Starting phenix.real_space_refine on Fri Feb 23 22:15:20 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7sy5_25517/02_2024/7sy5_25517.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7sy5_25517/02_2024/7sy5_25517.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.59 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7sy5_25517/02_2024/7sy5_25517.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7sy5_25517/02_2024/7sy5_25517.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7sy5_25517/02_2024/7sy5_25517.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7sy5_25517/02_2024/7sy5_25517.pdb" } resolution = 2.59 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= 0.041 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 198 5.16 5 C 25548 2.51 5 N 6561 2.21 5 O 7776 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A TYR 265": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 265": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 265": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 497": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.10s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 40083 Number of models: 1 Model: "" Number of chains: 30 Chain: "A" Number of atoms: 8135 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1040, 8135 Classifications: {'peptide': 1040} Link IDs: {'PTRANS': 56, 'TRANS': 983} Chain breaks: 7 Chain: "B" Number of atoms: 8135 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1040, 8135 Classifications: {'peptide': 1040} Link IDs: {'PTRANS': 56, 'TRANS': 983} Chain breaks: 7 Chain: "C" Number of atoms: 8135 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1040, 8135 Classifications: {'peptide': 1040} Link IDs: {'PTRANS': 56, 'TRANS': 983} Chain breaks: 7 Chain: "D" Number of atoms: 4862 Number of conformers: 1 Conformer: "" Number of residues, atoms: 596, 4862 Classifications: {'peptide': 596} Link IDs: {'PCIS': 1, 'PTRANS': 26, 'TRANS': 568} Chain: "E" Number of atoms: 4862 Number of conformers: 1 Conformer: "" Number of residues, atoms: 596, 4862 Classifications: {'peptide': 596} Link IDs: {'PCIS': 1, 'PTRANS': 26, 'TRANS': 568} Chain: "F" Number of atoms: 4862 Number of conformers: 1 Conformer: "" Number of residues, atoms: 596, 4862 Classifications: {'peptide': 596} Link IDs: {'PCIS': 1, 'PTRANS': 26, 'TRANS': 568} Chain: "G" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "H" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "I" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "J" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "K" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "L" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "M" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "N" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "O" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "P" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "Q" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "R" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "S" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "T" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "U" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "V" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "W" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "X" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "A" Number of atoms: 112 Number of conformers: 1 Conformer: "" Number of residues, atoms: 8, 112 Unusual residues: {'NAG': 8} Classifications: {'undetermined': 8} Link IDs: {None: 7} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 24 Unresolved non-hydrogen chiralities: 8 Chain: "B" Number of atoms: 112 Number of conformers: 1 Conformer: "" Number of residues, atoms: 8, 112 Unusual residues: {'NAG': 8} Classifications: {'undetermined': 8} Link IDs: {None: 7} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 24 Unresolved non-hydrogen chiralities: 8 Chain: "C" Number of atoms: 112 Number of conformers: 1 Conformer: "" Number of residues, atoms: 8, 112 Unusual residues: {'NAG': 8} Classifications: {'undetermined': 8} Link IDs: {None: 7} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 24 Unresolved non-hydrogen chiralities: 8 Chain: "D" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 84 Unusual residues: {'NAG': 6} Classifications: {'undetermined': 6} Link IDs: {None: 5} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 18 Unresolved non-hydrogen chiralities: 6 Chain: "E" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 84 Unusual residues: {'NAG': 6} Classifications: {'undetermined': 6} Link IDs: {None: 5} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 18 Unresolved non-hydrogen chiralities: 6 Chain: "F" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 84 Unusual residues: {'NAG': 6} Classifications: {'undetermined': 6} Link IDs: {None: 5} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 18 Unresolved non-hydrogen chiralities: 6 Time building chain proxies: 21.49, per 1000 atoms: 0.54 Number of scatterers: 40083 At special positions: 0 Unit cell: (179, 158, 237, 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 198 16.00 O 7776 8.00 N 6561 7.00 C 25548 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=48, 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=2.04 Simple disulfide: pdb=" SG CYS A 336 " - pdb=" SG CYS A 361 " distance=2.04 Simple disulfide: pdb=" SG CYS A 379 " - pdb=" SG CYS A 432 " distance=2.03 Simple disulfide: pdb=" SG CYS A 391 " - pdb=" SG CYS A 525 " distance=2.03 Simple disulfide: pdb=" SG CYS A 480 " - pdb=" SG CYS A 488 " distance=2.03 Simple disulfide: pdb=" SG CYS A 538 " - pdb=" SG CYS A 590 " distance=2.03 Simple disulfide: pdb=" SG CYS A 617 " - pdb=" SG CYS A 649 " distance=2.03 Simple disulfide: pdb=" SG CYS A 662 " - pdb=" SG CYS A 671 " distance=2.03 Simple disulfide: pdb=" SG CYS A 738 " - pdb=" SG CYS A 760 " distance=2.03 Simple disulfide: pdb=" SG CYS A 743 " - pdb=" SG CYS A 749 " distance=2.03 Simple disulfide: pdb=" SG CYS A1032 " - pdb=" SG CYS A1043 " distance=2.03 Simple disulfide: pdb=" SG CYS A1082 " - pdb=" SG CYS A1126 " distance=2.03 Simple disulfide: pdb=" SG CYS B 15 " - pdb=" SG CYS B 136 " distance=2.03 Simple disulfide: pdb=" SG CYS B 131 " - pdb=" SG CYS B 166 " distance=2.02 Simple disulfide: pdb=" SG CYS B 291 " - pdb=" SG CYS B 301 " distance=2.03 Simple disulfide: pdb=" SG CYS B 336 " - pdb=" SG CYS B 361 " distance=2.04 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=2.04 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 133 " - pdb=" SG CYS D 141 " distance=2.04 Simple disulfide: pdb=" SG CYS D 530 " - pdb=" SG CYS D 542 " distance=2.03 Simple disulfide: pdb=" SG CYS E 133 " - pdb=" SG CYS E 141 " distance=2.04 Simple disulfide: pdb=" SG CYS E 530 " - pdb=" SG CYS E 542 " distance=2.03 Simple disulfide: pdb=" SG CYS F 133 " - pdb=" SG CYS F 141 " distance=2.04 Simple disulfide: pdb=" SG CYS F 530 " - pdb=" SG CYS F 542 " 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 BETA1-4 " NAG G 1 " - " NAG G 2 " " NAG H 1 " - " NAG H 2 " " NAG I 1 " - " NAG I 2 " " NAG J 1 " - " NAG J 2 " " NAG K 1 " - " NAG K 2 " " NAG L 1 " - " NAG L 2 " " NAG M 1 " - " NAG M 2 " " NAG N 1 " - " NAG N 2 " " NAG O 1 " - " NAG O 2 " " NAG P 1 " - " NAG P 2 " " NAG Q 1 " - " NAG Q 2 " " NAG R 1 " - " NAG R 2 " " NAG S 1 " - " NAG S 2 " " NAG T 1 " - " NAG T 2 " " NAG U 1 " - " NAG U 2 " " NAG V 1 " - " NAG V 2 " " NAG W 1 " - " NAG W 2 " " NAG X 1 " - " NAG X 2 " NAG-ASN " NAG A1301 " - " ASN A 61 " " NAG A1302 " - " ASN A 122 " " NAG A1303 " - " ASN A 165 " " NAG A1304 " - " ASN A 234 " " NAG A1305 " - " ASN A 282 " " NAG A1306 " - " ASN A 331 " " NAG A1307 " - " ASN A 343 " " NAG A1308 " - " ASN A 709 " " NAG B1301 " - " ASN B 61 " " NAG B1302 " - " ASN B 122 " " NAG B1303 " - " ASN B 165 " " NAG B1304 " - " ASN B 234 " " NAG B1305 " - " ASN B 282 " " NAG B1306 " - " ASN B 331 " " NAG B1307 " - " ASN B 343 " " NAG B1308 " - " ASN B 709 " " NAG C1301 " - " ASN C 61 " " NAG C1302 " - " ASN C 122 " " NAG C1303 " - " ASN C 165 " " NAG C1304 " - " ASN C 234 " " NAG C1305 " - " ASN C 282 " " NAG C1306 " - " ASN C 331 " " NAG C1307 " - " ASN C 343 " " NAG C1308 " - " ASN C 709 " " NAG D 701 " - " ASN D 53 " " NAG D 702 " - " ASN D 90 " " NAG D 703 " - " ASN D 103 " " NAG D 704 " - " ASN D 322 " " NAG D 705 " - " ASN D 432 " " NAG D 706 " - " ASN D 546 " " NAG E 701 " - " ASN E 53 " " NAG E 702 " - " ASN E 90 " " NAG E 703 " - " ASN E 103 " " NAG E 704 " - " ASN E 322 " " NAG E 705 " - " ASN E 432 " " NAG E 706 " - " ASN E 546 " " NAG F 701 " - " ASN F 53 " " NAG F 702 " - " ASN F 90 " " NAG F 703 " - " ASN F 103 " " NAG F 704 " - " ASN F 322 " " NAG F 705 " - " ASN F 432 " " NAG F 706 " - " ASN F 546 " " NAG G 1 " - " ASN A 17 " " NAG H 1 " - " ASN A 717 " " NAG I 1 " - " ASN A 801 " " NAG J 1 " - " ASN A1074 " " NAG K 1 " - " ASN A1098 " " NAG L 1 " - " ASN A1134 " " NAG M 1 " - " ASN B 17 " " NAG N 1 " - " ASN B 717 " " NAG O 1 " - " ASN B 801 " " NAG P 1 " - " ASN B1074 " " NAG Q 1 " - " ASN B1098 " " NAG R 1 " - " ASN B1134 " " NAG S 1 " - " ASN C 17 " " NAG T 1 " - " ASN C 717 " " NAG U 1 " - " ASN C 801 " " NAG V 1 " - " ASN C1074 " " NAG W 1 " - " ASN C1098 " " NAG X 1 " - " ASN C1134 " Time building additional restraints: 17.23 Conformation dependent library (CDL) restraints added in 8.1 seconds 9708 Ramachandran restraints generated. 4854 Oldfield, 0 Emsley, 4854 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 9228 Finding SS restraints... Secondary structure from input PDB file: 162 helices and 60 sheets defined 41.6% alpha, 23.4% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 4.83 Creating SS restraints... Processing helix chain 'A' and resid 294 through 304 Processing helix chain 'A' and resid 338 through 343 Processing helix chain 'A' and resid 365 through 370 Processing helix chain 'A' and resid 383 through 387 Processing helix chain 'A' and resid 416 through 422 Processing helix chain 'A' and resid 438 through 443 removed outlier: 3.738A pdb=" N SER A 443 " --> pdb=" O ASN A 439 " (cutoff:3.500A) Processing helix chain 'A' and resid 616 through 620 removed outlier: 4.105A pdb=" N VAL A 620 " --> pdb=" O CYS A 617 " (cutoff:3.500A) Processing helix chain 'A' and resid 737 through 744 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 758 through 783 removed outlier: 3.634A pdb=" N ASP A 775 " --> pdb=" O ALA A 771 " (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 909 Processing helix chain 'A' and resid 912 through 919 removed outlier: 3.917A pdb=" N LEU A 916 " --> pdb=" O THR A 912 " (cutoff:3.500A) Processing helix chain 'A' and resid 919 through 941 Processing helix chain 'A' and resid 945 through 965 Processing helix chain 'A' and resid 966 through 968 No H-bonds generated for 'chain 'A' and resid 966 through 968' Processing helix chain 'A' and resid 976 through 984 Processing helix chain 'A' and resid 985 through 1033 removed outlier: 4.054A pdb=" N VAL A 991 " --> pdb=" O PRO A 987 " (cutoff:3.500A) Processing helix chain 'A' and resid 1141 through 1147 Processing helix chain 'B' and resid 294 through 304 Processing helix chain 'B' and resid 338 through 343 Processing helix chain 'B' and resid 365 through 370 Processing helix chain 'B' and resid 383 through 387 removed outlier: 3.501A pdb=" N LYS B 386 " --> pdb=" O SER B 383 " (cutoff:3.500A) Processing helix chain 'B' and resid 416 through 422 Processing helix chain 'B' and resid 438 through 443 removed outlier: 3.708A pdb=" N SER B 443 " --> pdb=" O ASN B 439 " (cutoff:3.500A) Processing helix chain 'B' and resid 616 through 620 removed outlier: 4.087A pdb=" N VAL B 620 " --> pdb=" O CYS B 617 " (cutoff:3.500A) Processing helix chain 'B' and resid 737 through 744 Processing helix chain 'B' and resid 746 through 754 Processing helix chain 'B' and resid 755 through 757 No H-bonds generated for 'chain 'B' and resid 755 through 757' Processing helix chain 'B' and resid 758 through 783 removed outlier: 3.628A pdb=" N ASP B 775 " --> pdb=" O ALA B 771 " (cutoff:3.500A) Processing helix chain 'B' and resid 816 through 826 Processing helix chain 'B' and resid 866 through 884 Processing helix chain 'B' and resid 897 through 909 Processing helix chain 'B' and resid 912 through 919 removed outlier: 3.915A pdb=" N LEU B 916 " --> pdb=" O THR B 912 " (cutoff:3.500A) Processing helix chain 'B' and resid 919 through 941 Processing helix chain 'B' and resid 945 through 965 Processing helix chain 'B' and resid 966 through 968 No H-bonds generated for 'chain 'B' and resid 966 through 968' Processing helix chain 'B' and resid 976 through 984 Processing helix chain 'B' and resid 985 through 1033 removed outlier: 4.082A pdb=" N VAL B 991 " --> pdb=" O PRO B 987 " (cutoff:3.500A) Processing helix chain 'B' and resid 1141 through 1147 Processing helix chain 'C' and resid 294 through 304 Processing helix chain 'C' and resid 338 through 343 Processing helix chain 'C' and resid 365 through 370 Processing helix chain 'C' and resid 383 through 387 removed outlier: 3.508A pdb=" N LYS C 386 " --> pdb=" O SER C 383 " (cutoff:3.500A) Processing helix chain 'C' and resid 416 through 422 Processing helix chain 'C' and resid 438 through 443 removed outlier: 3.721A pdb=" N SER C 443 " --> pdb=" O ASN C 439 " (cutoff:3.500A) Processing helix chain 'C' and resid 616 through 620 removed outlier: 4.079A pdb=" N VAL C 620 " --> pdb=" O CYS C 617 " (cutoff:3.500A) Processing helix chain 'C' and resid 737 through 744 Processing helix chain 'C' and resid 746 through 754 Processing helix chain 'C' and resid 755 