Starting phenix.real_space_refine on Thu Feb 22 22:24:43 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wo5_32639/02_2024/7wo5_32639.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wo5_32639/02_2024/7wo5_32639.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.45 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wo5_32639/02_2024/7wo5_32639.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wo5_32639/02_2024/7wo5_32639.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wo5_32639/02_2024/7wo5_32639.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wo5_32639/02_2024/7wo5_32639.pdb" } resolution = 3.45 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.001 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 150 5.16 5 C 22542 2.51 5 N 5910 2.21 5 O 7002 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 346": "NH1" <-> "NH2" 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 "B TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 "C PHE 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 290": "OD1" <-> "OD2" Residue "C ARG 319": "NH1" <-> "NH2" 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 "D ARG 98": "NH1" <-> "NH2" Residue "D ARG 106": "NH1" <-> "NH2" Residue "D ARG 216": "NH1" <-> "NH2" Residue "E ARG 195": "NH1" <-> "NH2" Residue "F ARG 98": "NH1" <-> "NH2" Residue "F ARG 106": "NH1" <-> "NH2" Residue "F ARG 216": "NH1" <-> "NH2" Residue "G TYR 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 195": "NH1" <-> "NH2" Residue "H ARG 98": "NH1" <-> "NH2" Residue "H ARG 106": "NH1" <-> "NH2" Residue "H TYR 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 182": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 216": "NH1" <-> "NH2" Residue "I ARG 195": "NH1" <-> "NH2" Time to flip residues: 0.11s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 35604 Number of models: 1 Model: "" Number of chains: 12 Chain: "A" Number of atoms: 8338 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1076, 8338 Classifications: {'peptide': 1076} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 53, 'TRANS': 1022} Chain breaks: 3 Unresolved non-hydrogen bonds: 64 Unresolved non-hydrogen angles: 77 Unresolved non-hydrogen dihedrals: 51 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 6, 'ARG:plan': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 39 Chain: "B" Number of atoms: 8338 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1076, 8338 Classifications: {'peptide': 1076} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 53, 'TRANS': 1022} Chain breaks: 3 Unresolved non-hydrogen bonds: 64 Unresolved non-hydrogen angles: 77 Unresolved non-hydrogen dihedrals: 51 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 6, 'ARG:plan': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 39 Chain: "C" Number of atoms: 8338 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1076, 8338 Classifications: {'peptide': 1076} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 53, 'TRANS': 1022} Chain breaks: 3 Unresolved non-hydrogen bonds: 64 Unresolved non-hydrogen angles: 77 Unresolved non-hydrogen dihedrals: 51 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 6, 'ARG:plan': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 39 Chain: "D" Number of atoms: 1704 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1704 Classifications: {'peptide': 225} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 12, 'TRANS': 212} Chain: "E" Number of atoms: 1616 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1616 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 15, 'TRANS': 199} Chain: "F" Number of atoms: 1704 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1704 Classifications: {'peptide': 225} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 12, 'TRANS': 212} Chain: "G" Number of atoms: 1616 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1616 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 15, 'TRANS': 199} Chain: "H" Number of atoms: 1704 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1704 Classifications: {'peptide': 225} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 12, 'TRANS': 212} Chain: "I" Number of atoms: 1616 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1616 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 15, 'TRANS': 199} Chain: "A" Number of atoms: 210 Number of conformers: 1 Conformer: "" Number of residues, atoms: 15, 210 Unusual residues: {'NAG': 15} Classifications: {'undetermined': 15} Link IDs: {None: 14} Unresolved non-hydrogen bonds: 15 Unresolved non-hydrogen angles: 30 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 15 Chain: "B" Number of atoms: 210 Number of conformers: 1 Conformer: "" Number of residues, atoms: 15, 210 Unusual residues: {'NAG': 15} Classifications: {'undetermined': 15} Link IDs: {None: 14} Unresolved non-hydrogen bonds: 15 Unresolved non-hydrogen angles: 30 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 15 Chain: "C" Number of atoms: 210 Number of conformers: 1 Conformer: "" Number of residues, atoms: 15, 210 Unusual residues: {'NAG': 15} Classifications: {'undetermined': 15} Link IDs: {None: 14} Unresolved non-hydrogen bonds: 15 Unresolved non-hydrogen angles: 30 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 15 Time building chain proxies: 19.28, per 1000 atoms: 0.54 Number of scatterers: 35604 At special positions: 0 Unit cell: (205.44, 207.58, 171.2, 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 150 16.00 O 7002 8.00 N 5910 7.00 C 22542 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=52, 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 662 " - pdb=" SG CYS A 671 " 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=2.01 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 15 " - pdb=" SG CYS C 136 " 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 96 " distance=2.03 Simple disulfide: pdb=" SG CYS D 146 " - pdb=" SG CYS D 202 " distance=2.03 Simple disulfide: pdb=" SG CYS E 22 " - pdb=" SG CYS E 91 " distance=2.03 Simple disulfide: pdb=" SG CYS E 140 " - pdb=" SG CYS E 199 " distance=2.03 Simple disulfide: pdb=" SG CYS F 22 " - pdb=" SG CYS F 96 " distance=2.03 Simple disulfide: pdb=" SG CYS F 146 " - pdb=" SG CYS F 202 " distance=2.03 Simple disulfide: pdb=" SG CYS G 22 " - pdb=" SG CYS G 91 " distance=2.03 Simple disulfide: pdb=" SG CYS G 140 " - pdb=" SG CYS G 199 " distance=2.03 Simple disulfide: pdb=" SG CYS H 22 " - pdb=" SG CYS H 96 " distance=2.03 Simple disulfide: pdb=" SG CYS H 146 " - pdb=" SG CYS H 202 " distance=2.03 Simple disulfide: pdb=" SG CYS I 22 " - pdb=" SG CYS I 91 " distance=2.03 Simple disulfide: pdb=" SG CYS I 140 " - pdb=" SG CYS I 199 " 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 165 " " NAG A1302 " - " ASN A 331 " " NAG A1303 " - " ASN A 343 " " NAG A1304 " - " ASN A 616 " " NAG A1305 " - " ASN A 709 " " NAG A1306 " - " ASN A 717 " " NAG A1307 " - " ASN A1074 " " NAG A1308 " - " ASN A1134 " " NAG A1309 " - " ASN A 282 " " NAG A1310 " - " ASN A 61 " " NAG A1311 " - " ASN A 801 " " NAG A1312 " - " ASN A1098 " " NAG A1313 " - " ASN A 17 " " NAG A1314 " - " ASN A 122 " " NAG A1315 " - " ASN A 149 " " NAG B1301 " - " ASN B1134 " " NAG B1302 " - " ASN B1098 " " NAG B1303 " - " ASN B 801 " " NAG B1304 " - " ASN B 717 " " NAG B1305 " - " ASN B 709 " " NAG B1306 " - " ASN B 616 " " NAG B1307 " - " ASN B 343 " " NAG B1308 " - " ASN B 331 " " NAG B1309 " - " ASN B 282 " " NAG B1310 " - " ASN B 165 " " NAG B1311 " - " ASN B 61 " " NAG B1312 " - " ASN B 17 " " NAG B1313 " - " ASN B 149 " " NAG B1314 " - " ASN B 122 " " NAG B1315 " - " ASN B1074 " " NAG C1301 " - " ASN C 282 " " NAG C1302 " - " ASN C 331 " " NAG C1303 " - " ASN C 343 " " NAG C1304 " - " ASN C 616 " " NAG C1305 " - " ASN C 709 " " NAG C1306 " - " ASN C 717 " " NAG C1307 " - " ASN C1074 " " NAG C1308 " - " ASN C1134 " " NAG C1309 " - " ASN C 801 " " NAG C1310 " - " ASN C1098 " " NAG C1311 " - " ASN C 17 " " NAG C1312 " - " ASN C 149 " " NAG C1313 " - " ASN C 61 " " NAG C1314 " - " ASN C 122 " " NAG C1315 " - " ASN C 165 " Time building additional restraints: 13.82 Conformation dependent library (CDL) restraints added in 6.7 seconds 9024 Ramachandran restraints generated. 4512 Oldfield, 0 Emsley, 4512 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 8460 Finding SS restraints... Secondary structure from input PDB file: 57 helices and 82 sheets defined 15.9% alpha, 21.7% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 4.35 Creating SS restraints... Processing helix chain 'A' and resid 253 through 257 removed outlier: 4.323A pdb=" N GLY A 257 " --> pdb=" O SER A 254 " (cutoff:3.500A) Processing helix chain 'A' and resid 294 through 304 Processing helix chain 'A' and resid 337 through 343 removed outlier: 3.892A pdb=" N VAL A 341 " --> pdb=" O PRO A 337 " (cutoff:3.500A) Processing helix chain 'A' and resid 364 through 368 removed outlier: 3.793A pdb=" N VAL A 367 " --> pdb=" O ASP A 364 " (cutoff:3.500A) Processing helix chain 'A' and resid 403 through 407 removed outlier: 3.544A pdb=" N VAL A 407 " --> pdb=" O GLY A 404 " (cutoff:3.500A) Processing helix chain 'A' and resid 502 through 506 removed outlier: 3.511A pdb=" N GLN A 506 " --> pdb=" O VAL A 503 " (cutoff:3.500A) Processing helix chain 'A' and resid 737 through 743 Processing helix chain 'A' and resid 746 through 754 Processing helix chain 'A' and resid 755 through 757 No H-bonds generated for 'chain 'A' and resid 755 through 757' Processing helix chain 'A' and resid 760 through 782 removed outlier: 3.583A pdb=" N ASN A 764 " --> pdb=" O CYS A 760 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N THR A 778 " --> pdb=" O GLN A 774 " (cutoff:3.500A) Processing helix chain 'A' and resid 816 through 826 Processing helix chain 'A' and resid 866 through 884 Processing helix chain 'A' and resid 897 through 907 Processing helix chain 'A' and resid 912 through 941 removed outlier: 4.438A pdb=" N LEU A 916 " --> pdb=" O THR A 912 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N GLU A 918 " --> pdb=" O ASN A 914 " (cutoff:3.500A) removed outlier: 7.320A pdb=" N LYS A 921 " --> pdb=" O TYR A 917 " (cutoff:3.500A) removed outlier: 6.030A pdb=" N LEU A 922 " --> pdb=" O GLU A 918 " (cutoff:3.500A) Processing helix chain 'A' and resid 946 through 966 removed outlier: 4.086A pdb=" N VAL A 951 " --> pdb=" O LYS A 947 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N VAL A 952 " --> pdb=" O LEU A 948 " (cutoff:3.500A) Processing helix chain 'A' and resid 976 through 983 removed outlier: 3.722A pdb=" N ILE A 980 " --> pdb=" O VAL A 976 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ARG A 983 " --> pdb=" O ASP A 979 " (cutoff:3.500A) Processing helix chain 'A' and resid 985 through 1034 removed outlier: 3.523A pdb=" N GLU A1017 " --> pdb=" O ILE A1013 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N CYS A1032 " --> pdb=" O LYS A1028 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N VAL A1033 " --> pdb=" O MET A1029 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N LEU A1034 " --> pdb=" O SER A1030 " (cutoff:3.500A) Processing helix chain 'A' and resid 1140 through 1146 removed outlier: 3.963A pdb=" N GLU A1144 " --> pdb=" O PRO A1140 " (cutoff:3.500A) Processing helix chain 'B' and resid 70 through 74 removed outlier: 3.711A pdb=" N ASN B 74 " --> pdb=" O SER B 71 " (cutoff:3.500A) Processing helix chain 'B' and resid 294 through 303 Processing helix chain 'B' and resid 338 through 343 removed outlier: 3.555A pdb=" N PHE B 342 " --> pdb=" O PHE B 338 " (cutoff:3.500A) Processing helix chain 'B' and resid 364 through 368 removed outlier: 3.808A pdb=" N VAL B 367 " --> pdb=" O ASP B 364 " (cutoff:3.500A) Processing helix chain 'B' and resid 383 through 390 removed outlier: 4.860A pdb=" N ASN B 388 " --> pdb=" O THR B 385 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N LEU B 390 " --> pdb=" O LEU B 387 " (cutoff:3.500A) Processing helix chain 'B' and resid 403 through 410 removed outlier: 3.700A pdb=" N GLU B 406 " --> pdb=" O ARG B 403 " (cutoff:3.500A) removed outlier: 5.246A pdb=" N ARG B 408 " --> pdb=" O ASP B 405 " (cutoff:3.500A) Processing helix chain 'B' and resid 737 through 743 Processing helix chain 'B' and resid 746 through 754 removed outlier: 3.725A pdb=" N SER B 750 " --> pdb=" O SER B 746 " (cutoff:3.500A) Processing helix chain 'B' and resid 759 through 782 removed outlier: 3.910A pdb=" N THR B 778 " --> pdb=" O GLN B 774 " (cutoff:3.500A) Processing helix chain 'B' and resid 816 through 826 removed outlier: 3.511A pdb=" N VAL B 826 " --> pdb=" O LEU B 822 " (cutoff:3.500A) Processing helix chain 'B' and resid 866 through 884 Processing helix chain 'B' and resid 897 through 910 Processing helix chain 'B' and resid 913 through 918 Processing helix chain 'B' and resid 919 through 941 Processing helix chain 'B' and resid 942 through 944 No H-bonds generated for 'chain 'B' and resid 942 through 944' Processing helix chain 'B' and resid 945 through 966 removed outlier: 3.725A pdb=" N VAL B 952 " --> pdb=" O LEU B 948 " (cutoff:3.500A) Processing helix chain 'B' and resid 976 through 984 removed outlier: 3.544A pdb=" N ILE B 980 " --> pdb=" O VAL B 976 " (cutoff:3.500A) Processing helix chain 'B' and resid 985 through 1033 removed outlier: 3.502A pdb=" N VAL B 991 " --> pdb=" O PRO B 987 " (cutoff:3.500A) Processing helix chain 'C' and resid 294 through 304 Processing helix chain 'C' and resid 383 through 389 removed outlier: 5.123A pdb=" N ASN C 388 " --> pdb=" O THR C 385 " (cutoff:3.500A) Processing helix chain 'C' and resid 416 through 421 removed outlier: 4.054A pdb=" N ASP C 420 " --> pdb=" O GLY C 416 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N TYR C 421 " --> pdb=" O LYS C 417 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 416 through 421' Processing helix chain 'C' and resid 737 through 743 removed outlier: 3.684A pdb=" N TYR C 741 " --> pdb=" O ASP C 737 " (cutoff:3.500A) Processing helix chain 'C' and resid 746 through 754 Processing helix chain 'C' and resid 758 through 782 removed outlier: 3.765A pdb=" N THR C 778 " --> pdb=" O GLN C 774 " (cutoff:3.500A) Processing helix chain 'C' and resid 816 through 826 removed outlier: 3.583A pdb=" N VAL C 826 " --> pdb=" O LEU C 822 " (cutoff:3.500A) Processing helix chain 'C' and resid 866 through 884 Processing helix chain 'C' and resid 897 through 908 Processing helix chain 'C' and resid 919 through 941 Processing helix chain 'C' and resid 945 through 965 removed outlier: 3.617A pdb=" N VAL C 952 " --> pdb=" O LEU C 948 " (cutoff:3.500A) Processing helix chain 'C' and resid 976 through 983 Processing helix chain 'C' and resid 985 through 1033 Processing helix chain 'C' and resid 1140 through 1145 removed outlier: 4.114A pdb=" N GLU C1144 " --> pdb=" O PRO C1140 " (cutoff:3.500A) Processing helix chain 'D' and resid 87 through 91 removed outlier: 3.517A pdb=" N ASP D 90 " --> pdb=" O ARG D 87 " (cutoff:3.500A) Processing helix chain 'D' and resid 162 through 164 No H-bonds generated for 'chain 'D' and resid 162 through 164' Processing helix chain 'E' and resid 82 through 86 Processing helix chain 'E' and resid 190 through 194 Processing helix chain 'F' and resid 87 through 91 removed outlier: 3.553A pdb=" N THR F 91 " --> pdb=" O ALA F 88 " (cutoff:3.500A) Processing helix chain 'G' and resid 82 through 86 removed outlier: 3.548A pdb=" N ASP G 85 " --> pdb=" O LYS G 82 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N GLU G 86 " --> pdb=" O THR G 83 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 82 through 86' Processing helix chain 'I' and resid 82 through 86 removed outlier: 3.577A pdb=" N GLU I 86 " --> pdb=" O THR I 83 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 28 through 29 removed outlier: 3.833A pdb=" N VAL A 267 " --> pdb=" O THR A 63 " (cutoff:3.500A) removed outlier: 4.131A pdb=" N TYR A 265 " --> pdb=" O PHE A 65 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N LYS A 202 " --> pdb=" O LYS A 195 " (cutoff:3.500A) removed outlier: 5.413A pdb=" N PHE A 201 " --> pdb=" O ASP A 228 " (cutoff:3.500A) removed outlier: 4.996A pdb=" N ASP A 228 " --> pdb=" O PHE A 201 " (cutoff:3.500A) removed outlier: 6.948A pdb=" N ILE A 203 " --> pdb=" O LEU A 226 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 48 through 55 removed outlier: 3.504A pdb=" N ASP A 53 " --> pdb=" O ARG A 273 " (cutoff:3.500A) removed outlier: 7.358A pdb=" N THR A 274 " --> pdb=" O ASP A 290 " (cutoff:3.500A) removed outlier: 5.208A pdb=" N ASP A 290 " --> pdb=" O THR A 274 " (cutoff:3.500A) removed outlier: 6.573A pdb=" N LEU A 276 " --> pdb=" O ALA A 288 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N ALA A 288 " --> pdb=" O LEU A 276 " (cutoff:3.500A) removed outlier: 7.053A pdb=" N LYS A 278 " --> pdb=" O THR A 286 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 83 through 85 Processing sheet with id=AA4, first strand: chain 'A' and resid 117 through 118 removed outlier: 3.624A pdb=" N PHE A 168 " --> pdb=" O VAL A 130 " (cutoff:3.500A) removed outlier: 7.454A pdb=" N GLU A 132 " --> pdb=" O CYS A 166 " (cutoff:3.500A) removed outlier: 6.546A pdb=" N CYS A 166 " --> pdb=" O GLU A 132 