: D 77 MET cc_start: 0.4416 (ttt) cc_final: 0.4184 (ttt) REVERT: F 172 MET cc_start: 0.7339 (mtp) cc_final: 0.7053 (mtm) REVERT: F 174 TRP cc_start: 0.7502 (m100) cc_final: 0.7126 (m100) REVERT: F 229 THR cc_start: 0.7017 (t) cc_final: 0.6633 (m) outliers start: 100 outliers final: 76 residues processed: 661 average time/residue: 0.3988 time to fit residues: 413.1292 Evaluate side-chains 678 residues out of total 3064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 82 poor density : 596 time to evaluate : 2.818 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 60 SER Chi-restraints excluded: chain A residue 100 ILE Chi-restraints excluded: chain A residue 126 VAL Chi-restraints excluded: chain A residue 138 ASP Chi-restraints excluded: chain A residue 233 ILE Chi-restraints excluded: chain A residue 235 ILE Chi-restraints excluded: chain A residue 267 VAL Chi-restraints excluded: chain A residue 271 GLN Chi-restraints excluded: chain A residue 287 ASP Chi-restraints excluded: chain A residue 294 ASP Chi-restraints excluded: chain A residue 319 ARG Chi-restraints excluded: chain A residue 323 THR Chi-restraints excluded: chain A residue 347 PHE Chi-restraints excluded: chain A residue 369 TYR Chi-restraints excluded: chain A residue 391 CYS Chi-restraints excluded: chain A residue 400 PHE Chi-restraints excluded: chain A residue 433 VAL Chi-restraints excluded: chain A residue 434 ILE Chi-restraints excluded: chain A residue 462 LYS Chi-restraints excluded: chain A residue 501 TYR Chi-restraints excluded: chain A residue 512 VAL Chi-restraints excluded: chain A residue 537 LYS Chi-restraints excluded: chain A residue 586 ASP Chi-restraints excluded: chain A residue 588 THR Chi-restraints excluded: chain A residue 602 THR Chi-restraints excluded: chain A residue 616 ASN Chi-restraints excluded: chain A residue 719 THR Chi-restraints excluded: chain A residue 743 CYS Chi-restraints excluded: chain A residue 959 LEU Chi-restraints excluded: chain A residue 1132 ILE Chi-restraints excluded: chain A residue 1135 ASN Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain B residue 165 ASN Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 360 ASN Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 398 ASP Chi-restraints excluded: chain B residue 538 CYS Chi-restraints excluded: chain B residue 586 ASP Chi-restraints excluded: chain B residue 599 THR Chi-restraints excluded: chain B residue 709 ASN Chi-restraints excluded: chain B residue 767 LEU Chi-restraints excluded: chain B residue 916 LEU Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 1002 GLN Chi-restraints excluded: chain B residue 1005 GLN Chi-restraints excluded: chain B residue 1031 GLU Chi-restraints excluded: chain B residue 1038 LYS Chi-restraints excluded: chain B residue 1129 VAL Chi-restraints excluded: chain B residue 1130 ILE Chi-restraints excluded: chain B residue 1134 ASN Chi-restraints excluded: chain B residue 1136 THR Chi-restraints excluded: chain C residue 32 PHE Chi-restraints excluded: chain C residue 97 LYS Chi-restraints excluded: chain C residue 126 VAL Chi-restraints excluded: chain C residue 128 ILE Chi-restraints excluded: chain C residue 132 GLU Chi-restraints excluded: chain C residue 176 LEU Chi-restraints excluded: chain C residue 240 THR Chi-restraints excluded: chain C residue 318 PHE Chi-restraints excluded: chain C residue 323 THR Chi-restraints excluded: chain C residue 361 CYS Chi-restraints excluded: chain C residue 382 VAL Chi-restraints excluded: chain C residue 391 CYS Chi-restraints excluded: chain C residue 402 ILE Chi-restraints excluded: chain C residue 510 VAL Chi-restraints excluded: chain C residue 513 LEU Chi-restraints excluded: chain C residue 616 ASN Chi-restraints excluded: chain C residue 754 LEU Chi-restraints excluded: chain C residue 856 LYS Chi-restraints excluded: chain C residue 945 LEU Chi-restraints excluded: chain C residue 994 ASP Chi-restraints excluded: chain C residue 1122 VAL Chi-restraints excluded: chain D residue 11 LEU Chi-restraints excluded: chain D residue 18 LEU Chi-restraints excluded: chain D residue 20 LEU Chi-restraints excluded: chain D residue 44 THR Chi-restraints excluded: chain E residue 5 VAL Chi-restraints excluded: chain E residue 40 VAL Chi-restraints excluded: chain E residue 115 THR Chi-restraints excluded: chain F residue 165 PHE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 345 random chunks: chunk 205 optimal weight: 0.9990 chunk 132 optimal weight: 0.8980 chunk 198 optimal weight: 1.9990 chunk 100 optimal weight: 4.9990 chunk 65 optimal weight: 0.9980 chunk 64 optimal weight: 1.9990 chunk 211 optimal weight: 3.9990 chunk 226 optimal weight: 0.8980 chunk 164 optimal weight: 2.9990 chunk 30 optimal weight: 2.9990 chunk 261 optimal weight: 0.5980 overall best weight: 0.8782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 450 ASN ** A 487 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 965 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1005 GLN A1135 ASN B 564 GLN ** B 955 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1119 ASN ** C 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 321 GLN C 690 GLN C1002 GLN E 39 GLN F 141 GLN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7229 moved from start: 0.3728 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.084 28441 Z= 0.253 Angle : 0.628 16.160 38728 Z= 0.313 Chirality : 0.047 0.377 4492 Planarity : 0.004 0.055 4950 Dihedral : 6.642 104.828 4614 Min Nonbonded Distance : 2.140 Molprobity Statistics. All-atom Clashscore : 10.20 Ramachandran Plot: Outliers : 0.03 % Allowed : 7.34 % Favored : 92.63 % Rotamer: Outliers : 3.39 % Allowed : 17.42 % Favored : 79.