through 757 No H-bonds generated for 'chain 'C' and resid 755 through 757' Processing helix chain 'C' and resid 758 through 783 removed outlier: 3.635A pdb=" N ASP C 775 " --> pdb=" O ALA C 771 " (cutoff:3.500A) Processing helix chain 'C' and resid 816 through 826 Processing helix chain 'C' and resid 866 through 884 Processing helix chain 'C' and resid 897 through 909 Processing helix chain 'C' and resid 912 through 919 removed outlier: 3.927A pdb=" N LEU C 916 " --> pdb=" O THR C 912 " (cutoff:3.500A) Processing helix chain 'C' and resid 919 through 941 Processing helix chain 'C' and resid 945 through 965 Processing helix chain 'C' and resid 966 through 968 No H-bonds generated for 'chain 'C' and resid 966 through 968' Processing helix chain 'C' and resid 976 through 984 Processing helix chain 'C' and resid 985 through 1033 removed outlier: 4.054A pdb=" N VAL C 991 " --> pdb=" O PRO C 987 " (cutoff:3.500A) Processing helix chain 'C' and resid 1141 through 1147 Processing helix chain 'D' and resid 20 through 53 removed outlier: 3.720A pdb=" N ASP D 38 " --> pdb=" O HIS D 34 " (cutoff:3.500A) Processing helix chain 'D' and resid 55 through 81 removed outlier: 3.656A pdb=" N GLN D 81 " --> pdb=" O SER D 77 " (cutoff:3.500A) Processing helix chain 'D' and resid 84 through 88 removed outlier: 3.793A pdb=" N GLU D 87 " --> pdb=" O PRO D 84 " (cutoff:3.500A) Processing helix chain 'D' and resid 90 through 101 Processing helix chain 'D' and resid 103 through 108 removed outlier: 4.085A pdb=" N VAL D 107 " --> pdb=" O GLY D 104 " (cutoff:3.500A) Processing helix chain 'D' and resid 109 through 129 Processing helix chain 'D' and resid 146 through 155 removed outlier: 3.934A pdb=" N ILE D 151 " --> pdb=" O GLY D 147 " (cutoff:3.500A) Processing helix chain 'D' and resid 157 through 194 Proline residue: D 178 - end of helix removed outlier: 3.702A pdb=" N VAL D 185 " --> pdb=" O GLU D 181 " (cutoff:3.500A) Processing helix chain 'D' and resid 198 through 205 Processing helix chain 'D' and resid 206 through 208 No H-bonds generated for 'chain 'D' and resid 206 through 208' Processing helix chain 'D' and resid 218 through 252 removed outlier: 3.739A pdb=" N LEU D 222 " --> pdb=" O SER D 218 " (cutoff:3.500A) removed outlier: 4.453A pdb=" N ILE D 223 " --> pdb=" O ARG D 219 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N GLU D 224 " --> pdb=" O GLY D 220 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N GLU D 232 " --> pdb=" O HIS D 228 " (cutoff:3.500A) Proline residue: D 235 - end of helix Processing helix chain 'D' and resid 265 through 267 No H-bonds generated for 'chain 'D' and resid 265 through 267' Processing helix chain 'D' and resid 275 through 279 removed outlier: 3.841A pdb=" N TYR D 279 " --> pdb=" O THR D 276 " (cutoff:3.500A) Processing helix chain 'D' and resid 293 through 301 Processing helix chain 'D' and resid 303 through 318 Processing helix chain 'D' and resid 324 through 331 removed outlier: 3.569A pdb=" N TRP D 328 " --> pdb=" O THR D 324 " (cutoff:3.500A) Processing helix chain 'D' and resid 365 through 385 removed outlier: 3.729A pdb=" N TYR D 385 " --> pdb=" O TYR D 381 " (cutoff:3.500A) Processing helix chain 'D' and resid 386 through 388 No H-bonds generated for 'chain 'D' and resid 386 through 388' Processing helix chain 'D' and resid 389 through 393 Processing helix chain 'D' and resid 397 through 413 removed outlier: 4.257A pdb=" N HIS D 401 " --> pdb=" O ASN D 397 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N GLU D 402 " --> pdb=" O GLU D 398 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N GLY D 405 " --> pdb=" O HIS D 401 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N MET D 408 " --> pdb=" O VAL D 404 " (cutoff:3.500A) Processing helix chain 'D' and resid 414 through 421 Processing helix chain 'D' and resid 431 through 447 removed outlier: 3.570A pdb=" N GLU D 435 " --> pdb=" O ASP D 431 " (cutoff:3.500A) Processing helix chain 'D' and resid 448 through 465 removed outlier: 4.371A pdb=" N PHE D 452 " --> pdb=" O GLY D 448 " (cutoff:3.500A) Processing helix chain 'D' and resid 469 through 471 No H-bonds generated for 'chain 'D' and resid 469 through 471' Processing helix chain 'D' and resid 472 through 484 removed outlier: 3.504A pdb=" N GLU D 479 " --> pdb=" O LYS D 475 " (cutoff:3.500A) Processing helix chain 'D' and resid 499 through 502 removed outlier: 3.802A pdb=" N SER D 502 " --> pdb=" O ASP D 499 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 499 through 502' Processing helix chain 'D' and resid 503 through 508 Processing helix chain 'D' and resid 512 through 533 removed outlier: 4.427A pdb=" N TYR D 516 " --> pdb=" O PHE D 512 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N PHE D 523 " --> pdb=" O THR D 519 " (cutoff:3.500A) Processing helix chain 'D' and resid 538 through 542 Processing helix chain 'D' and resid 547 through 559 removed outlier: 3.902A pdb=" N MET D 557 " --> pdb=" O LYS D 553 " (cutoff:3.500A) Processing helix chain 'D' and resid 565 through 574 Processing helix chain 'D' and resid 581 through 588 Processing helix chain 'D' and resid 588 through 599 Processing helix chain 'E' and resid 20 through 53 removed outlier: 3.740A pdb=" N ASP E 38 " --> pdb=" O HIS E 34 " (cutoff:3.500A) Processing helix chain 'E' and resid 55 through 81 removed outlier: 3.652A pdb=" N GLN E 81 " --> pdb=" O SER E 77 " (cutoff:3.500A) Processing helix chain 'E' and resid 84 through 88 removed outlier: 3.785A pdb=" N GLU E 87 " --> pdb=" O PRO E 84 " (cutoff:3.500A) Processing helix chain 'E' and resid 90 through 101 Processing helix chain 'E' and resid 103 through 108 removed outlier: 4.070A pdb=" N VAL E 107 " --> pdb=" O GLY E 104 " (cutoff:3.500A) Processing helix chain 'E' and resid 109 through 129 Processing helix chain 'E' and resid 146 through 155 removed outlier: 3.961A pdb=" N ILE E 151 " --> pdb=" O GLY E 147 " (cutoff:3.500A) Processing helix chain 'E' and resid 157 through 194 Proline residue: E 178 - end of helix removed outlier: 3.716A pdb=" N VAL E 185 " --> pdb=" O GLU E 181 " (cutoff:3.500A) Processing helix chain 'E' and resid 198 through 205 Processing helix chain 'E' and resid 206 through 208 No H-bonds generated for 'chain 'E' and resid 206 through 208' Processing helix chain 'E' and resid 218 through 252 removed outlier: 3.735A pdb=" N LEU E 222 " --> pdb=" O SER E 218 " (cutoff:3.500A) removed outlier: 4.458A pdb=" N ILE E 223 " --> pdb=" O ARG E 219 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N GLU E 224 " --> pdb=" O GLY E 220 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N GLU E 232 " --> pdb=" O HIS E 228 " (cutoff:3.500A) Proline residue: E 235 - end of helix Processing helix chain 'E' and resid 265 through 267 No H-bonds generated for 'chain 'E' and resid 265 through 267' Processing helix chain 'E' and resid 275 through 279 removed outlier: 3.816A pdb=" N TYR E 279 " --> pdb=" O THR E 276 " (cutoff:3.500A) Processing helix chain 'E' and resid 293 through 301 Processing helix chain 'E' and resid 303 through 318 Processing helix chain 'E' and resid 324 through 331 removed outlier: 3.552A pdb=" N TRP E 328 " --> pdb=" O THR E 324 " (cutoff:3.500A) Processing helix chain 'E' and resid 365 through 385 removed outlier: 3.692A pdb=" N TYR E 385 " --> pdb=" O TYR E 381 " (cutoff:3.500A) Processing helix chain 'E' and resid 386 through 388 No H-bonds generated for 'chain 'E' and resid 386 through 388' Processing helix chain 'E' and resid 389 through 393 Processing helix chain 'E' and resid 397 through 413 removed outlier: 4.259A pdb=" N HIS E 401 " --> pdb=" O ASN E 397 " (cutoff:3.500A) removed outlier: 4.257A pdb=" N GLU E 402 " --> pdb=" O GLU E 398 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N GLY E 405 " --> pdb=" O HIS E 401 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N MET E 408 " --> pdb=" O VAL E 404 " (cutoff:3.500A) Processing helix chain 'E' and resid 414 through 421 Processing helix chain 'E' and resid 431 through 447 removed outlier: 3.553A pdb=" N GLU E 435 " --> pdb=" O ASP E 431 " (cutoff:3.500A) Processing helix chain 'E' and resid 448 through 465 removed outlier: 4.411A pdb=" N PHE E 452 " --> pdb=" O GLY E 448 " (cutoff:3.500A) Processing helix chain 'E' and resid 469 through 471 No H-bonds generated for 'chain 'E' and resid 469 through 471' Processing helix chain 'E' and resid 472 through 484 Processing helix chain 'E' and resid 499 through 502 removed outlier: 3.805A pdb=" N SER E 502 " --> pdb=" O ASP E 499 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 499 through 502' Processing helix chain 'E' and resid 503 through 508 Processing helix chain 'E' and resid 512 through 533 removed outlier: 4.446A pdb=" N TYR E 516 " --> pdb=" O PHE E 512 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N PHE E 523 " --> pdb=" O THR E 519 " (cutoff:3.500A) Processing helix chain 'E' and resid 538 through 542 Processing helix chain 'E' and resid 547 through 559 removed outlier: 3.903A pdb=" N MET E 557 " --> pdb=" O LYS E 553 " (cutoff:3.500A) Processing helix chain 'E' and resid 565 through 574 Processing helix chain 'E' and resid 581 through 588 Processing helix chain 'E' and resid 588 through 599 Processing helix chain 'F' and resid 20 through 53 removed outlier: 3.727A pdb=" N ASP F 38 " --> pdb=" O HIS F 34 " (cutoff:3.500A) Processing helix chain 'F' and resid 55 through 81 removed outlier: 3.646A pdb=" N GLN F 81 " --> pdb=" O SER F 77 " (cutoff:3.500A) Processing helix chain 'F' and resid 84 through 88 removed outlier: 3.797A pdb=" N GLU F 87 " --> pdb=" O PRO F 84 " (cutoff:3.500A) Processing helix chain 'F' and resid 90 through 101 Processing helix chain 'F' and resid 103 through 108 removed outlier: 4.069A pdb=" N VAL F 107 " --> pdb=" O GLY F 104 " (cutoff:3.500A) Processing helix chain 'F' and resid 109 through 129 Processing helix chain 'F' and resid 146 through 155 removed outlier: 3.935A pdb=" N ILE F 151 " --> pdb=" O GLY F 147 " (cutoff:3.500A) Processing helix chain 'F' and resid 157 through 194 Proline residue: F 178 - end of helix removed outlier: 3.706A pdb=" N VAL F 185 " --> pdb=" O GLU F 181 " (cutoff:3.500A) Processing helix chain 'F' and resid 198 through 205 Processing helix chain 'F' and resid 206 through 208 No H-bonds generated for 'chain 'F' and resid 206 through 208' Processing helix chain 'F' and resid 218 through 252 removed outlier: 3.728A pdb=" N LEU F 222 " --> pdb=" O SER F 218 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N ILE F 223 " --> pdb=" O ARG F 219 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N GLU F 224 " --> pdb=" O GLY F 220 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N GLU F 232 " --> pdb=" O HIS F 228 " (cutoff:3.500A) Proline residue: F 235 - end of helix Processing helix chain 'F' and resid 265 through 267 No H-bonds generated for 'chain 'F' and resid 265 through 267' Processing helix chain 'F' and resid 275 through 279 removed outlier: 3.819A pdb=" N TYR F 279 " --> pdb=" O THR F 276 " (cutoff:3.500A) Processing helix chain 'F' and resid 293 through 301 Processing helix chain 'F' and resid 303 through 318 Processing helix chain 'F' and resid 324 through 331 removed outlier: 3.564A pdb=" N TRP F 328 " --> pdb=" O THR F 324 " (cutoff:3.500A) Processing helix chain 'F' and resid 365 through 385 removed outlier: 3.732A pdb=" N TYR F 385 " --> pdb=" O TYR F 381 " (cutoff:3.500A) Processing helix chain 'F' and resid 386 through 388 No H-bonds generated for 'chain 'F' and resid 386 through 388' Processing helix chain 'F' and resid 389 through 393 Processing helix chain 'F' and resid 397 through 413 removed outlier: 4.280A pdb=" N HIS F 401 " --> pdb=" O ASN F 397 " (cutoff:3.500A) removed outlier: 4.274A pdb=" N GLU F 402 " --> pdb=" O GLU F 398 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N GLY F 405 " --> pdb=" O HIS F 401 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N MET F 408 " --> pdb=" O VAL F 404 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ALA F 413 " --> pdb=" O SER F 409 " (cutoff:3.500A) Processing helix chain 'F' and resid 414 through 421 Processing helix chain 'F' and resid 431 through 447 removed outlier: 3.594A pdb=" N GLU F 435 " --> pdb=" O ASP F 431 " (cutoff:3.500A) Processing helix chain 'F' and resid 448 through 465 removed outlier: 4.396A pdb=" N PHE F 452 " --> pdb=" O GLY F 448 " (cutoff:3.500A) Processing helix chain 'F' and resid 469 through 471 No H-bonds generated for 'chain 'F' and resid 469 through 471' Processing helix chain 'F' and resid 472 through 484 removed outlier: 3.502A pdb=" N GLU F 479 " --> pdb=" O LYS F 475 " (cutoff:3.500A) Processing helix chain 'F' and resid 499 through 502 removed outlier: 3.811A pdb=" N SER F 502 " --> pdb=" O ASP F 499 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 499 through 502' Processing helix chain 'F' and resid 503 through 508 Processing helix chain 'F' and resid 512 through 533 removed outlier: 4.406A pdb=" N TYR F 516 " --> pdb=" O PHE F 512 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N PHE F 523 " --> pdb=" O THR F 519 " (cutoff:3.500A) Processing helix chain 'F' and resid 538 through 542 Processing helix chain 'F' and resid 547 through 559 removed outlier: 3.907A pdb=" N MET F 557 " --> pdb=" O LYS F 553 " (cutoff:3.500A) Processing helix chain 'F' and resid 565 through 574 Processing helix chain 'F' and resid 581 through 588 Processing helix chain 'F' and resid 588 through 599 Processing sheet with id=AA1, first strand: chain 'A' and resid 27 through 30 Processing sheet with id=AA2, first strand: chain 'A' and resid 27 through 