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 144 through 145 Processing sheet with id=AA6, first strand: chain 'A' and resid 311 through 319 removed outlier: 6.795A pdb=" N VAL A 595 " --> pdb=" O THR A 315 " (cutoff:3.500A) removed outlier: 4.734A pdb=" N ASN A 317 " --> pdb=" O GLY A 593 " (cutoff:3.500A) removed outlier: 6.372A pdb=" N GLY A 593 " --> pdb=" O ASN A 317 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N GLY A 594 " --> pdb=" O GLN A 613 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N ALA A 609 " --> pdb=" O ILE A 598 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N GLY A 648 " --> pdb=" O THR A 645 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 325 through 327 removed outlier: 6.754A pdb=" N ILE A 326 " --> pdb=" O ASN A 542 " (cutoff:3.500A) removed outlier: 5.145A pdb=" N ASP A 574 " --> pdb=" O ILE A 587 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ALA A 575 " --> pdb=" O GLY A 566 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 376 through 379 removed outlier: 3.802A pdb=" N THR A 376 " --> pdb=" O ALA A 435 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N ALA A 435 " --> pdb=" O THR A 376 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LYS A 378 " --> pdb=" O VAL A 433 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VAL A 433 " --> pdb=" O LYS A 378 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N CYS A 432 " --> pdb=" O LEU A 513 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 376 through 379 removed outlier: 3.802A pdb=" N THR A 376 " --> pdb=" O ALA A 435 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N ALA A 435 " --> pdb=" O THR A 376 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LYS A 378 " --> pdb=" O VAL A 433 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VAL A 433 " --> pdb=" O LYS A 378 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N CYS A 432 " --> pdb=" O LEU A 513 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N PHE A 400 " --> pdb=" O VAL A 510 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 452 through 454 Processing sheet with id=AB2, first strand: chain 'A' and resid 473 through 474 Processing sheet with id=AB3, first strand: chain 'A' and resid 654 through 655 removed outlier: 6.247A pdb=" N GLU A 654 " --> pdb=" O ALA A 694 " (cutoff:3.500A) removed outlier: 8.605A pdb=" N THR A 696 " --> pdb=" O GLU A 654 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N GLN A 675 " --> pdb=" O SER A 691 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N ILE A 670 " --> pdb=" O ILE A 666 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'A' and resid 712 through 713 removed outlier: 3.568A pdb=" N ILE A 712 " --> pdb=" O PHE A1075 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR A1076 " --> pdb=" O SER A1097 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'A' and resid 718 through 722 removed outlier: 3.827A pdb=" N SER A 721 " --> pdb=" O THR A1066 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'A' and resid 718 through 722 removed outlier: 3.827A pdb=" N SER A 721 " --> pdb=" O THR A1066 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ALA A1056 " --> pdb=" O GLY A1059 " (cutoff:3.500A) removed outlier: 6.038A pdb=" N TYR A1067 " --> pdb=" O HIS A1048 " (cutoff:3.500A) removed outlier: 5.793A pdb=" N HIS A1048 " --> pdb=" O TYR A1067 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'A' and resid 733 through 736 removed outlier: 4.256A pdb=" N LYS A 733 " --> pdb=" O LEU A 861 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'A' and resid 787 through 790 Processing sheet with id=AB9, first strand: chain 'A' and resid 1120 through 1122 Processing sheet with id=AC1, first strand: chain 'B' and resid 28 through 29 removed outlier: 3.508A pdb=" N VAL B 90 " --> pdb=" O PHE B 194 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N GLU B 96 " --> pdb=" O ASN B 188 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N ASN B 188 " --> pdb=" O GLU B 96 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N VAL B 193 " --> pdb=" O TYR B 204 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N TYR B 204 " --> pdb=" O VAL B 193 " (cutoff:3.500A) removed outlier: 5.950A pdb=" N PHE B 201 " --> pdb=" O ASP B 228 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N ASP B 228 " --> pdb=" O PHE B 201 " (cutoff:3.500A) removed outlier: 7.117A pdb=" N ILE B 203 " --> pdb=" O LEU B 226 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N GLU B 224 " --> pdb=" O SER B 205 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'B' and resid 48 through 55 removed outlier: 3.752A pdb=" N ASP B 53 " --> pdb=" O ARG B 273 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N PHE B 55 " --> pdb=" O GLN B 271 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N GLN B 271 " --> pdb=" O PHE B 55 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N ASP B 287 " --> pdb=" O LYS B 278 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'B' and resid 84 through 85 removed outlier: 3.542A pdb=" N ILE B 105 " --> pdb=" O GLN B 239 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'B' and resid 153 through 157 removed outlier: 6.406A pdb=" N GLY B 142 " --> pdb=" O SER B 155 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N LEU B 244 " --> pdb=" O LEU B 141 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N TYR B 145 " --> pdb=" O ARG B 246 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'B' and resid 311 through 319 removed outlier: 5.581A pdb=" N ILE B 312 " --> pdb=" O THR B 599 " (cutoff:3.500A) removed outlier: 7.139A pdb=" N THR B 599 " --> pdb=" O ILE B 312 " (cutoff:3.500A) removed outlier: 5.560A pdb=" N GLN B 314 " --> pdb=" O VAL B 597 " (cutoff:3.500A) removed outlier: 6.724A pdb=" N VAL B 597 " --> pdb=" O GLN B 314 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N SER B 316 " --> pdb=" O VAL B 595 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N GLY B 593 " --> pdb=" O PHE B 318 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N GLY B 594 " --> pdb=" O GLN B 613 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ALA B 609 " --> pdb=" O ILE B 598 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N VAL B 610 " --> pdb=" O ILE B 651 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'B' and resid 325 through 327 removed outlier: 3.712A pdb=" N VAL B 539 " --> pdb=" O GLY B 550 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'B' and resid 376 through 379 removed outlier: 3.526A pdb=" N ALA B 435 " --> pdb=" O THR B 376 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N LYS B 378 " --> pdb=" O VAL B 433 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N VAL B 433 " --> pdb=" O LYS B 378 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ARG B 509 " --> pdb=" O TRP B 436 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ILE B 402 " --> pdb=" O TYR B 508 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'B' and resid 394 through 396 removed outlier: 4.098A pdb=" N ASN B 394 " --> pdb=" O GLU B 516 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N GLU B 516 " --> pdb=" O ASN B 394 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'B' and resid 452 through 454 Processing sheet with id=AD1, first strand: chain 'B' and resid 473 through 474 Processing sheet with id=AD2, first strand: chain 'B' and resid 664 through 667 removed outlier: 6.515A pdb=" N ILE B 670 " --> pdb=" O ILE B 666 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N GLN B 675 " --> pdb=" O SER B 691 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'B' and resid 701 through 702 removed outlier: 6.035A pdb=" N ALA B 701 " --> pdb=" O ILE C 788 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD3 Processing sheet with id=AD4, first strand: chain 'B' and resid 712 through 715 Processing sheet with id=AD5, first strand: chain 'B' and resid 718 through 722 removed outlier: 3.734A pdb=" N SER B 721 " --> pdb=" O THR B1066 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'B' and resid 718 through 722 removed outlier: 3.734A pdb=" N SER B 721 " --> pdb=" O THR B1066 " (cutoff:3.500A) removed outlier: 5.964A pdb=" N TYR B1067 " --> pdb=" O HIS B1048 " (cutoff:3.500A) removed outlier: 6.059A pdb=" N HIS B1048 " --> pdb=" O TYR B1067 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'B' and resid 733 through 735 removed outlier: 4.563A pdb=" N LYS B 733 " --> pdb=" O LEU B 861 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'B' and resid 1120 through 1122 Processing sheet with id=AD9, first strand: chain 'B' and resid 1094 through 1097 Processing sheet with id=AE1, first strand: chain 'C' and resid 27 through 30 removed outlier: 3.751A pdb=" N ALA C 27 " --> pdb=" O TRP C 64 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N THR C 63 " --> pdb=" O VAL C 267 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N VAL C 267 " --> pdb=" O THR C 63 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N PHE C 65 " --> pdb=" O TYR C 265 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N TYR C 265 " --> pdb=" O PHE C 65 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N ALA C 264 " --> pdb=" O THR C 95 " (cutoff:3.500A) removed outlier: 5.468A pdb=" N PHE C 201 " --> pdb=" O ASP C 228 " (cutoff:3.500A) removed outlier: 4.845A pdb=" N ASP C 228 " --> pdb=" O PHE C 201 " (cutoff:3.500A) removed outlier: 6.788A pdb=" N ILE C 203 " --> pdb=" O LEU C 226 " (cutoff:3.500A) removed outlier: 7.476A pdb=" N HIS C 207 " --> pdb=" O ALA C 222 " (cutoff:3.500A) removed outlier: 9.462A pdb=" N ALA C 222 " --> pdb=" O HIS C 207 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N VAL C 36 " --> pdb=" O LEU C 223 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'C' and resid 27 through 30 removed outlier: 3.751A pdb=" N ALA C 27 " --> pdb=" O TRP C 64 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'C' and resid 50 through 55 removed outlier: 3.963A pdb=" N ASP C 53 " --> pdb=" O ARG C 273 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ARG C 273 " --> pdb=" O ASP C 53 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N ASP C 287 " --> pdb=" O LYS C 278 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'C' and resid 84 through 85 Processing sheet with id=AE5, first strand: chain 'C' and resid 116 through 121 removed outlier: 3.746A pdb=" N CYS C 131 " --> pdb=" O SER C 116 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N VAL C 120 " --> pdb=" O VAL C 127 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'C' and resid 143 through 144 Processing sheet with id=AE7, first strand: chain 'C' and resid 311 through 319 removed outlier: 5.838A pdb=" N ILE C 312 " --> pdb=" O THR C 599 " (cutoff:3.500A) removed outlier: 7.479A pdb=" N THR C 599 " --> pdb=" O ILE C 312 " (cutoff:3.500A) removed outlier: 5.848A pdb=" N GLN C 314 " --> pdb=" O VAL C 597 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N VAL C 597 " --> pdb=" O GLN C 314 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N SER C 316 " --> pdb=" O VAL C 595 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N GLY C 593 " --> pdb=" O PHE C 318 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N TYR C 612 " --> pdb=" O CYS C 649 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N CYS C 649 " --> pdb=" O TYR C 612 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'C' and resid 325 through 327 removed outlier: 7.000A pdb=" N ILE C 326 " --> pdb=" O ASN C 542 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N VAL C 539 " --> pdb=" O GLY C 550 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N THR C 588 " --> pdb=" O VAL C 551 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'C' and resid 361 through 362 removed outlier: 6.135A pdb=" N CYS C 361 " --> pdb=" O CYS C 525 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N VAL C 524 " --> pdb=" O PHE C 392 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'C' and resid 394 through 400 removed outlier: 3.608A pdb=" N ILE C 434 " --> pdb=" O VAL C 511 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'C' and resid 473 through 474 Processing sheet with id=AF3, first strand: chain 'C' and resid 664 through 667 removed outlier: 6.960A pdb=" N ILE C 670 " --> pdb=" O ILE C 666 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N GLN C 675 " --> pdb=" O SER C 691 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'C' and resid 712 through 713 removed outlier: 4.276A pdb=" N THR C1076 " --> pdb=" O SER C1097 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'C' and resid 718 through 719 Processing sheet with id=AF6, first strand: chain 'C' and resid 725 through 728 removed outlier: 3.556A pdb=" N ALA C1056 " --> pdb=" O GLY C1059 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N MET C1050 " --> pdb=" O VAL C1065 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'C' and resid 733 through 736 removed outlier: 4.313A pdb=" N LYS C 733 " --> pdb=" O LEU C 861 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'C' and resid 1120 through 1125 removed outlier: 4.764A pdb=" N ALA C1087 " --> pdb=" O SER C1123 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'D' and resid 6 through 7 removed outlier: 3.773A pdb=" N SER D 7 " --> pdb=" O SER D 21 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N SER D 21 " --> pdb=" O SER D 7 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N LEU D 18 " --> pdb=" O MET D 83 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N SER D 71 " --> pdb=" O PHE D 80 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'D' and resid 10 through 11 removed outlier: 6.230A pdb=" N GLY D 10 " --> pdb=" O THR D 116 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'D' and resid 58 through 60 removed outlier: 3.948A pdb=" N ALA D 49 " --> pdb=" O TRP D 36 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N MET D 34 " --> pdb=" O ILE D 51 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N TRP D 33 " --> pdb=" O VAL D 99 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N TYR D 108 " --> pdb=" O ARG D 98 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'D' and resid 126 through 129 removed outlier: 4.443A pdb=" N ALA D 142 " --> pdb=" O VAL D 190 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'D' and resid 126 through 129 removed outlier: 4.443A pdb=" N ALA D 142 " --> pdb=" O VAL D 190 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'D' and resid 159 through 160 removed outlier: 4.227A pdb=" N CYS D 202 " --> pdb=" O LYS D 215 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N LYS D 215 " --> pdb=" O CYS D 202 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'E' and resid 46 through 49 removed outlier: 6.815A pdb=" N TRP E 36 " --> pdb=" O VAL E 48 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N TYR E 90 " --> pdb=" O TYR E 37 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N SER E 93 " --> pdb=" O VAL E 102 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N VAL E 102 " --> pdb=" O SER E 93 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'E' and resid 46 through 49 removed outlier: 6.815A pdb=" N TRP E 36 " --> pdb=" O VAL E 48 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N TYR E 90 " --> pdb=" O TYR E 37 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'E' and resid 63 through 68 removed outlier: 3.666A pdb=" N SER E 75 " --> pdb=" O SER E 66 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'E' and resid 120 through 121 removed outlier: 5.854A pdb=" N TYR E 178 " --> pdb=" O ASP E 144 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N SER E 181 " --> pdb=" O THR E 168 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'F' and resid 3 through 7 removed outlier: 3.950A pdb=" N GLN F 3 " --> pdb=" O SER F 25 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N SER F 25 " --> pdb=" O GLN F 3 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N VAL F 5 " --> pdb=" O ALA F 23 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N LEU F 20 " --> pdb=" O LEU F 81 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'F' and resid 10 through 11 removed outlier: 3.511A pdb=" N GLY F 10 " --> pdb=" O LEU F 114 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N THR F 116 " --> pdb=" O GLY F 10 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N MET F 34 " --> pdb=" O ILE F 51 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N TRP F 36 " --> pdb=" O ALA F 49 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N ALA F 49 " --> pdb=" O TRP F 36 " (cutoff:3.500A) removed outlier: 6.206A pdb=" N ARG F 38 " --> pdb=" O TRP F 47 " (cutoff:3.500A) removed outlier: 5.470A pdb=" N TRP F 47 " --> pdb=" O ARG F 38 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N TYR F 59 " --> pdb=" O ASN F 50 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'F' and resid 10 through 11 removed outlier: 3.511A pdb=" N GLY F 10 " --> pdb=" O LEU F 114 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N THR F 116 " --> pdb=" O GLY F 10 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA F 97 " --> pdb=" O SER F 35 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'F' and resid 127 through 129 removed outlier: 3.698A