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.09 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.81 (0.14), residues: 3445 helix: 1.47 (0.21), residues: 682 sheet: -1.34 (0.17), residues: 799 loop : -2.21 (0.13), residues: 1964 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP A 353 HIS 0.006 0.001 HIS B1083 PHE 0.043 0.002 PHE A 486 TYR 0.021 0.001 TYR C 265 ARG 0.012 0.000 ARG B 355 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6890 Ramachandran restraints generated. 3445 Oldfield, 0 Emsley, 3445 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6890 Ramachandran restraints generated. 3445 Oldfield, 0 Emsley, 3445 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 703 residues out of total 3064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 102 poor density : 601 time to evaluate : 3.332 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 52 GLN cc_start: 0.7712 (tm-30) cc_final: 0.7129 (tm-30) REVERT: A 220 PHE cc_start: 0.8275 (t80) cc_final: 0.8055 (t80) REVERT: A 239 GLN cc_start: 0.7140 (tm-30) cc_final: 0.6836 (tm-30) REVERT: A 294 ASP cc_start: 0.6927 (OUTLIER) cc_final: 0.6677 (p0) REVERT: A 377 PHE cc_start: 0.7306 (t80) cc_final: 0.6932 (t80) REVERT: A 399 SER cc_start: 0.8740 (m) cc_final: 0.8064 (p) REVERT: A 402 ILE cc_start: 0.8130 (OUTLIER) cc_final: 0.7827 (mm) REVERT: A 406 GLU cc_start: 0.6876 (mp0) cc_final: 0.6476 (mp0) REVERT: A 487 ASN cc_start: 0.7593 (m110) cc_final: 0.6528 (t0) REVERT: A 501 TYR cc_start: 0.7797 (OUTLIER) cc_final: 0.7004 (m-80) REVERT: A 776 LYS cc_start: 0.8317 (ttpt) cc_final: 0.7934 (ttpp) REVERT: A 779 GLN cc_start: 0.7816 (tp40) cc_final: 0.7433 (tp40) REVERT: A 780 GLU cc_start: 0.7223 (tp30) cc_final: 0.6897 (tp30) REVERT: A 820 ASP cc_start: 0.7253 (t70) cc_final: 0.6986 (t0) REVERT: A 854 LYS cc_start: 0.8318 (tttp) cc_final: 0.7940 (ttmm) REVERT: A 868 GLU cc_start: 0.6867 (mp0) cc_final: 0.6533 (mp0) REVERT: A 969 LYS cc_start: 0.8172 (mmtm) cc_final: 0.7962 (mmmt) REVERT: A 1017 GLU cc_start: 0.7138 (tm-30) cc_final: 0.6870 (tm-30) REVERT: A 1086 LYS cc_start: 0.8267 (ptpt) cc_final: 0.8023 (mtmt) REVERT: B 65 PHE cc_start: 0.7324 (m-80) cc_final: 0.6684 (m-80) REVERT: B 188 ARG cc_start: 0.8081 (mtt90) cc_final: 0.7741 (mtt180) REVERT: B 189 GLU cc_start: 0.6780 (mt-10) cc_final: 0.6535 (mt-10) REVERT: B 355 ARG cc_start: 0.7167 (ttm-80) cc_final: 0.6826 (ttm-80) REVERT: B 533 LEU cc_start: 0.8979 (OUTLIER) cc_final: 0.8676 (tp) REVERT: B 537 LYS cc_start: 0.8178 (ttpp) cc_final: 0.7943 (ttpp) REVERT: B 571 ASP cc_start: 0.7514 (t0) cc_final: 0.7177 (t70) REVERT: B 599 THR cc_start: 0.8463 (OUTLIER) cc_final: 0.8196 (p) REVERT: B 746 SER cc_start: 0.7328 (m) cc_final: 0.7120 (t) REVERT: B 767 LEU cc_start: 0.8391 (OUTLIER) cc_final: 0.8162 (mt) REVERT: B 779 GLN cc_start: 0.7687 (tp40) cc_final: 0.7131 (tp40) REVERT: B 804 GLN cc_start: 0.7960 (mm-40) cc_final: 0.7504 (mm-40) REVERT: B 1134 ASN cc_start: 0.6024 (OUTLIER) cc_final: 0.5601 (m-40) REVERT: C 84 LEU cc_start: 0.8078 (mt) cc_final: 0.7852 (mp) REVERT: C 132 GLU cc_start: 0.6290 (OUTLIER) cc_final: 0.5846 (mp0) REVERT: C 185 LYS cc_start: 0.8052 (mtmt) cc_final: 0.7554 (mttt) REVERT: C 188 ARG cc_start: 0.8331 (OUTLIER) cc_final: 0.8030 (mtt90) REVERT: C 189 GLU cc_start: 0.7357 (mt-10) cc_final: 0.7094 (mt-10) REVERT: C 236 THR cc_start: 0.8231 (p) cc_final: 0.7995 (t) REVERT: C 237 ARG cc_start: 0.7827 (mtp85) cc_final: 0.7419 (mtm-85) REVERT: C 281 GLU cc_start: 0.6852 (pm20) cc_final: 0.6466 (pm20) REVERT: C 317 ASN cc_start: 0.7622 (m-40) cc_final: 0.7385 (m-40) REVERT: C 362 VAL cc_start: 0.8751 (t) cc_final: 0.8451 (p) REVERT: C 394 ASN cc_start: 0.7863 (p0) cc_final: 0.7632 (p0) REVERT: C 406 GLU cc_start: 0.7924 (mp0) cc_final: 0.7527 (mp0) REVERT: C 509 ARG cc_start: 0.7065 (mtt180) cc_final: 0.6699 (mtt180) REVERT: C 542 ASN cc_start: 0.7042 (t0) cc_final: 0.6713 (t0) REVERT: C 546 LEU cc_start: 0.8087 (mm) cc_final: 0.7836 (mp) REVERT: C 556 ASN cc_start: 0.8375 (p0) cc_final: 0.7714 (p0) REVERT: C 558 LYS cc_start: 0.8222 (mppt) cc_final: 0.7638 (mppt) REVERT: C 592 PHE cc_start: 0.8331 (p90) cc_final: 0.7736 (p90) REVERT: C 698 SER cc_start: 0.8579 (t) cc_final: 0.8292 (p) REVERT: C 788 ILE