30 removed outlier: 8.180A pdb=" N ASN A 61 " --> pdb=" O TYR A 269 " (cutoff:3.500A) removed outlier: 6.149A pdb=" N TYR A 269 " --> pdb=" O ASN A 61 " (cutoff:3.500A) removed outlier: 6.319A pdb=" N PHE A 201 " --> pdb=" O ASP A 228 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N ASP A 228 " --> pdb=" O PHE A 201 " (cutoff:3.500A) removed outlier: 6.873A pdb=" N ILE A 203 " --> pdb=" O LEU A 226 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 42 through 43 removed outlier: 5.115A pdb=" N ASP C 574 " --> pdb=" O ILE C 587 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 47 through 55 removed outlier: 4.026A pdb=" N ASP A 287 " --> pdb=" O LYS A 278 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 84 through 85 removed outlier: 3.541A pdb=" N LEU A 84 " --> pdb=" O PHE A 238 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N GLY A 103 " --> pdb=" O LEU A 241 " (cutoff:3.500A) removed outlier: 11.261A pdb=" N VAL A 126 " --> pdb=" O GLU A 169 " (cutoff:3.500A) removed outlier: 9.809A pdb=" N GLU A 169 " --> pdb=" O VAL A 126 " (cutoff:3.500A) removed outlier: 11.082A pdb=" N ILE A 128 " --> pdb=" O THR A 167 " (cutoff:3.500A) removed outlier: 8.508A pdb=" N THR A 167 " --> pdb=" O ILE A 128 " (cutoff:3.500A) removed outlier: 6.766A pdb=" N VAL A 130 " --> pdb=" O ASN A 165 " (cutoff:3.500A) removed outlier: 6.668A pdb=" N ASN A 165 " --> pdb=" O VAL A 130 " (cutoff:3.500A) removed outlier: 6.551A pdb=" N GLU A 132 " --> pdb=" O ALA A 163 " (cutoff:3.500A) removed outlier: 4.640A pdb=" N ALA A 163 " --> pdb=" O GLU A 132 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N GLN A 134 " --> pdb=" O SER A 161 " (cutoff:3.500A) removed outlier: 7.457A pdb=" N VAL A 159 " --> pdb=" O CYS A 136 " (cutoff:3.500A) removed outlier: 11.210A pdb=" N ASP A 138 " --> pdb=" O PHE A 157 " (cutoff:3.500A) removed outlier: 9.509A pdb=" N PHE A 157 " --> pdb=" O ASP A 138 " (cutoff:3.500A) removed outlier: 11.538A pdb=" N PHE A 140 " --> pdb=" O SER A 155 " (cutoff:3.500A) removed outlier: 9.549A pdb=" N SER A 155 " --> pdb=" O PHE A 140 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 84 through 85 removed outlier: 3.541A pdb=" N LEU A 84 " --> pdb=" O PHE A 238 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N GLY A 103 " --> pdb=" O LEU A 241 " (cutoff:3.500A) removed outlier: 8.121A pdb=" N LEU A 244 " --> pdb=" O PRO A 139 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N LEU A 141 " --> pdb=" O LEU A 244 " (cutoff:3.500A) removed outlier: 7.871A pdb=" N ARG A 246 " --> pdb=" O LEU A 141 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N VAL A 143 " --> pdb=" O ARG A 246 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 311 through 319 removed outlier: 6.662A pdb=" N VAL A 595 " --> pdb=" O THR A 315 " (cutoff:3.500A) removed outlier: 4.568A pdb=" N ASN A 317 " --> pdb=" O GLY A 593 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N GLY A 593 " --> pdb=" O ASN A 317 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N GLY A 594 " --> pdb=" O GLN A 613 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 325 through 328 removed outlier: 5.055A pdb=" N ASP A 574 " --> pdb=" O ILE A 587 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N PHE A 565 " --> pdb=" O PHE B 43 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 354 through 358 removed outlier: 4.572A pdb=" N ASN A 394 " --> pdb=" O GLU A 516 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N GLU A 516 " --> pdb=" O ASN A 394 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 391 through 392 Processing sheet with id=AB2, first strand: chain 'A' and resid 452 through 454 Processing sheet with id=AB3, first strand: chain 'A' and resid 473 through 474 Processing sheet with id=AB4, first strand: chain 'A' and resid 654 through 655 removed outlier: 6.160A pdb=" N GLU A 654 " --> pdb=" O ALA A 694 " (cutoff:3.500A) removed outlier: 8.762A pdb=" N THR A 696 " --> pdb=" O GLU A 654 " (cutoff:3.500A) removed outlier: 6.366A pdb=" N ILE A 670 " --> pdb=" O ILE A 666 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'A' and resid 701 through 704 removed outlier: 6.827A pdb=" N ALA A 701 " --> pdb=" O ILE B 788 " (cutoff:3.500A) removed outlier: 8.159A pdb=" N LYS B 790 " --> pdb=" O ALA A 701 " (cutoff:3.500A) removed outlier: 7.736A pdb=" N ASN A 703 " --> pdb=" O LYS B 790 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB5 Processing sheet with id=AB6, first strand: chain 'A' and resid 711 through 728 removed outlier: 6.514A pdb=" N SER A 711 " --> pdb=" O THR A1076 " (cutoff:3.500A) removed outlier: 6.875A pdb=" N THR A1076 " --> pdb=" O SER A 711 " (cutoff:3.500A) removed outlier: 6.632A pdb=" N ALA A 713 " --> pdb=" O ASN A1074 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N ASN A1074 " --> pdb=" O ALA A 713 " (cutoff:3.500A) removed outlier: 6.205A pdb=" N GLU A1072 " --> pdb=" O PRO A 715 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N GLY A1059 " --> pdb=" O SER A1055 " (cutoff:3.500A) removed outlier: 5.247A pdb=" N SER A1055 " --> pdb=" O GLY A1059 " (cutoff:3.500A) removed outlier: 6.666A pdb=" N VAL A1061 " --> pdb=" O PRO A1053 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N LEU A1063 " --> pdb=" O SER A1051 " (cutoff:3.500A) removed outlier: 4.451A pdb=" N SER A1051 " --> pdb=" O LEU A1063 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N VAL A1065 " --> pdb=" O LEU A1049 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'A' and resid 711 through 728 removed outlier: 6.514A pdb=" N SER A 711 " --> pdb=" O THR A1076 " (cutoff:3.500A) removed outlier: 6.875A pdb=" N THR A1076 " --> pdb=" O SER A 711 " (cutoff:3.500A) removed outlier: 6.632A pdb=" N ALA A 713 " --> pdb=" O ASN A1074 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N ASN A1074 " --> pdb=" O ALA A 713 " (cutoff:3.500A) removed outlier: 6.205A pdb=" N GLU A1072 " --> pdb=" O PRO A 715 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ALA A1078 " --> pdb=" O PHE A1095 " (cutoff:3.500A) removed outlier: 4.572A pdb=" N PHE A1095 " --> pdb=" O ALA A1078 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'A' and resid 733 through 736 removed outlier: 4.310A pdb=" N LYS A 733 " --> pdb=" O LEU A 861 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'A' and resid 787 through 790 removed outlier: 3.611A pdb=" N LYS A 790 " --> pdb=" O ASN C 703 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'A' and resid 1120 through 1122 Processing sheet with id=AC2, first strand: chain 'B' and resid 27 through 30 Processing sheet with id=AC3, first strand: chain 'B' and resid 27 through 30 removed outlier: 8.231A pdb=" N ASN B 61 " --> pdb=" O TYR B 269 " (cutoff:3.500A) removed outlier: 6.162A pdb=" N TYR B 269 " --> pdb=" O ASN B 61 " (cutoff:3.500A) removed outlier: 5.532A pdb=" N SER B 205 " --> pdb=" O PRO B 225 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'B' and resid 47 through 55 removed outlier: 4.040A pdb=" N ASP B 287 " --> pdb=" O LYS B 278 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'B' and resid 84 through 85 removed outlier: 3.570A pdb=" N LEU B 84 " --> pdb=" O PHE B 238 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N GLY B 103 " --> pdb=" O LEU B 241 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N PHE B 168 " --> pdb=" O VAL B 130 " (cutoff:3.500A) removed outlier: 7.673A pdb=" N GLU B 132 " --> pdb=" O CYS B 166 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N CYS B 166 " --> pdb=" O GLU B 132 " (cutoff:3.500A) removed outlier: 10.195A pdb=" N GLN B 134 " --> pdb=" O ASN B 164 " (cutoff:3.500A) removed outlier: 9.282A pdb=" N ASN B 164 " --> pdb=" O GLN B 134 " (cutoff:3.500A) removed outlier: 8.294A pdb=" N CYS B 136 " --> pdb=" O SER B 162 " (cutoff:3.500A) removed outlier: 10.321A pdb=" N SER B 162 " --> pdb=" O CYS B 136 " (cutoff:3.500A) removed outlier: 10.242A pdb=" N ASP B 138 " --> pdb=" O TYR B 160 " (cutoff:3.500A) removed outlier: 7.551A pdb=" N TYR B 160 " --> pdb=" O ASP B 138 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N GLU B 156 " --> pdb=" O GLY B 142 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N TYR B 144 " --> pdb=" O GLU B 154 " (cutoff:3.500A) removed outlier: 5.582A pdb=" N GLU B 154 " --> pdb=" O TYR B 144 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'B' and resid 84 through 85 removed outlier: 3.570A pdb=" N LEU B 84 " --> pdb=" O PHE B 238 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N GLY B 103 " --> pdb=" O LEU B 241 " (cutoff:3.500A) removed outlier: 8.099A pdb=" N LEU B 244 " --> pdb=" O PRO B 139 " (cutoff:3.500A) removed outlier: 6.945A pdb=" N LEU B 141 " --> pdb=" O LEU B 244 " (cutoff:3.500A) removed outlier: 7.901A pdb=" N ARG B 246 " --> pdb=" O LEU B 141 " (cutoff:3.500A) removed outlier: 6.678A pdb=" N VAL B 143 " --> pdb=" O ARG B 246 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'B' and resid 311 through 318 removed outlier: 6.713A pdb=" N VAL B 595 " --> pdb=" O THR B 315 " (cutoff:3.500A) removed outlier: 4.634A pdb=" N ASN B 317 " --> pdb=" O GLY B 593 " (cutoff:3.500A) removed outlier: 6.376A pdb=" N GLY B 593 " --> pdb=" O ASN B 317 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N GLY B 594 " --> pdb=" O GLN B 613 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'B' and resid 325 through 328 removed outlier: 5.247A pdb=" N ASP B 574 " --> pdb=" O ILE B 587 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N PHE B 565 " --> pdb=" O PHE C 43 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'B' and resid 354 through 358 removed outlier: 4.146A pdb=" N ASN B 394 " --> pdb=" O GLU B 516 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N GLU B 516 " --> pdb=" O ASN B 394 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'B' and resid 391 through 392 Processing sheet with id=AD2, first strand: chain 'B' and resid 452 through 454 Processing sheet with id=AD3, first strand: chain 'B' and resid 473 through 474 Processing sheet with id=AD4, first strand: chain 'B' and resid 654 through 655 removed outlier: 6.205A pdb=" N GLU B 654 " --> pdb=" O ALA B 694 " (cutoff:3.500A) removed outlier: 8.797A pdb=" N THR B 696 " --> pdb=" O GLU B 654 " (cutoff:3.500A) removed outlier: 6.369A pdb=" N ILE B 670 " --> pdb=" O ILE B 666 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'B' and resid 701 through 704 removed outlier: 6.797A pdb=" N ALA B 701 " --> pdb=" O ILE C 788 " (cutoff:3.500A) removed outlier: 8.132A pdb=" N LYS C 790 " --> pdb=" O ALA B 701 " (cutoff:3.500A) removed outlier: 7.719A pdb=" N ASN B 703 " --> pdb=" O LYS C 790 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD5 Processing sheet with id=AD6, first strand: chain 'B' and resid 711 through 728 removed outlier: 6.533A pdb=" N SER B 711 " --> pdb=" O THR B1076 " (cutoff:3.500A) removed outlier: 6.873A pdb=" N THR B1076 " --> pdb=" O SER B 711 " (cutoff:3.500A) removed outlier: 6.625A pdb=" N ALA B 713 " --> pdb=" O ASN B1074 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ASN B1074 " --> pdb=" O ALA B 713 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N GLU B1072 " --> pdb=" O PRO B 715 " (cutoff:3.500A) removed outlier: 6.992A pdb=" N GLY B1059 " --> pdb=" O SER B1055 " (cutoff:3.500A) removed outlier: 5.250A pdb=" N SER B1055 " --> pdb=" O GLY B1059 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N VAL B1061 " --> pdb=" O PRO B1053 " (cutoff:3.500A) removed outlier: 6.407A pdb=" N LEU B1063 " --> pdb=" O SER B1051 " (cutoff:3.500A) removed outlier: 4.437A pdb=" N SER B1051 " --> pdb=" O LEU B1063 " (cutoff:3.500A) removed outlier: 6.940A pdb=" N VAL B1065 " --> pdb=" O LEU B1049 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'B' and resid 711 through 728 removed outlier: 6.533A pdb=" N SER B 711 " --> pdb=" O THR B1076 " (cutoff:3.500A) removed outlier: 6.873A pdb=" N THR B1076 " --> pdb=" O SER B 711 " (cutoff:3.500A) removed outlier: 6.625A pdb=" N ALA B 713 " --> pdb=" O ASN B1074 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ASN B1074 " --> pdb=" O ALA B 713 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N GLU B1072 " --> pdb=" O PRO B 715 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N ALA B1078 " --> pdb=" O PHE B1095 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N PHE B1095 " --> pdb=" O ALA B1078 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'B' and resid 733 through 736 removed outlier: 4.273A pdb=" N LYS B 733 " --> pdb=" O LEU B 861 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'B' and resid 1120 through 1122 Processing sheet with id=AE1, first strand: chain 'C' and resid 27 through 30 Processing sheet with id=AE2, first strand: chain 'C' and resid 27 through 30 removed outlier: 8.133A pdb=" N ASN C 61 " --> pdb=" O TYR C 269 " (cutoff:3.500A) removed outlier: 6.121A pdb=" N TYR C 269 " --> pdb=" O ASN C 61 " (cutoff:3.500A) removed outlier: 6.247A pdb=" N PHE C 201 " --> pdb=" O ASP C 228 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N ASP C 228 " --> pdb=" O PHE C 201 " (cutoff:3.500A) removed outlier: 6.797A pdb=" N ILE C 203 " --> pdb=" O LEU C 226 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'C' and resid 47 through 55 removed outlier: 4.022A 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 removed outlier: 3.507A pdb=" N LEU C 84 " --> pdb=" O PHE C 238 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N GLY C 103 " --> pdb=" O LEU C 241 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N PHE C 168 " --> pdb=" O VAL C 130 " (cutoff:3.500A) removed outlier: 7.667A pdb=" N GLU C 132 " --> pdb=" O CYS C 166 " (cutoff:3.500A) removed outlier: 7.485A pdb=" N CYS C 166 " --> pdb=" O GLU C 132 " (cutoff:3.500A) removed outlier: 10.180A pdb=" N GLN C 134 " --> pdb=" O ASN C 164 " (cutoff:3.500A) removed outlier: 9.263A pdb=" N ASN C 164 " --> pdb=" O GLN C 134 " (cutoff:3.500A) removed outlier: 8.292A pdb=" N CYS C 136 " --> pdb=" O SER C 162 " (cutoff:3.500A) removed outlier: 10.298A pdb=" N SER C 162 " --> pdb=" O CYS C 136 " (cutoff:3.500A) removed outlier: 10.271A pdb=" N ASP C 138 " --> pdb=" O TYR C 160 " (cutoff:3.500A) removed outlier: 7.592A pdb=" N TYR C 160 " --> pdb=" O ASP C 138 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N GLU C 156 " --> pdb=" O GLY C 142 " (cutoff:3.500A) removed outlier: 6.611A pdb=" N TYR C 144 " --> pdb=" O GLU C 154 " (cutoff:3.500A) removed outlier: 5.622A pdb=" N GLU C 154 " --> pdb=" O TYR C 144 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'C' and resid 84 through 85 removed outlier: 3.507A pdb=" N LEU C 84 " --> pdb=" O PHE C 238 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N GLY C 103 " --> pdb=" O LEU C 241 " (cutoff:3.500A) removed outlier: 8.175A pdb=" N LEU C 244 " --> pdb=" O PRO C 139 " (cutoff:3.500A) removed outlier: 7.006A pdb=" N LEU C 141 " --> pdb=" O LEU C 244 " (cutoff:3.500A) removed outlier: 7.957A pdb=" N ARG C 246 " --> pdb=" O LEU C 141 " (cutoff:3.500A) removed outlier: 6.771A pdb=" N VAL C 143 " --> pdb=" O ARG C 246 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'C' and resid 311 through 319 removed outlier: 6.685A pdb=" N VAL C 595 " --> pdb=" O THR C 315 " (cutoff:3.500A) removed outlier: 4.543A pdb=" N ASN C 317 " --> pdb=" O GLY C 593 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N GLY C 593 " --> pdb=" O ASN C 317 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N GLY C 594 " --> pdb=" O GLN C 613 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'C' and resid 354 through 358 removed outlier: 4.223A pdb=" N ASN C 394 " --> pdb=" O GLU C 516 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N GLU C 516 " --> pdb=" O ASN C 394 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'C' and resid 391 through 392 Processing sheet with id=AE9, first strand: chain 'C' and resid 452 through 454 Processing sheet with id=AF1, first strand: chain 'C' and resid 473 through 474 Processing sheet with id=AF2, first strand: chain 'C' and resid 654 through 655 removed outlier: 6.197A pdb=" N GLU C 654 " --> pdb=" O ALA C 694 " (cutoff:3.500A) removed outlier: 8.792A pdb=" N THR C 696 " --> pdb=" O GLU C 654 " (cutoff:3.500A) removed outlier: 6.371A pdb=" N ILE C 670 " --> pdb=" O ILE C 666 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'C' and resid 711 through 728 removed outlier: 6.510A pdb=" N SER C 711 " --> pdb=" O THR C1076 " (cutoff:3.500A) removed outlier: 6.870A pdb=" N THR C1076 " --> pdb=" O SER C 711 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N ALA C 713 " --> pdb=" O ASN C1074 " (cutoff:3.500A) removed outlier: 6.794A pdb=" N ASN C1074 " --> pdb=" O ALA C 713 " (cutoff:3.500A) removed outlier: 6.213A pdb=" N GLU C1072 " --> pdb=" O PRO C 715 " (cutoff:3.500A) removed outlier: 6.985A pdb=" N GLY C1059 " --> pdb=" O SER C1055 " (cutoff:3.500A) removed outlier: 5.243A pdb=" N SER C1055 " --> pdb=" O GLY C1059 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N VAL C1061 " --> pdb=" O PRO C1053 " (cutoff:3.500A) removed outlier: 6.395A pdb=" N LEU C1063 " --> pdb=" O SER C1051 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N SER C1051 " --> pdb=" O LEU C1063 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N VAL C1065 " --> pdb=" O LEU C1049 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'C' and resid 711 through 728 removed outlier: 6.510A pdb=" N SER C 711 " --> pdb=" O THR C1076 " (cutoff:3.500A) removed outlier: 6.870A pdb=" N THR C1076 " --> pdb=" O SER C 711 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N ALA C 713 " --> pdb=" O ASN C1074 " (cutoff:3.500A) removed outlier: 6.794A pdb=" N ASN C1074 " --> pdb=" O ALA C 713 " (cutoff:3.500A) removed outlier: 6.213A pdb=" N GLU C1072 " --> pdb=" O PRO C 715 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALA C1078 " --> pdb=" O PHE C1095 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N PHE C1095 " --> pdb=" O ALA C1078 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'C' and resid 733 through 736 removed outlier: 4.304A pdb=" N LYS C 733 " --> pdb=" O LEU C 861 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'C' and resid 1120 through 1122 Processing sheet with id=AF7, first strand: chain 'D' and resid 131 through 132 removed outlier: 3.522A pdb=" N VAL D 132 " --> pdb=" O LEU D 142 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N LEU D 142 " --> pdb=" O VAL D 132 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF7 Processing sheet with id=AF8, first strand: chain 'D' and resid 262 through 263 removed outlier: 6.031A pdb=" N LEU D 262 " --> pdb=" O VAL D 488 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF8 Processing sheet with id=AF9, first strand: chain 'D' and resid 347 through 352 removed outlier: 6.363A pdb=" N ASP D 355 " --> pdb=" O LEU D 351 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'E' and resid 131 through 132 removed outlier: 3.801A pdb=" N LEU E 142 " --> pdb=" O VAL E 132 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'E' and resid 262 through 263 removed outlier: 5.977A pdb=" N LEU E 262 " --> pdb=" O VAL E 488 " (cutoff:3.500A) No H-bonds generated for sheet with id=AG2 Processing sheet with id=AG3, first strand: chain 'E' and resid 347 through 352 removed outlier: 6.355A pdb=" N ASP E 355 " --> pdb=" O LEU E 351 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'F' and resid 131 through 132 removed outlier: 3.547A pdb=" N VAL F 132 " --> pdb=" O LEU F 142 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N LEU F 142 " --> pdb=" O VAL F 132 " (cutoff:3.500A) No H-bonds generated for sheet with id=AG4 Processing sheet with id=AG5, first strand: chain 'F' and resid 262 through 263 removed outlier: 6.053A pdb=" N LEU F 262 " --> pdb=" O VAL F 488 " (cutoff:3.500A) No H-bonds generated for sheet with id=AG5 Processing sheet with id=AG6, first strand: chain 'F' and resid 347 through 352 removed outlier: 6.363A pdb=" N ASP F 355 " --> pdb=" O LEU F 351 " (cutoff:3.500A) 1984 hydrogen bonds defined for protein. 5586 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: 19.00 Time building geometry restraints manager: 18.26 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: 12547 1.34 - 1.47: 10450 1.47 - 1.59: 17779 1.59 - 1.71: 0 1.71 - 1.84: 288 Bond restraints: 41064 Sorted by residual: bond pdb=" C1 NAG B1303 " pdb=" O5 NAG B1303 " ideal model delta sigma weight residual 1.406 1.460 -0.054 2.00e-02 2.50e+03 7.34e+00 bond pdb=" C1 NAG B1302 " pdb=" O5 NAG B1302 " ideal model delta sigma weight residual 1.406 1.460 -0.054 2.00e-02 2.50e+03 7.16e+00 bond pdb=" C1 NAG A1302 " pdb=" O5 NAG A1302 " ideal model delta sigma weight residual 1.406 1.459 -0.053 2.00e-02 2.50e+03 7.12e+00 bond pdb=" C1 NAG D 702 " pdb=" O5 NAG D 702 " ideal model delta sigma weight residual 1.406 1.459 -0.053 2.00e-02 2.50e+03 7.11e+00 bond pdb=" C1 NAG K 1 " pdb=" O5 NAG K 1 " ideal model delta sigma weight residual 1.406 1.459 -0.053 2.00e-02 2.50e+03 7.07e+00 ... (remaining 41059 not shown) Histogram of bond angle deviations from ideal: 99.02 - 106.03: 1065 106.03 - 113.05: 21759 113.05 - 120.06: 14589 120.06 - 127.07: 17920 127.07 - 134.09: 527 Bond angle restraints: 55860 Sorted by residual: angle pdb=" CA TYR A 495 " pdb=" CB TYR A 495 " pdb=" CG TYR A 495 " ideal model delta sigma weight residual 113.90 123.36 -9.46 1.80e+00 3.09e-01 2.76e+01 angle pdb=" CA TYR C 495 " pdb=" CB TYR C 495 " pdb=" CG TYR C 495 " ideal model delta sigma weight residual 113.90 123.31 -9.41 1.80e+00 3.09e-01 2.73e+01 angle pdb=" CA TYR B 495 " pdb=" CB TYR B 495 " pdb=" CG TYR B 495 " ideal model delta sigma weight residual 113.90 123.18 -9.28 1.80e+00 3.09e-01 2.66e+01 angle pdb=" C SER C 359 " pdb=" N ASN C 360 " pdb=" CA ASN C 360 " ideal model delta sigma weight residual 122.82 129.28 -6.46 1.42e+00 4.96e-01 2.07e+01 angle pdb=" C SER B 359 " pdb=" N ASN B 360 " pdb=" CA ASN B 360 " ideal model delta sigma weight residual 122.82 129.19 -6.37 1.42e+00 4.96e-01 2.01e+01 ... (remaining 55855 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.74: 23287 17.74 - 35.48: 1690 35.48 - 53.22: 287 53.22 - 70.95: 86 70.95 - 88.69: 51 Dihedral angle restraints: 25401 sinusoidal: 11067 harmonic: 14334 Sorted by residual: dihedral pdb=" CB CYS E 133 " pdb=" SG CYS E 133 " pdb=" SG CYS E 141 " pdb=" CB CYS E 141 " ideal model delta sinusoidal sigma weight residual -86.00 -47.40 -38.60 1 1.00e+01 1.00e-02 2.10e+01 dihedral pdb=" CB CYS F 133 " pdb=" SG CYS F 133 " pdb=" SG CYS F 141 " pdb=" CB CYS F 141 " ideal model delta sinusoidal sigma weight residual -86.00 -48.16 -37.84 1 1.00e+01 1.00e-02 2.02e+01 dihedral pdb=" CB CYS D 133 " pdb=" SG CYS D 133 " pdb=" SG CYS D 141 " pdb=" CB CYS D 141 " ideal model delta sinusoidal sigma weight residual -86.00 -48.34 -37.66 1 1.00e+01 1.00e-02 2.00e+01 ... (remaining 25398 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.055: 4670 0.055 - 0.109: 1292 0.109 - 0.164: 359 0.164 - 0.218: 41 0.218 - 0.273: 13 Chirality restraints: 6375 Sorted by residual: chirality pdb=" C1 NAG M 1 " pdb=" ND2 ASN B 17 " pdb=" C2 NAG M 1 " pdb=" O5 NAG M 1 " both_signs ideal model delta sigma weight residual False -2.40 -2.13 -0.27 2.00e-01 2.50e+01 1.86e+00 chirality pdb=" C1 NAG S 1 " pdb=" ND2 ASN C 17 " pdb=" C2 NAG S 1 " pdb=" O5 NAG S 1 " both_signs ideal model delta sigma weight residual False -2.40 -2.13 -0.27 2.00e-01 2.50e+01 1.78e+00 chirality pdb=" CB VAL A 576 " pdb=" CA VAL A 576 " pdb=" CG1 VAL A 576 " pdb=" CG2 VAL A 576 " both_signs ideal model delta sigma weight residual False -2.63 -2.37 -0.26 2.00e-01 2.50e+01 1.71e+00 ... (remaining 6372 not shown) Planarity restraints: 7191 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA ARG F 169 " -0.014 2.00e-02 2.50e+03 2.85e-02 8.11e+00 pdb=" C ARG F 169 " 0.049 2.00e-02 2.50e+03 pdb=" O ARG F 169 " -0.018 2.00e-02 2.50e+03 pdb=" N SER F 170 " -0.017 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ARG E 169 " 0.014 2.00e-02 2.50e+03 2.82e-02 7.97e+00 pdb=" C ARG E 169 " -0.049 2.00e-02 2.50e+03 pdb=" O ARG E 169 " 0.018 2.00e-02 2.50e+03 pdb=" N SER E 170 " 0.017 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ARG D 169 " -0.014 2.00e-02 2.50e+03 2.77e-02 7.70e+00 pdb=" C ARG D 169 " 0.048 2.00e-02 2.50e+03 pdb=" O ARG D 169 " -0.018 2.00e-02 2.50e+03 pdb=" N SER D 170 " -0.016 2.00e-02 2.50e+03 ... (remaining 7188 not shown) Histogram of nonbonded interaction distances: 2.28 - 2.80: 10411 2.80 - 3.33: 34881 3.33 - 3.85: 69032 3.85 - 4.38: 79045 4.38 - 4.90: 136628 Nonbonded interactions: 329997 Sorted by model distance: nonbonded pdb=" OH TYR C 37 " pdb=" O LEU C 54 " model vdw 2.281 2.440 nonbonded pdb=" OH TYR B 37 " pdb=" O LEU B 54 " model vdw 2.282 2.440 nonbonded pdb=" OH TYR A 37 " pdb=" O LEU A 54 " model vdw 2.288 2.440 nonbonded pdb=" OH TYR C 756 " pdb=" OD1 ASP C 994 " model vdw 2.290 2.440 nonbonded pdb=" O ASP A 80 " pdb=" OH TYR A 265 " model vdw 2.294 2.440 ... (remaining 329992 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 'E' selection = chain 'F' } ncs_group { reference = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.720 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: 0.050 Extract box with map and model: 15.400 Check model and map are aligned: 0.600 Set scattering table: 0.370 Process input model: 110.210 Find NCS groups from input model: 2.440 Set up NCS constraints: 0.660 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:13.060 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 145.520 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7549 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 : 0.005 0.059 41064 Z= 0.305 Angle : 0.818 9.740 55860 Z= 0.449 Chirality : 0.055 0.273 6375 Planarity : 0.006 0.061 7131 Dihedral : 13.112 88.692 16029 Min Nonbonded Distance : 2.281 Molprobity Statistics. All-atom Clashscore : 3.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.14 % Favored : 97.86 % Rotamer: Outliers : 0.00 % Allowed : 2.60 % Favored : 97.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.20 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.13 (0.11), residues: 4854 helix: 0.50 (0.11), residues: 1757 sheet: 0.84 (0.18), residues: 732 loop : -0.80 (0.11), residues: 2365 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP C 886 HIS 0.006 0.001 HIS F 378 PHE 0.028 0.002 PHE D 369 TYR 0.045 0.002 TYR A 495 ARG 0.009 0.001 ARG E 460 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9708 Ramachandran restraints generated. 4854 Oldfield, 0 Emsley, 4854 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9708 Ramachandran restraints generated. 