pdb=" N SER F 186 " --> pdb=" O CYS F 146 " (cutoff:3.500A) removed outlier: 4.680A pdb=" N SER F 185 " --> pdb=" O PHE F 172 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N PHE F 172 " --> pdb=" O SER F 185 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N VAL F 187 " --> pdb=" O HIS F 170 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'F' and resid 201 through 202 Processing sheet with id=AH6, first strand: chain 'G' and resid 4 through 5 Processing sheet with id=AH7, first strand: chain 'G' and resid 9 through 12 removed outlier: 6.094A pdb=" N VAL G 10 " --> pdb=" O THR G 110 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N THR G 107 " --> pdb=" O TYR G 89 " (cutoff:3.500A) removed outlier: 6.859A pdb=" N TRP G 36 " --> pdb=" O VAL G 48 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'G' and resid 9 through 12 removed outlier: 6.094A pdb=" N VAL G 10 " --> pdb=" O THR G 110 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N THR G 107 " --> pdb=" O TYR G 89 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N SER G 93 " --> pdb=" O VAL G 102 " (cutoff:3.500A) removed outlier: 4.247A pdb=" N VAL G 102 " --> pdb=" O SER G 93 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'G' and resid 18 through 20 removed outlier: 3.717A pdb=" N ILE G 20 " --> pdb=" O LEU G 76 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'G' and resid 152 through 155 Processing sheet with id=AI2, first strand: chain 'H' and resid 5 through 7 removed outlier: 4.066A pdb=" N VAL H 5 " --> pdb=" O ALA H 23 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N SER H 7 " --> pdb=" O SER H 21 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N SER H 21 " --> pdb=" O SER H 7 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'H' and resid 46 through 51 removed outlier: 6.687A pdb=" N TRP H 36 " --> pdb=" O VAL H 48 " (cutoff:3.500A) removed outlier: 4.854A pdb=" N ASN H 50 " --> pdb=" O MET H 34 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N MET H 34 " --> pdb=" O ASN H 50 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N SER H 35 " --> pdb=" O ALA H 97 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ALA H 97 " --> pdb=" O SER H 35 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'H' and resid 143 through 145 Processing sheet with id=AI5, first strand: chain 'H' and resid 148 through 149 Processing sheet with id=AI6, first strand: chain 'H' and resid 159 through 160 removed outlier: 3.728A pdb=" N SER H 159 " --> pdb=" O ASN H 203 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N ASN H 203 " --> pdb=" O SER H 159 " (cutoff:3.500A) No H-bonds generated for sheet with id=AI6 Processing sheet with id=AI7, first strand: chain 'I' and resid 10 through 11 removed outlier: 7.183A pdb=" N VAL I 10 " --> pdb=" O THR I 110 " (cutoff:3.500A) No H-bonds generated for sheet with id=AI7 Processing sheet with id=AI8, first strand: chain 'I' and resid 20 through 23 Processing sheet with id=AI9, first strand: chain 'I' and resid 45 through 50 removed outlier: 7.082A pdb=" N TRP I 36 " --> pdb=" O VAL I 48 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N ASP I 88 " --> pdb=" O GLN I 39 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N VAL I 102 " --> pdb=" O SER I 93 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N ASP I 95 " --> pdb=" O ASN I 100 " (cutoff:3.500A) removed outlier: 6.881A pdb=" N ASN I 100 " --> pdb=" O ASP I 95 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'I' and resid 152 through 155 1013 hydrogen bonds defined for protein. 2700 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: 17.47 Time building geometry restraints manager: 14.97 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: 11201 1.34 - 1.46: 6239 1.46 - 1.58: 18809 1.58 - 1.69: 0 1.69 - 1.81: 189 Bond restraints: 36438 Sorted by residual: bond pdb=" C1 NAG B1310 " pdb=" O5 NAG B1310 " ideal model delta sigma weight residual 1.406 1.456 -0.050 2.00e-02 2.50e+03 6.28e+00 bond pdb=" CA GLN C 613 " pdb=" C GLN C 613 " ideal model delta sigma weight residual 1.524 1.495 0.029 1.35e-02 5.49e+03 4.63e+00 bond pdb=" C1 NAG A1305 " pdb=" O5 NAG A1305 " ideal model delta sigma weight residual 1.406 1.444 -0.038 2.00e-02 2.50e+03 3.68e+00 bond pdb=" CA ASN C 616 " pdb=" C ASN C 616 " ideal model delta sigma weight residual 1.526 1.501 0.025 1.37e-02 5.33e+03 3.43e+00 bond pdb=" C GLN C1142 " pdb=" N PRO C1143 " ideal model delta sigma weight residual 1.335 1.359 -0.023 1.30e-02 5.92e+03 3.25e+00 ... (remaining 36433 not shown) Histogram of bond angle deviations from ideal: 100.60 - 107.28: 1310 107.28 - 113.96: 20575 113.96 - 120.64: 13169 120.64 - 127.31: 14251 127.31 - 133.99: 351 Bond angle restraints: 49656 Sorted by residual: angle pdb=" N GLN C 613 " pdb=" CA GLN C 613 " pdb=" C GLN C 613 " ideal model delta sigma weight residual 109.59 118.50 -8.91 1.47e+00 4.63e-01 3.67e+01 angle pdb=" N VAL A 382 " pdb=" CA VAL A 382 " pdb=" C VAL A 382 " ideal model delta sigma weight residual 113.20 109.66 3.54 9.60e-01 1.09e+00 1.36e+01 angle pdb=" N VAL A 213 " pdb=" CA VAL A 213 " pdb=" C VAL A 213 " ideal model delta sigma weight residual 113.71 110.37 3.34 9.50e-01 1.11e+00 1.24e+01 angle pdb=" C PRO D 153 " pdb=" N GLU D 154 " pdb=" CA GLU D 154 " ideal model delta sigma weight residual 122.28 118.72 3.56 1.02e+00 9.61e-01 1.22e+01 angle pdb=" CA LEU B 141 " pdb=" C LEU B 141 " pdb=" N GLY B 142 " ideal model delta sigma weight residual 116.25 120.62 -4.37 1.30e+00 5.92e-01 1.13e+01 ... (remaining 49651 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 23.09: 21625 23.09 - 46.18: 531 46.18 - 69.27: 64 69.27 - 92.37: 16 92.37 - 115.46: 21 Dihedral angle restraints: 22257 sinusoidal: 9063 harmonic: 13194 Sorted by residual: dihedral pdb=" CB CYS A1032 " pdb=" SG CYS A1032 " pdb=" SG CYS A1043 " pdb=" CB CYS A1043 " ideal model delta sinusoidal sigma weight residual -86.00 -131.28 45.28 1 1.00e+01 1.00e-02 2.85e+01 dihedral pdb=" CA CYS B 617 " pdb=" CB CYS B 617 " pdb=" SG CYS B 617 " pdb=" SG CYS B 649 " ideal model delta sinusoidal sigma weight residual 79.00 7.99 71.01 1 2.00e+01 2.50e-03 1.62e+01 dihedral pdb=" SG CYS B 131 " pdb=" CB CYS B 166 " pdb=" SG CYS B 166 " pdb=" CA CYS B 166 " ideal model delta sinusoidal sigma weight residual -73.00 -3.68 -69.32 1 2.00e+01 2.50e-03 1.55e+01 ... (remaining 22254 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.059: 4930 0.059 - 0.118: 787 0.118 - 0.177: 25 0.177 - 0.236: 3 0.236 - 0.295: 3 Chirality restraints: 5748 Sorted by residual: chirality pdb=" C1 NAG A1307 " pdb=" ND2 ASN A1074 " pdb=" C2 NAG A1307 " pdb=" O5 NAG A1307 " both_signs ideal model delta sigma weight residual False -2.40 -2.11 -0.29 2.00e-01 2.50e+01 2.17e+00 chirality pdb=" C1 NAG A1305 " pdb=" ND2 ASN A 709 " pdb=" C2 NAG A1305 " pdb=" O5 NAG A1305 " both_signs ideal model delta sigma weight residual False -2.40 -2.12 -0.28 2.00e-01 2.50e+01 1.89e+00 chirality pdb=" CA GLN C 613 " pdb=" N GLN C 613 " pdb=" C GLN C 613 " pdb=" CB GLN C 613 " both_signs ideal model delta sigma weight residual False 2.51 2.26 0.25 2.00e-01 2.50e+01 1.61e+00 ... (remaining 5745 not shown) Planarity restraints: 6420 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA ASP C 287 " 0.011 2.00e-02 2.50e+03 2.13e-02 4.52e+00 pdb=" C ASP C 287 " -0.037 2.00e-02 2.50e+03 pdb=" O ASP C 287 " 0.014 2.00e-02 2.50e+03 pdb=" N ALA C 288 " 0.012 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C LYS B 462 " 0.033 5.00e-02 4.00e+02 5.08e-02 4.13e+00 pdb=" N PRO B 463 " -0.088 5.00e-02 4.00e+02 pdb=" CA PRO B 463 " 0.026 5.00e-02 4.00e+02 pdb=" CD PRO B 463 " 0.028 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LEU C 560 " 0.030 5.00e-02 4.00e+02 4.58e-02 3.35e+00 pdb=" N PRO C 561 " -0.079 5.00e-02 4.00e+02 pdb=" CA PRO C 561 " 0.024 5.00e-02 4.00e+02 pdb=" CD PRO C 561 " 0.025 5.00e-02 4.00e+02 ... (remaining 6417 not shown) Histogram of nonbonded interaction distances: 2.21 - 2.75: 3233 2.75 - 3.29: 34020 3.29 - 3.83: 56986 3.83 - 4.36: 63518 4.36 - 4.90: 113529 Nonbonded interactions: 271286 Sorted by model distance: nonbonded pdb=" OG SER D 133 " pdb=" OD2 ASP D 223 " model vdw 2.213 2.440 nonbonded pdb=" OH TYR A 756 " pdb=" OD1 ASP A 994 " model vdw 2.238 2.440 nonbonded pdb=" OG SER B 155 " pdb=" OE1 GLU B 156 " model vdw 2.243 2.440 nonbonded pdb=" O LYS G 155 " pdb=" OG SER G 198 " model vdw 2.249 2.440 nonbonded pdb=" OE1 GLN F 177 " pdb=" OG SER F 183 " model vdw 2.251 2.440 ... (remaining 271281 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' selection = chain 'B' selection = chain 'C' } ncs_group { reference = chain 'D' selection = chain 'F' selection = chain 'H' } ncs_group { reference = chain 'E' selection = chain 'G' selection = chain 'I' } 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: 4.200 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: 0.030 Extract box with map and model: 23.390 Check model and map are aligned: 0.600 Set scattering table: 0.370 Process input model: 98.720 Find NCS groups from input model: 2.620 Set up NCS constraints: 0.290 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.760 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 132.990 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7628 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 36438 Z= 0.180 Angle : 0.571 8.905 49656 Z= 0.337 Chirality : 0.041 0.295 5748 Planarity : 0.003 0.051 6375 Dihedral : 10.240 115.457 13641 Min Nonbonded Distance : 2.213 Molprobity Statistics. All-atom Clashscore : 5.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.54 % Favored : 93.46 % Rotamer: Outliers : 4.31 % Allowed : 6.24 % Favored : 89.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.89 (0.11), residues: 4512 helix: 0.78 (0.20), residues: 623 sheet: -2.82 (0.14), residues: 1012 loop : -3.50 (0.09), residues: 2877 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP F 33 HIS 0.002 0.000 HIS A1064 PHE 0.007 0.001 PHE D 29 TYR 0.009 0.001 TYR A 145 ARG 0.001 0.000 ARG C1014 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9024 Ramachandran restraints generated. 4512 Oldfield, 0 Emsley, 4512 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9024 Ramachandran restraints generated. 4512 Oldfield, 0 Emsley, 4512 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 782 residues out of total 3948 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 168 poor density : 614 time to evaluate : 4.175 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 83 VAL cc_start: 0.9369 (OUTLIER) cc_final: 0.9057 (m) REVERT: A 105 ILE cc_start: 0.8661 (pt) cc_final: 0.8350 (pt) REVERT: A 153 MET cc_start: 0.7895 (ptp) cc_final: 0.7659 (ptp) REVERT: A 248 TYR cc_start: 0.6735 (OUTLIER) cc_final: 0.5276 (t80) REVERT: A 408 ARG cc_start: 0.8344 (OUTLIER) cc_final: 0.8060 (ttp80) REVERT: A 410 ILE cc_start: 0.8764 (mm) cc_final: 0.8551 (pt) REVERT: A 697 MET cc_start: 0.8596 (ptm) cc_final: 0.8393 (ptp) REVERT: A 817 PHE cc_start: 0.7030 (t80) cc_final: 0.6766 (t80) REVERT: B 176 LEU cc_start: 0.8384 (tp) cc_final: 0.7925 (pp) REVERT: B 177 MET cc_start: 0.7546 (ttp) cc_final: 0.6785 (tpp) REVERT: B 356 LYS cc_start: 0.8113 (OUTLIER) cc_final: 0.7869 (tptp) REVERT: B 710 ASN cc_start: 0.7981 (p0) cc_final: 0.7706 (p0) REVERT: B 712 ILE cc_start: 0.8183 (mm) cc_final: 0.7969 (tt) REVERT: B 858 LEU cc_start: 0.8787 (OUTLIER) cc_final: 0.8469 (pp) REVERT: C 244 LEU cc_start: 0.8759 (OUTLIER) cc_final: 0.8454 (pp) REVERT: C 265 TYR cc_start: 0.8420 (p90) cc_final: 0.8137 (p90) REVERT: C 423 TYR cc_start: 0.6282 (t80) cc_final: 0.5884 (t80) REVERT: C 515 PHE cc_start: 0.7932 (m-80) cc_final: 0.7384 (m-80) REVERT: C 752 LEU cc_start: 0.9260 (mt) cc_final: 0.8935 (mt) REVERT: C 756 TYR cc_start: 0.8908 (m-80) cc_final: 0.8639 (m-80) REVERT: D 12 VAL cc_start: 0.5975 (m) cc_final: 0.5677 (p) REVERT: E 145 PHE cc_start: 0.6274 (p90) cc_final: 0.5439 (p90) REVERT: E 190 GLN cc_start: 0.5270 (mp10) cc_final: 0.4918 (tp40) REVERT: E 191 TRP cc_start: 0.4426 (OUTLIER) cc_final: 0.3537 (m100) REVERT: F 80 PHE cc_start: 0.6040 (m-80) cc_final: 0.5680 (m-80) REVERT: F 170 HIS cc_start: 0.4893 (m170) cc_final: 0.4555 (m-70) REVERT: F 172 PHE cc_start: 0.4720 (OUTLIER) cc_final: 0.4220 (p90) REVERT: G 24 ARG cc_start: 0.7963 (OUTLIER) cc_final: 0.7218 (tpp80) REVERT: G 29 ILE cc_start: 0.8718 (OUTLIER) cc_final: 0.8207 (tt) REVERT: G 168 THR cc_start: 0.4172 (OUTLIER) cc_final: 0.3804 (p) REVERT: G 192 LYS cc_start: 0.7557 (OUTLIER) cc_final: 0.6094 (tptp) REVERT: G 195 ARG cc_start: 0.7054 (mmm160) cc_final: 0.6320 (mpp-170) REVERT: H 74 ASN cc_start: 0.7129 (t0) cc_final: 0.6517 (t0) REVERT: H 80 PHE cc_start: 0.8050 (m-80) cc_final: 0.7766 (m-80) REVERT: H 150 ASP cc_start: 0.7189 (m-30) cc_final: 0.6841 (t0) REVERT: I 4 MET cc_start: 0.7995 (mmm) cc_final: 0.7369 (mmm) REVERT: I 35 GLN cc_start: 0.8196 (mp-120) cc_final: 0.7935 (mm-40) REVERT: I 90 TYR cc_start: 0.8074 (m-80) cc_final: 0.7066 (m-10) outliers start: 168 outliers final: 30 residues processed: 742 average time/residue: 0.4989 time to fit residues: 589.5239 Evaluate side-chains 357 residues out of total 3948 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 42 poor density : 315 time to evaluate : 4.534 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 16 VAL Chi-restraints excluded: chain A residue 83 VAL Chi-restraints excluded: chain A residue 248 TYR Chi-restraints excluded: chain A residue 408 ARG Chi-restraints excluded: chain A residue 433 VAL Chi-restraints excluded: chain A residue 468 ILE Chi-restraints excluded: chain A residue 590 CYS Chi-restraints excluded: chain A residue 990 GLU Chi-restraints excluded: chain B residue 16 VAL Chi-restraints excluded: chain B residue 290 ASP Chi-restraints excluded: chain B residue 336 CYS Chi-restraints excluded: chain B residue 356 LYS Chi-restraints excluded: chain B residue 546 LEU Chi-restraints excluded: chain B residue 616 ASN Chi-restraints excluded: chain B residue 795 LYS Chi-restraints excluded: chain B residue 858 LEU Chi-restraints excluded: chain C residue 120 VAL Chi-restraints excluded: chain C residue 197 ILE Chi-restraints excluded: chain C residue 244 LEU Chi-restraints excluded: chain C residue 336 CYS Chi-restraints excluded: chain C residue 455 LEU Chi-restraints excluded: chain C residue 461 LEU Chi-restraints excluded: chain C residue 495 TYR Chi-restraints excluded: chain C residue 615 VAL Chi-restraints excluded: chain D residue 60 TYR Chi-restraints excluded: chain D residue 146 CYS Chi-restraints excluded: chain E residue 191 TRP Chi-restraints excluded: chain F residue 146 CYS Chi-restraints excluded: chain F residue 172 PHE Chi-restraints excluded: chain F residue 204 VAL Chi-restraints excluded: chain G residue 16 LYS Chi-restraints excluded: chain G residue 24 ARG Chi-restraints excluded: chain G residue 29 ILE Chi-restraints excluded: chain G residue 130 GLU Chi-restraints excluded: chain G residue 168 THR Chi-restraints excluded: chain G residue 189 GLU Chi-restraints excluded: chain G residue 192 LYS Chi-restraints excluded: chain G residue 194 HIS Chi-restraints excluded: chain H residue 50 ASN Chi-restraints excluded: chain H residue 52 ASN Chi-restraints excluded: chain H residue 213 VAL Chi-restraints excluded: chain I residue 29 ILE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 450 random chunks: chunk 379 optimal weight: 4.9990 chunk 341 optimal weight: 0.8980 chunk 189 optimal weight: 1.9990 chunk 116 optimal weight: 3.9990 chunk 230 optimal weight: 4.9990 chunk 182 optimal weight: 1.9990 chunk 352 optimal weight: 0.0980 chunk 136 optimal weight: 2.9990 chunk 214 optimal weight: 4.9990 chunk 262 optimal weight: 0.3980 chunk 408 optimal weight: 0.3980 overall best weight: 0.7582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 14 GLN A 23 GLN A 52 GLN A 134 GLN A 183 GLN A 185 ASN A 360 ASN A 409 GLN A 439 ASN A 474 GLN A 493 GLN A 607 GLN A 655 HIS A 658 ASN ** A 690 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 762 GLN A 774 GLN A 787 GLN A 872 GLN A 913 GLN A 957 GLN A1011 GLN A1048 HIS A1101 HIS B 23 GLN B 115 GLN B 164 ASN B 183 GLN B 218 GLN B 280 ASN B 409 GLN B 414 GLN B 439 ASN B 460 ASN ** B 474 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 493 GLN B 498 GLN B 536 ASN B 907 ASN B1011 GLN ** B1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 23 GLN C 125 ASN C 134 GLN C 183 GLN C 207 HIS C 218 GLN ** C 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 437 ASN C 439 ASN C 474 GLN C 493 GLN C 580 GLN C 613 GLN C 872 GLN C 914 ASN C 920 GLN C 954 GLN C 965 GLN C 992 GLN ** C1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 82 GLN D 161 ASN D 177 GLN ** D 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 32 ASN E 200 GLN F 53 GLN F 206 HIS G 99 HIS G 100 ASN G 176 ASN G 203 HIS H 6 GLN H 39 GLN H 50 ASN H 52 ASN ** H 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 84 ASN ** H 205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 210 ASN ** I 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 72 ASN ** I 203 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 74 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7779 moved from start: 0.2150 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.068 36438 Z= 0.211 Angle : 0.565 9.729 49656 Z= 0.288 Chirality : 0.044 0.390 5748 Planarity : 0.004 0.055 6375 Dihedral : 7.622 101.853 5911 Min Nonbonded Distance : 2.127 Molprobity Statistics. All-atom Clashscore : 8.65 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.71 % Favored : 92.29 % Rotamer: Outliers : 3.28 % Allowed : 11.01 % Favored : 85.