cc_start: 0.8551 (mm) cc_final: 0.8226 (mt) REVERT: C 804 GLN cc_start: 0.8035 (mm-40) cc_final: 0.7644 (mm-40) REVERT: C 819 GLU cc_start: 0.7558 (mt-10) cc_final: 0.7119 (mt-10) REVERT: C 927 PHE cc_start: 0.8012 (t80) cc_final: 0.7743 (t80) REVERT: C 933 LYS cc_start: 0.7696 (mtpp) cc_final: 0.7323 (mtpp) REVERT: C 969 LYS cc_start: 0.8542 (mttp) cc_final: 0.8262 (mttp) REVERT: C 970 PHE cc_start: 0.8464 (m-80) cc_final: 0.8221 (m-10) REVERT: D 38 ARG cc_start: 0.6068 (mtt90) cc_final: 0.5847 (mtt90) REVERT: D 77 MET cc_start: 0.4444 (ttt) cc_final: 0.4198 (ttt) REVERT: F 172 MET cc_start: 0.7369 (mtp) cc_final: 0.7080 (mtm) REVERT: F 174 TRP cc_start: 0.7491 (m100) cc_final: 0.7099 (m100) REVERT: F 229 THR cc_start: 0.7027 (t) cc_final: 0.6659 (m) outliers start: 102 outliers final: 84 residues processed: 662 average time/residue: 0.3993 time to fit residues: 416.4598 Evaluate side-chains 687 residues out of total 3064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 93 poor density : 594 time to evaluate : 2.820 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 60 SER Chi-restraints excluded: chain A residue 126 VAL Chi-restraints excluded: chain A residue 138 ASP Chi-restraints excluded: chain A residue 233 ILE Chi-restraints excluded: chain A residue 235 ILE Chi-restraints excluded: chain A residue 267 VAL Chi-restraints excluded: chain A residue 271 GLN Chi-restraints excluded: chain A residue 287 ASP Chi-restraints excluded: chain A residue 294 ASP Chi-restraints excluded: chain A residue 319 ARG Chi-restraints excluded: chain A residue 323 THR Chi-restraints excluded: chain A residue 347 PHE Chi-restraints excluded: chain A residue 368 LEU Chi-restraints excluded: chain A residue 369 TYR Chi-restraints excluded: chain A residue 391 CYS Chi-restraints excluded: chain A residue 400 PHE Chi-restraints excluded: chain A residue 402 ILE Chi-restraints excluded: chain A residue 433 VAL Chi-restraints excluded: chain A residue 434 ILE Chi-restraints excluded: chain A residue 462 LYS Chi-restraints excluded: chain A residue 501 TYR Chi-restraints excluded: chain A residue 512 VAL Chi-restraints excluded: chain A residue 586 ASP Chi-restraints excluded: chain A residue 588 THR Chi-restraints excluded: chain A residue 602 THR Chi-restraints excluded: chain A residue 719 THR Chi-restraints excluded: chain A residue 743 CYS Chi-restraints excluded: chain A residue 959 LEU Chi-restraints excluded: chain A residue 1001 LEU Chi-restraints excluded: chain A residue 1132 ILE Chi-restraints excluded: chain A residue 1135 ASN Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain B residue 165 ASN Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 360 ASN Chi-restraints excluded: chain B residue 376 THR Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 398 ASP Chi-restraints excluded: chain B residue 533 LEU Chi-restraints excluded: chain B residue 538 CYS Chi-restraints excluded: chain B residue 586 ASP Chi-restraints excluded: chain B residue 599 THR Chi-restraints excluded: chain B residue 709 ASN Chi-restraints excluded: chain B residue 767 LEU Chi-restraints excluded: chain B residue 791 THR Chi-restraints excluded: chain B residue 916 LEU Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 1005 GLN Chi-restraints excluded: chain B residue 1031 GLU Chi-restraints excluded: chain B residue 1038 LYS Chi-restraints excluded: chain B residue 1129 VAL Chi-restraints excluded: chain B residue 1130 ILE Chi-restraints excluded: chain B residue 1134 ASN Chi-restraints excluded: chain B residue 1136 THR Chi-restraints excluded: chain C residue 97 LYS Chi-restraints excluded: chain C residue 101 ILE Chi-restraints excluded: chain C residue 126 VAL Chi-restraints excluded: chain C residue 128 ILE Chi-restraints excluded: chain C residue 132 GLU Chi-restraints excluded: chain C residue 176 LEU Chi-restraints excluded: chain C residue 188 ARG Chi-restraints excluded: chain C residue 240 THR Chi-restraints excluded: chain C residue 284 THR Chi-restraints excluded: chain C residue 318 PHE Chi-restraints excluded: chain C residue 323 THR Chi-restraints excluded: chain C residue 361 CYS Chi-restraints excluded: chain C residue 382 VAL Chi-restraints excluded: chain C residue 392 PHE Chi-restraints excluded: chain C residue 510 VAL Chi-restraints excluded: chain C residue 513 LEU Chi-restraints excluded: chain C residue 553 THR Chi-restraints excluded: chain C residue 588 THR Chi-restraints excluded: chain C residue 590 CYS Chi-restraints excluded: chain C residue 616 ASN Chi-restraints excluded: chain C residue 731 MET Chi-restraints excluded: chain C residue 754 LEU Chi-restraints excluded: chain C residue 850 ILE Chi-restraints excluded: chain C residue 856 LYS Chi-restraints excluded: chain C residue 945 LEU Chi-restraints excluded: chain C residue 994 ASP Chi-restraints excluded: chain C residue 1122 VAL Chi-restraints excluded: chain D residue 2 VAL Chi-restraints excluded: chain D