4854 Oldfield, 0 Emsley, 4854 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 456 residues out of total 4311 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 456 time to evaluate : 4.754 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 79 PHE cc_start: 0.5820 (t80) cc_final: 0.4270 (t80) REVERT: A 141 LEU cc_start: 0.8686 (mm) cc_final: 0.8405 (tp) REVERT: B 79 PHE cc_start: 0.6787 (t80) cc_final: 0.6008 (t80) REVERT: B 134 GLN cc_start: 0.8928 (tp40) cc_final: 0.8370 (tm-30) REVERT: B 141 LEU cc_start: 0.8854 (mm) cc_final: 0.8616 (tp) REVERT: B 175 PHE cc_start: 0.6762 (m-10) cc_final: 0.6309 (m-10) REVERT: B 440 ASN cc_start: 0.9179 (m-40) cc_final: 0.8611 (t0) REVERT: B 455 LEU cc_start: 0.8893 (tp) cc_final: 0.8566 (tp) REVERT: B 464 PHE cc_start: 0.8100 (m-80) cc_final: 0.7803 (m-80) REVERT: B 983 ARG cc_start: 0.7724 (mtp180) cc_final: 0.7395 (ttm110) REVERT: B 1005 GLN cc_start: 0.7548 (mt0) cc_final: 0.7175 (mt0) REVERT: C 66 HIS cc_start: 0.6499 (m90) cc_final: 0.6237 (m90) REVERT: C 129 LYS cc_start: 0.8401 (mtmt) cc_final: 0.8151 (tttp) REVERT: D 23 GLU cc_start: 0.6141 (tp30) cc_final: 0.4858 (pt0) REVERT: D 82 MET cc_start: 0.6103 (mtp) cc_final: 0.5375 (tmt) REVERT: D 83 TYR cc_start: 0.2189 (m-80) cc_final: 0.0954 (m-80) REVERT: D 150 GLU cc_start: 0.3958 (tm-30) cc_final: 0.3518 (tt0) REVERT: D 168 TRP cc_start: 0.0700 (t-100) cc_final: 0.0306 (m100) REVERT: D 323 MET cc_start: 0.2442 (mmp) cc_final: 0.0933 (mmp) REVERT: D 515 TYR cc_start: 0.3523 (m-80) cc_final: 0.3286 (m-10) REVERT: E 332 MET cc_start: 0.2063 (ttp) cc_final: 0.1835 (ptm) REVERT: E 474 MET cc_start: 0.3312 (mmt) cc_final: 0.2913 (mmp) REVERT: F 266 LEU cc_start: 0.3719 (mt) cc_final: 0.3338 (mt) REVERT: F 579 MET cc_start: -0.0216 (ptm) cc_final: -0.0758 (ptp) outliers start: 0 outliers final: 0 residues processed: 456 average time/residue: 1.4886 time to fit residues: 835.3697 Evaluate side-chains 212 residues out of total 4311 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 212 time to evaluate : 4.789 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 489 random chunks: chunk 412 optimal weight: 5.9990 chunk 370 optimal weight: 0.4980 chunk 205 optimal weight: 2.9990 chunk 126 optimal weight: 7.9990 chunk 250 optimal weight: 9.9990 chunk 198 optimal weight: 1.9990 chunk 383 optimal weight: 30.0000 chunk 148 optimal weight: 0.6980 chunk 233 optimal weight: 0.3980 chunk 285 optimal weight: 3.9990 chunk 444 optimal weight: 30.0000 overall best weight: 1.3184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 354 ASN ** B1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 374 HIS E 552 GLN F 154 ASN F 374 HIS Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7604 moved from start: 0.1614 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 41064 Z= 0.211 Angle : 0.580 11.975 55860 Z= 0.296 Chirality : 0.043 0.246 6375 Planarity : 0.005 0.058 7131 Dihedral : 5.539 59.518 6906 Min Nonbonded Distance : 2.078 Molprobity Statistics. All-atom Clashscore : 7.61 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.36 % Favored : 98.64 % Rotamer: Outliers : 1.51 % Allowed : 7.61 % Favored : 90.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.20 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.62 (0.11), residues: 4854 helix: 1.47 (0.12), residues: 1766 sheet: 0.82 (0.18), residues: 765 loop : -0.54 (0.12), residues: 2323 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP D 165 HIS 0.012 0.001 HIS D 265 PHE 0.022 0.001 PHE D 504 TYR 0.021 0.001 TYR A1067 ARG 0.010 0.000 ARG D 161 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9708 Ramachandran restraints generated. 4854 Oldfield, 0 Emsley, 4854 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9708 Ramachandran restraints generated. 4854 Oldfield, 0 Emsley, 4854 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 296 residues out of total 4311 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 65 poor density : 231 time to evaluate : 4.752 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 141 LEU cc_start: 0.8635 (mm) cc_final: 0.8341 (tp) REVERT: A 565 PHE cc_start: 0.7519 (m-80) cc_final: 0.7313 (m-80) REVERT: B 54 LEU cc_start: 0.8738 (tp) cc_final: 0.8285 (tp) REVERT: B 79 PHE cc_start: 0.5787 (t80) cc_final: 0.5449 (t80) REVERT: B 134 GLN cc_start: 0.8925 (tp40) cc_final: 0.8338 (tm-30) REVERT: B 440 ASN cc_start: 0.9166 (m-40) cc_final: 0.8624 (t0) REVERT: B 517 LEU cc_start: 0.8354 (OUTLIER) cc_final: 0.7935 (mm) REVERT: B 979 ASP cc_start: 0.7933 (OUTLIER) cc_final: 0.7707 (t0) REVERT: B 1010 GLN cc_start: 0.7614 (OUTLIER) cc_final: 0.7295 (mp10) REVERT: D 23 GLU cc_start: 0.5615 (tp30) cc_final: 0.4611 (pt0) REVERT: D 82 MET cc_start: 0.5867 (mtp) cc_final: 0.5218 (tmt) REVERT: D 83 TYR cc_start: 0.2205 (m-80) cc_final: 0.1066 (m-80) REVERT: D 91 LEU cc_start: 0.3532 (OUTLIER) cc_final: 0.3283 (tm) REVERT: D 150 GLU cc_start: 0.3848 (tm-30) cc_final: 0.3396 (tt0) REVERT: D 270 MET cc_start: -0.0131 (OUTLIER) cc_final: -0.1364 (ttt) REVERT: D 332 MET cc_start: 0.1273 (ppp) cc_final: 0.0910 (pmm) REVERT: E 255 TYR cc_start: 0.2540 (m-80) cc_final: 0.2262 (m-10) REVERT: E 579 MET cc_start: -0.0648 (OUTLIER) cc_final: -0.1979 (ttp) REVERT: E 613 TYR cc_start: 0.2924 (t80) cc_final: 0.2708 (t80) REVERT: F 266 LEU cc_start: 0.3674 (mt) cc_final: 0.3448 (mt) REVERT: F 383 MET cc_start: 0.1488 (mtt) cc_final: 0.1026 (mtt) REVERT: F 579 MET cc_start: -0.0280 (ptm) cc_final: -0.1056 (ptp) outliers start: 65 outliers final: 15 residues processed: 276 average time/residue: 1.2518 time to fit residues: 433.9483 Evaluate side-chains 204 residues out of total 4311 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 183 time to evaluate : 4.496 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 240 THR Chi-restraints excluded: chain A residue 1141 LEU Chi-restraints excluded: chain B residue 157 PHE Chi-restraints excluded: chain B residue 240 THR Chi-restraints excluded: chain B residue 517 LEU Chi-restraints excluded: chain B residue 940 SER Chi-restraints excluded: chain B residue 979 ASP Chi-restraints excluded: chain B residue 1010 GLN Chi-restraints excluded: chain B residue 1141 LEU Chi-restraints excluded: chain C residue 157 PHE Chi-restraints excluded: chain C residue 565 PHE Chi-restraints excluded: chain C residue 582 LEU Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain D residue 91 LEU Chi-restraints excluded: chain D residue 152 MET Chi-restraints excluded: chain D residue 249 MET Chi-restraints excluded: chain D residue 265 HIS Chi-restraints excluded: chain D residue 270 MET Chi-restraints excluded: chain D residue 417 HIS Chi-restraints excluded: chain E residue 579 MET Chi-restraints excluded: chain F residue 92 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 489 random chunks: chunk 246 optimal weight: 20.0000 chunk 137 optimal weight: 7.9990 chunk 369 optimal weight: 9.9990 chunk 302 optimal weight: 0.9990 chunk 122 optimal weight: 7.9990 chunk 444 optimal weight: 30.0000 chunk 480 optimal weight: 30.0000 chunk 396 optimal weight: 30.0000 chunk 441 optimal weight: 7.9990 chunk 151 optimal weight: 0.0060 chunk 356 optimal weight: 10.0000 overall best weight: 5.0004 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 115 GLN A 824 ASN B 824 ASN B1002 GLN C 824 ASN C1005 GLN D 290 ASN D 586 ASN ** E 580 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 33 ASN F 388 GLN F 394 ASN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7742 moved from start: 0.2865 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.009 0.068 41064 Z= 0.590 Angle : 0.726 11.773 55860 Z= 0.369 Chirality : 0.049 0.301 6375 Planarity : 0.005 0.063 7131 Dihedral : 5.870 59.630 6906 Min Nonbonded Distance : 2.041 Molprobity Statistics. All-atom Clashscore : 10.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.94 % Favored : 98.06 % Rotamer: Outliers : 1.88 % Allowed : 8.49 % Favored : 89.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.20 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.54 (0.11), residues: 4854 helix: 1.45 (0.12), residues: 1784 sheet: 0.46 (0.18), residues: 749 loop : -0.50 (0.12), residues: 2321 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRP E 328 HIS 0.012 0.002 HIS E 228 PHE 0.029 0.002 PHE C 275 TYR 0.038 0.002 TYR F 521 ARG 0.007 0.001 ARG C 78 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9708 Ramachandran restraints generated. 4854 Oldfield, 0 Emsley, 4854 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9708 Ramachandran restraints generated. 4854 Oldfield, 0 Emsley, 4854 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 276 residues out of total 4311 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 81 poor density : 195 time to evaluate : 4.832 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 141 LEU cc_start: 0.8462 (mm) cc_final: 0.8117 (tp) REVERT: A 200 TYR cc_start: 0.8776 (OUTLIER) cc_final: 0.8509 (m-80) REVERT: B 134 GLN cc_start: 0.9044 (tp40) cc_final: 0.8452 (tm-30) REVERT: B 200 TYR cc_start: 0.8779 (OUTLIER) cc_final: 0.8453 (t80) REVERT: B 455 LEU cc_start: 0.8609 (OUTLIER) cc_final: 0.8319 (mt) REVERT: B 517 LEU cc_start: 0.8484 (OUTLIER) cc_final: 0.8179 (mm) REVERT: B 1010 GLN cc_start: 0.7796 (OUTLIER) cc_final: 0.7425 (mp10) REVERT: C 129 LYS cc_start: 0.8507 (mtmt) cc_final: 0.8135 (tttp) REVERT: C 1010 GLN cc_start: 0.7828 (OUTLIER) cc_final: 0.7603 (mp10) REVERT: D 23 GLU cc_start: 0.5704 (tp30) cc_final: 0.4638 (pt0) REVERT: D 82 MET cc_start: 0.6166 (mtp) cc_final: 0.5369 (tmt) REVERT: D 83 TYR cc_start: 0.2584 (m-80) cc_final: 0.1657 (m-80) REVERT: D 91 LEU cc_start: 0.3454 (OUTLIER) cc_final: 0.3196 (tm) REVERT: D 150 GLU cc_start: 0.4110 (tm-30) cc_final: 0.3545 (tt0) REVERT: D 152 MET cc_start: 0.0090 (tpp) cc_final: -0.0206 (tpp) REVERT: D 206 ASP cc_start: -0.0334 (t70) cc_final: -0.0723 (m-30) REVERT: D 479 GLU cc_start: 0.4676 (tt0) cc_final: 0.4393 (tm-30) REVERT: D 480 MET cc_start: 0.0367 (OUTLIER) cc_final: -0.0316 (mtt) REVERT: E 228 HIS cc_start: 0.5505 (OUTLIER) cc_final: 0.5234 (p90) REVERT: E 255 TYR cc_start: 0.2821 (m-80) cc_final: 0.2467 (m-10) REVERT: E 557 MET cc_start: 0.7673 (OUTLIER) cc_final: 0.7395 (tpt) REVERT: E 580 ASN cc_start: 0.6988 (m-40) cc_final: 0.6588 (p0) REVERT: F 144 LEU cc_start: 0.2185 (tp) cc_final: 0.1123 (pt) REVERT: F 266 LEU cc_start: 0.3144 (mt) cc_final: 0.2910 (mt) REVERT: F 392 LEU cc_start: 0.5243 (mt) cc_final: 0.4894 (tp) REVERT: F 579 MET cc_start: -0.0445 (ptm) cc_final: -0.0646 (ptp) outliers start: 81 outliers final: 23 residues processed: 254 average time/residue: 1.4040 time to fit residues: 446.1121 Evaluate side-chains 202 residues out of total 4311 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 33 poor density : 169 time to evaluate : 4.158 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 200 TYR Chi-restraints excluded: chain A residue 240 THR Chi-restraints excluded: chain A residue 242 LEU Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 1141 LEU Chi-restraints excluded: chain B residue 157 PHE Chi-restraints excluded: chain B residue 200 TYR Chi-restraints excluded: chain B residue 240 THR Chi-restraints excluded: chain B residue 441 LEU Chi-restraints excluded: chain B residue 455 LEU Chi-restraints excluded: chain B residue 517 LEU Chi-restraints excluded: chain B residue 565 PHE Chi-restraints excluded: chain B residue 934 ILE Chi-restraints excluded: chain B residue 940 SER Chi-restraints excluded: chain B residue 983 ARG Chi-restraints excluded: chain B residue 1010 GLN Chi-restraints excluded: chain B residue 1145 LEU Chi-restraints excluded: chain C residue 157 PHE Chi-restraints excluded: chain C residue 240 THR Chi-restraints excluded: chain C residue 565 PHE Chi-restraints excluded: chain C residue 1010 GLN Chi-restraints excluded: chain C residue 1141 LEU Chi-restraints excluded: chain D residue 91 LEU Chi-restraints excluded: chain D residue 249 MET Chi-restraints excluded: chain D residue 417 HIS Chi-restraints excluded: chain D residue 437 ASN Chi-restraints excluded: chain D residue 480 MET Chi-restraints excluded: chain E residue 228 HIS Chi-restraints excluded: chain E residue 365 THR Chi-restraints excluded: chain E residue 471 ASP Chi-restraints excluded: chain E residue 557 MET Chi-restraints excluded: chain F residue 55 THR Chi-restraints excluded: chain F residue 92 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 489 random chunks: chunk 439 optimal weight: 30.0000 chunk 334 optimal weight: 50.0000 chunk 230 optimal weight: 1.9990 chunk 49 optimal weight: 4.9990 chunk 212 optimal weight: 0.9990 chunk 298 optimal weight: 0.9980 chunk 446 optimal weight: 10.0000 chunk 472 optimal weight: 30.0000 chunk 233 optimal weight: 0.5980 chunk 423 optimal weight: 7.9990 chunk 127 optimal weight: 0.7980 overall best weight: 1.0784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 804 GLN C 935 GLN D 394 ASN ** E 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 250 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 388 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7671 moved from start: 0.2882 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 41064 Z= 0.182 Angle : 0.549 11.149 55860 Z= 0.279 Chirality : 0.043 0.291 6375 Planarity : 0.004 0.058 7131 Dihedral : 5.382 57.265 6906 Min Nonbonded Distance : 2.173 Molprobity Statistics. All-atom Clashscore : 8.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.44 % Favored : 98.56 % Rotamer: Outliers : 1.44 % Allowed : 9.88 % Favored : 88.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.20 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.80 (0.12), residues: 4854 helix: 1.78 (0.12), residues: 1777 sheet: 0.38 (0.18), residues: 730 loop : -0.36 (0.12), residues: 2347 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP B 104 HIS 0.013 0.001 HIS E 228 PHE 0.020 0.001 PHE D 327 TYR 0.022 0.001 TYR C1067 ARG 0.003 0.000 ARG B 457 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9708 Ramachandran restraints generated. 4854 Oldfield, 0 Emsley, 4854 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9708 Ramachandran restraints generated. 