Starting phenix.real_space_refine on Tue Feb 20 14:24:54 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7mjh_23873/02_2024/7mjh_23873.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7mjh_23873/02_2024/7mjh_23873.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.66 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7mjh_23873/02_2024/7mjh_23873.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7mjh_23873/02_2024/7mjh_23873.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7mjh_23873/02_2024/7mjh_23873.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7mjh_23873/02_2024/7mjh_23873.pdb" } resolution = 2.66 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= 0.030 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 129 5.16 5 C 17865 2.51 5 N 4629 2.21 5 O 5520 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 PHE 562": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 562": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 695": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 1121": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.11s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 28143 Number of models: 1 Model: "" Number of chains: 27 Chain: "A" Number of atoms: 8140 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1040, 8140 Classifications: {'peptide': 1040} Link IDs: {'PTRANS': 56, 'TRANS': 983} Chain breaks: 7 Chain: "B" Number of atoms: 8140 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1040, 8140 Classifications: {'peptide': 1040} Link IDs: {'PTRANS': 56, 'TRANS': 983} Chain breaks: 7 Chain: "C" Number of atoms: 8140 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1040, 8140 Classifications: {'peptide': 1040} Link IDs: {'PTRANS': 56, 'TRANS': 983} Chain breaks: 7 Chain: "D" Number of atoms: 961 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 961 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 4, 'TRANS': 120} Chain: "E" Number of atoms: 961 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 961 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 4, 'TRANS': 120} Chain: "F" Number of atoms: 961 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 961 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 4, 'TRANS': 120} 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 Time building chain proxies: 14.50, per 1000 atoms: 0.52 Number of scatterers: 28143 At special positions: 0 Unit cell: (143, 143, 215, 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 129 16.00 O 5520 8.00 N 4629 7.00 C 17865 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=45, symmetry=0 Simple disulfide: pdb=" SG CYS A 15 " - pdb=" SG CYS A 136 " distance=2.03 Simple disulfide: pdb=" SG CYS A 131 " - pdb=" SG CYS A 166 " distance=2.03 Simple disulfide: pdb=" SG CYS A 291 " - pdb=" SG CYS A 301 " distance=2.03 Simple disulfide: pdb=" SG CYS A 336 " - pdb=" SG CYS A 361 " distance=2.03 Simple disulfide: pdb=" SG CYS A 379 " - pdb=" SG CYS A 432 " distance=2.03 Simple disulfide: pdb=" SG CYS A 391 " - pdb=" SG CYS A 525 " distance=2.03 Simple disulfide: pdb=" SG CYS A 480 " - pdb=" SG CYS A 488 " distance=2.03 Simple disulfide: pdb=" SG CYS A 538 " - pdb=" SG CYS A 590 " distance=2.03 Simple disulfide: pdb=" SG CYS A 617 " - pdb=" SG CYS A 649 " distance=2.03 Simple disulfide: pdb=" SG CYS A 662 " - pdb=" SG CYS A 671 " distance=2.03 Simple disulfide: pdb=" SG CYS A 738 " - pdb=" SG CYS A 760 " distance=2.03 Simple disulfide: pdb=" SG CYS A 743 " - pdb=" SG CYS A 749 " distance=2.03 Simple disulfide: pdb=" SG CYS A1032 " - pdb=" SG CYS A1043 " distance=2.03 Simple disulfide: pdb=" SG CYS A1082 " - pdb=" SG CYS A1126 " distance=2.03 Simple disulfide: pdb=" SG CYS B 15 " - pdb=" SG CYS B 136 " distance=2.03 Simple disulfide: pdb=" SG CYS B 131 " - pdb=" SG CYS B 166 " distance=2.03 Simple disulfide: pdb=" SG CYS B 291 " - pdb=" SG CYS B 301 " distance=2.03 Simple disulfide: pdb=" SG CYS B 336 " - pdb=" SG CYS B 361 " distance=2.03 Simple disulfide: pdb=" SG CYS B 379 " - pdb=" SG CYS B 432 " distance=2.03 Simple disulfide: pdb=" SG CYS B 391 " - pdb=" SG CYS B 525 " distance=2.03 Simple disulfide: pdb=" SG CYS B 480 " - pdb=" SG CYS B 488 " distance=2.03 Simple disulfide: pdb=" SG CYS B 538 " - pdb=" SG CYS B 590 " distance=2.03 Simple disulfide: pdb=" SG CYS B 617 " - pdb=" SG CYS B 649 " distance=2.03 Simple disulfide: pdb=" SG CYS B 662 " - pdb=" SG CYS B 671 " distance=2.03 