residue 11 LEU Chi-restraints excluded: chain D residue 18 LEU Chi-restraints excluded: chain D residue 20 LEU Chi-restraints excluded: chain D residue 44 THR Chi-restraints excluded: chain E residue 5 VAL Chi-restraints excluded: chain E residue 11 LEU Chi-restraints excluded: chain E residue 40 VAL Chi-restraints excluded: chain E residue 115 THR Chi-restraints excluded: chain F residue 165 PHE Chi-restraints excluded: chain F residue 207 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 345 random chunks: chunk 302 optimal weight: 2.9990 chunk 318 optimal weight: 8.9990 chunk 290 optimal weight: 0.4980 chunk 309 optimal weight: 0.9990 chunk 186 optimal weight: 2.9990 chunk 134 optimal weight: 2.9990 chunk 243 optimal weight: 0.0270 chunk 95 optimal weight: 1.9990 chunk 280 optimal weight: 0.1980 chunk 293 optimal weight: 1.9990 chunk 308 optimal weight: 1.9990 overall best weight: 0.7442 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 30 ASN ** A 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 487 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 613 GLN ** A 965 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 474 GLN ** B 955 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1101 HIS B1119 ASN ** C 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 690 GLN ** C1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7222 moved from start: 0.3774 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.079 28441 Z= 0.227 Angle : 0.629 16.736 38728 Z= 0.311 Chirality : 0.047 0.372 4492 Planarity : 0.004 0.057 4950 Dihedral : 6.530 103.984 4614 Min Nonbonded Distance : 2.142 Molprobity Statistics. All-atom Clashscore : 10.27 Ramachandran Plot: Outliers : 0.03 % Allowed : 6.88 % Favored : 93.09 % Rotamer: Outliers : 3.22 % Allowed : 18.06 % Favored : 78.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.09 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.72 (0.14), residues: 3445 helix: 1.49 (0.21), residues: 690 sheet: -1.25 (0.18), residues: 787 loop : -2.17 (0.13), residues: 1968 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP A 353 HIS 0.005 0.001 HIS B 519 PHE 0.030 0.001 PHE A 392 TYR 0.033 0.001 TYR B 380 ARG 0.010 0.000 ARG B 355 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6890 Ramachandran restraints generated. 3445 Oldfield, 0 Emsley, 3445 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6890 Ramachandran restraints generated. 3445 Oldfield, 0 Emsley, 3445 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 694 residues out of total 3064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 97 poor density : 597 time to evaluate : 3.137 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 52 GLN cc_start: 0.7713 (tm-30) cc_final: 0.7134 (tm-30) REVERT: A 294 ASP cc_start: 0.6912 (OUTLIER) cc_final: 0.6646 (p0) REVERT: A 377 PHE cc_start: 0.7327 (t80) cc_final: 0.6963 (t80) REVERT: A 399 SER cc_start: 0.8793 (m) cc_final: 0.8098 (p) REVERT: A 406 GLU cc_start: 0.6862 (mp0) cc_final: 0.6473 (mp0) REVERT: A 487 ASN cc_start: 0.7659 (m110) cc_final: 0.6724 (t0) REVERT: A 501 TYR cc_start: 0.7778 (OUTLIER) cc_final: 0.6990 (m-80) REVERT: A 776 LYS cc_start: 0.8318 (ttpt) cc_final: 0.7949 (ttpp) REVERT: A 779 GLN cc_start: 0.7815 (tp40) cc_final: 0.7438 (tp40) REVERT: A 780 GLU cc_start: 0.7165 (tp30) cc_final: 0.6844 (tp30) REVERT: A 820 ASP cc_start: 0.7239 (t70) cc_final: 0.6950 (t0) REVERT: A 854 LYS cc_start: 0.8311 (tttp) cc_final: 0.7927 (ttmm) REVERT: A 856 LYS cc_start: 0.8042 (OUTLIER) cc_final: 0.7521 (mttm) REVERT: A 868 GLU cc_start: 0.6864 (mp0) cc_final: 0.6577 (mp0) REVERT: A 969 LYS cc_start: 0.8167 (mmtm) cc_final: 0.7958 (mmmt) REVERT: A 1014 ARG cc_start: 0.7314 (ttm-80) cc_final: 0.6902 (mtm-85) REVERT: A 1017 GLU cc_start: 0.7138 (tm-30) cc_final: 0.6885 (tm-30) REVERT: A 1086 LYS cc_start: 0.8263 (ptpt) cc_final: 0.8012 (mtmt) REVERT: A 1135 ASN cc_start: 0.8068 (OUTLIER) cc_final: 0.7774 (m-40) REVERT: B 65 PHE cc_start: 0.7296 (m-80) cc_final: 0.6656 (m-80) REVERT: B 188 ARG cc_start: 0.8081 (mtt90) cc_final: 0.7583 (mtt180) REVERT: B 239 GLN cc_start: 0.6872 (tm-30) cc_final: 0.6587 (tm-30) REVERT: B 355 ARG cc_start: 0.7199 (ttm-80) cc_final: 0.6916 (ttm-80) REVERT: B 533 LEU cc_start: 0.8969 (OUTLIER) cc_final: 0.8672 (tp) REVERT: B 537 LYS cc_start: 0.8157 (ttpp) cc_final: 0.7949 (ttpp) REVERT: B 571 ASP cc_start: 0.7505 (t0) cc_final: 0.7193 (t70) REVERT: B 599 THR cc_start: 0.8477 (OUTLIER) cc_final: 0.8209 (p) REVERT: B 746 SER cc_start: 0.7290 (m) cc_final: 0.7079 (t) REVERT: B 767 LEU cc_start: 0.8365 (OUTLIER) cc_final: 0.8117 (mt) REVERT: B 779 GLN cc_start: 0.7676 (tp40) cc_final: 0.7117 (tp40) REVERT: B 804 GLN cc_start: 0.7944 (mm-40) cc_final: 0.7544 (mm-40) REVERT: B 1134 ASN cc_start: 0.5857 (OUTLIER) cc_final: 0.5575 (m-40) REVERT: C 84 LEU cc_start: 0.8064 (mt) cc_final: 0.7837 (mp) REVERT: C 102 ARG cc_start: 0.7051 (mtt90) cc_final: 0.6838 (mtt-85) REVERT: C 185 LYS cc_start: 0.8048 (mtmt) cc_final: 0.7562 (mttt) REVERT: C 188 ARG cc_start: 0.8293 (OUTLIER) cc_final: 0.8077 (mtt90) REVERT: C 194 ASN cc_start: 0.8457 (t0) cc_final: 0.8232 (t0) REVERT: C 236 THR cc_start: 0.8207 (p) cc_final: 0.7977 (t) REVERT: C 237 ARG cc_start: 0.7819 (mtp85) cc_final: 0.7427 (mtm-85) REVERT: C 281 GLU cc_start: 0.6854 (pm20) cc_final: 0.6480 (pm20) REVERT: C 362 VAL cc_start: 0.8750 (t) cc_final: 0.8450 (p) REVERT: C 394 ASN cc_start: 0.7815 (p0) cc_final: 0.7614 (p0) REVERT: C 453 TYR cc_start: 0.7959 (p90) cc_final: 0.7657 (p90) REVERT: C 509 ARG cc_start: 0.7072 (mtt180) cc_final: 0.6670 (mtt180) REVERT: C 542 ASN cc_start: 0.7036 (t0) cc_final: 0.6705 (t0) REVERT: C 546 LEU cc_start: 0.8049 (mm) cc_final: 0.7798 (mp) REVERT: C 556 ASN cc_start: 0.8366 (p0) cc_final: 0.8115 (p0) REVERT: C 558 LYS cc_start: 0.8234 (mppt) cc_final: 0.8034 (mppt) REVERT: C 592 PHE cc_start: 0.8336 (p90) cc_final: 0.7704 (p90) REVERT: C 698 SER cc_start: 0.8585 (t) cc_final: 0.8315 (p) REVERT: C 788 ILE cc_start: 0.8527 (mm) cc_final: 0.8237 (mt) REVERT: C 804 GLN cc_start: 0.8006 (mm-40) cc_final: 0.7636 (mm-40) REVERT: C 933 LYS cc_start: 0.7768 (mtpp) cc_final: 0.7399 (mtpp) REVERT: C 969 LYS cc_start: 0.8533 (mttp) cc_final: 0.8271 (mttp) REVERT: C 970 PHE cc_start: 0.8438 (m-80) cc_final: 0.8218 (m-10) REVERT: C 1139 ASP cc_start: 0.7451 (p0) cc_final: 0.7039 (p0) REVERT: D 38 ARG cc_start: 0.6098 (mtt90) cc_final: 0.5794 (mtt90) REVERT: D 77 MET cc_start: 0.4449 (OUTLIER) cc_final: 0.4209 (ttt) REVERT: E 34 MET cc_start: 0.4019 (mmm) cc_final: 0.3677 (mmm) REVERT: F 172 MET cc_start: 0.7361 (mtp) cc_final: 0.7078 (mtm) REVERT: F 174 TRP cc_start: 0.7473 (m100) cc_final: 0.7084 (m100) REVERT: F 229 THR cc_start: 0.7021 (t) cc_final: 0.6654 (m) outliers start: 97 outliers final: 79 residues processed: 654 average time/residue: 0.4057 time to fit residues: 414.5672 Evaluate side-chains 681 residues out of total 3064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 89 poor density : 592 time to evaluate : 3.010 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 126 VAL Chi-restraints excluded: chain A residue 233 ILE Chi-restraints excluded: chain A residue 235 ILE Chi-restraints excluded: chain A residue 267 VAL Chi-restraints excluded: chain A residue 271 GLN Chi-restraints excluded: chain A residue 287 ASP Chi-restraints excluded: chain A residue 294 ASP Chi-restraints excluded: chain A residue 319 ARG Chi-restraints excluded: chain A residue 323 THR Chi-restraints excluded: chain A residue 368 LEU Chi-restraints excluded: chain A residue 369 TYR Chi-restraints excluded: chain A residue 391 CYS Chi-restraints excluded: chain A residue 400 PHE Chi-restraints excluded: chain A residue 433 VAL Chi-restraints excluded: chain A residue 434 ILE Chi-restraints excluded: chain A residue 501 TYR Chi-restraints excluded: chain A residue 512 VAL Chi-restraints excluded: chain A residue 586 ASP Chi-restraints excluded: chain A residue 588 THR Chi-restraints excluded: chain A residue 602 THR Chi-restraints excluded: chain A residue 719 THR Chi-restraints excluded: chain A residue 743 CYS Chi-restraints excluded: chain A residue 856 LYS Chi-restraints excluded: chain A residue 959 LEU Chi-restraints excluded: chain A residue 1001 LEU Chi-restraints excluded: chain A residue 1132 ILE Chi-restraints excluded: chain A residue 1135 ASN Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain B residue 165 ASN Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 360 ASN Chi-restraints excluded: chain B residue 376 THR Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 398 ASP Chi-restraints excluded: chain B residue 533 LEU Chi-restraints excluded: chain B residue 538 CYS Chi-restraints excluded: chain B residue 586 ASP Chi-restraints excluded: chain B residue 599 THR Chi-restraints excluded: chain B residue 709 ASN Chi-restraints excluded: chain B residue 735 SER Chi-restraints excluded: chain B residue 767 LEU Chi-restraints excluded: chain B residue 791 THR Chi-restraints excluded: chain B residue 916 LEU Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 1005 GLN Chi-restraints excluded: chain B residue 1031 GLU Chi-restraints excluded: chain B residue 1129 VAL Chi-restraints excluded: chain B residue 1130 ILE Chi-restraints excluded: chain B residue 1134 ASN Chi-restraints excluded: chain B residue 1136 THR Chi-restraints excluded: chain C residue 97 LYS Chi-restraints excluded: chain C residue 126 VAL Chi-restraints excluded: chain C residue 128 ILE Chi-restraints excluded: chain C residue 176 LEU Chi-restraints excluded: chain C residue 188 ARG Chi-restraints excluded: chain C residue 240 THR Chi-restraints excluded: chain C residue 318 PHE Chi-restraints excluded: chain C residue 323 THR Chi-restraints excluded: chain C residue 361 CYS Chi-restraints excluded: chain C residue 382 VAL Chi-restraints excluded: chain C residue 392 PHE Chi-restraints excluded: chain C residue 402 ILE