4854 Oldfield, 0 Emsley, 4854 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 247 residues out of total 4311 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 62 poor density : 185 time to evaluate : 4.374 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 141 LEU cc_start: 0.8396 (mm) cc_final: 0.8037 (tp) REVERT: B 134 GLN cc_start: 0.8994 (tp40) cc_final: 0.8305 (tm-30) REVERT: B 200 TYR cc_start: 0.8806 (OUTLIER) cc_final: 0.8391 (t80) REVERT: B 455 LEU cc_start: 0.8696 (OUTLIER) cc_final: 0.8395 (mt) REVERT: B 517 LEU cc_start: 0.8572 (OUTLIER) cc_final: 0.8191 (mm) REVERT: B 1010 GLN cc_start: 0.7468 (OUTLIER) cc_final: 0.7131 (mp10) REVERT: C 79 PHE cc_start: 0.6971 (OUTLIER) cc_final: 0.6675 (m-10) REVERT: C 129 LYS cc_start: 0.8609 (mtmt) cc_final: 0.8130 (tttp) REVERT: C 153 MET cc_start: 0.5028 (tmt) cc_final: 0.4019 (tpp) REVERT: D 23 GLU cc_start: 0.5675 (tp30) cc_final: 0.4527 (pt0) REVERT: D 82 MET cc_start: 0.6154 (mtp) cc_final: 0.5342 (tmt) REVERT: D 83 TYR cc_start: 0.2760 (m-80) cc_final: 0.1752 (m-80) REVERT: D 91 LEU cc_start: 0.3578 (OUTLIER) cc_final: 0.3312 (tm) REVERT: D 150 GLU cc_start: 0.3959 (tm-30) cc_final: 0.3455 (tt0) REVERT: D 543 ASP cc_start: 0.0355 (t0) cc_final: -0.0641 (p0) REVERT: E 236 LEU cc_start: 0.1930 (tm) cc_final: 0.1338 (pp) REVERT: E 255 TYR cc_start: 0.3258 (m-80) cc_final: 0.2998 (m-10) REVERT: E 557 MET cc_start: 0.7620 (OUTLIER) cc_final: 0.7379 (tpt) REVERT: E 579 MET cc_start: -0.0661 (ttp) cc_final: -0.1164 (ttp) REVERT: E 613 TYR cc_start: 0.3720 (t80) cc_final: 0.3400 (t80) REVERT: F 82 MET cc_start: -0.0919 (mpp) cc_final: -0.1751 (mpp) REVERT: F 144 LEU cc_start: 0.2403 (tp) cc_final: 0.1328 (pt) REVERT: F 161 ARG cc_start: 0.1944 (mmm160) cc_final: 0.1457 (mmp80) REVERT: F 266 LEU cc_start: 0.3345 (mt) cc_final: 0.2730 (mt) REVERT: F 365 THR cc_start: 0.1114 (OUTLIER) cc_final: 0.0676 (m) REVERT: F 392 LEU cc_start: 0.5157 (mt) cc_final: 0.4781 (tp) REVERT: F 579 MET cc_start: -0.0516 (ptm) cc_final: -0.0836 (ptp) outliers start: 62 outliers final: 22 residues processed: 229 average time/residue: 1.4034 time to fit residues: 402.3903 Evaluate side-chains 201 residues out of total 4311 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 171 time to evaluate : 4.837 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 240 THR Chi-restraints excluded: chain A residue 242 LEU Chi-restraints excluded: chain A residue 525 CYS Chi-restraints excluded: chain A residue 1141 LEU Chi-restraints excluded: chain A residue 1145 LEU Chi-restraints excluded: chain B residue 157 PHE Chi-restraints excluded: chain B residue 200 TYR Chi-restraints excluded: chain B residue 240 THR Chi-restraints excluded: chain B residue 441 LEU Chi-restraints excluded: chain B residue 455 LEU Chi-restraints excluded: chain B residue 456 PHE Chi-restraints excluded: chain B residue 517 LEU Chi-restraints excluded: chain B residue 571 ASP Chi-restraints excluded: chain B residue 1010 GLN Chi-restraints excluded: chain B residue 1145 LEU Chi-restraints excluded: chain C residue 79 PHE Chi-restraints excluded: chain C residue 157 PHE Chi-restraints excluded: chain C residue 565 PHE Chi-restraints excluded: chain C residue 1141 LEU Chi-restraints excluded: chain D residue 91 LEU Chi-restraints excluded: chain D residue 249 MET Chi-restraints excluded: chain D residue 318 VAL Chi-restraints excluded: chain D residue 417 HIS Chi-restraints excluded: chain E residue 471 ASP Chi-restraints excluded: chain E residue 485 VAL Chi-restraints excluded: chain E residue 557 MET Chi-restraints excluded: chain F residue 55 THR Chi-restraints excluded: chain F residue 365 THR Chi-restraints excluded: chain F residue 563 SER Chi-restraints excluded: chain F residue 570 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 489 random chunks: chunk 393 optimal weight: 8.9990 chunk 268 optimal weight: 4.9990 chunk 6 optimal weight: 5.9990 chunk 351 optimal weight: 40.0000 chunk 195 optimal weight: 1.9990 chunk 403 optimal weight: 9.9990 chunk 326 optimal weight: 3.9990 chunk 0 optimal weight: 20.0000 chunk 241 optimal weight: 20.0000 chunk 424 optimal weight: 9.9990 chunk 119 optimal weight: 9.9990 overall best weight: 5.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 755 GLN ** A1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 370 ASN ** B1005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 137 ASN ** C 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 804 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 935 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 969 ASN C1005 GLN D 540 HIS ** E 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 239 HIS ** E 250 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 330 ASN E 508 ASN ** F 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7766 moved from start: 0.3730 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.009 0.076 41064 Z= 0.596 Angle : 0.732 11.726 55860 Z= 0.369 Chirality : 0.049 0.379 6375 Planarity : 0.005 0.064 7131 Dihedral : 6.050 58.567 6906 Min Nonbonded Distance : 2.065 Molprobity Statistics. All-atom Clashscore : 12.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.78 % Favored : 97.22 % Rotamer: Outliers : 1.93 % Allowed : 10.69 % Favored : 87.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.20 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.46 (0.12), residues: 4854 helix: 1.46 (0.12), residues: 1793 sheet: -0.01 (0.18), residues: 741 loop : -0.45 (0.12), residues: 2320 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP B 104 HIS 0.007 0.002 HIS E 493 PHE 0.023 0.002 PHE D 369 TYR 0.027 0.002 TYR C 756 ARG 0.016 0.001 ARG C 214 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9708 Ramachandran restraints generated. 4854 Oldfield, 0 Emsley, 4854 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9708 Ramachandran restraints generated. 4854 Oldfield, 0 Emsley, 4854 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 264 residues out of total 4311 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 83 poor density : 181 time to evaluate : 4.965 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 141 LEU cc_start: 0.8037 (mm) cc_final: 0.7540 (tp) REVERT: A 391 CYS cc_start: 0.6598 (OUTLIER) cc_final: 0.6342 (t) REVERT: B 134 GLN cc_start: 0.9058 (tp40) cc_final: 0.8480 (tm-30) REVERT: B 200 TYR cc_start: 0.8858 (OUTLIER) cc_final: 0.8407 (t80) REVERT: B 517 LEU cc_start: 0.8550 (OUTLIER) cc_final: 0.8280 (mm) REVERT: B 1010 GLN cc_start: 0.7788 (OUTLIER) cc_final: 0.7371 (mp10) REVERT: C 153 MET cc_start: 0.5291 (tmt) cc_final: 0.4384 (tpp) REVERT: C 389 ASP cc_start: 0.8162 (OUTLIER) cc_final: 0.7537 (t70) REVERT: D 91 LEU cc_start: 0.3516 (OUTLIER) cc_final: 0.3246 (tm) REVERT: D 150 GLU cc_start: 0.4155 (tm-30) cc_final: 0.3549 (tt0) REVERT: D 190 MET cc_start: 0.0401 (ppp) cc_final: 0.0042 (ppp) REVERT: D 366 MET cc_start: 0.2427 (tpp) cc_final: 0.2037 (tpp) REVERT: D 479 GLU cc_start: 0.4889 (tt0) cc_final: 0.4605 (tm-30) REVERT: E 152 MET cc_start: 0.1282 (OUTLIER) cc_final: 0.0908 (tmm) REVERT: E 228 HIS cc_start: 0.5365 (OUTLIER) cc_final: 0.4990 (p90) REVERT: E 236 LEU cc_start: 0.1766 (OUTLIER) cc_final: 0.1172 (pp) REVERT: E 557 MET cc_start: 0.7980 (tpt) cc_final: 0.7720 (tpt) REVERT: E 580 ASN cc_start: 0.7511 (m-40) cc_final: 0.6770 (p0) REVERT: E 613 TYR cc_start: 0.4101 (t80) cc_final: 0.3765 (t80) REVERT: F 161 ARG cc_start: 0.1950 (mmm160) cc_final: 0.1479 (mmp80) REVERT: F 266 LEU cc_start: 0.3179 (mt) cc_final: 0.2820 (mp) REVERT: F 365 THR cc_start: 0.1172 (OUTLIER) cc_final: 0.0740 (m) REVERT: F 392 LEU cc_start: 0.5249 (mt) cc_final: 0.4503 (tp) REVERT: F 579 MET cc_start: -0.0292 (ptm) cc_final: -0.0590 (ptp) outliers start: 83 outliers final: 34 residues processed: 246 average time/residue: 1.3842 time to fit residues: 428.2667 Evaluate side-chains 210 residues out of total 4311 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 44 poor density : 166 time to evaluate : 4.663 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 240 THR Chi-restraints excluded: chain A residue 242 LEU Chi-restraints excluded: chain A residue 391 CYS Chi-restraints excluded: chain A residue 525 CYS Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 1141 LEU Chi-restraints excluded: chain B residue 157 PHE Chi-restraints excluded: chain B residue 200 TYR Chi-restraints excluded: chain B residue 212 LEU Chi-restraints excluded: chain B residue 240 THR Chi-restraints excluded: chain B residue 441 LEU Chi-restraints excluded: chain B residue 517 LEU Chi-restraints excluded: chain B residue 565 PHE Chi-restraints excluded: chain B residue 794 ILE Chi-restraints excluded: chain B residue 940 SER Chi-restraints excluded: chain B residue 983 ARG Chi-restraints excluded: chain B residue 1010 GLN Chi-restraints excluded: chain B residue 1145 LEU Chi-restraints excluded: chain C residue 47 VAL Chi-restraints excluded: chain C residue 157 PHE Chi-restraints excluded: chain C residue 259 THR Chi-restraints excluded: chain C residue 389 ASP Chi-restraints excluded: chain C residue 565 PHE Chi-restraints excluded: chain C residue 582 LEU Chi-restraints excluded: chain C residue 1141 LEU Chi-restraints excluded: chain D residue 55 THR Chi-restraints excluded: chain D residue 91 LEU Chi-restraints excluded: chain D residue 196 TYR Chi-restraints excluded: chain D residue 249 MET Chi-restraints excluded: chain D residue 318 VAL Chi-restraints excluded: chain D residue 417 HIS Chi-restraints excluded: chain D residue 437 ASN Chi-restraints excluded: chain E residue 152 MET Chi-restraints excluded: chain E residue 228 HIS Chi-restraints excluded: chain E residue 236 LEU Chi-restraints excluded: chain E residue 291 ILE Chi-restraints excluded: chain E residue 471 ASP Chi-restraints excluded: chain E residue 485 VAL Chi-restraints excluded: chain E residue 504 PHE Chi-restraints excluded: chain E residue 506 VAL Chi-restraints excluded: chain F residue 55 THR Chi-restraints excluded: chain F residue 365 THR Chi-restraints excluded: chain F residue 563 SER Chi-restraints excluded: chain F residue 570 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 489 random chunks: chunk 159 optimal weight: 0.7980 chunk 425 optimal weight: 20.0000 chunk 93 optimal weight: 0.9990 chunk 277 optimal weight: 0.6980 chunk 116 optimal weight: 5.9990 chunk 473 optimal weight: 7.9990 chunk 392 optimal weight: 20.0000 chunk 219 optimal weight: 0.9990 chunk 39 optimal weight: 10.0000 chunk 156 optimal weight: 0.9990 chunk 248 optimal weight: 30.0000 overall best weight: 0.8986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 755 GLN ** A1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 137 ASN ** B1005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 580 GLN ** E 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 250 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 388 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7683 moved from start: 0.3629 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 41064 Z= 0.175 Angle : 0.549 12.601 55860 Z= 0.278 Chirality : 0.043 0.288 6375 Planarity : 0.004 0.059 7131 Dihedral : 5.441 56.364 6906 Min Nonbonded Distance : 2.126 Molprobity Statistics. All-atom Clashscore : 9.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.67 % Favored : 98.33 % Rotamer: Outliers : 1.48 % Allowed : 11.95 % Favored : 86.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.20 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.81 (0.12), residues: 4854 helix: 1.85 (0.12), residues: 1764 sheet: 0.14 (0.18), residues: 670 loop : -0.30 (0.12), residues: 2420 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP F 566 HIS 0.006 0.001 HIS E 228 PHE 0.014 0.001 PHE C 133 TYR 0.020 0.001 TYR C1067 ARG 0.011 0.000 ARG D 482 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9708 Ramachandran restraints generated. 4854 Oldfield, 0 Emsley, 4854 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9708 Ramachandran restraints generated. 