Simple disulfide: pdb=" SG CYS B 738 " - pdb=" SG CYS B 760 " distance=2.03 Simple disulfide: pdb=" SG CYS B 743 " - pdb=" SG CYS B 749 " distance=2.03 Simple disulfide: pdb=" SG CYS B1032 " - pdb=" SG CYS B1043 " distance=2.03 Simple disulfide: pdb=" SG CYS B1082 " - pdb=" SG CYS B1126 " distance=2.03 Simple disulfide: pdb=" SG CYS C 15 " - pdb=" SG CYS C 136 " distance=2.03 Simple disulfide: pdb=" SG CYS C 131 " - pdb=" SG CYS C 166 " distance=2.03 Simple disulfide: pdb=" SG CYS C 291 " - pdb=" SG CYS C 301 " distance=2.03 Simple disulfide: pdb=" SG CYS C 336 " - pdb=" SG CYS C 361 " distance=2.03 Simple disulfide: pdb=" SG CYS C 379 " - pdb=" SG CYS C 432 " distance=2.03 Simple disulfide: pdb=" SG CYS C 391 " - pdb=" SG CYS C 525 " distance=2.03 Simple disulfide: pdb=" SG CYS C 480 " - pdb=" SG CYS C 488 " distance=2.03 Simple disulfide: pdb=" SG CYS C 538 " - pdb=" SG CYS C 590 " distance=2.03 Simple disulfide: pdb=" SG CYS C 617 " - pdb=" SG CYS C 649 " distance=2.03 Simple disulfide: pdb=" SG CYS C 662 " - pdb=" SG CYS C 671 " distance=2.03 Simple disulfide: pdb=" SG CYS C 738 " - pdb=" SG CYS C 760 " distance=2.03 Simple disulfide: pdb=" SG CYS C 743 " - pdb=" SG CYS C 749 " distance=2.03 Simple disulfide: pdb=" SG CYS C1032 " - pdb=" SG CYS C1043 " distance=2.03 Simple disulfide: pdb=" SG CYS C1082 " - pdb=" SG CYS C1126 " distance=2.03 Simple disulfide: pdb=" SG CYS D 43 " - pdb=" SG CYS D 116 " distance=2.03 Simple disulfide: pdb=" SG CYS E 43 " - pdb=" SG CYS E 116 " distance=2.03 Simple disulfide: pdb=" SG CYS F 43 " - pdb=" SG CYS F 116 " 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 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: 11.90 Conformation dependent library (CDL) restraints added in 5.3 seconds 6882 Ramachandran restraints generated. 3441 Oldfield, 0 Emsley, 3441 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 6516 Finding SS restraints... Secondary structure from input PDB file: 73 helices and 60 sheets defined 23.5% alpha, 35.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 4.19 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 removed outlier: 3.658A pdb=" N LEU A 387 " --> pdb=" O PRO A 384 " (cutoff:3.500A) Processing helix chain 'A' and resid 403 through 410 removed outlier: 3.834A pdb=" N VAL A 407 " --> pdb=" O GLY A 404 " (cutoff:3.500A) removed outlier: 4.182A pdb=" N ARG A 408 " --> pdb=" O ASP A 405 " (cutoff:3.500A) Processing helix chain 'A' and resid 416 through 422 Processing helix chain 'A' and resid 438 through 443 removed outlier: 3.636A pdb=" N SER A 443 " --> pdb=" O ASN A 439 " (cutoff:3.500A) Processing helix chain 'A' and resid 616 through 620 removed outlier: 4.117A 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: 3.647A 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: 3.925A 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 1032 removed outlier: 4.009A 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: 3.762A pdb=" N LEU B 387 " --> pdb=" O PRO B 384 " (cutoff:3.500A) Processing helix chain 'B' and resid 403 through 410 removed outlier: 3.822A pdb=" N VAL B 407 " --> pdb=" O GLY B 404 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N ARG B 408 " --> pdb=" O ASP B 405 " (cutoff:3.500A) Processing helix chain 'B' and resid 416 through 422 Processing helix chain 'B' and resid 438 through 443 removed outlier: 3.551A pdb=" N SER B 443 " --> pdb=" O ASN B 439 " (cutoff:3.500A) Processing helix chain 'B' and resid 616 through 620 removed outlier: 4.048A 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: 3.631A 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 removed outlier: 3.545A pdb=" N ALA B 903 " --> pdb=" O PRO B 899 " (cutoff:3.500A) Processing helix chain 'B' and resid 912 through 919 removed outlier: 3.883A 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 removed outlier: 3.571A pdb=" N VAL B 951 " --> pdb=" O LYS B 947 " (cutoff:3.500A) Processing helix chain 'B' and resid 966 through 968 No H-bonds generated for 'chain 'B' and resid 966 through 968' Processing helix chain 'B' and resid 976 through 984 Processing helix chain 'B' and resid 985 through 1032 removed outlier: 4.120A 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 337 through 343 removed outlier: 4.000A pdb=" N VAL C 341 " --> pdb=" O PRO C 337 " (cutoff:3.500A) Processing helix chain 'C' and resid 365 through 370 Processing helix chain 'C' and resid 383 through 387 