Chi-restraints excluded: chain C residue 408 ARG Chi-restraints excluded: chain C residue 510 VAL Chi-restraints excluded: chain C residue 513 LEU Chi-restraints excluded: chain C residue 553 THR Chi-restraints excluded: chain C residue 565 PHE Chi-restraints excluded: chain C residue 590 CYS Chi-restraints excluded: chain C residue 616 ASN Chi-restraints excluded: chain C residue 731 MET Chi-restraints excluded: chain C residue 754 LEU Chi-restraints excluded: chain C residue 856 LYS Chi-restraints excluded: chain C residue 945 LEU Chi-restraints excluded: chain C residue 994 ASP Chi-restraints excluded: chain C residue 1122 VAL Chi-restraints excluded: chain D residue 2 VAL Chi-restraints excluded: chain D residue 11 LEU Chi-restraints excluded: chain D residue 18 LEU Chi-restraints excluded: chain D residue 20 LEU Chi-restraints excluded: chain D residue 44 THR Chi-restraints excluded: chain D residue 77 MET Chi-restraints excluded: chain E residue 5 VAL Chi-restraints excluded: chain E residue 11 LEU Chi-restraints excluded: chain E residue 40 VAL Chi-restraints excluded: chain E residue 115 THR Chi-restraints excluded: chain F residue 165 PHE Chi-restraints excluded: chain F residue 207 THR Chi-restraints excluded: chain F residue 247 TYR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 345 random chunks: chunk 203 optimal weight: 5.9990 chunk 327 optimal weight: 3.9990 chunk 199 optimal weight: 2.9990 chunk 155 optimal weight: 3.9990 chunk 227 optimal weight: 0.8980 chunk 343 optimal weight: 0.9990 chunk 316 optimal weight: 1.9990 chunk 273 optimal weight: 3.9990 chunk 28 optimal weight: 0.9990 chunk 211 optimal weight: 4.9990 chunk 167 optimal weight: 1.9990 overall best weight: 1.3788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 487 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 613 GLN ** A 965 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1135 ASN ** B 955 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1002 GLN B1119 ASN C 321 GLN C 690 GLN C 978 ASN C1002 GLN E 83 ASN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7258 moved from start: 0.4005 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.080 28441 Z= 0.349 Angle : 0.681 16.838 38728 Z= 0.338 Chirality : 0.049 0.379 4492 Planarity : 0.005 0.058 4950 Dihedral : 6.571 101.967 4614 Min Nonbonded Distance : 2.140 Molprobity Statistics. All-atom Clashscore : 11.19 Ramachandran Plot: Outliers : 0.03 % Allowed : 7.90 % Favored : 92.08 % Rotamer: Outliers : 3.45 % Allowed : 18.06 % Favored : 78.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.06 % 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: -1.81 (0.14), residues: 3445 helix: 1.35 (0.21), residues: 689 sheet: -1.31 (0.17), residues: 800 loop : -2.19 (0.13), residues: 1956 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP A 353 HIS 0.006 0.001 HIS C1064 PHE 0.049 0.002 PHE A 486 TYR 0.027 0.002 TYR C 265 ARG 0.010 0.001 ARG B 355 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6890 Ramachandran restraints generated. 3445 Oldfield, 0 Emsley, 3445 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6890 Ramachandran restraints generated. 3445 Oldfield, 0 Emsley, 3445 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 711 residues out of total 3064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 104 poor density : 607 time to evaluate : 2.893 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 33 THR cc_start: 0.8445 (p) cc_final: 0.8143 (t) REVERT: A 189 GLU cc_start: 0.7247 (mt-10) cc_final: 0.6967 (mt-10) REVERT: A 294 ASP cc_start: 0.6975 (OUTLIER) cc_final: 0.6745 (p0) REVERT: A 377 PHE cc_start: 0.7202 (t80) cc_final: 0.6819 (t80) REVERT: A 399 SER cc_start: 0.8789 (m) cc_final: 0.8072 (p) REVERT: A 406 GLU cc_start: 0.6896 (mp0) cc_final: 0.6507 (mp0) REVERT: A 487 ASN cc_start: 0.7649 (m110) cc_final: 0.6814 (t0) REVERT: A 501 TYR cc_start: 0.7797 (OUTLIER) cc_final: 0.7018 (m-80) REVERT: A 711 SER cc_start: 0.8200 (p) cc_final: 0.7868 (m) REVERT: A 776 LYS cc_start: 0.8280 (ttpt) cc_final: 0.7907 (ttpp) REVERT: A 779 GLN cc_start: 0.7820 (tp40) cc_final: 0.7437 (tp40) REVERT: A 780 GLU cc_start: 0.7293 (tp30) cc_final: 0.6988 (tp30) REVERT: A 820 ASP cc_start: 0.7271 (t70) cc_final: 0.6997 (t0) REVERT: A 854 LYS cc_start: 0.8343 (tttp) cc_final: 0.7964 (ttmm) REVERT: A 856 LYS cc_start: 0.8129 (OUTLIER) cc_final: 0.7594 (mttm) REVERT: A 868 GLU cc_start: 0.6887 (mp0) cc_final: 0.6543 (mp0) REVERT: A 969 LYS cc_start: 0.8185 (mmtm) cc_final: 0.7886 (mmtm) REVERT: A 1017 GLU cc_start: 0.7129 (tm-30) cc_final: 0.6865 (tm-30) REVERT: A 1086 LYS cc_start: 0.8286 (ptpt) cc_final: 0.8030 (mtmt) REVERT: B 121 ASN cc_start: 0.6884 (t0) cc_final: 0.6627 (t0) REVERT: B 188 ARG cc_start: 0.8078 (mtt90) cc_final: 0.7622 (mtt180) REVERT: B 239 GLN cc_start: 0.6841 (tm-30) cc_final: 0.6577 (tm-30) REVERT: B 355 ARG cc_start: 0.7197 (ttm-80) cc_final: 0.6893 (ttm-80) REVERT: B 533 LEU cc_start: 0.8998 (OUTLIER) cc_final: 