4854 Oldfield, 0 Emsley, 4854 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 240 residues out of total 4311 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 64 poor density : 176 time to evaluate : 4.093 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 141 LEU cc_start: 0.8060 (mm) cc_final: 0.7575 (tp) REVERT: B 134 GLN cc_start: 0.9001 (tp40) cc_final: 0.8356 (tm-30) REVERT: B 200 TYR cc_start: 0.8894 (OUTLIER) cc_final: 0.8468 (t80) REVERT: B 517 LEU cc_start: 0.8627 (OUTLIER) cc_final: 0.8332 (mm) REVERT: C 153 MET cc_start: 0.5216 (tmt) cc_final: 0.4230 (tpp) REVERT: C 389 ASP cc_start: 0.8159 (OUTLIER) cc_final: 0.7542 (t70) REVERT: D 82 MET cc_start: 0.6077 (mtp) cc_final: 0.4949 (tmt) REVERT: D 83 TYR cc_start: 0.3033 (m-80) cc_final: 0.1933 (m-80) REVERT: D 91 LEU cc_start: 0.3429 (OUTLIER) cc_final: 0.3169 (tm) REVERT: D 150 GLU cc_start: 0.4001 (tm-30) cc_final: 0.3495 (tt0) REVERT: D 366 MET cc_start: 0.2354 (tpp) cc_final: 0.1966 (tpp) REVERT: D 543 ASP cc_start: -0.0830 (t0) cc_final: -0.2007 (p0) REVERT: E 152 MET cc_start: 0.1218 (OUTLIER) cc_final: 0.1007 (tmm) REVERT: E 228 HIS cc_start: 0.5445 (OUTLIER) cc_final: 0.5053 (p90) REVERT: E 236 LEU cc_start: 0.1952 (OUTLIER) cc_final: 0.1387 (pt) REVERT: E 270 MET cc_start: 0.0579 (tpt) cc_final: 0.0281 (tpt) REVERT: E 534 LYS cc_start: 0.7445 (mmmt) cc_final: 0.7077 (tmtt) REVERT: E 549 GLU cc_start: 0.7362 (pm20) cc_final: 0.6469 (tm-30) REVERT: E 557 MET cc_start: 0.7941 (tpt) cc_final: 0.7673 (tpt) REVERT: E 580 ASN cc_start: 0.7454 (m-40) cc_final: 0.6435 (p0) REVERT: F 144 LEU cc_start: 0.1444 (OUTLIER) cc_final: 0.0126 (pt) REVERT: F 365 THR cc_start: 0.1156 (OUTLIER) cc_final: 0.0746 (m) REVERT: F 392 LEU cc_start: 0.5420 (mt) cc_final: 0.4678 (tp) REVERT: F 474 MET cc_start: 0.0668 (mmp) cc_final: 0.0144 (tpp) REVERT: F 579 MET cc_start: -0.0274 (ptm) cc_final: -0.0655 (ptp) outliers start: 64 outliers final: 25 residues processed: 224 average time/residue: 1.3384 time to fit residues: 377.1372 Evaluate side-chains 198 residues out of total 4311 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 34 poor density : 164 time to evaluate : 4.035 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 240 THR Chi-restraints excluded: chain A residue 242 LEU Chi-restraints excluded: chain A residue 525 CYS Chi-restraints excluded: chain A residue 1145 LEU Chi-restraints excluded: chain B residue 157 PHE Chi-restraints excluded: chain B residue 200 TYR Chi-restraints excluded: chain B residue 212 LEU Chi-restraints excluded: chain B residue 441 LEU Chi-restraints excluded: chain B residue 517 LEU Chi-restraints excluded: chain B residue 565 PHE Chi-restraints excluded: chain B residue 794 ILE Chi-restraints excluded: chain B residue 1145 LEU Chi-restraints excluded: chain C residue 157 PHE Chi-restraints excluded: chain C residue 259 THR Chi-restraints excluded: chain C residue 389 ASP Chi-restraints excluded: chain C residue 565 PHE Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 1141 LEU Chi-restraints excluded: chain D residue 91 LEU Chi-restraints excluded: chain D residue 249 MET Chi-restraints excluded: chain D residue 265 HIS Chi-restraints excluded: chain D residue 318 VAL Chi-restraints excluded: chain D residue 437 ASN Chi-restraints excluded: chain E residue 152 MET Chi-restraints excluded: chain E residue 228 HIS Chi-restraints excluded: chain E residue 236 LEU Chi-restraints excluded: chain E residue 365 THR Chi-restraints excluded: chain E residue 504 PHE Chi-restraints excluded: chain F residue 55 THR Chi-restraints excluded: chain F residue 144 LEU Chi-restraints excluded: chain F residue 339 VAL Chi-restraints excluded: chain F residue 365 THR Chi-restraints excluded: chain F residue 485 VAL Chi-restraints excluded: chain F residue 563 SER Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 489 random chunks: chunk 456 optimal weight: 20.0000 chunk 53 optimal weight: 9.9990 chunk 269 optimal weight: 3.9990 chunk 345 optimal weight: 50.0000 chunk 267 optimal weight: 2.9990 chunk 398 optimal weight: 5.9990 chunk 264 optimal weight: 5.9990 chunk 471 optimal weight: 0.4980 chunk 294 optimal weight: 6.9990 chunk 287 optimal weight: 0.8980 chunk 217 optimal weight: 0.5980 overall best weight: 1.7984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 115 GLN ** B1005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 250 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 388 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7702 moved from start: 0.3776 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.033 41064 Z= 0.243 Angle : 0.556 13.171 55860 Z= 0.280 Chirality : 0.043 0.278 6375 Planarity : 0.004 0.063 7131 Dihedral : 5.262 57.277 6906 Min Nonbonded Distance : 2.112 Molprobity Statistics. All-atom Clashscore : 9.79 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.51 % Favored : 97.49 % Rotamer: Outliers : 1.60 % Allowed : 12.29 % Favored : 86.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.20 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.86 (0.12), residues: 4854 helix: 1.90 (0.12), residues: 1779 sheet: 0.09 (0.18), residues: 695 loop : -0.25 (0.13), residues: 2380 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.054 0.001 TRP F 566 HIS 0.006 0.001 HIS E 228 PHE 0.016 0.001 PHE C 898 TYR 0.020 0.001 TYR C1067 ARG 0.003 0.000 ARG B 102 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9708 Ramachandran restraints generated. 4854 Oldfield, 0 Emsley, 4854 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9708 Ramachandran restraints generated. 4854 Oldfield, 0 Emsley, 4854 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 243 residues out of total 4311 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 69 poor density : 174 time to evaluate : 4.354 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 141 LEU cc_start: 0.8117 (mm) cc_final: 0.7627 (tp) REVERT: B 134 GLN cc_start: 0.8996 (tp40) cc_final: 0.8381 (tm-30) REVERT: B 200 TYR cc_start: 0.8935 (OUTLIER) cc_final: 0.8549 (t80) REVERT: B 517 LEU cc_start: 0.8644 (OUTLIER) cc_final: 0.8345 (mm) REVERT: C 153 MET cc_start: 0.5138 (tmt) cc_final: 0.4255 (tpp) REVERT: C 389 ASP cc_start: 0.8172 (OUTLIER) cc_final: 0.7550 (t70) REVERT: D 82 MET cc_start: 0.6040 (mtp) cc_final: 0.4973 (tmt) REVERT: D 83 TYR cc_start: 0.2961 (m-80) cc_final: 0.2009 (m-80) REVERT: D 91 LEU cc_start: 0.3599 (OUTLIER) cc_final: 0.3350 (tm) REVERT: D 150 GLU cc_start: 0.4036 (tm-30) cc_final: 0.3532 (tt0) REVERT: D 190 MET cc_start: 0.0817 (ppp) cc_final: 0.0263 (ppp) REVERT: D 231 GLU cc_start: 0.3966 (mm-30) cc_final: 0.3624 (mp0) REVERT: D 366 MET cc_start: 0.2350 (tpp) cc_final: 0.1933 (tpp) REVERT: E 152 MET cc_start: 0.1413 (OUTLIER) cc_final: 0.1166 (tmm) REVERT: E 228 HIS cc_start: 0.5344 (OUTLIER) cc_final: 0.4932 (p90) REVERT: E 236 LEU cc_start: 0.1891 (OUTLIER) cc_final: 0.1357 (pt) REVERT: E 270 MET cc_start: 0.0533 (tpt) cc_final: 0.0255 (tpt) REVERT: E 366 MET cc_start: 0.3104 (tpt) cc_final: 0.2842 (tpp) REVERT: E 534 LYS cc_start: 0.7462 (mmmt) cc_final: 0.7112 (tmtt) REVERT: E 557 MET cc_start: 0.7938 (tpt) cc_final: 0.7700 (tpt) REVERT: E 580 ASN cc_start: 0.7650 (m-40) cc_final: 0.6533 (p0) REVERT: F 106 SER cc_start: 0.3877 (p) cc_final: 0.3627 (p) REVERT: F 144 LEU cc_start: 0.1401 (OUTLIER) cc_final: 0.0147 (pt) REVERT: F 161 ARG cc_start: 0.1948 (mmm160) cc_final: 0.1341 (mmp80) REVERT: F 365 THR cc_start: 0.1167 (OUTLIER) cc_final: 0.0749 (m) REVERT: F 557 MET cc_start: 0.1603 (ttm) cc_final: 0.0645 (tmt) REVERT: F 579 MET cc_start: -0.0414 (ptm) cc_final: -0.0753 (ptp) outliers start: 69 outliers final: 32 residues processed: 231 average time/residue: 1.3974 time to fit residues: 406.2439 Evaluate side-chains 203 residues out of total 4311 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 41 poor density : 162 time to evaluate : 4.313 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 242 LEU Chi-restraints excluded: chain A residue 258 TRP Chi-restraints excluded: chain A residue 525 CYS Chi-restraints excluded: chain A residue 599 THR Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 1145 LEU Chi-restraints excluded: chain B residue 157 PHE Chi-restraints excluded: chain B residue 200 TYR Chi-restraints excluded: chain B residue 240 THR Chi-restraints excluded: chain B residue 441 LEU Chi-restraints excluded: chain B residue 517 LEU Chi-restraints excluded: chain B residue 565 PHE Chi-restraints excluded: chain B residue 571 ASP Chi-restraints excluded: chain B residue 794 ILE Chi-restraints excluded: chain B residue 983 ARG Chi-restraints excluded: chain B residue 1005 GLN Chi-restraints excluded: chain B residue 1145 LEU Chi-restraints excluded: chain C residue 157 PHE Chi-restraints excluded: chain C residue 240 THR Chi-restraints excluded: chain C residue 389 ASP Chi-restraints excluded: chain C residue 565 PHE Chi-restraints excluded: chain C residue 661 GLU Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 1141 LEU Chi-restraints excluded: chain D residue 91 LEU Chi-restraints excluded: chain D residue 249 MET Chi-restraints excluded: chain D residue 318 VAL Chi-restraints excluded: chain D residue 417 HIS Chi-restraints excluded: chain D residue 437 ASN Chi-restraints excluded: chain E residue 152 MET Chi-restraints excluded: chain E residue 228 HIS Chi-restraints excluded: chain E residue 236 LEU Chi-restraints excluded: chain E residue 365 THR Chi-restraints excluded: chain E residue 485 VAL Chi-restraints excluded: chain E residue 504 PHE Chi-restraints excluded: chain F residue 55 THR Chi-restraints excluded: chain F residue 144 LEU Chi-restraints excluded: chain F residue 283 VAL Chi-restraints excluded: chain F residue 339 VAL Chi-restraints excluded: chain F residue 365 THR Chi-restraints excluded: chain F residue 485 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 489 random chunks: chunk 291 optimal weight: 3.9990 chunk 188 optimal weight: 3.9990 chunk 281 optimal weight: 0.8980 chunk 141 optimal weight: 0.7980 chunk 92 optimal weight: 0.6980 chunk 91 optimal weight: 1.9990 chunk 299 optimal weight: 3.9990 chunk 321 optimal weight: 20.0000 chunk 233 optimal weight: 0.0770 chunk 43 optimal weight: 0.6980 chunk 370 optimal weight: 4.9990 overall best weight: 0.6338 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 137 ASN B 370 ASN ** B1005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 218 GLN ** E 250 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7665 moved from start: 0.3781 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.039 41064 Z= 0.147 Angle : 0.534 14.563 55860 Z= 0.268 Chirality : 0.042 0.281 6375 Planarity : 0.004 0.063 7131 Dihedral : 4.965 56.649 6906 Min Nonbonded Distance : 2.140 Molprobity Statistics. All-atom Clashscore : 9.04 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.83 % Favored : 98.17 % Rotamer: Outliers : 1.25 % Allowed : 12.73 % Favored : 86.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.20 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.05 (0.12), residues: 4854 helix: 2.06 (0.12), residues: 1761 sheet: 0.22 (0.19), residues: 689 loop : -0.13 (0.13), residues: 2404 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.061 0.001 TRP F 566 HIS 0.007 0.001 HIS E 228 PHE 0.014 0.001 PHE C 133 TYR 0.020 0.001 TYR A1067 ARG 0.007 0.000 ARG C 214 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9708 Ramachandran restraints generated. 4854 Oldfield, 0 Emsley, 4854 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9708 Ramachandran restraints generated. 4854 Oldfield, 0 Emsley, 4854 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 233 residues out of total 4311 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 54 poor density : 179 time to evaluate : 4.275 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 141 LEU cc_start: 0.8106 (mm) cc_final: 0.7583 (tp) REVERT: B 134 GLN cc_start: 0.8955 (tp40) cc_final: 0.8327 (tm-30) REVERT: B 200 TYR cc_start: 0.8980 (OUTLIER) cc_final: 0.8626 (t80) REVERT: C 153 MET cc_start: 0.5182 (tmt) cc_final: 0.4289 (tpp) REVERT: C 389 ASP cc_start: 0.8212 (OUTLIER) cc_final: 0.7565 (t70) REVERT: D 23 GLU cc_start: 0.5647 (tp30) cc_final: 0.5039 (pp20) REVERT: D 82 MET cc_start: 0.6063 (mtp) cc_final: 0.5038 (tmt) REVERT: D 83 TYR cc_start: 0.2897 (m-80) cc_final: 0.2057 (m-80) REVERT: D 91 LEU cc_start: 0.3594 (OUTLIER) cc_final: 0.3354 (tm) REVERT: D 150 GLU cc_start: 0.3865 (tm-30) cc_final: 0.3413 (tt0) REVERT: D 190 MET cc_start: 0.0965 (ppp) cc_final: 0.0638 (ppp) REVERT: D 231 GLU cc_start: 0.3878 (mm-30) cc_final: 0.3623 (mp0) REVERT: D 366 MET cc_start: 0.2337 (tpp) cc_final: 0.1927 (tpp) REVERT: E 152 MET cc_start: 0.1398 (OUTLIER) cc_final: 0.1166 (tmm) REVERT: E 228 HIS cc_start: 0.5420 (OUTLIER) cc_final: 0.5023 (p90) REVERT: E 236 LEU cc_start: 0.2046 (OUTLIER) cc_final: 0.1465 (pt) REVERT: E 534 LYS cc_start: 0.7445 (mmmt) cc_final: 0.7101 (tmtt) REVERT: E 549 GLU cc_start: 0.7370 (pm20) cc_final: 0.6678 (pm20) REVERT: E 557 MET cc_start: 0.7902 (tpt) cc_final: 0.7552 (tpt) REVERT: E 572 ASN cc_start: 0.7309 (m-40) cc_final: 0.6871 (t0) REVERT: E 579 MET cc_start: 0.0580 (ttt) cc_final: 0.0307 (tpp) REVERT: E 580 ASN cc_start: 0.7539 (m-40) cc_final: 0.6483 (p0) REVERT: F 95 LEU cc_start: 0.4907 (OUTLIER) cc_final: 0.4501 (pp) REVERT: F 106 SER cc_start: 0.3825 (p) cc_final: 0.3582 (p) REVERT: F 144 LEU cc_start: 0.1671 (OUTLIER) cc_final: 0.0593 (pt) REVERT: F 365 THR cc_start: 0.1160 (OUTLIER) cc_final: 0.0762 (m) REVERT: F 392 LEU cc_start: 0.5353 (mt) cc_final: 0.4667 (tp) REVERT: F 474 MET cc_start: 0.0981 (mmp) cc_final: 0.0443 (tpp) outliers start: 54 outliers final: 24 residues processed: 217 average time/residue: 1.4578 time to fit residues: 402.4414 Evaluate side-chains 201 residues out of total 4311 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 33 poor density : 168 time to evaluate : 4.351 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 599 THR Chi-restraints excluded: chain A residue 1145 LEU Chi-restraints excluded: chain B residue 157 PHE Chi-restraints excluded: chain B residue 200 TYR Chi-restraints excluded: chain B residue 240 THR Chi-restraints excluded: chain B residue 441 LEU Chi-restraints excluded: chain B residue 794 ILE Chi-restraints excluded: chain B residue 983 ARG Chi-restraints excluded: chain B residue 1005 GLN Chi-restraints excluded: chain B residue 1145 LEU Chi-restraints excluded: chain C residue 157 PHE Chi-restraints excluded: chain C residue 240 THR Chi-restraints excluded: chain C residue 389 ASP Chi-restraints excluded: chain C residue 565 PHE Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 1010 GLN Chi-restraints excluded: chain C residue 1141 LEU Chi-restraints excluded: chain D residue 91 LEU Chi-restraints excluded: chain D residue 249 MET Chi-restraints excluded: chain D residue 437 ASN Chi-restraints excluded: chain E residue 152 MET Chi-restraints excluded: chain E residue 228 HIS Chi-restraints excluded: chain E residue 236 LEU Chi-restraints excluded: chain E residue 365 THR Chi-restraints excluded: chain E residue 462 MET Chi-restraints excluded: chain E residue 485 VAL Chi-restraints excluded: chain F residue 55 THR Chi-restraints excluded: chain F residue 95 LEU Chi-restraints excluded: chain F residue 144 LEU Chi-restraints excluded: chain F residue 283 VAL Chi-restraints excluded: chain F residue 339 VAL Chi-restraints excluded: chain F residue 365 THR Chi-restraints excluded: chain F residue 485 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 489 random chunks: chunk 428 optimal weight: 8.9990 chunk 451 optimal weight: 40.0000 chunk 411 optimal weight: 7.9990 chunk 439 optimal weight: 40.0000 chunk 264 optimal weight: 5.9990 chunk 191 optimal weight: 0.7980 chunk 344 optimal weight: 1.9990 chunk 134 optimal weight: 20.0000 chunk 396 optimal weight: 7.9990 chunk 415 optimal weight: 20.0000 chunk 437 optimal weight: 8.9990 overall best weight: 4.9588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 755 GLN ** A1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 370 ASN ** B1005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 115 GLN ** C 804 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 935 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 969 ASN D 373 HIS ** E 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 98 GLN ** E 250 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 277 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 442 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 388 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7768 moved from start: 0.4405 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.009 0.070 41064 Z= 0.556 Angle : 0.718 15.843 55860 Z= 0.359 Chirality : 0.048 0.301 6375 Planarity : 0.005 0.066 7131 Dihedral : 5.800 59.432 6906 Min Nonbonded Distance : 2.068 Molprobity Statistics. All-atom Clashscore : 13.04 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.11 % Favored : 96.89 % Rotamer: Outliers : 1.39 % Allowed : 12.99 % Favored : 85.