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.09 (0.12), residues: 4512 helix: 1.73 (0.21), residues: 627 sheet: -2.20 (0.15), residues: 1099 loop : -3.08 (0.10), residues: 2786 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP H 160 HIS 0.006 0.001 HIS I 203 PHE 0.019 0.001 PHE A 400 TYR 0.018 0.001 TYR G 50 ARG 0.007 0.000 ARG C 408 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9024 Ramachandran restraints generated. 4512 Oldfield, 0 Emsley, 4512 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9024 Ramachandran restraints generated. 4512 Oldfield, 0 Emsley, 4512 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 473 residues out of total 3948 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 128 poor density : 345 time to evaluate : 4.287 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 111 ASP cc_start: 0.7587 (p0) cc_final: 0.7272 (p0) REVERT: A 248 TYR cc_start: 0.6980 (OUTLIER) cc_final: 0.5230 (t80) REVERT: A 408 ARG cc_start: 0.8471 (OUTLIER) cc_final: 0.8104 (ttp80) REVERT: A 410 ILE cc_start: 0.8812 (mm) cc_final: 0.8580 (pt) REVERT: A 452 LEU cc_start: 0.8299 (mt) cc_final: 0.8068 (mt) REVERT: A 869 MET cc_start: 0.8337 (mtt) cc_final: 0.7814 (mtt) REVERT: B 176 LEU cc_start: 0.8417 (tp) cc_final: 0.7977 (pp) REVERT: B 177 MET cc_start: 0.7201 (ttp) cc_final: 0.6790 (tpp) REVERT: B 356 LYS cc_start: 0.8267 (OUTLIER) cc_final: 0.7973 (tptp) REVERT: B 492 LEU cc_start: 0.7066 (mm) cc_final: 0.6580 (tp) REVERT: B 649 CYS cc_start: 0.3705 (t) cc_final: 0.3365 (t) REVERT: B 710 ASN cc_start: 0.8181 (p0) cc_final: 0.7816 (p0) REVERT: B 858 LEU cc_start: 0.8969 (OUTLIER) cc_final: 0.8658 (pp) REVERT: C 244 LEU cc_start: 0.8783 (OUTLIER) cc_final: 0.8509 (pt) REVERT: C 265 TYR cc_start: 0.8403 (p90) cc_final: 0.8154 (p90) REVERT: C 453 TYR cc_start: 0.6440 (p90) cc_final: 0.5827 (p90) REVERT: C 495 TYR cc_start: 0.2603 (OUTLIER) cc_final: 0.2252 (m-80) REVERT: C 515 PHE cc_start: 0.7833 (m-80) cc_final: 0.7508 (m-80) REVERT: C 756 TYR cc_start: 0.9010 (m-80) cc_final: 0.8683 (m-80) REVERT: C 957 GLN cc_start: 0.7613 (tt0) cc_final: 0.7399 (tt0) REVERT: C 1029 MET cc_start: 0.8675 (tpp) cc_final: 0.7582 (ttm) REVERT: E 145 PHE cc_start: 0.5992 (p90) cc_final: 0.5344 (p90) REVERT: E 186 LEU cc_start: 0.5250 (OUTLIER) cc_final: 0.4879 (mt) REVERT: F 34 MET cc_start: 0.8198 (mmt) cc_final: 0.7557 (mmp) REVERT: F 82 GLN cc_start: 0.6696 (tt0) cc_final: 0.6425 (mt0) REVERT: F 123 LYS cc_start: 0.6805 (pttt) cc_final: 0.6161 (mttp) REVERT: G 4 MET cc_start: 0.7689 (OUTLIER) cc_final: 0.7440 (mmm) REVERT: G 33 TYR cc_start: 0.8306 (m-80) cc_final: 0.8009 (m-10) REVERT: G 38 GLN cc_start: 0.8123 (tt0) cc_final: 0.7744 (tt0) REVERT: G 40 ARG cc_start: 0.7682 (tpp80) cc_final: 0.7102 (mpt180) REVERT: G 192 LYS cc_start: 0.7561 (OUTLIER) cc_final: 0.5991 (tptp) REVERT: G 195 ARG cc_start: 0.7022 (mmm160) cc_final: 0.6241 (mpp-170) REVERT: H 54 ASP cc_start: 0.6574 (t0) cc_final: 0.6139 (t70) REVERT: H 73 ASP cc_start: 0.6623 (t70) cc_final: 0.6420 (t70) REVERT: H 80 PHE cc_start: 0.8217 (m-80) cc_final: 0.7816 (m-10) REVERT: H 87 ARG cc_start: 0.6642 (OUTLIER) cc_final: 0.6430 (mtp-110) REVERT: H 150 ASP cc_start: 0.7238 (m-30) cc_final: 0.6811 (t0) REVERT: H 210 ASN cc_start: 0.7929 (t0) cc_final: 0.7653 (t0) REVERT: I 4 MET cc_start: 0.7944 (mmm) cc_final: 0.7357 (mmm) REVERT: I 62 ARG cc_start: 0.7578 (mtm-85) cc_final: 0.7334 (mtm180) REVERT: I 90 TYR cc_start: 0.7535 (m-80) cc_final: 0.7295 (m-10) REVERT: I 184 LEU cc_start: 0.6652 (tp) cc_final: 0.6060 (tp) outliers start: 128 outliers final: 65 residues processed: 452 average time/residue: 0.4641 time to fit residues: 344.6888 Evaluate side-chains 345 residues out of total 3948 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 75 poor density : 270 time to evaluate : 3.928 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 16 VAL Chi-restraints excluded: chain A residue 149 ASN Chi-restraints excluded: chain A residue 212 LEU Chi-restraints excluded: chain A residue 229 LEU Chi-restraints excluded: chain A residue 248 TYR Chi-restraints excluded: chain A residue 408 ARG Chi-restraints excluded: chain A residue 433 VAL Chi-restraints excluded: chain A residue 468 ILE Chi-restraints excluded: chain A residue 599 THR Chi-restraints excluded: chain A residue 990 GLU Chi-restraints excluded: chain B residue 16 VAL Chi-restraints excluded: chain B residue 52 GLN Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 312 ILE Chi-restraints excluded: chain B residue 336 CYS Chi-restraints excluded: chain B residue 356 LYS Chi-restraints excluded: chain B residue 415 THR Chi-restraints excluded: chain B residue 418 ILE Chi-restraints excluded: chain B residue 442 ASP Chi-restraints excluded: chain B residue 455 LEU Chi-restraints excluded: chain B residue 456 PHE Chi-restraints excluded: chain B residue 538 CYS Chi-restraints excluded: chain B residue 546 LEU Chi-restraints excluded: chain B residue 549 THR Chi-restraints excluded: chain B residue 553 THR Chi-restraints excluded: chain B residue 745 ASP Chi-restraints excluded: chain B residue 795 LYS Chi-restraints excluded: chain B residue 858 LEU Chi-restraints excluded: chain B residue 881 THR Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 978 ASN Chi-restraints excluded: chain B residue 1077 THR Chi-restraints excluded: chain C residue 70 VAL Chi-restraints excluded: chain C residue 120 VAL Chi-restraints excluded: chain C residue 244 LEU Chi-restraints excluded: chain C residue 336 CYS Chi-restraints excluded: chain C residue 455 LEU Chi-restraints excluded: chain C residue 461 LEU Chi-restraints excluded: chain C residue 495 TYR Chi-restraints excluded: chain C residue 599 THR Chi-restraints excluded: chain C residue 604 THR Chi-restraints excluded: chain C residue 615 VAL Chi-restraints excluded: chain C residue 753 LEU Chi-restraints excluded: chain C residue 976 VAL Chi-restraints excluded: chain C residue 1122 VAL Chi-restraints excluded: chain D residue 60 TYR Chi-restraints excluded: chain D residue 70 ILE Chi-restraints excluded: chain D residue 190 VAL Chi-restraints excluded: chain D residue 202 CYS Chi-restraints excluded: chain E residue 17 THR Chi-restraints excluded: chain E residue 110 THR Chi-restraints excluded: chain E residue 142 ILE Chi-restraints excluded: chain E residue 169 THR Chi-restraints excluded: chain E residue 186 LEU Chi-restraints excluded: chain E residue 204 GLU Chi-restraints excluded: chain F residue 127 VAL Chi-restraints excluded: chain F residue 146 CYS Chi-restraints excluded: chain F residue 172 PHE Chi-restraints excluded: chain F residue 189 THR Chi-restraints excluded: chain G residue 4 MET Chi-restraints excluded: chain G residue 16 LYS Chi-restraints excluded: chain G residue 24 ARG Chi-restraints excluded: chain G residue 130 GLU Chi-restraints excluded: chain G residue 165 VAL Chi-restraints excluded: chain G residue 189 GLU Chi-restraints excluded: chain G residue 192 LYS Chi-restraints excluded: chain G residue 194 HIS Chi-restraints excluded: chain H residue 87 ARG Chi-restraints excluded: chain H residue 107 ASP Chi-restraints excluded: chain H residue 137 THR Chi-restraints excluded: chain H residue 172 PHE Chi-restraints excluded: chain H residue 213 VAL Chi-restraints excluded: chain I residue 20 ILE Chi-restraints excluded: chain I residue 52 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 450 random chunks: chunk 227 optimal weight: 3.9990 chunk 126 optimal weight: 0.7980 chunk 340 optimal weight: 2.9990 chunk 278 optimal weight: 0.0870 chunk 112 optimal weight: 5.9990 chunk 409 optimal weight: 2.9990 chunk 442 optimal weight: 0.9980 chunk 364 optimal weight: 3.9990 chunk 405 optimal weight: 6.9990 chunk 139 optimal weight: 2.9990 chunk 328 optimal weight: 5.9990 overall best weight: 1.5762 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 690 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1002 GLN B 87 ASN B 125 ASN B 134 GLN ** B1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 146 HIS ** C 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 474 GLN C 481 ASN C 774 GLN C 787 GLN C 935 GLN C1048 HIS ** D 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 206 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 98 ASN H 6 GLN ** H 205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 32 ASN I 72 ASN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7923 moved from start: 0.3313 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.094 36438 Z= 0.348 Angle : 0.638 9.203 49656 Z= 0.328 Chirality : 0.046 0.407 5748 Planarity : 0.005 0.059 6375 Dihedral : 6.758 100.884 5890 Min Nonbonded Distance : 2.078 Molprobity Statistics. All-atom Clashscore : 9.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 10.31 % Favored : 89.69 % Rotamer: Outliers : 3.85 % Allowed : 11.39 % Favored : 84.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.89 (0.12), residues: 4512 helix: 1.76 (0.21), residues: 619 sheet: -1.85 (0.15), residues: 1128 loop : -3.01 (0.10), residues: 2765 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP D 109 HIS 0.010 0.001 HIS B1064 PHE 0.022 0.002 PHE A 133 TYR 0.023 0.002 TYR B 369 ARG 0.009 0.001 ARG F 216 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9024 Ramachandran restraints generated. 4512 Oldfield, 0 Emsley, 4512 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9024 Ramachandran restraints generated. 4512 Oldfield, 0 Emsley, 4512 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 451 residues out of total 3948 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 150 poor density : 301 time to evaluate : 4.336 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 111 ASP cc_start: 0.7559 (p0) cc_final: 0.7308 (p0) REVERT: A 248 TYR cc_start: 0.7153 (OUTLIER) cc_final: 0.5403 (t80) REVERT: A 408 ARG cc_start: 0.8613 (OUTLIER) cc_final: 0.8100 (ttp80) REVERT: A 452 LEU cc_start: 0.8402 (mt) cc_final: 0.8170 (mt) REVERT: A 464 PHE cc_start: 0.6470 (m-80) cc_final: 0.6260 (m-80) REVERT: A 542 ASN cc_start: 0.8894 (OUTLIER) cc_final: 0.8610 (t0) REVERT: A 772 VAL cc_start: 0.9002 (p) cc_final: 0.8735 (m) REVERT: B 177 MET cc_start: 0.7410 (ttp) cc_final: 0.6606 (mmt) REVERT: B 356 LYS cc_start: 0.8522 (OUTLIER) cc_final: 0.8159 (tptp) REVERT: B 492 LEU cc_start: 0.7324 (mm) cc_final: 0.7101 (mm) REVERT: B 752 LEU cc_start: 0.9065 (OUTLIER) cc_final: 0.8796 (mp) REVERT: B 856 ASN cc_start: 0.8794 (m110) cc_final: 0.8580 (m-40) REVERT: B 858 LEU cc_start: 0.9110 (OUTLIER) cc_final: 0.8790 (pp) REVERT: B 1029 MET cc_start: 0.8822 (tpp) cc_final: 0.8577 (ttm) REVERT: B 1123 SER cc_start: 0.8078 (m) cc_final: 0.7667 (p) REVERT: C 244 LEU cc_start: 0.8850 (OUTLIER) cc_final: 0.8621 (pt) REVERT: C 515 PHE cc_start: 0.7943 (m-80) cc_final: 0.7511 (m-80) REVERT: C 740 MET cc_start: 0.8257 (mmm) cc_final: 0.8052 (tpp) REVERT: C 869 MET cc_start: 0.8007 (mtt) cc_final: 0.7747 (mtt) REVERT: C 949 GLN cc_start: 0.7738 (tp40) cc_final: 0.7370 (tp-100) REVERT: C 960 ASN cc_start: 0.8139 (m-40) cc_final: 0.7878 (t0) REVERT: C 983 ARG cc_start: 0.8067 (ttp80) cc_final: 0.7830 (tmm-80) REVERT: C 1029 MET cc_start: 0.8733 (tpp) cc_final: 0.8350 (ttm) REVERT: E 145 PHE cc_start: 0.6341 (p90) cc_final: 0.5778 (p90) REVERT: E 178 TYR cc_start: 0.6311 (m-80) cc_final: 0.5830 (m-80) REVERT: E 186 LEU cc_start: 0.4622 (OUTLIER) cc_final: 0.4143 (mp) REVERT: F 34 MET cc_start: 0.8427 (mmt) cc_final: 0.7904 (mmp) REVERT: F 83 MET cc_start: 0.7309 (pmm) cc_final: 0.6987 (pmm) REVERT: G 40 ARG cc_start: 0.7613 (tpp80) cc_final: 0.6972 (mpt180) REVERT: G 195 ARG cc_start: 0.7138 (mmm160) cc_final: 0.6388 (mpp-170) REVERT: H 73 ASP cc_start: 0.6756 (t70) cc_final: 0.6550 (t70) REVERT: H 150 ASP cc_start: 0.7423 (m-30) cc_final: 0.6987 (t0) REVERT: H 160 TRP cc_start: 0.6487 (m100) cc_final: 0.6090 (m-10) REVERT: H 188 VAL cc_start: 0.5596 (p) cc_final: 0.3663 (p) REVERT: H 210 ASN cc_start: 0.7977 (t0) cc_final: 0.7697 (t0) REVERT: I 4 MET cc_start: 0.7859 (mmm) cc_final: 0.7260 (mmm) REVERT: I 62 ARG cc_start: 0.7692 (mtm-85) cc_final: 0.7463 (mtm180) REVERT: I 90 TYR cc_start: 0.7646 (m-80) cc_final: 0.7411 (m-80) outliers start: 150 outliers final: 95 residues processed: 431 average time/residue: 0.4676 time to fit residues: 330.7529 Evaluate side-chains 355 residues out of total 3948 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 103 poor density : 252 time to evaluate : 4.000 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 16 VAL Chi-restraints excluded: chain A residue 32 PHE Chi-restraints excluded: chain A residue 208 THR Chi-restraints excluded: chain A residue 229 LEU Chi-restraints excluded: chain A residue 235 ILE Chi-restraints excluded: chain A residue 248 TYR Chi-restraints excluded: chain A residue 256 SER Chi-restraints excluded: chain A residue 408 ARG Chi-restraints excluded: chain A residue 428 ASP Chi-restraints excluded: chain A residue 433 VAL Chi-restraints excluded: chain A residue 461 LEU Chi-restraints excluded: chain A residue 542 ASN Chi-restraints excluded: chain A residue 553 THR Chi-restraints excluded: chain A residue 599 THR Chi-restraints excluded: chain A residue 719 THR Chi-restraints excluded: chain A residue 739 THR Chi-restraints excluded: chain A residue 984 LEU Chi-restraints excluded: chain A residue 990 GLU Chi-restraints excluded: chain B residue 16 VAL Chi-restraints excluded: chain B residue 52 GLN Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 208 THR Chi-restraints excluded: chain B residue 274 THR Chi-restraints excluded: chain B residue 290 ASP Chi-restraints excluded: chain B residue 312 ILE Chi-restraints excluded: chain B residue 320 VAL Chi-restraints excluded: chain B residue 336 CYS Chi-restraints excluded: chain B residue 338 PHE Chi-restraints excluded: chain B residue 356 LYS Chi-restraints excluded: chain B residue 415 THR Chi-restraints excluded: chain B residue 418 ILE Chi-restraints excluded: chain B residue 428 ASP Chi-restraints excluded: chain B residue 442 ASP Chi-restraints excluded: chain B residue 455 LEU Chi-restraints excluded: chain B residue 456 PHE Chi-restraints excluded: chain B residue 489 TYR Chi-restraints excluded: chain B residue 510 VAL Chi-restraints excluded: chain B residue 546 LEU Chi-restraints excluded: chain B residue 549 THR Chi-restraints excluded: chain B residue 553 THR Chi-restraints excluded: chain B residue 697 MET Chi-restraints excluded: chain B residue 745 ASP Chi-restraints excluded: chain B residue 752 LEU Chi-restraints excluded: chain B residue 795 LYS Chi-restraints excluded: chain B residue 858 LEU Chi-restraints excluded: chain B residue 881 THR Chi-restraints excluded: chain B residue 922 LEU Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 978 ASN Chi-restraints excluded: chain B residue 1043 CYS Chi-restraints excluded: chain B residue 1081 ILE Chi-restraints excluded: chain C residue 120 VAL Chi-restraints excluded: chain C residue 244 LEU Chi-restraints excluded: chain C residue 284 THR Chi-restraints excluded: chain C residue 336 CYS Chi-restraints excluded: chain C residue 368 LEU Chi-restraints excluded: chain C residue 433 VAL Chi-restraints excluded: chain C residue 449 TYR Chi-restraints excluded: chain C residue 461 LEU Chi-restraints excluded: chain C residue 551 VAL Chi-restraints excluded: chain C residue 604 THR Chi-restraints excluded: chain C residue 615 VAL Chi-restraints excluded: chain C residue 753 LEU Chi-restraints excluded: chain C residue 976 VAL Chi-restraints excluded: chain C residue 1043 CYS Chi-restraints excluded: chain C residue 1122 VAL Chi-restraints excluded: chain D residue 60 TYR Chi-restraints excluded: chain D residue 70 ILE Chi-restraints excluded: chain D residue 190 VAL Chi-restraints excluded: chain D residue 202 CYS Chi-restraints excluded: chain D residue 217 VAL Chi-restraints excluded: chain E residue 17 THR Chi-restraints excluded: chain E residue 53 ASN Chi-restraints excluded: chain E residue 81 LEU Chi-restraints excluded: chain E residue 110 THR Chi-restraints excluded: chain E residue 112 LEU Chi-restraints excluded: chain E residue 120 SER Chi-restraints excluded: chain E residue 142 ILE Chi-restraints excluded: chain E residue 169 THR Chi-restraints excluded: chain E residue 186 LEU Chi-restraints excluded: chain E residue 204 GLU Chi-restraints excluded: chain F residue 76 LYS Chi-restraints excluded: chain F residue 127 VAL Chi-restraints excluded: chain F residue 172 PHE Chi-restraints excluded: chain F residue 189 THR Chi-restraints excluded: chain G residue 16 LYS Chi-restraints excluded: chain G residue 24 ARG Chi-restraints excluded: chain G residue 67 ILE Chi-restraints excluded: chain G residue 130 GLU Chi-restraints excluded: chain G residue 165 VAL Chi-restraints excluded: chain G residue 168 THR Chi-restraints excluded: chain G residue 189 GLU Chi-restraints excluded: chain G residue 192 LYS Chi-restraints excluded: chain G residue 194 HIS Chi-restraints excluded: chain H residue 107 ASP Chi-restraints excluded: chain H residue 137 THR Chi-restraints excluded: chain H residue 172 PHE Chi-restraints excluded: chain H residue 213 VAL Chi-restraints excluded: chain I residue 52 ASP Chi-restraints excluded: chain I residue 99 HIS Chi-restraints excluded: chain I residue 169 THR Chi-restraints excluded: chain I residue 192 LYS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 450 random chunks: chunk 404 optimal weight: 8.9990 chunk 307 optimal weight: 0.9980 chunk 212 optimal weight: 2.9990 chunk 45 optimal weight: 4.9990 chunk 195 optimal weight: 1.9990 chunk 274 optimal weight: 0.5980 chunk 410 optimal weight: 4.9990 chunk 434 optimal weight: 7.9990 chunk 214 optimal weight: 5.9990 chunk 389 optimal weight: 3.9990 chunk 117 optimal weight: 0.9990 overall best weight: 1.5186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 690 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 675 GLN B 960 ASN ** B1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 115 GLN C 370 ASN ** C 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 532 ASN C 755 GLN C 774 GLN C 955 ASN ** D 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 38 GLN ** F 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 206 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 100 ASN H 177 GLN ** H 205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7946 moved from start: 0.3772 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.086 36438 Z= 0.332 Angle : 0.622 9.328 49656 Z= 0.318 Chirality : 0.046 0.484 5748 Planarity : 0.005 0.072 6375 Dihedral : 6.773 96.616 5883 Min Nonbonded Distance : 2.077 Molprobity Statistics. All-atom Clashscore : 10.13 Ramachandran Plot: Outliers : 0.02 % Allowed : 9.86 % Favored : 90.12 % Rotamer: Outliers : 4.08 % Allowed : 12.39 % Favored : 83.