0.8666 (tp) REVERT: B 537 LYS cc_start: 0.8269 (ttpp) cc_final: 0.8068 (ttpp) REVERT: B 571 ASP cc_start: 0.7546 (t0) cc_final: 0.7195 (t70) REVERT: B 599 THR cc_start: 0.8476 (OUTLIER) cc_final: 0.8202 (p) REVERT: B 746 SER cc_start: 0.7344 (m) cc_final: 0.7139 (t) REVERT: B 767 LEU cc_start: 0.8428 (OUTLIER) cc_final: 0.8205 (mt) REVERT: B 779 GLN cc_start: 0.7705 (tp40) cc_final: 0.7126 (tp40) REVERT: B 886 TRP cc_start: 0.8331 (p90) cc_final: 0.8080 (p90) REVERT: B 931 ILE cc_start: 0.8507 (mm) cc_final: 0.8157 (tp) REVERT: B 1072 GLU cc_start: 0.7761 (pm20) cc_final: 0.7488 (pm20) REVERT: B 1134 ASN cc_start: 0.6151 (OUTLIER) cc_final: 0.5780 (m-40) REVERT: C 84 LEU cc_start: 0.8120 (mt) cc_final: 0.7893 (mp) REVERT: C 185 LYS cc_start: 0.8184 (mtmt) cc_final: 0.7691 (mttt) REVERT: C 188 ARG cc_start: 0.8357 (OUTLIER) cc_final: 0.8097 (mtt90) REVERT: C 194 ASN cc_start: 0.8500 (t0) cc_final: 0.8286 (t0) REVERT: C 236 THR cc_start: 0.8253 (p) cc_final: 0.8029 (t) REVERT: C 237 ARG cc_start: 0.7843 (mtp85) cc_final: 0.7425 (mtm-85) REVERT: C 281 GLU cc_start: 0.6855 (pm20) cc_final: 0.6484 (pm20) REVERT: C 362 VAL cc_start: 0.8748 (t) cc_final: 0.8469 (p) REVERT: C 386 LYS cc_start: 0.7984 (pttm) cc_final: 0.7642 (pttm) REVERT: C 394 ASN cc_start: 0.7953 (p0) cc_final: 0.7736 (p0) REVERT: C 406 GLU cc_start: 0.7917 (mp0) cc_final: 0.7527 (mp0) REVERT: C 453 TYR cc_start: 0.7952 (p90) cc_final: 0.7684 (p90) REVERT: C 509 ARG cc_start: 0.7123 (mtt180) cc_final: 0.6730 (mtt180) REVERT: C 542 ASN cc_start: 0.7157 (t0) cc_final: 0.6923 (t0) REVERT: C 546 LEU cc_start: 0.8099 (mm) cc_final: 0.7874 (mp) REVERT: C 556 ASN cc_start: 0.8382 (p0) cc_final: 0.8130 (p0) REVERT: C 558 LYS cc_start: 0.8275 (mppt) cc_final: 0.8040 (mppt) REVERT: C 592 PHE cc_start: 0.8338 (p90) cc_final: 0.7713 (p90) REVERT: C 698 SER cc_start: 0.8581 (t) cc_final: 0.8312 (p) REVERT: C 772 VAL cc_start: 0.8467 (t) cc_final: 0.7992 (m) REVERT: C 776 LYS cc_start: 0.8068 (ttpt) cc_final: 0.7728 (ttmm) REVERT: C 788 ILE cc_start: 0.8534 (mm) cc_final: 0.8238 (mt) REVERT: C 804 GLN cc_start: 0.8039 (mm-40) cc_final: 0.7598 (mm-40) REVERT: C 933 LYS cc_start: 0.7716 (mtpp) cc_final: 0.7368 (mtpp) REVERT: C 969 LYS cc_start: 0.8527 (mttp) cc_final: 0.8195 (mttm) REVERT: C 970 PHE cc_start: 0.8482 (m-80) cc_final: 0.8261 (m-10) REVERT: C 1002 GLN cc_start: 0.7133 (tp-100) cc_final: 0.6690 (tp-100) REVERT: C 1023 ASN cc_start: 0.8111 (m-40) cc_final: 0.7761 (m110) REVERT: C 1118 ASP cc_start: 0.7326 (p0) cc_final: 0.7064 (p0) REVERT: C 1139 ASP cc_start: 0.7481 (p0) cc_final: 0.7222 (p0) REVERT: D 38 ARG cc_start: 0.6288 (mtt90) cc_final: 0.5973 (mtt90) REVERT: D 77 MET cc_start: 0.4467 (OUTLIER) cc_final: 0.4234 (ttt) REVERT: E 34 MET cc_start: 0.4231 (mmm) cc_final: 0.3896 (mmm) REVERT: F 172 MET cc_start: 0.7358 (mtp) cc_final: 0.7051 (mtm) REVERT: F 174 TRP cc_start: 0.7477 (m100) cc_final: 0.7107 (m100) REVERT: F 229 THR cc_start: 0.7111 (t) cc_final: 0.6685 (m) outliers start: 104 outliers final: 85 residues processed: 665 average time/residue: 0.4009 time to fit residues: 415.2420 Evaluate side-chains 688 residues out of total 3064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 94 poor density : 594 time to evaluate : 3.295 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 126 VAL Chi-restraints excluded: chain A residue 233 ILE Chi-restraints excluded: chain A residue 235 ILE Chi-restraints excluded: chain A residue 267 VAL Chi-restraints excluded: chain A residue 271 GLN Chi-restraints excluded: chain A residue 287 ASP Chi-restraints excluded: chain A residue 294 ASP Chi-restraints excluded: chain A residue 319 ARG Chi-restraints excluded: chain A residue 323 THR Chi-restraints excluded: chain A residue 369 TYR Chi-restraints excluded: chain A residue 391 CYS Chi-restraints excluded: chain A residue 400 PHE Chi-restraints excluded: chain A residue 402 ILE Chi-restraints excluded: chain A residue 433 VAL Chi-restraints excluded: chain A residue 434 ILE Chi-restraints excluded: chain A residue 501 TYR Chi-restraints excluded: chain A residue 512 VAL Chi-restraints excluded: chain A residue 534 VAL Chi-restraints excluded: chain A residue 586 ASP Chi-restraints excluded: chain A residue 588 THR Chi-restraints excluded: chain A residue 602 THR Chi-restraints excluded: chain A residue 719 THR Chi-restraints excluded: chain A residue 743 CYS Chi-restraints excluded: chain A residue 856 LYS Chi-restraints excluded: chain A residue 1001 LEU Chi-restraints excluded: chain A residue 1132 ILE Chi-restraints excluded: chain A residue 1135 ASN Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain B residue 165 ASN Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 360 ASN Chi-restraints excluded: chain B residue 376 THR Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 398 ASP Chi-restraints excluded: chain B residue 533 LEU Chi-restraints excluded: chain B residue 538 CYS Chi-restraints excluded: chain