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.20 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.58 (0.12), residues: 4854 helix: 1.61 (0.12), residues: 1785 sheet: -0.15 (0.18), residues: 730 loop : -0.33 (0.13), residues: 2339 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.039 0.002 TRP F 566 HIS 0.008 0.001 HIS E 493 PHE 0.033 0.002 PHE B 543 TYR 0.022 0.002 TYR C1067 ARG 0.005 0.001 ARG F 393 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9708 Ramachandran restraints generated. 4854 Oldfield, 0 Emsley, 4854 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9708 Ramachandran restraints generated. 4854 Oldfield, 0 Emsley, 4854 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 232 residues out of total 4311 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 60 poor density : 172 time to evaluate : 4.508 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 141 LEU cc_start: 0.7987 (mm) cc_final: 0.7421 (tp) REVERT: A 776 LYS cc_start: 0.8706 (OUTLIER) cc_final: 0.8382 (tptp) REVERT: B 134 GLN cc_start: 0.9009 (tp40) cc_final: 0.8471 (tm-30) REVERT: B 168 PHE cc_start: 0.8846 (t80) cc_final: 0.8551 (t80) REVERT: B 200 TYR cc_start: 0.8916 (OUTLIER) cc_final: 0.8566 (t80) REVERT: D 91 LEU cc_start: 0.3503 (OUTLIER) cc_final: 0.3265 (tm) REVERT: D 150 GLU cc_start: 0.4164 (tm-30) cc_final: 0.3563 (tt0) REVERT: D 231 GLU cc_start: 0.3961 (mm-30) cc_final: 0.3584 (mp0) REVERT: D 366 MET cc_start: 0.2579 (tpp) cc_final: 0.2209 (tpp) REVERT: D 479 GLU cc_start: 0.4734 (tt0) cc_final: 0.4402 (tm-30) REVERT: E 236 LEU cc_start: 0.1960 (OUTLIER) cc_final: 0.1389 (pt) REVERT: E 462 MET cc_start: 0.5331 (pmm) cc_final: 0.4855 (pp-130) REVERT: E 534 LYS cc_start: 0.7528 (mmmt) cc_final: 0.7177 (tmtt) REVERT: E 580 ASN cc_start: 0.7617 (m-40) cc_final: 0.6818 (p0) REVERT: F 144 LEU cc_start: 0.2104 (OUTLIER) cc_final: 0.0940 (pt) REVERT: F 249 MET cc_start: 0.0157 (pmm) cc_final: -0.0246 (pp-130) REVERT: F 290 ASN cc_start: 0.3211 (t0) cc_final: 0.2212 (m110) REVERT: F 474 MET cc_start: 0.0885 (mmp) cc_final: 0.0311 (tpp) REVERT: F 480 MET cc_start: 0.1286 (mtp) cc_final: 0.0557 (tpt) REVERT: F 557 MET cc_start: 0.1696 (OUTLIER) cc_final: 0.0668 (tmt) REVERT: F 579 MET cc_start: 0.0292 (ptp) cc_final: -0.0589 (ptp) outliers start: 60 outliers final: 30 residues processed: 216 average time/residue: 1.4482 time to fit residues: 389.6965 Evaluate side-chains 201 residues out of total 4311 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 165 time to evaluate : 4.314 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 240 THR Chi-restraints excluded: chain A residue 599 THR Chi-restraints excluded: chain A residue 776 LYS Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 1141 LEU Chi-restraints excluded: chain B residue 157 PHE Chi-restraints excluded: chain B residue 200 TYR Chi-restraints excluded: chain B residue 240 THR Chi-restraints excluded: chain B residue 427 ASP Chi-restraints excluded: chain B residue 441 LEU Chi-restraints excluded: chain B residue 571 ASP Chi-restraints excluded: chain B residue 794 ILE Chi-restraints excluded: chain B residue 983 ARG Chi-restraints excluded: chain B residue 1145 LEU Chi-restraints excluded: chain C residue 47 VAL Chi-restraints excluded: chain C residue 157 PHE Chi-restraints excluded: chain C residue 240 THR Chi-restraints excluded: chain C residue 565 PHE Chi-restraints excluded: chain C residue 1141 LEU Chi-restraints excluded: chain D residue 55 THR Chi-restraints excluded: chain D residue 91 LEU Chi-restraints excluded: chain D residue 249 MET Chi-restraints excluded: chain D residue 265 HIS Chi-restraints excluded: chain D residue 318 VAL Chi-restraints excluded: chain D residue 437 ASN Chi-restraints excluded: chain E residue 236 LEU Chi-restraints excluded: chain E residue 365 THR Chi-restraints excluded: chain E residue 485 VAL Chi-restraints excluded: chain E residue 506 VAL Chi-restraints excluded: chain F residue 55 THR Chi-restraints excluded: chain F residue 144 LEU Chi-restraints excluded: chain F residue 283 VAL Chi-restraints excluded: chain F residue 339 VAL Chi-restraints excluded: chain F residue 365 THR Chi-restraints excluded: chain F residue 485 VAL Chi-restraints excluded: chain F residue 557 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 489 random chunks: chunk 288 optimal weight: 0.5980 chunk 464 optimal weight: 3.9990 chunk 283 optimal weight: 0.9990 chunk 220 optimal weight: 9.9990 chunk 322 optimal weight: 20.0000 chunk 487 optimal weight: 7.9990 chunk 448 optimal weight: 20.0000 chunk 387 optimal weight: 9.9990 chunk 40 optimal weight: 3.9990 chunk 299 optimal weight: 0.8980 chunk 237 optimal weight: 5.9990 overall best weight: 2.0986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 755 GLN ** A1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 354 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 804 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 935 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 98 GLN ** E 250 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 277 ASN E 397 ASN E 508 ASN E 524 GLN F 33 ASN F 96 GLN ** F 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7716 moved from start: 0.4368 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.035 41064 Z= 0.266 Angle : 0.592 14.472 55860 Z= 0.296 Chirality : 0.044 0.311 6375 Planarity : 0.004 0.063 7131 Dihedral : 5.470 57.447 6906 Min Nonbonded Distance : 2.111 Molprobity Statistics. All-atom Clashscore : 10.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.43 % Favored : 97.57 % Rotamer: Outliers : 1.00 % Allowed : 13.50 % Favored : 85.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.20 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.77 (0.12), residues: 4854 helix: 1.79 (0.12), residues: 1774 sheet: -0.07 (0.18), residues: 699 loop : -0.23 (0.13), residues: 2381 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.039 0.002 TRP F 163 HIS 0.007 0.001 HIS E 228 PHE 0.016 0.001 PHE D 555 TYR 0.021 0.001 TYR C1067 ARG 0.009 0.000 ARG A 214 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9708 Ramachandran restraints generated. 4854 Oldfield, 0 Emsley, 4854 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9708 Ramachandran restraints generated. 4854 Oldfield, 0 Emsley, 4854 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 211 residues out of total 4311 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 43 poor density : 168 time to evaluate : 4.289 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 141 LEU cc_start: 0.8066 (mm) cc_final: 0.7538 (tp) REVERT: B 134 GLN cc_start: 0.8962 (tp40) cc_final: 0.8434 (tm-30) REVERT: B 168 PHE cc_start: 0.8786 (t80) cc_final: 0.8498 (t80) REVERT: B 200 TYR cc_start: 0.8968 (OUTLIER) cc_final: 0.8591 (t80) REVERT: C 389 ASP cc_start: 0.8114 (OUTLIER) cc_final: 0.7518 (t70) REVERT: D 91 LEU cc_start: 0.3568 (OUTLIER) cc_final: 0.3332 (tm) REVERT: D 150 GLU cc_start: 0.4119 (tm-30) cc_final: 0.3568 (tt0) REVERT: D 190 MET cc_start: 0.0208 (ppp) cc_final: -0.0401 (ppp) REVERT: D 231 GLU cc_start: 0.4060 (mm-30) cc_final: 0.3660 (mp0) REVERT: D 366 MET cc_start: 0.2559 (tpp) cc_final: 0.2179 (tpp) REVERT: E 236 LEU cc_start: 0.2452 (OUTLIER) cc_final: 0.1875 (pt) REVERT: E 534 LYS cc_start: 0.7542 (mmmt) cc_final: 0.7268 (tmtt) REVERT: E 580 ASN cc_start: 0.7557 (m-40) cc_final: 0.7021 (p0) REVERT: F 144 LEU cc_start: 0.2112 (OUTLIER) cc_final: 0.0995 (pt) REVERT: F 249 MET cc_start: 0.0257 (pmm) cc_final: -0.0144 (pp-130) REVERT: F 360 MET cc_start: 0.1404 (OUTLIER) cc_final: 0.1077 (ptp) REVERT: F 365 THR cc_start: 0.1220 (OUTLIER) cc_final: 0.0841 (m) REVERT: F 474 MET cc_start: 0.1018 (mmp) cc_final: 0.0507 (tpp) REVERT: F 480 MET cc_start: 0.1139 (mtp) cc_final: 0.0504 (tpt) REVERT: F 579 MET cc_start: 0.0448 (ptp) cc_final: -0.0401 (ptp) outliers start: 43 outliers final: 24 residues processed: 199 average time/residue: 1.4316 time to fit residues: 356.1340 Evaluate side-chains 196 residues out of total 4311 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 31 poor density : 165 time to evaluate : 4.309 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 240 THR Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain B residue 157 PHE Chi-restraints excluded: chain B residue 200 TYR Chi-restraints excluded: chain B residue 240 THR Chi-restraints excluded: chain B residue 441 LEU Chi-restraints excluded: chain B residue 565 PHE Chi-restraints excluded: chain B residue 571 ASP Chi-restraints excluded: chain B residue 794 ILE Chi-restraints excluded: chain B residue 1145 LEU Chi-restraints excluded: chain C residue 157 PHE Chi-restraints excluded: chain C residue 240 THR Chi-restraints excluded: chain C residue 389 ASP Chi-restraints excluded: chain C residue 565 PHE Chi-restraints excluded: chain C residue 1141 LEU Chi-restraints excluded: chain D residue 91 LEU Chi-restraints excluded: chain D residue 249 MET Chi-restraints excluded: chain D residue 265 HIS Chi-restraints excluded: chain D residue 318 VAL Chi-restraints excluded: chain D residue 437 ASN Chi-restraints excluded: chain E residue 148 LEU Chi-restraints excluded: chain E residue 236 LEU Chi-restraints excluded: chain E residue 365 THR Chi-restraints excluded: chain E residue 485 VAL Chi-restraints excluded: chain F residue 55 THR Chi-restraints excluded: chain F residue 144 LEU Chi-restraints excluded: chain F residue 283 VAL Chi-restraints excluded: chain F residue 339 VAL Chi-restraints excluded: chain F residue 360 MET Chi-restraints excluded: chain F residue 365 THR Chi-restraints excluded: chain F residue 485 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 489 random chunks: chunk 308 optimal weight: 0.8980 chunk 413 optimal weight: 0.9980 chunk 118 optimal weight: 4.9990 chunk 357 optimal weight: 20.0000 chunk 57 optimal weight: 6.9990 chunk 107 optimal weight: 3.9990 chunk 388 optimal weight: 30.0000 chunk 162 optimal weight: 3.9990 chunk 398 optimal weight: 5.9990 chunk 49 optimal weight: 10.0000 chunk 71 optimal weight: 3.9990 overall best weight: 2.7786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 218 GLN ** A1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 354 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 250 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4611 r_free = 0.4611 target = 0.160718 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3813 r_free = 0.3813 target = 0.099665 restraints weight = 117620.802| |-----------------------------------------------------------------------------| r_work (start): 0.3353 rms_B_bonded: 10.39 r_work: 0.3035 rms_B_bonded: 4.34 restraints_weight: 0.5000 r_work (final): 0.3035 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8039 moved from start: 0.4548 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.042 41064 Z= 0.341 Angle : 0.616 13.756 55860 Z= 0.308 Chirality : 0.044 0.304 6375 Planarity : 0.004 0.062 7131 Dihedral : 5.467 58.186 6906 Min Nonbonded Distance : 2.104 Molprobity Statistics. All-atom Clashscore : 11.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.03 % Favored : 96.97 % Rotamer: Outliers : 1.00 % Allowed : 13.64 % Favored : 85.36 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.20 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.69 (0.12), residues: 4854 helix: 1.73 (0.12), residues: 1790 sheet: -0.14 (0.18), residues: 693 loop : -0.30 (0.13), residues: 2371 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.040 0.002 TRP F 163 HIS 0.007 0.001 HIS E 228 PHE 0.019 0.001 PHE B 347 TYR 0.021 0.001 TYR C1067 ARG 0.007 0.000 ARG C 214 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 13602.66 seconds wall clock time: 244 minutes 35.22 seconds (14675.22 seconds total)