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.79 (0.12), residues: 4512 helix: 1.77 (0.21), residues: 630 sheet: -1.89 (0.15), residues: 1144 loop : -2.88 (0.10), residues: 2738 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP D 109 HIS 0.008 0.001 HIS B1064 PHE 0.018 0.002 PHE C 86 TYR 0.019 0.002 TYR B 369 ARG 0.014 0.001 ARG C 355 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9024 Ramachandran restraints generated. 4512 Oldfield, 0 Emsley, 4512 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9024 Ramachandran restraints generated. 4512 Oldfield, 0 Emsley, 4512 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 417 residues out of total 3948 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 159 poor density : 258 time to evaluate : 4.225 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 111 ASP cc_start: 0.7550 (p0) cc_final: 0.7284 (p0) REVERT: A 145 TYR cc_start: 0.5432 (OUTLIER) cc_final: 0.4183 (p90) REVERT: A 177 MET cc_start: 0.3691 (ptp) cc_final: 0.3281 (pmm) REVERT: A 248 TYR cc_start: 0.7254 (OUTLIER) cc_final: 0.5550 (t80) REVERT: A 408 ARG cc_start: 0.8559 (OUTLIER) cc_final: 0.8162 (ttp80) REVERT: A 452 LEU cc_start: 0.8469 (mt) cc_final: 0.8245 (mt) REVERT: A 464 PHE cc_start: 0.6475 (m-80) cc_final: 0.6269 (m-80) REVERT: A 772 VAL cc_start: 0.8977 (p) cc_final: 0.8731 (m) REVERT: B 177 MET cc_start: 0.7363 (ttp) cc_final: 0.6280 (mmt) REVERT: B 347 PHE cc_start: 0.7255 (OUTLIER) cc_final: 0.6159 (m-80) REVERT: B 356 LYS cc_start: 0.8559 (OUTLIER) cc_final: 0.8234 (tptp) REVERT: B 752 LEU cc_start: 0.9121 (OUTLIER) cc_final: 0.8833 (mp) REVERT: B 856 ASN cc_start: 0.8774 (m110) cc_final: 0.8502 (m-40) REVERT: B 858 LEU cc_start: 0.9124 (OUTLIER) cc_final: 0.8773 (pp) REVERT: C 314 GLN cc_start: 0.8712 (OUTLIER) cc_final: 0.7816 (tt0) REVERT: C 515 PHE cc_start: 0.7958 (m-80) cc_final: 0.7479 (m-80) REVERT: C 869 MET cc_start: 0.7988 (mtt) cc_final: 0.7751 (mtt) REVERT: C 949 GLN cc_start: 0.7865 (tp40) cc_final: 0.7560 (tp40) REVERT: C 1029 MET cc_start: 0.8762 (tpp) cc_final: 0.8430 (ttm) REVERT: E 142 ILE cc_start: 0.6595 (OUTLIER) cc_final: 0.6245 (mt) REVERT: E 145 PHE cc_start: 0.6338 (p90) cc_final: 0.5840 (p90) REVERT: E 178 TYR cc_start: 0.6357 (m-80) cc_final: 0.5891 (m-80) REVERT: E 186 LEU cc_start: 0.4595 (OUTLIER) cc_final: 0.4045 (mp) REVERT: E 190 GLN cc_start: 0.5516 (mp10) cc_final: 0.4694 (tp-100) REVERT: F 34 MET cc_start: 0.8395 (mmt) cc_final: 0.7979 (mmp) REVERT: F 216 ARG cc_start: 0.8204 (mmm160) cc_final: 0.7886 (tpt90) REVERT: G 40 ARG cc_start: 0.7638 (tpp80) cc_final: 0.6989 (mpt180) REVERT: G 195 ARG cc_start: 0.7239 (mmm160) cc_final: 0.6422 (mpp-170) REVERT: G 211 THR cc_start: 0.4830 (OUTLIER) cc_final: 0.4443 (m) REVERT: H 52 ASN cc_start: 0.7049 (OUTLIER) cc_final: 0.6120 (m-40) REVERT: H 73 ASP cc_start: 0.6600 (t70) cc_final: 0.6394 (t70) REVERT: H 89 GLU cc_start: 0.7521 (pm20) cc_final: 0.7142 (pm20) REVERT: H 150 ASP cc_start: 0.7540 (m-30) cc_final: 0.7179 (t0) REVERT: H 188 VAL cc_start: 0.5473 (p) cc_final: 0.4699 (p) REVERT: H 210 ASN cc_start: 0.7940 (t0) cc_final: 0.7667 (t0) REVERT: I 4 MET cc_start: 0.7925 (mmm) cc_final: 0.7373 (mmm) REVERT: I 62 ARG cc_start: 0.7747 (mtm-85) cc_final: 0.7502 (mtm180) REVERT: I 90 TYR cc_start: 0.7594 (m-80) cc_final: 0.7363 (m-10) outliers start: 159 outliers final: 112 residues processed: 396 average time/residue: 0.4578 time to fit residues: 303.3302 Evaluate side-chains 349 residues out of total 3948 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 124 poor density : 225 time to evaluate : 4.498 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 16 VAL Chi-restraints excluded: chain A residue 32 PHE Chi-restraints excluded: chain A residue 125 ASN Chi-restraints excluded: chain A residue 145 TYR Chi-restraints excluded: chain A residue 189 LEU Chi-restraints excluded: chain A residue 208 THR Chi-restraints excluded: chain A residue 235 ILE Chi-restraints excluded: chain A residue 248 TYR Chi-restraints excluded: chain A residue 256 SER Chi-restraints excluded: chain A residue 398 ASP Chi-restraints excluded: chain A residue 408 ARG Chi-restraints excluded: chain A residue 428 ASP Chi-restraints excluded: chain A residue 433 VAL Chi-restraints excluded: chain A residue 461 LEU Chi-restraints excluded: chain A residue 472 ILE Chi-restraints excluded: chain A residue 553 THR Chi-restraints excluded: chain A residue 597 VAL Chi-restraints excluded: chain A residue 599 THR Chi-restraints excluded: chain A residue 719 THR Chi-restraints excluded: chain A residue 739 THR Chi-restraints excluded: chain A residue 984 LEU Chi-restraints excluded: chain A residue 990 GLU Chi-restraints excluded: chain B residue 16 VAL Chi-restraints excluded: chain B residue 52 GLN Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 87 ASN Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 208 THR Chi-restraints excluded: chain B residue 229 LEU Chi-restraints excluded: chain B residue 274 THR Chi-restraints excluded: chain B residue 284 THR Chi-restraints excluded: chain B residue 312 ILE Chi-restraints excluded: chain B residue 318 PHE Chi-restraints excluded: chain B residue 320 VAL Chi-restraints excluded: chain B residue 336 CYS Chi-restraints excluded: chain B residue 347 PHE Chi-restraints excluded: chain B residue 356 LYS Chi-restraints excluded: chain B residue 415 THR Chi-restraints excluded: chain B residue 418 ILE Chi-restraints excluded: chain B residue 428 ASP Chi-restraints excluded: chain B residue 441 LEU Chi-restraints excluded: chain B residue 442 ASP Chi-restraints excluded: chain B residue 455 LEU Chi-restraints excluded: chain B residue 456 PHE Chi-restraints excluded: chain B residue 489 TYR Chi-restraints excluded: chain B residue 500 THR Chi-restraints excluded: chain B residue 510 VAL Chi-restraints excluded: chain B residue 546 LEU Chi-restraints excluded: chain B residue 549 THR Chi-restraints excluded: chain B residue 553 THR Chi-restraints excluded: chain B residue 616 ASN Chi-restraints excluded: chain B residue 745 ASP Chi-restraints excluded: chain B residue 752 LEU Chi-restraints excluded: chain B residue 795 LYS Chi-restraints excluded: chain B residue 858 LEU Chi-restraints excluded: chain B residue 881 THR Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 978 ASN Chi-restraints excluded: chain B residue 1043 CYS Chi-restraints excluded: chain B residue 1096 VAL Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain B residue 1105 THR Chi-restraints excluded: chain C residue 120 VAL Chi-restraints excluded: chain C residue 284 THR Chi-restraints excluded: chain C residue 314 GLN Chi-restraints excluded: chain C residue 318 PHE Chi-restraints excluded: chain C residue 336 CYS Chi-restraints excluded: chain C residue 368 LEU Chi-restraints excluded: chain C residue 449 TYR Chi-restraints excluded: chain C residue 461 LEU Chi-restraints excluded: chain C residue 565 PHE Chi-restraints excluded: chain C residue 572 THR Chi-restraints excluded: chain C residue 599 THR Chi-restraints excluded: chain C residue 604 THR Chi-restraints excluded: chain C residue 615 VAL Chi-restraints excluded: chain C residue 753 LEU Chi-restraints excluded: chain C residue 785 VAL Chi-restraints excluded: chain C residue 976 VAL Chi-restraints excluded: chain C residue 1043 CYS Chi-restraints excluded: chain C residue 1077 THR Chi-restraints excluded: chain D residue 60 TYR Chi-restraints excluded: chain D residue 70 ILE Chi-restraints excluded: chain D residue 189 THR Chi-restraints excluded: chain D residue 190 VAL Chi-restraints excluded: chain D residue 202 CYS Chi-restraints excluded: chain D residue 205 ASN Chi-restraints excluded: chain E residue 2 ILE Chi-restraints excluded: chain E residue 17 THR Chi-restraints excluded: chain E residue 53 ASN Chi-restraints excluded: chain E residue 81 LEU Chi-restraints excluded: chain E residue 110 THR Chi-restraints excluded: chain E residue 112 LEU Chi-restraints excluded: chain E residue 120 SER Chi-restraints excluded: chain E residue 142 ILE Chi-restraints excluded: chain E residue 169 THR Chi-restraints excluded: chain E residue 186 LEU Chi-restraints excluded: chain E residue 204 GLU Chi-restraints excluded: chain E residue 207 THR Chi-restraints excluded: chain F residue 74 ASN Chi-restraints excluded: chain F residue 76 LYS Chi-restraints excluded: chain F residue 127 VAL Chi-restraints excluded: chain F residue 172 PHE Chi-restraints excluded: chain F residue 189 THR Chi-restraints excluded: chain G residue 16 LYS Chi-restraints excluded: chain G residue 24 ARG Chi-restraints excluded: chain G residue 67 ILE Chi-restraints excluded: chain G residue 130 GLU Chi-restraints excluded: chain G residue 165 VAL Chi-restraints excluded: chain G residue 189 GLU Chi-restraints excluded: chain G residue 192 LYS Chi-restraints excluded: chain G residue 194 HIS Chi-restraints excluded: chain G residue 211 THR Chi-restraints excluded: chain H residue 52 ASN Chi-restraints excluded: chain H residue 107 ASP Chi-restraints excluded: chain H residue 137 THR Chi-restraints excluded: chain H residue 172 PHE Chi-restraints excluded: chain H residue 190 VAL Chi-restraints excluded: chain H residue 201 ILE Chi-restraints excluded: chain H residue 213 VAL Chi-restraints excluded: chain I residue 46 THR Chi-restraints excluded: chain I residue 52 ASP Chi-restraints excluded: chain I residue 99 HIS Chi-restraints excluded: chain I residue 169 THR Chi-restraints excluded: chain I residue 192 LYS Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 450 random chunks: chunk 362 optimal weight: 6.9990 chunk 246 optimal weight: 3.9990 chunk 6 optimal weight: 1.9990 chunk 323 optimal weight: 0.5980 chunk 179 optimal weight: 0.9980 chunk 371 optimal weight: 0.2980 chunk 300 optimal weight: 1.9990 chunk 0 optimal weight: 8.9990 chunk 222 optimal weight: 0.6980 chunk 390 optimal weight: 0.9990 chunk 109 optimal weight: 0.7980 overall best weight: 0.6780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 690 GLN B 30 ASN B1002 GLN ** B1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 437 ASN C 774 GLN C 955 ASN ** D 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 74 ASN ** F 206 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 38 GLN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7906 moved from start: 0.3799 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 36438 Z= 0.185 Angle : 0.547 9.236 49656 Z= 0.277 Chirality : 0.044 0.486 5748 Planarity : 0.004 0.082 6375 Dihedral : 6.378 95.927 5881 Min Nonbonded Distance : 2.104 Molprobity Statistics. All-atom Clashscore : 9.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.80 % Favored : 91.20 % Rotamer: Outliers : 3.18 % Allowed : 13.99 % Favored : 82.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % 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: -2.47 (0.12), residues: 4512 helix: 2.13 (0.22), residues: 635 sheet: -1.70 (0.15), residues: 1160 loop : -2.69 (0.11), residues: 2717 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP H 160 HIS 0.004 0.001 HIS G 203 PHE 0.014 0.001 PHE B 86 TYR 0.021 0.001 TYR G 50 ARG 0.008 0.000 ARG F 216 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9024 Ramachandran restraints generated. 4512 Oldfield, 0 Emsley, 4512 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9024 Ramachandran restraints generated. 4512 Oldfield, 0 Emsley, 4512 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 382 residues out of total 3948 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 124 poor density : 258 time to evaluate : 3.902 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 177 MET cc_start: 0.4196 (ptp) cc_final: 0.3735 (pmm) REVERT: A 248 TYR cc_start: 0.7177 (OUTLIER) cc_final: 0.5435 (t80) REVERT: A 452 LEU cc_start: 0.8397 (mt) cc_final: 0.8171 (mt) REVERT: B 153 MET cc_start: 0.7470 (ptp) cc_final: 0.7178 (ppp) REVERT: B 177 MET cc_start: 0.7372 (ttp) cc_final: 0.6310 (mmt) REVERT: B 224 GLU cc_start: 0.7510 (OUTLIER) cc_final: 0.7253 (mt-10) REVERT: B 347 PHE cc_start: 0.7223 (OUTLIER) cc_final: 0.6154 (m-80) REVERT: B 356 LYS cc_start: 0.8450 (OUTLIER) cc_final: 0.8027 (tptp) REVERT: B 752 LEU cc_start: 0.9110 (OUTLIER) cc_final: 0.8828 (mp) REVERT: B 856 ASN cc_start: 0.8724 (m110) cc_final: 0.8462 (m-40) REVERT: B 858 LEU cc_start: 0.9101 (OUTLIER) cc_final: 0.8765 (pp) REVERT: B 1029 MET cc_start: 0.8839 (tpp) cc_final: 0.8574 (ttm) REVERT: C 153 MET cc_start: 0.8819 (tpp) cc_final: 0.7413 (mtt) REVERT: C 314 GLN cc_start: 0.8699 (OUTLIER) cc_final: 0.7806 (tt0) REVERT: C 515 PHE cc_start: 0.7939 (m-80) cc_final: 0.7389 (m-80) REVERT: C 949 GLN cc_start: 0.7665 (tp40) cc_final: 0.7317 (tp-100) REVERT: C 1029 MET cc_start: 0.8738 (tpp) cc_final: 0.8405 (ttm) REVERT: E 142 ILE cc_start: 0.6550 (OUTLIER) cc_final: 0.6221 (mt) REVERT: E 145 PHE cc_start: 0.6366 (p90) cc_final: 0.5773 (p90) REVERT: E 178 TYR cc_start: 0.6400 (m-80) cc_final: 0.5976 (m-80) REVERT: E 186 LEU cc_start: 0.4557 (OUTLIER) cc_final: 0.3994 (mp) REVERT: F 34 MET cc_start: 0.8348 (mmt) cc_final: 0.7830 (mmp) REVERT: F 216 ARG cc_start: 0.8235 (mmm160) cc_final: 0.7988 (mmm160) REVERT: G 40 ARG cc_start: 0.7589 (tpp80) cc_final: 0.6947 (mpt180) REVERT: G 189 GLU cc_start: 0.7620 (OUTLIER) cc_final: 0.7352 (pp20) REVERT: G 195 ARG cc_start: 0.7209 (mmm160) cc_final: 0.6592 (mmm160) REVERT: G 211 THR cc_start: 0.4619 (OUTLIER) cc_final: 0.4268 (m) REVERT: H 87 ARG cc_start: 0.6619 (mtp-110) cc_final: 0.6351 (mtp-110) REVERT: H 150 ASP cc_start: 0.7602 (m-30) cc_final: 0.7204 (t0) REVERT: H 160 TRP cc_start: 0.6500 (m-10) cc_final: 0.6190 (m-10) REVERT: H 188 VAL cc_start: 0.5456 (p) cc_final: 0.4163 (p) REVERT: H 210 ASN cc_start: 0.7968 (t0) cc_final: 0.7700 (t0) REVERT: I 4 MET cc_start: 0.7910 (mmm) cc_final: 0.7365 (mmm) REVERT: I 36 TRP cc_start: 0.7553 (m100) cc_final: 0.7232 (m100) REVERT: I 90 TYR cc_start: 0.7585 (m-80) cc_final: 0.6979 (m-10) outliers start: 124 outliers final: 83 residues processed: 366 average time/residue: 0.4878 time to fit residues: 297.2897 Evaluate side-chains 330 residues out of total 3948 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 94 poor density : 236 time to evaluate : 4.335 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 16 VAL Chi-restraints excluded: chain A residue 208 THR Chi-restraints excluded: chain A residue 235 ILE Chi-restraints excluded: chain A residue 248 TYR Chi-restraints excluded: chain A residue 256 SER Chi-restraints excluded: chain A residue 433 VAL Chi-restraints excluded: chain A residue 461 LEU Chi-restraints excluded: chain A residue 478 THR Chi-restraints excluded: chain A residue 599 THR Chi-restraints excluded: chain A residue 990 GLU Chi-restraints excluded: chain B residue 16 VAL Chi-restraints excluded: chain B residue 52 GLN Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 87 ASN Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 224 GLU Chi-restraints excluded: chain B residue 229 LEU Chi-restraints excluded: chain B residue 274 THR Chi-restraints excluded: chain B