B residue 586 ASP Chi-restraints excluded: chain B residue 599 THR Chi-restraints excluded: chain B residue 709 ASN Chi-restraints excluded: chain B residue 735 SER Chi-restraints excluded: chain B residue 767 LEU Chi-restraints excluded: chain B residue 791 THR Chi-restraints excluded: chain B residue 916 LEU Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 1002 GLN Chi-restraints excluded: chain B residue 1005 GLN Chi-restraints excluded: chain B residue 1031 GLU Chi-restraints excluded: chain B residue 1050 MET Chi-restraints excluded: chain B residue 1129 VAL Chi-restraints excluded: chain B residue 1130 ILE Chi-restraints excluded: chain B residue 1134 ASN Chi-restraints excluded: chain B residue 1136 THR Chi-restraints excluded: chain C residue 97 LYS Chi-restraints excluded: chain C residue 101 ILE Chi-restraints excluded: chain C residue 126 VAL Chi-restraints excluded: chain C residue 128 ILE Chi-restraints excluded: chain C residue 167 THR Chi-restraints excluded: chain C residue 176 LEU Chi-restraints excluded: chain C residue 188 ARG Chi-restraints excluded: chain C residue 240 THR Chi-restraints excluded: chain C residue 284 THR Chi-restraints excluded: chain C residue 318 PHE Chi-restraints excluded: chain C residue 323 THR Chi-restraints excluded: chain C residue 361 CYS Chi-restraints excluded: chain C residue 382 VAL Chi-restraints excluded: chain C residue 392 PHE Chi-restraints excluded: chain C residue 402 ILE Chi-restraints excluded: chain C residue 408 ARG Chi-restraints excluded: chain C residue 510 VAL Chi-restraints excluded: chain C residue 513 LEU Chi-restraints excluded: chain C residue 553 THR Chi-restraints excluded: chain C residue 565 PHE Chi-restraints excluded: chain C residue 588 THR Chi-restraints excluded: chain C residue 590 CYS Chi-restraints excluded: chain C residue 616 ASN Chi-restraints excluded: chain C residue 754 LEU Chi-restraints excluded: chain C residue 850 ILE Chi-restraints excluded: chain C residue 856 LYS Chi-restraints excluded: chain C residue 945 LEU Chi-restraints excluded: chain C residue 994 ASP Chi-restraints excluded: chain C residue 1122 VAL Chi-restraints excluded: chain D residue 2 VAL Chi-restraints excluded: chain D residue 11 LEU Chi-restraints excluded: chain D residue 18 LEU Chi-restraints excluded: chain D residue 20 LEU Chi-restraints excluded: chain D residue 44 THR Chi-restraints excluded: chain D residue 77 MET Chi-restraints excluded: chain E residue 5 VAL Chi-restraints excluded: chain E residue 11 LEU Chi-restraints excluded: chain E residue 40 VAL Chi-restraints excluded: chain E residue 115 THR Chi-restraints excluded: chain F residue 165 PHE Chi-restraints excluded: chain F residue 207 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 345 random chunks: chunk 217 optimal weight: 4.9990 chunk 291 optimal weight: 3.9990 chunk 83 optimal weight: 1.9990 chunk 252 optimal weight: 0.7980 chunk 40 optimal weight: 1.9990 chunk 76 optimal weight: 0.0870 chunk 274 optimal weight: 0.7980 chunk 114 optimal weight: 4.9990 chunk 281 optimal weight: 0.4980 chunk 34 optimal weight: 0.5980 chunk 50 optimal weight: 0.5980 overall best weight: 0.5158 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 487 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 613 GLN ** A 965 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 115 GLN ** B 955 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1119 ASN C 690 GLN C1002 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3949 r_free = 0.3949 target = 0.155022 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3533 r_free = 0.3533 target = 0.124108 restraints weight = 41736.009| |-----------------------------------------------------------------------------| r_work (start): 0.3518 rms_B_bonded: 2.56 r_work: 0.3395 rms_B_bonded: 2.86 restraints_weight: 0.5000 r_work: 0.3225 rms_B_bonded: 4.91 restraints_weight: 0.2500 r_work (final): 0.3225 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7566 moved from start: 0.3973 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.077 28441 Z= 0.197 Angle : 0.629 16.220 38728 Z= 0.310 Chirality : 0.047 0.361 4492 Planarity : 0.004 0.059 4950 Dihedral : 6.453 102.404 4614 Min Nonbonded Distance : 2.140 Molprobity Statistics. All-atom Clashscore : 10.60 Ramachandran Plot: Outliers : 0.03 % Allowed : 6.76 % Favored : 93.21 % Rotamer: Outliers : 3.02 % Allowed : 18.29 % Favored : 78.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % 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: -1.64 (0.14), residues: 3445 helix: 1.59 (0.21), residues: 678 sheet: -1.19 (0.18), residues: 792 loop : -2.12 (0.13), residues: 1975 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP A 353 HIS 0.005 0.001 HIS B 519 PHE 0.033 0.001 PHE A 392 TYR 0.026 0.001 TYR A 451 ARG 0.009 0.000 ARG B 355 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 8095.94 seconds wall clock time: 145 minutes 27.27 seconds (8727.27 seconds total)