residue 290 ASP Chi-restraints excluded: chain B residue 312 ILE Chi-restraints excluded: chain B residue 318 PHE Chi-restraints excluded: chain B residue 336 CYS Chi-restraints excluded: chain B residue 338 PHE Chi-restraints excluded: chain B residue 347 PHE Chi-restraints excluded: chain B residue 356 LYS Chi-restraints excluded: chain B residue 418 ILE Chi-restraints excluded: chain B residue 428 ASP Chi-restraints excluded: chain B residue 441 LEU Chi-restraints excluded: chain B residue 442 ASP Chi-restraints excluded: chain B residue 455 LEU Chi-restraints excluded: chain B residue 456 PHE Chi-restraints excluded: chain B residue 489 TYR Chi-restraints excluded: chain B residue 500 THR Chi-restraints excluded: chain B residue 510 VAL Chi-restraints excluded: chain B residue 546 LEU Chi-restraints excluded: chain B residue 553 THR Chi-restraints excluded: chain B residue 745 ASP Chi-restraints excluded: chain B residue 752 LEU Chi-restraints excluded: chain B residue 795 LYS Chi-restraints excluded: chain B residue 858 LEU Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 978 ASN Chi-restraints excluded: chain B residue 1081 ILE Chi-restraints excluded: chain B residue 1096 VAL Chi-restraints excluded: chain C residue 120 VAL Chi-restraints excluded: chain C residue 244 LEU Chi-restraints excluded: chain C residue 284 THR Chi-restraints excluded: chain C residue 314 GLN Chi-restraints excluded: chain C residue 318 PHE Chi-restraints excluded: chain C residue 336 CYS Chi-restraints excluded: chain C residue 368 LEU Chi-restraints excluded: chain C residue 449 TYR Chi-restraints excluded: chain C residue 461 LEU Chi-restraints excluded: chain C residue 495 TYR Chi-restraints excluded: chain C residue 551 VAL Chi-restraints excluded: chain C residue 565 PHE Chi-restraints excluded: chain C residue 572 THR Chi-restraints excluded: chain C residue 604 THR Chi-restraints excluded: chain C residue 615 VAL Chi-restraints excluded: chain C residue 753 LEU Chi-restraints excluded: chain C residue 785 VAL Chi-restraints excluded: chain C residue 976 VAL Chi-restraints excluded: chain C residue 1043 CYS Chi-restraints excluded: chain C residue 1072 GLU Chi-restraints excluded: chain C residue 1077 THR Chi-restraints excluded: chain D residue 60 TYR Chi-restraints excluded: chain D residue 190 VAL Chi-restraints excluded: chain D residue 205 ASN Chi-restraints excluded: chain E residue 2 ILE Chi-restraints excluded: chain E residue 110 THR Chi-restraints excluded: chain E residue 142 ILE Chi-restraints excluded: chain E residue 169 THR Chi-restraints excluded: chain E residue 186 LEU Chi-restraints excluded: chain E residue 204 GLU Chi-restraints excluded: chain E residue 207 THR Chi-restraints excluded: chain F residue 127 VAL Chi-restraints excluded: chain F residue 172 PHE Chi-restraints excluded: chain G residue 4 MET Chi-restraints excluded: chain G residue 16 LYS Chi-restraints excluded: chain G residue 24 ARG Chi-restraints excluded: chain G residue 67 ILE Chi-restraints excluded: chain G residue 130 GLU Chi-restraints excluded: chain G residue 150 VAL Chi-restraints excluded: chain G residue 165 VAL Chi-restraints excluded: chain G residue 189 GLU Chi-restraints excluded: chain G residue 192 LYS Chi-restraints excluded: chain G residue 211 THR Chi-restraints excluded: chain H residue 137 THR Chi-restraints excluded: chain H residue 172 PHE Chi-restraints excluded: chain H residue 201 ILE Chi-restraints excluded: chain H residue 213 VAL Chi-restraints excluded: chain I residue 52 ASP Chi-restraints excluded: chain I residue 192 LYS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 450 random chunks: chunk 146 optimal weight: 0.9980 chunk 391 optimal weight: 5.9990 chunk 85 optimal weight: 1.9990 chunk 255 optimal weight: 7.9990 chunk 107 optimal weight: 7.9990 chunk 435 optimal weight: 9.9990 chunk 361 optimal weight: 7.9990 chunk 201 optimal weight: 2.9990 chunk 36 optimal weight: 2.9990 chunk 144 optimal weight: 0.9980 chunk 228 optimal weight: 0.7980 overall best weight: 1.5584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 542 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 245 HIS B1048 HIS C 370 ASN ** C 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 437 ASN C 774 GLN ** C1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 52 ASN F 74 ASN ** F 206 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7963 moved from start: 0.4160 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.092 36438 Z= 0.339 Angle : 0.619 9.197 49656 Z= 0.315 Chirality : 0.046 0.409 5748 Planarity : 0.004 0.056 6375 Dihedral : 6.646 96.807 5875 Min Nonbonded Distance : 2.058 Molprobity Statistics. All-atom Clashscore : 10.58 Ramachandran Plot: Outliers : 0.02 % Allowed : 11.26 % Favored : 88.72 % Rotamer: Outliers : 4.08 % Allowed : 13.63 % Favored : 82.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % 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: -2.55 (0.12), residues: 4512 helix: 1.82 (0.21), residues: 642 sheet: -1.70 (0.15), residues: 1150 loop : -2.72 (0.11), residues: 2720 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP D 109 HIS 0.010 0.001 HIS B1064 PHE 0.023 0.002 PHE B 429 TYR 0.019 0.002 TYR G 50 ARG 0.008 0.001 ARG A 408 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9024 Ramachandran restraints generated. 4512 Oldfield, 0 Emsley, 4512 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9024 Ramachandran restraints generated. 4512 Oldfield, 0 Emsley, 4512 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 405 residues out of total 3948 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 159 poor density : 246 time to evaluate : 4.098 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: A 248 TYR cc_start: 0.7236 (OUTLIER) cc_final: 0.5504 (t80) REVERT: A 452 LEU cc_start: 0.8434 (mt) cc_final: 0.8219 (mt) REVERT: A 472 ILE cc_start: 0.6032 (OUTLIER) cc_final: 0.5791 (mp) REVERT: A 542 ASN cc_start: 0.9011 (OUTLIER) cc_final: 0.8717 (t0) REVERT: A 599 THR cc_start: 0.9179 (OUTLIER) cc_final: 0.8876 (p) REVERT: A 981 LEU cc_start: 0.8241 (pp) cc_final: 0.7973 (tt) REVERT: B 153 MET cc_start: 0.7348 (OUTLIER) cc_final: 0.6881 (ppp) REVERT: B 177 MET cc_start: 0.7394 (ttp) cc_final: 0.6268 (mmt) REVERT: B 347 PHE cc_start: 0.7287 (OUTLIER) cc_final: 0.6118 (m-80) REVERT: B 356 LYS cc_start: 0.8695 (OUTLIER) cc_final: 0.8398 (tptp) REVERT: B 752 LEU cc_start: 0.9092 (OUTLIER) cc_final: 0.8768 (mp) REVERT: B 856 ASN cc_start: 0.8745 (m110) cc_final: 0.8490 (m-40) REVERT: B 858 LEU cc_start: 0.9111 (OUTLIER) cc_final: 0.8760 (pp) REVERT: B 1029 MET cc_start: 0.8868 (tpp) cc_final: 0.8608 (ttm) REVERT: C 314 GLN cc_start: 0.8734 (OUTLIER) cc_final: 0.7813 (tt0) REVERT: C 515 PHE cc_start: 0.7932 (m-80) cc_final: 0.7427 (m-80) REVERT: C 1029 MET cc_start: 0.8777 (tpp) cc_final: 0.8495 (ttm) REVERT: E 142 ILE cc_start: 0.6604 (OUTLIER) cc_final: 0.6295 (mt) REVERT: E 145 PHE cc_start: 0.6559 (p90) cc_final: 0.5924 (p90) REVERT: E 178 TYR cc_start: 0.6607 (m-80) cc_final: 0.6192 (m-80) REVERT: F 34 MET cc_start: 0.8408 (mmt) cc_final: 0.8027 (mmp) REVERT: F 216 ARG cc_start: 0.8300 (mmm160) cc_final: 0.8005 (mmm160) REVERT: G 40 ARG cc_start: 0.7589 (tpp80) cc_final: 0.6955 (mpt180) REVERT: G 189 GLU cc_start: 0.7660 (OUTLIER) cc_final: 0.7394 (pp20) REVERT: G 195 ARG cc_start: 0.7158 (mmm160) cc_final: 0.6533 (mmm160) REVERT: G 211 THR cc_start: 0.4790 (OUTLIER) cc_final: 0.4428 (m) REVERT: H 52 ASN cc_start: 0.6988 (OUTLIER) cc_final: 0.6057 (m-40) REVERT: H 150 ASP cc_start: 0.7608 (m-30) cc_final: 0.7213 (t0) REVERT: H 188 VAL cc_start: 0.5487 (p) cc_final: 0.5277 (p) REVERT: H 210 ASN cc_start: 0.7919 (t0) cc_final: 0.7108 (t0) REVERT: I 4 MET cc_start: 0.8010 (mmm) cc_final: 0.7407 (mmm) REVERT: I 36 TRP cc_start: 0.7672 (m100) cc_final: 0.7339 (m100) REVERT: I 40 ARG cc_start: 0.7579 (tpp80) cc_final: 0.7250 (mmt-90) REVERT: I 90 TYR cc_start: 0.7569 (m-80) cc_final: 0.7006 (m-10) outliers start: 159 outliers final: 110 residues processed: 383 average time/residue: 0.4682 time to fit residues: 299.2180 Evaluate side-chains 351 residues out of total 3948 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 124 poor density : 227 time to evaluate : 4.163 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 16 VAL Chi-restraints excluded: chain A residue 32 PHE Chi-restraints excluded: chain A residue 125 ASN Chi-restraints excluded: chain A residue 208 THR Chi-restraints excluded: chain A residue 235 ILE Chi-restraints excluded: chain A residue 240 THR Chi-restraints excluded: chain A residue 248 TYR Chi-restraints excluded: chain A residue 256 SER Chi-restraints excluded: chain A residue 398 ASP Chi-restraints excluded: chain A residue 433 VAL Chi-restraints excluded: chain A residue 461 LEU Chi-restraints excluded: chain A residue 472 ILE Chi-restraints excluded: chain A residue 478 THR Chi-restraints excluded: chain A residue 510 VAL Chi-restraints excluded: chain A residue 542 ASN Chi-restraints excluded: chain A residue 590 CYS Chi-restraints excluded: chain A residue 597 VAL Chi-restraints excluded: chain A residue 599 THR Chi-restraints excluded: chain A residue 719 THR Chi-restraints excluded: chain A residue 984 LEU Chi-restraints excluded: chain A residue 990 GLU Chi-restraints excluded: chain A residue 1105 THR Chi-restraints excluded: chain B residue 16 VAL Chi-restraints excluded: chain B residue 52 GLN Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 87 ASN Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 153 MET Chi-restraints excluded: chain B residue 208 THR Chi-restraints excluded: chain B residue 229 LEU Chi-restraints excluded: chain B residue 274 THR Chi-restraints excluded: chain B residue 284 THR Chi-restraints excluded: chain B residue 290 ASP Chi-restraints excluded: chain B residue 312 ILE Chi-restraints excluded: chain B residue 318 PHE Chi-restraints excluded: chain B residue 320 VAL Chi-restraints excluded: chain B residue 336 CYS Chi-restraints excluded: chain B residue 338 PHE Chi-restraints excluded: chain B residue 347 PHE Chi-restraints excluded: chain B residue 356 LYS Chi-restraints excluded: chain B residue 415 THR Chi-restraints excluded: chain B residue 418 ILE Chi-restraints excluded: chain B residue 428 ASP Chi-restraints excluded: chain B residue 441 LEU Chi-restraints excluded: chain B residue 442 ASP Chi-restraints excluded: chain B residue 455 LEU Chi-restraints excluded: chain B residue 456 PHE Chi-restraints excluded: chain B residue 489 TYR Chi-restraints excluded: chain B residue 500 THR Chi-restraints excluded: chain B residue 510 VAL Chi-restraints excluded: chain B residue 546 LEU Chi-restraints excluded: chain B residue 553 THR Chi-restraints excluded: chain B residue 649 CYS Chi-restraints excluded: chain B residue 745 ASP Chi-restraints excluded: chain B residue 752 LEU Chi-restraints excluded: chain B residue 795 LYS Chi-restraints excluded: chain B residue 858 LEU Chi-restraints excluded: chain B residue 867 ASP Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 978 ASN Chi-restraints excluded: chain B residue 1043 CYS Chi-restraints excluded: chain B residue 1074 ASN Chi-restraints excluded: chain B residue 1081 ILE Chi-restraints excluded: chain B residue 1096 VAL Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain C residue 120 VAL Chi-restraints excluded: chain C residue 284 THR Chi-restraints excluded: chain C residue 314 GLN Chi-restraints excluded: chain C residue 318 PHE Chi-restraints excluded: chain C residue 336 CYS Chi-restraints excluded: chain C residue 343 ASN Chi-restraints excluded: chain C residue 368 LEU Chi-restraints excluded: chain C residue 449 TYR Chi-restraints excluded: chain C residue 461 LEU Chi-restraints excluded: chain C residue 478 THR Chi-restraints excluded: chain C residue 551 VAL Chi-restraints excluded: chain C residue 565 PHE Chi-restraints excluded: chain C residue 572 THR Chi-restraints excluded: chain C residue 599 THR Chi-restraints excluded: chain C residue 604 THR Chi-restraints excluded: chain C residue 615 VAL Chi-restraints excluded: chain C residue 785 VAL Chi-restraints excluded: chain C residue 976 VAL Chi-restraints excluded: chain C residue 1043 CYS Chi-restraints excluded: chain C residue 1072 GLU Chi-restraints excluded: chain D residue 60 TYR Chi-restraints excluded: chain D residue 70 ILE Chi-restraints excluded: chain D residue 189 THR Chi-restraints excluded: chain D residue 190 VAL Chi-restraints excluded: chain D residue 205 ASN Chi-restraints excluded: chain E residue 2 ILE Chi-restraints excluded: chain E residue 110 THR Chi-restraints excluded: chain E residue 112 LEU Chi-restraints excluded: chain E residue 142 ILE Chi-restraints excluded: chain E residue 169 THR Chi-restraints excluded: chain E residue 186 LEU Chi-restraints excluded: chain E residue 204 GLU Chi-restraints excluded: chain E residue 207 THR Chi-restraints excluded: chain F residue 73 ASP Chi-restraints excluded: chain F residue 127 VAL Chi-restraints excluded: chain F residue 172 PHE Chi-restraints excluded: chain G residue 4 MET Chi-restraints excluded: chain G residue 16 LYS Chi-restraints excluded: chain G residue 24 ARG Chi-restraints excluded: chain G residue 67 ILE Chi-restraints excluded: chain G residue 130 GLU Chi-restraints excluded: chain G residue 150 VAL Chi-restraints excluded: chain G residue 165 VAL Chi-restraints excluded: chain G residue 189 GLU Chi-restraints excluded: chain G residue 192 LYS Chi-restraints excluded: chain G residue 211 THR Chi-restraints excluded: chain H residue 52 ASN Chi-restraints excluded: chain H residue 107 ASP Chi-restraints excluded: chain H residue 137 THR Chi-restraints excluded: chain H residue 172 PHE Chi-restraints excluded: chain H residue 190 VAL Chi-restraints excluded: chain H residue 201 ILE Chi-restraints excluded: chain H residue 213 VAL Chi-restraints excluded: chain I residue 46 THR Chi-restraints excluded: chain I residue 52 ASP Chi-restraints excluded: chain I residue 99 HIS Chi-restraints excluded: chain I residue 169 THR Chi-restraints excluded: chain I residue 192 LYS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 450 random chunks: chunk 419 optimal weight: 4.9990 chunk 49 optimal weight: 0.0470 chunk 248 optimal weight: 0.8980 chunk 317 optimal weight: 0.0470 chunk 246 optimal weight: 0.9990 chunk 366 optimal weight: 2.9990 chunk 243 optimal weight: 0.0470 chunk 433 optimal weight: 0.0010 chunk 271 optimal weight: 2.9990 chunk 264 optimal weight: 8.9990 chunk 200 optimal weight: 0.5980 overall best weight: 0.1480 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 474 GLN ** C 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 437 ASN ** D 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 74 ASN ** F 206 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 176 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7873 moved from start: 0.4019 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.046 36438 Z= 0.140 Angle : 0.533 9.353 49656 Z= 0.269 Chirality : 0.044 0.361 5748 Planarity : 0.004 0.053 6375 Dihedral : 6.118 95.259 5875 Min Nonbonded Distance : 2.112 Molprobity Statistics. All-atom Clashscore : 8.73 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.56 % Favored : 92.44 % Rotamer: Outliers : 2.62 % Allowed : 15.06 % Favored : 82.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.17 (0.12), residues: 4512 helix: 2.44 (0.22), residues: 638 sheet: -1.46 (0.15), residues: 1120 loop : -2.54 (0.11), residues: 2754 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP C 353 HIS 0.004 0.001 HIS I 8 PHE 0.026 0.001 PHE A 133 TYR 0.021 0.001 TYR G 50 ARG 0.007 0.000 ARG H 87 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9024 Ramachandran restraints generated. 4512 Oldfield, 0 Emsley, 4512 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9024 Ramachandran restraints generated. 4512 Oldfield, 0 Emsley, 4512 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 364 residues out of total 3948 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 102 poor density : 262 time to evaluate : 4.133 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: A 179 LEU cc_start: 0.7516 (OUTLIER) cc_final: 0.7240 (mt) REVERT: A 239 GLN cc_start: 0.7564 (tm-30) cc_final: 0.7340 (tm-30) REVERT: A 248 TYR cc_start: 0.7097 (OUTLIER) cc_final: 0.5438 (t80) REVERT: A 452 LEU cc_start: 0.8334 (mt) cc_final: 0.8110 (mt) REVERT: A 981 LEU cc_start: 0.8299 (pp) cc_final: 0.8016 (tt) REVERT: B 153 MET cc_start: 0.7293 (ptp) cc_final: 0.6922 (ppp) REVERT: B 177 MET cc_start: 0.7346 (ttp) cc_final: 0.6281 (mmt) REVERT: B 347 PHE cc_start: 0.7191 (OUTLIER) cc_final: 0.6161 (m-80) REVERT: B 856 ASN cc_start: 0.8627 (m110) cc_final: 0.8419 (m-40) REVERT: B 858 LEU cc_start: 0.9071 (OUTLIER) cc_final: 0.8719 (pp) REVERT: B 1029 MET cc_start: 0.8814 (tpp) cc_final: 0.8595 (ttm) REVERT: C 153 MET cc_start: 0.8662 (tpp) cc_final: 0.7282 (mtt) REVERT: C 515 PHE cc_start: 0.8015 (m-80) cc_final: 0.7621 (m-10) REVERT: C 1029 MET cc_start: 0.8720 (tpp) cc_final: 0.8386 (ttm) REVERT: E 145 PHE cc_start: 0.5939 (p90) cc_final: 0.5269 (p90) REVERT: E 178 TYR cc_start: 0.6659 (m-80) cc_final: 0.6226 (m-80) REVERT: G 40 ARG cc_start: 0.7616 (tpp80) cc_final: 0.6938 (mmt90) REVERT: G 189 GLU cc_start: 0.7635 (OUTLIER) cc_final: 0.7373 (pp20) REVERT: G 195 ARG cc_start: 0.7164 (mmm160) cc_final: 0.6556 (mmm160) REVERT: G 211 THR cc_start: 0.4557 (OUTLIER) cc_final: 0.4284 (m) REVERT: H 150 ASP cc_start: 0.7638 (m-30) cc_final: 0.7252 (t0) REVERT: I 4 MET cc_start: 0.7929 (mmm) cc_final: 0.7409 (mmm) REVERT: I 36 TRP cc_start: 0.7524 (m100) cc_final: 0.7175 (m100) REVERT: I 90 TYR cc_start: 0.7589 (m-80) cc_final: 0.7366 (m-80) outliers start: 102 outliers final: 71 residues processed: 351 average time/residue: 0.4629 time to fit residues: 271.2982 Evaluate side-chains 318 residues out of total 3948 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 77 poor density : 241 time to evaluate : 4.002 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 16 VAL Chi-restraints excluded: chain A residue 179 LEU Chi-restraints excluded: chain A residue 240 THR Chi-restraints excluded: chain A residue 248 TYR Chi-restraints excluded: chain A residue 433 VAL Chi-restraints excluded: chain A residue 461 LEU Chi-restraints excluded: chain A residue 478 THR Chi-restraints excluded: chain A residue 599 THR Chi-restraints excluded: chain A residue 916 LEU Chi-restraints excluded: chain A residue 984 LEU Chi-restraints excluded: chain A residue 990 GLU Chi-restraints excluded: chain B residue 16 VAL Chi-restraints excluded: chain B residue 52 GLN Chi-restraints excluded: chain B residue 87 ASN Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 229 LEU Chi-restraints excluded: chain B residue 274 THR Chi-restraints excluded: chain B residue 290 ASP Chi-restraints excluded: chain B residue 312 ILE Chi-restraints excluded: chain B residue 336 CYS Chi-restraints excluded: chain B residue 338 PHE Chi-restraints excluded: chain B residue 347 PHE Chi-restraints excluded: chain B residue 415 THR Chi-restraints excluded: chain B residue 418 ILE Chi-restraints excluded: chain B residue 441 LEU Chi-restraints excluded: chain B residue 442 ASP Chi-restraints excluded: chain B residue 455 LEU Chi-restraints excluded: chain B residue 456 PHE Chi-restraints excluded: chain B residue 489 TYR Chi-restraints excluded: chain B residue 500 THR Chi-restraints excluded: chain B residue 510 VAL Chi-restraints excluded: chain B residue 546 LEU Chi-restraints excluded: chain B residue 858 LEU Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 978 ASN Chi-restraints excluded: chain B residue 1074 ASN Chi-restraints excluded: chain B residue 1105 THR Chi-restraints excluded: chain C residue 120 VAL Chi-restraints excluded: chain C residue 336 CYS Chi-restraints excluded: chain C residue 368 LEU Chi-restraints excluded: chain C residue 433 VAL Chi-restraints excluded: chain C residue 449 TYR Chi-restraints excluded: chain C residue 461 LEU Chi-restraints excluded: chain C residue 478 THR Chi-restraints excluded: chain C residue 565 PHE Chi-restraints excluded: chain C residue 572 THR Chi-restraints excluded: chain C residue 599 THR Chi-restraints excluded: chain C residue 615 VAL Chi-restraints excluded: chain C residue 785 VAL Chi-restraints excluded: chain C residue 976 VAL Chi-restraints excluded: chain C residue 1043 CYS Chi-restraints excluded: chain D residue 60 TYR Chi-restraints excluded: chain D residue 70 ILE Chi-restraints excluded: chain D residue 146 CYS Chi-restraints excluded: chain D residue 190 VAL Chi-restraints excluded: chain D residue 205 ASN Chi-restraints excluded: chain E residue 2 ILE Chi-restraints excluded: chain E residue 110 THR Chi-restraints excluded: chain E residue 112 LEU Chi-restraints excluded: chain E residue 169 THR Chi-restraints excluded: chain E residue 204 GLU Chi-restraints excluded: chain F residue 127 VAL Chi-restraints excluded: chain F residue 172 PHE Chi-restraints excluded: chain G residue 16 LYS Chi-restraints excluded: chain G residue 24 ARG Chi-restraints excluded: chain G residue 67 ILE Chi-restraints excluded: chain G residue 130 GLU Chi-restraints excluded: chain G residue 150 VAL Chi-restraints excluded: chain G residue 165 VAL Chi-restraints excluded: chain G residue 189 GLU Chi-restraints excluded: chain G residue 192 LYS Chi-restraints excluded: chain G residue 211 THR Chi-restraints excluded: chain H residue 172 PHE Chi-restraints excluded: chain H residue 200 TYR Chi-restraints excluded: chain H residue 201 ILE Chi-restraints excluded: chain H residue 213 VAL Chi-restraints excluded: chain I residue 192 LYS Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 450 random chunks: chunk 268 optimal weight: 0.6980 chunk 173 optimal weight: 1.9990 chunk 259 optimal weight: 0.9980 chunk 130 optimal weight: 1.9990 chunk 85 optimal weight: 1.9990 chunk 84 optimal weight: 0.7980 chunk 275 optimal weight: 1.9990 chunk 295 optimal weight: 2.9990 chunk 214 optimal weight: 5.9990 chunk 40 optimal weight: 0.0670 chunk 340 optimal weight: 0.6980 overall best weight: 0.6518 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 474 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 774 GLN ** D 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 74 ASN ** F 206 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 39 GLN H 210 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7902 moved from start: 0.4118 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 36438 Z= 0.181 Angle : 0.541 9.915 49656 Z= 0.272 Chirality : 0.044 0.320 5748 Planarity : 0.004 0.053 6375 Dihedral : 5.959 93.973 5867 Min Nonbonded Distance : 2.110 Molprobity Statistics. All-atom Clashscore : 8.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.87 % Favored : 91.13 % Rotamer: Outliers : 2.77 % Allowed : 15.11 % Favored : 82.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.09 (0.12), residues: 4512 helix: 2.47 (0.22), residues: 635 sheet: -1.37 (0.16), residues: 1121 loop : -2.49 (0.11), residues: 2756 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP E 154 HIS 0.004 0.001 HIS G 203 PHE 0.015 0.001 PHE B 429 TYR 0.024 0.001 TYR E 183 ARG 0.010 0.000 ARG F 216 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9024 Ramachandran restraints generated. 4512 Oldfield, 0 Emsley, 4512 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9024 Ramachandran restraints generated. 4512 Oldfield, 0 Emsley, 4512 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 355 residues out of total 3948 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 108 poor density : 247 time to evaluate : 4.485 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 144 TYR cc_start: 0.6762 (t80) cc_final: 0.6522 (t80) REVERT: A 239 GLN cc_start: 0.7714 (tm-30) cc_final: 0.7451 (tm-30) REVERT: A 248 TYR cc_start: 0.7118 (OUTLIER) cc_final: 0.5401 (t80) REVERT: A 452 LEU cc_start: 0.8330 (mt) cc_final: 0.8127 (mt) REVERT: A 599 THR cc_start: 0.9117 (OUTLIER) cc_final: 0.8824 (p) REVERT: A 981 LEU cc_start: 0.8309 (pp) cc_final: 0.8021 (tt) REVERT: B 153 MET cc_start: 0.7268 (ptp) cc_final: 0.6747 (ppp) REVERT: B 177 MET cc_start: 0.7335 (ttp) cc_final: 0.6266 (mmt) REVERT: B 347 PHE cc_start: 0.7249 (OUTLIER) cc_final: 0.6160 (m-80) REVERT: B 752 LEU cc_start: 0.9084 (OUTLIER) cc_final: 0.8812 (mp) REVERT: B 858 LEU cc_start: 0.9067 (OUTLIER) cc_final: 0.8720 (pp) REVERT: B 1029 MET cc_start: 0.8831 (tpp) cc_final: 0.8560 (ttm) REVERT: C 153 MET cc_start: 0.8715 (tpp) cc_final: 0.7319 (mtt) REVERT: C 314 GLN cc_start: 0.8691 (OUTLIER) cc_final: 0.7807 (tt0) REVERT: C 453 TYR cc_start: 0.6476 (p90) cc_final: 0.5662 (p90) REVERT: C 515 PHE cc_start: 0.8008 (m-80) cc_final: 0.7632 (m-10) REVERT: C 949 GLN cc_start: 0.7676 (tp40) cc_final: 0.7288 (tp-100) REVERT: C 1029 MET cc_start: 0.8771 (tpp) cc_final: 0.8368 (ttm) REVERT: E 145 PHE cc_start: 0.6070 (p90) cc_final: 0.5423 (p90) REVERT: E 178 TYR cc_start: 0.6771 (m-80) cc_final: 0.6295 (m-80) REVERT: F 216 ARG cc_start: 0.8227 (mmm160) cc_final: 0.7771 (tpt170) REVERT: G 40 ARG cc_start: 0.7588 (tpp80) cc_final: 0.6894 (mmt90) REVERT: G 189 GLU cc_start: 0.7647 (OUTLIER) cc_final: 0.7373 (pp20) REVERT: G 195 ARG cc_start: 0.7132 (mmm160) cc_final: 0.6509 (mmm160) REVERT: G 211 THR cc_start: 0.4600 (OUTLIER) cc_final: 0.4319 (m) REVERT: H 150 ASP cc_start: 0.7629 (m-30) cc_final: 0.7249 (t0) REVERT: H 210 ASN cc_start: 0.7932 (t0) cc_final: 0.7716 (t0) REVERT: I 4 MET cc_start: 0.7951 (mmm) cc_final: 0.7385 (mmm) REVERT: I 36 TRP cc_start: 0.7601 (m100) cc_final: 0.7254 (m100) REVERT: I 40 ARG cc_start: 0.7541 (tpp80) cc_final: 0.7046 (tpp-160) REVERT: I 90 TYR cc_start: 0.7846 (m-80) cc_final: 0.7382 (m-80) outliers start: 108 outliers final: 84 residues processed: 344 average time/residue: 0.4733 time to fit residues: 273.9768 Evaluate side-chains 327 residues out of total 3948 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 92 poor density : 235 time to evaluate : 4.198 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 16 VAL Chi-restraints excluded: chain A residue 240 THR Chi-restraints excluded: chain A residue 248 TYR Chi-restraints excluded: chain A residue 398 ASP Chi-restraints excluded: chain A residue 433 VAL Chi-restraints excluded: chain A residue 461 LEU Chi-restraints excluded: chain A residue 478 THR Chi-restraints excluded: chain A residue 590 CYS Chi-restraints excluded: chain A residue 597 VAL Chi-restraints excluded: chain A residue 599 THR Chi-restraints excluded: chain A residue 859 THR Chi-restraints excluded: chain A residue 916 LEU Chi-restraints excluded: chain A residue 984 LEU Chi-restraints excluded: chain A residue 990 GLU Chi-restraints excluded: chain B residue 16 VAL Chi-restraints excluded: chain B residue 52 GLN Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 87 ASN Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 229 LEU Chi-restraints excluded: chain B residue 274 THR Chi-restraints excluded: chain B residue 284 THR Chi-restraints excluded: chain B residue 290 ASP Chi-restraints excluded: chain B residue 312 ILE Chi-restraints excluded: chain B residue 318 PHE Chi-restraints excluded: chain B residue 336 CYS Chi-restraints excluded: chain B residue 338 PHE Chi-restraints excluded: chain B residue 347 PHE Chi-restraints excluded: chain B residue 415 THR Chi-restraints excluded: chain B residue 418 ILE Chi-restraints excluded: chain B residue 441 LEU Chi-restraints excluded: chain B residue 442 ASP Chi-restraints excluded: chain B residue 455 LEU Chi-restraints excluded: chain B residue 456 PHE Chi-restraints excluded: chain B residue 500 THR Chi-restraints excluded: chain B residue 510 VAL Chi-restraints excluded: chain B residue 546 LEU Chi-restraints excluded: chain B residue 752 LEU Chi-restraints excluded: chain B residue 858 LEU Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 978 ASN Chi-restraints excluded: chain B residue 1074 ASN Chi-restraints excluded: chain B residue 1077 THR Chi-restraints excluded: chain B residue 1096 VAL Chi-restraints excluded: chain B residue 1105 THR Chi-restraints excluded: chain C residue 120 VAL Chi-restraints excluded: chain C residue 240 THR Chi-restraints excluded: chain C residue 314 GLN Chi-restraints excluded: chain C residue 336 CYS Chi-restraints excluded: chain C residue 368 LEU Chi-restraints excluded: chain C residue 449 TYR Chi-restraints excluded: chain C residue 461 LEU Chi-restraints excluded: chain C residue 478 THR Chi-restraints excluded: chain C residue 565 PHE Chi-restraints excluded: chain C residue 572 THR Chi-restraints excluded: chain C residue 599 THR Chi-restraints excluded: chain C residue 604 THR Chi-restraints excluded: chain C residue 615 VAL Chi-restraints excluded: chain C residue 976 VAL Chi-restraints excluded: chain C residue 1043 CYS Chi-restraints excluded: chain C residue 1072 GLU Chi-restraints excluded: chain D residue 60 TYR Chi-restraints excluded: chain D residue 70 ILE Chi-restraints excluded: chain D residue 146 CYS Chi-restraints excluded: chain D residue 190 VAL Chi-restraints excluded: chain D residue 205 ASN Chi-restraints excluded: chain E residue 2 ILE Chi-restraints excluded: chain E residue 110 THR Chi-restraints excluded: chain E residue 112 LEU Chi-restraints excluded: chain E residue 169 THR Chi-restraints excluded: chain E residue 186 LEU Chi-restraints excluded: chain E residue 204 GLU Chi-restraints excluded: chain E residue 207 THR Chi-restraints excluded: chain F residue 70 ILE Chi-restraints excluded: chain F residue 127 VAL Chi-restraints excluded: chain F residue 172 PHE Chi-restraints excluded: chain G residue 16 LYS Chi-restraints excluded: chain G residue 24 ARG Chi-restraints excluded: chain G residue 67 ILE Chi-restraints excluded: chain G residue 130 GLU Chi-restraints excluded: chain G residue 150 VAL Chi-restraints excluded: chain G residue 165 VAL Chi-restraints excluded: chain G residue 189 GLU Chi-restraints excluded: chain G residue 192 LYS Chi-restraints excluded: chain G residue 211 THR Chi-restraints excluded: chain H residue 137 THR Chi-restraints excluded: chain H residue 172 PHE Chi-restraints excluded: chain H residue 213 VAL Chi-restraints excluded: chain I residue 46 THR Chi-restraints excluded: chain I residue 52 ASP Chi-restraints excluded: chain I residue 192 LYS Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 450 random chunks: chunk 394 optimal weight: 2.9990 chunk 415 optimal weight: 0.9980 chunk 379 optimal weight: 3.9990 chunk 404 optimal weight: 10.0000 chunk 243 optimal weight: 2.9990 chunk 176 optimal weight: 0.9990 chunk 317 optimal weight: 1.9990 chunk 124 optimal weight: 2.9990 chunk 365 optimal weight: 0.6980 chunk 382 optimal weight: 4.9990 chunk 402 optimal weight: 3.9990 overall best weight: 1.5386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 474 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 370 ASN ** C 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 437 ASN C 774 GLN ** D 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 82 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 74 ASN ** F 206 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 98 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7963 moved from start: 0.4412 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.103 36438 Z= 0.338 Angle : 0.627 10.223 49656 Z= 0.319 Chirality : 0.046 0.324 5748 Planarity : 0.004 0.053 6375 Dihedral : 6.448 94.714 5867 Min Nonbonded Distance : 2.057 Molprobity Statistics. All-atom Clashscore : 11.10 Ramachandran Plot: Outliers : 0.02 % Allowed : 10.95 % Favored : 89.03 % Rotamer: Outliers : 3.08 % Allowed : 15.19 % Favored : 81.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.26 (0.12), residues: 4512 helix: 2.01 (0.21), residues: 638 sheet: -1.41 (0.16), residues: 1118 loop : -2.56 (0.11), residues: 2756 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP D 109 HIS 0.008 0.001 HIS B1064 PHE 0.023 0.002 PHE B 429 TYR 0.021 0.002 TYR G 50 ARG 0.008 0.001 ARG F 216 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9024 Ramachandran restraints generated. 4512 Oldfield, 0 Emsley, 4512 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9024 Ramachandran restraints generated. 4512 Oldfield, 0 Emsley, 4512 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 351 residues out of total 3948 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 120 poor density : 231 time to evaluate : 4.147 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 144 TYR cc_start: 0.6877 (t80) cc_final: 0.6647 (t80) REVERT: A 176 LEU cc_start: 0.7685 (OUTLIER) cc_final: 0.7272 (tp) REVERT: A 177 MET cc_start: 0.6050 (pmm) cc_final: 0.5501 (pmm) REVERT: A 239 GLN cc_start: 0.7735 (tm-30) cc_final: 0.7448 (tm-30) REVERT: A 248 TYR cc_start: 0.7190 (OUTLIER) cc_final: 0.5462 (t80) REVERT: A 452 LEU cc_start: 0.8404 (mt) cc_final: 0.8188 (mt) REVERT: A 542 ASN cc_start: 0.8975 (OUTLIER) cc_final: 0.8679 (t0) REVERT: A 599 THR cc_start: 0.9135 (OUTLIER) cc_final: 0.8860 (p) REVERT: A 981 LEU cc_start: 0.8227 (pp) cc_final: 0.7960 (tt) REVERT: B 153 MET cc_start: 0.7280 (ptp) cc_final: 0.6679 (ppp) REVERT: B 177 MET cc_start: 0.7366 (ttp) cc_final: 0.6220 (mmt) REVERT: B 347 PHE cc_start: 0.7295 (OUTLIER) cc_final: 0.6123 (m-80) REVERT: B 752 LEU cc_start: 0.9099 (OUTLIER) cc_final: 0.8785 (mp) REVERT: B 858 LEU cc_start: 0.9082 (OUTLIER) cc_final: 0.8730 (pp) REVERT: B 995 ARG cc_start: 0.7420 (mtp85) cc_final: 0.6998 (mtp180) REVERT: B 1029 MET cc_start: 0.8863 (tpp) cc_final: 0.8601 (ttm) REVERT: C 314 GLN cc_start: 0.8722 (OUTLIER) cc_final: 0.7836 (tt0) REVERT: C 515 PHE cc_start: 0.8028 (m-80) cc_final: 0.7659 (m-80) REVERT: C 1029 MET cc_start: 0.8794 (tpp) cc_final: 0.8480 (ttm) REVERT: E 142 ILE cc_start: 0.6746 (OUTLIER) cc_final: 0.6476 (mt) REVERT: E 145 PHE cc_start: 0.6448 (p90) cc_final: 0.5767 (p90) REVERT: E 178 TYR cc_start: 0.6722 (m-80) cc_final: 0.6266 (m-80) REVERT: E 186 LEU cc_start: 0.4511 (OUTLIER) cc_final: 0.4216 (mp) REVERT: E 190 GLN cc_start: 0.5569 (mp10) cc_final: 0.4759 (tp-100) REVERT: F 216 ARG cc_start: 0.8139 (mmm160) cc_final: 0.7730 (mmm160) REVERT: G 40 ARG cc_start: 0.7543 (tpp80) cc_final: 0.6858 (mmt90) REVERT: G 189 GLU cc_start: 0.7678 (OUTLIER) cc_final: 0.7363 (pp20) REVERT: G 195 ARG cc_start: 0.7184 (mmm160) cc_final: 0.6564 (mmm160) REVERT: G 211 THR cc_start: 0.4774 (OUTLIER) cc_final: 0.4472 (m) REVERT: H 150 ASP cc_start: 0.7635 (m-30) cc_final: 0.7287 (t0) REVERT: H 210 ASN cc_start: 0.7975 (t0) cc_final: 0.7756 (t0) REVERT: I 4 MET cc_start: 0.8025 (mmm) cc_final: 0.7387 (mmm) REVERT: I 36 TRP cc_start: 0.7691 (m100) cc_final: 0.7419 (m100) REVERT: I 40 ARG cc_start: 0.7676 (tpp80) cc_final: 0.7174 (tpp-160) REVERT: I 90 TYR cc_start: 0.7831 (m-80) cc_final: 0.7347 (m-80) outliers start: 120 outliers final: 96 residues processed: 339 average time/residue: 0.4393 time to fit residues: 250.7337 Evaluate side-chains 335 residues out of total 3948 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 108 poor density : 227 time to evaluate : 4.073 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 16 VAL Chi-restraints excluded: chain A residue 32 PHE Chi-restraints excluded: chain A residue 125 ASN Chi-restraints excluded: chain A residue 176 LEU Chi-restraints excluded: chain A residue 208 THR Chi-restraints excluded: chain A residue 240 THR Chi-restraints excluded: chain A residue 248 TYR Chi-restraints excluded: chain A residue 398 ASP Chi-restraints excluded: chain A residue 428 ASP Chi-restraints excluded: chain A residue 433 VAL Chi-restraints excluded: chain A residue 461 LEU Chi-restraints excluded: chain A residue 478 THR Chi-restraints excluded: chain A residue 542 ASN Chi-restraints excluded: chain A residue 590 CYS Chi-restraints excluded: chain A residue 597 VAL Chi-restraints excluded: chain A residue 599 THR Chi-restraints excluded: chain A residue 979 ASP Chi-restraints excluded: chain A residue 984 LEU Chi-restraints excluded: chain A residue 990 GLU Chi-restraints excluded: chain B residue 16 VAL Chi-restraints excluded: chain B residue 52 GLN Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 87 ASN Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 208 THR Chi-restraints excluded: chain B residue 229 LEU Chi-restraints excluded: chain B residue 274 THR Chi-restraints excluded: chain B residue 284 THR Chi-restraints excluded: chain B residue 290 ASP Chi-restraints excluded: chain B residue 312 ILE Chi-restraints excluded: chain B residue 318 PHE Chi-restraints excluded: chain B residue 336 CYS Chi-restraints excluded: chain B residue 338 PHE Chi-restraints excluded: chain B residue 347 PHE Chi-restraints excluded: chain B residue 415 THR Chi-restraints excluded: chain B residue 418 ILE Chi-restraints excluded: chain B residue 441 LEU Chi-restraints excluded: chain B residue 442 ASP Chi-restraints excluded: chain B residue 455 LEU Chi-restraints excluded: chain B residue 456 PHE Chi-restraints excluded: chain B residue 500 THR Chi-restraints excluded: chain B residue 510 VAL Chi-restraints excluded: chain B residue 546 LEU Chi-restraints excluded: chain B residue 649 CYS Chi-restraints excluded: chain B residue 745 ASP Chi-restraints excluded: chain B residue 752 LEU Chi-restraints excluded: chain B residue 858 LEU Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 978 ASN Chi-restraints excluded: chain B residue 1074 ASN Chi-restraints excluded: chain B residue 1081 ILE Chi-restraints excluded: chain B residue 1096 VAL Chi-restraints excluded: chain B residue 1105 THR Chi-restraints excluded: chain C residue 63 THR Chi-restraints excluded: chain C residue 120 VAL Chi-restraints excluded: chain C residue 240 THR Chi-restraints excluded: chain C residue 314 GLN Chi-restraints excluded: chain C residue 318 PHE Chi-restraints excluded: chain C residue 336 CYS Chi-restraints excluded: chain C residue 343 ASN Chi-restraints excluded: chain C residue 368 LEU Chi-restraints excluded: chain C residue 449 TYR Chi-restraints excluded: chain C residue 461 LEU Chi-restraints excluded: chain C residue 478 THR Chi-restraints excluded: chain C residue 551 VAL Chi-restraints excluded: chain C residue 572 THR Chi-restraints excluded: chain C residue 599 THR Chi-restraints excluded: chain C residue 604 THR Chi-restraints excluded: chain C residue 615 VAL Chi-restraints excluded: chain C residue 1043 CYS Chi-restraints excluded: chain C residue 1072 GLU Chi-restraints excluded: chain D residue 60 TYR Chi-restraints excluded: chain D residue 70 ILE Chi-restraints excluded: chain D residue 146 CYS Chi-restraints excluded: chain D residue 190 VAL Chi-restraints excluded: chain D residue 205 ASN Chi-restraints excluded: chain D residue 211 THR Chi-restraints excluded: chain E residue 2 ILE Chi-restraints excluded: chain E residue 61 ASP Chi-restraints excluded: chain E residue 110 THR Chi-restraints excluded: chain E residue 112 LEU Chi-restraints excluded: chain E residue 142 ILE Chi-restraints excluded: chain E residue 169 THR Chi-restraints excluded: chain E residue 186 LEU Chi-restraints excluded: chain E residue 204 GLU Chi-restraints excluded: chain E residue 207 THR Chi-restraints excluded: chain F residue 70 ILE Chi-restraints excluded: chain F residue 73 ASP Chi-restraints excluded: chain F residue 127 VAL Chi-restraints excluded: chain F residue 172 PHE Chi-restraints excluded: chain G residue 16 LYS Chi-restraints excluded: chain G residue 24 ARG Chi-restraints excluded: chain G residue 67 ILE Chi-restraints excluded: chain G residue 130 GLU Chi-restraints excluded: chain G residue 150 VAL Chi-restraints excluded: chain G residue 165 VAL Chi-restraints excluded: chain G residue 189 GLU Chi-restraints excluded: chain G residue 192 LYS Chi-restraints excluded: chain G residue 211 THR Chi-restraints excluded: chain H residue 107 ASP Chi-restraints excluded: chain H residue 137 THR Chi-restraints excluded: chain H residue 172 PHE Chi-restraints excluded: chain H residue 190 VAL Chi-restraints excluded: chain H residue 213 VAL Chi-restraints excluded: chain I residue 46 THR Chi-restraints excluded: chain I residue 52 ASP Chi-restraints excluded: chain I residue 192 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 450 random chunks: chunk 265 optimal weight: 8.9990 chunk 427 optimal weight: 3.9990 chunk 260 optimal weight: 9.9990 chunk 202 optimal weight: 0.5980 chunk 297 optimal weight: 0.5980 chunk 448 optimal weight: 1.9990 chunk 412 optimal weight: 3.9990 chunk 356 optimal weight: 1.9990 chunk 37 optimal weight: 2.9990 chunk 275 optimal weight: 0.9980 chunk 218 optimal weight: 0.6980 overall best weight: 0.9782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 437 ASN ** D 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 82 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 74 ASN ** F 206 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7938 moved from start: 0.4416 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.079 36438 Z= 0.233 Angle : 0.578 13.545 49656 Z= 0.292 Chirality : 0.045 0.325 5748 Planarity : 0.004 0.053 6375 Dihedral : 6.337 95.463 5867 Min Nonbonded Distance : 2.077 Molprobity Statistics. All-atom Clashscore : 10.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.24 % Favored : 90.76 % Rotamer: Outliers : 2.67 % Allowed : 15.58 % Favored : 81.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.17 (0.12), residues: 4512 helix: 2.10 (0.21), residues: 643 sheet: -1.38 (0.16), residues: 1132 loop : -2.49 (0.11), residues: 2737 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP D 109 HIS 0.005 0.001 HIS G 203 PHE 0.018 0.001 PHE B 429 TYR 0.021 0.001 TYR G 50 ARG 0.008 0.000 ARG H 87 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9024 Ramachandran restraints generated. 4512 Oldfield, 0 Emsley, 4512 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9024 Ramachandran restraints generated. 4512 Oldfield, 0 Emsley, 4512 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 336 residues out of total 3948 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 104 poor density : 232 time to evaluate : 4.087 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 177 MET cc_start: 0.6097 (pmm) cc_final: 0.5446 (pmm) REVERT: A 239 GLN cc_start: 0.7719 (tm-30) cc_final: 0.7487 (tm-30) REVERT: A 248 TYR cc_start: 0.7176 (OUTLIER) cc_final: 0.5471 (t80) REVERT: A 452 LEU cc_start: 0.8378 (mt) cc_final: 0.8171 (mt) REVERT: A 599 THR cc_start: 0.9103 (OUTLIER) cc_final: 0.8828 (p) REVERT: A 981 LEU cc_start: 0.8241 (pp) cc_final: 0.7979 (tp) REVERT: B 153 MET cc_start: 0.7306 (ptp) cc_final: 0.6668 (ppp) REVERT: B 177 MET cc_start: 0.7394 (ttp) cc_final: 0.6231 (mmt) REVERT: B 347 PHE cc_start: 0.7253 (OUTLIER) cc_final: 0.6121 (m-80) REVERT: B 429 PHE cc_start: 0.7468 (t80) cc_final: 0.7115 (t80) REVERT: B 752 LEU cc_start: 0.9101 (OUTLIER) cc_final: 0.8789 (mp) REVERT: B 858 LEU cc_start: 0.9077 (OUTLIER) cc_final: 0.8725 (pp) REVERT: B 1029 MET cc_start: 0.8825 (tpp) cc_final: 0.8589 (ttm) REVERT: C 153 MET cc_start: 0.8853 (tpp) cc_final: 0.7568 (mtm) REVERT: C 314 GLN cc_start: 0.8719 (OUTLIER) cc_final: 0.7828 (tt0) REVERT: C 515 PHE cc_start: 0.8011 (m-80) cc_final: 0.7647 (m-10) REVERT: C 949 GLN cc_start: 0.7862 (tp40) cc_final: 0.7490 (tp-100) REVERT: C 1029 MET cc_start: 0.8763 (tpp) cc_final: 0.8483 (ttm) REVERT: E 142 ILE cc_start: 0.6734 (OUTLIER) cc_final: 0.6438 (mt) REVERT: E 145 PHE cc_start: 0.6365 (p90) cc_final: 0.5685 (p90) REVERT: E 178 TYR cc_start: 0.6774 (m-80) cc_final: 0.6309 (m-80) REVERT: E 190 GLN cc_start: 0.5403 (mp10) cc_final: 0.4689 (tp-100) REVERT: F 216 ARG cc_start: 0.8108 (mmm160) cc_final: 0.7646 (tpt170) REVERT: G 40 ARG cc_start: 0.7564 (tpp80) cc_final: 0.6890 (mmt90) REVERT: G 189 GLU cc_start: 0.7689 (OUTLIER) cc_final: 0.7363 (pp20) REVERT: G 195 ARG cc_start: 0.7208 (mmm160) cc_final: 0.6636 (mmm160) REVERT: G 211 THR cc_start: 0.4419 (OUTLIER) cc_final: 0.4140 (m) REVERT: H 150 ASP cc_start: 0.7635 (m-30) cc_final: 0.7282 (t0) REVERT: H 210 ASN cc_start: 0.7988 (t0) cc_final: 0.7771 (t0) REVERT: I 4 MET cc_start: 0.8037 (mmm) cc_final: 0.7443 (mmm) REVERT: I 36 TRP cc_start: 0.7596 (m100) cc_final: 0.7314 (m100) REVERT: I 40 ARG cc_start: 0.7604 (tpp80) cc_final: 0.7105 (tpp-160) REVERT: I 90 TYR cc_start: 0.7808 (m-80) cc_final: 0.7368 (m-80) outliers start: 104 outliers final: 90 residues processed: 327 average time/residue: 0.4381 time to fit residues: 243.5055 Evaluate side-chains 321 residues out of total 3948 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 99 poor density : 222 time to evaluate : 4.016 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 16 VAL Chi-restraints excluded: chain A residue 208 THR Chi-restraints excluded: chain A residue 240 THR Chi-restraints excluded: chain A residue 248 TYR Chi-restraints excluded: chain A residue 398 ASP Chi-restraints excluded: chain A residue 433 VAL Chi-restraints excluded: chain A residue 461 LEU Chi-restraints excluded: chain A residue 478 THR Chi-restraints excluded: chain A residue 590 CYS Chi-restraints excluded: chain A residue 597 VAL Chi-restraints excluded: chain A residue 599 THR Chi-restraints excluded: chain A residue 859 THR Chi-restraints excluded: chain A residue 984 LEU Chi-restraints excluded: chain A residue 990 GLU Chi-restraints excluded: chain B residue 16 VAL Chi-restraints excluded: chain B residue 52 GLN Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 87 ASN Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 208 THR Chi-restraints excluded: chain B residue 229 LEU Chi-restraints excluded: chain B residue 274 THR Chi-restraints excluded: chain B residue 284 THR Chi-restraints excluded: chain B residue 290 ASP Chi-restraints excluded: chain B residue 312 ILE Chi-restraints excluded: chain B residue 318 PHE Chi-restraints excluded: chain B residue 336 CYS Chi-restraints excluded: chain B residue 338 PHE Chi-restraints excluded: chain B residue 347 PHE Chi-restraints excluded: chain B residue 415 THR Chi-restraints excluded: chain B residue 418 ILE Chi-restraints excluded: chain B residue 441 LEU Chi-restraints excluded: chain B residue 442 ASP Chi-restraints excluded: chain B residue 455 LEU Chi-restraints excluded: chain B residue 456 PHE Chi-restraints excluded: chain B residue 500 THR Chi-restraints excluded: chain B residue 510 VAL Chi-restraints excluded: chain B residue 546 LEU Chi-restraints excluded: chain B residue 649 CYS Chi-restraints excluded: chain B residue 752 LEU Chi-restraints excluded: chain B residue 858 LEU Chi-restraints excluded: chain B residue 867 ASP Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 978 ASN Chi-restraints excluded: chain B residue 1074 ASN Chi-restraints excluded: chain B residue 1096 VAL Chi-restraints excluded: chain B residue 1105 THR Chi-restraints excluded: chain C residue 63 THR Chi-restraints excluded: chain C residue 120 VAL Chi-restraints excluded: chain C residue 240 THR Chi-restraints excluded: chain C residue 314 GLN Chi-restraints excluded: chain C residue 318 PHE Chi-restraints excluded: chain C residue 336 CYS Chi-restraints excluded: chain C residue 368 LEU Chi-restraints excluded: chain C residue 449 TYR Chi-restraints excluded: chain C residue 461 LEU Chi-restraints excluded: chain C residue 478 THR Chi-restraints excluded: chain C residue 551 VAL Chi-restraints excluded: chain C residue 572 THR Chi-restraints excluded: chain C residue 599 THR Chi-restraints excluded: chain C residue 604 THR Chi-restraints excluded: chain C residue 615 VAL Chi-restraints excluded: chain C residue 1043 CYS Chi-restraints excluded: chain C residue 1072 GLU Chi-restraints excluded: chain D residue 60 TYR Chi-restraints excluded: chain D residue 70 ILE Chi-restraints excluded: chain D residue 146 CYS Chi-restraints excluded: chain D residue 190 VAL Chi-restraints excluded: chain D residue 205 ASN Chi-restraints excluded: chain D residue 211 THR Chi-restraints excluded: chain E residue 2 ILE Chi-restraints excluded: chain E residue 61 ASP Chi-restraints excluded: chain E residue 110 THR Chi-restraints excluded: chain E residue 112 LEU Chi-restraints excluded: chain E residue 142 ILE Chi-restraints excluded: chain E residue 169 THR Chi-restraints excluded: chain E residue 186 LEU Chi-restraints excluded: chain E residue 204 GLU Chi-restraints excluded: chain E residue 207 THR Chi-restraints excluded: chain F residue 73 ASP Chi-restraints excluded: chain F residue 127 VAL Chi-restraints excluded: chain F residue 172 PHE Chi-restraints excluded: chain G residue 16 LYS Chi-restraints excluded: chain G residue 24 ARG Chi-restraints excluded: chain G residue 67 ILE Chi-restraints excluded: chain G residue 130 GLU Chi-restraints excluded: chain G residue 150 VAL Chi-restraints excluded: chain G residue 165 VAL Chi-restraints excluded: chain G residue 189 GLU Chi-restraints excluded: chain G residue 192 LYS Chi-restraints excluded: chain G residue 211 THR Chi-restraints excluded: chain H residue 137 THR Chi-restraints excluded: chain H residue 172 PHE Chi-restraints excluded: chain H residue 190 VAL Chi-restraints excluded: chain H residue 213 VAL Chi-restraints excluded: chain I residue 46 THR Chi-restraints excluded: chain I residue 52 ASP Chi-restraints excluded: chain I residue 192 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 450 random chunks: chunk 283 optimal weight: 1.9990 chunk 380 optimal weight: 5.9990 chunk 109 optimal weight: 1.9990 chunk 329 optimal weight: 0.9990 chunk 52 optimal weight: 0.8980 chunk 99 optimal weight: 0.9990 chunk 357 optimal weight: 2.9990 chunk 149 optimal weight: 3.9990 chunk 367 optimal weight: 4.9990 chunk 45 optimal weight: 2.9990 chunk 65 optimal weight: 0.7980 overall best weight: 1.1386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 370 ASN ** C 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 437 ASN C 955 ASN ** D 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 82 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 74 ASN ** F 206 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3797 r_free = 0.3797 target = 0.107238 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3314 r_free = 0.3314 target = 0.082715 restraints weight = 92319.233| |-----------------------------------------------------------------------------| r_work (start): 0.3278 rms_B_bonded: 3.53 r_work: 0.3140 rms_B_bonded: 3.63 restraints_weight: 0.5000 r_work (final): 0.3140 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8092 moved from start: 0.4509 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.081 36438 Z= 0.262 Angle : 0.585 9.507 49656 Z= 0.297 Chirality : 0.045 0.322 5748 Planarity : 0.004 0.053 6375 Dihedral : 6.387 96.149 5867 Min Nonbonded Distance : 2.072 Molprobity Statistics. All-atom Clashscore : 10.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 10.51 % Favored : 89.49 % Rotamer: Outliers : 2.90 % Allowed : 15.40 % Favored : 81.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.14 (0.12), residues: 4512 helix: 2.24 (0.21), residues: 626 sheet: -1.39 (0.15), residues: 1145 loop : -2.46 (0.11), residues: 2741 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP D 109 HIS 0.006 0.001 HIS B1064 PHE 0.020 0.002 PHE B 429 TYR 0.017 0.001 TYR B 369 ARG 0.008 0.001 ARG H 87 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 7956.98 seconds wall clock time: 145 minutes 37.11 seconds (8737.11 seconds total)