removed outlier: 3.731A pdb=" N LEU C 387 " --> pdb=" O PRO C 384 " (cutoff:3.500A) Processing helix chain 'C' and resid 403 through 410 removed outlier: 3.819A pdb=" N VAL C 407 " --> pdb=" O GLY C 404 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ARG C 408 " --> pdb=" O ASP C 405 " (cutoff:3.500A) Processing helix chain 'C' and resid 416 through 422 Processing helix chain 'C' and resid 438 through 443 removed outlier: 3.571A pdb=" N SER C 443 " --> pdb=" O ASN C 439 " (cutoff:3.500A) Processing helix chain 'C' and resid 616 through 620 removed outlier: 3.945A 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: 3.662A pdb=" N ASP C 775 " --> pdb=" O ALA C 771 " (cutoff:3.500A) Processing helix chain 'C' and resid 816 through 826 removed outlier: 3.549A pdb=" N VAL C 826 " --> pdb=" O LEU C 822 " (cutoff:3.500A) Processing helix chain 'C' and resid 866 through 884 Processing helix chain 'C' and resid 897 through 909 Processing helix chain 'C' and resid 912 through 919 removed outlier: 3.992A 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 removed outlier: 3.587A pdb=" N VAL C 951 " --> pdb=" O LYS C 947 " (cutoff:3.500A) Processing helix chain 'C' and resid 966 through 968 No H-bonds generated for 'chain 'C' and resid 966 through 968' Processing helix chain 'C' and resid 976 through 984 removed outlier: 3.542A pdb=" N ILE C 980 " --> pdb=" O VAL C 976 " (cutoff:3.500A) Processing helix chain 'C' and resid 985 through 1032 removed outlier: 4.252A 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 84 through 88 removed outlier: 3.661A pdb=" N LEU D 87 " --> pdb=" O LEU D 84 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N VAL D 88 " --> pdb=" O LYS D 85 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 84 through 88' Processing helix chain 'D' and resid 107 through 111 Processing helix chain 'E' and resid 84 through 88 removed outlier: 3.650A pdb=" N LEU E 87 " --> pdb=" O LEU E 84 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N VAL E 88 " --> pdb=" O LYS E 85 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 84 through 88' Processing helix chain 'E' and resid 94 through 96 No H-bonds generated for 'chain 'E' and resid 94 through 96' Processing helix chain 'E' and resid 107 through 111 Processing helix chain 'F' and resid 84 through 88 removed outlier: 3.649A pdb=" N LEU F 87 " --> pdb=" O LEU F 84 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N VAL F 88 " --> pdb=" O LYS F 85 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 84 through 88' Processing helix chain 'F' and resid 107 through 111 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: 8.060A pdb=" N ASN A 61 " --> pdb=" O TYR A 269 " (cutoff:3.500A) removed outlier: 6.076A pdb=" N TYR A 269 " --> pdb=" O ASN A 61 " (cutoff:3.500A) removed outlier: 5.511A pdb=" N SER A 205 " --> pdb=" O PRO A 225 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 47 through 55 removed outlier: 4.019A pdb=" N ASP A 287 " --> pdb=" O LYS A 278 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 84 through 85 removed outlier: 3.514A pdb=" N LEU A 84 " --> pdb=" O PHE A 238 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N GLY A 103 " --> pdb=" O LEU A 241 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N PHE A 168 " --> pdb=" O VAL A 130 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 154 through 163 removed outlier: 9.440A pdb=" N SER A 155 " --> pdb=" O PHE A 140 " (cutoff:3.500A) removed outlier: 11.521A pdb=" N PHE A 140 " --> pdb=" O SER A 155 " (cutoff:3.500A) removed outlier: 9.344A pdb=" N PHE A 157 " --> pdb=" O ASP A 138 " (cutoff:3.500A) removed outlier: 11.078A pdb=" N ASP A 138 " --> pdb=" O PHE A 157 " (cutoff:3.500A) removed outlier: 7.349A pdb=" N VAL A 159 " --> pdb=" O CYS A 136 " (cutoff:3.500A) removed outlier: 6.447A pdb=" N GLN A 134 " --> pdb=" O SER A 161 " (cutoff:3.500A) removed outlier: 8.067A pdb=" N LEU A 244 " --> pdb=" O PRO A 139 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N LEU A 141 " --> pdb=" O LEU A 244 " (cutoff:3.500A) removed outlier: 7.958A pdb=" N ARG A 246 " --> pdb=" O LEU A 141 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N VAL A 143 " --> pdb=" O ARG A 246 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 311 through 319 removed outlier: 6.661A pdb=" N VAL A 595 " --> pdb=" O THR A 315 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N ASN A 317 " --> pdb=" O GLY A 593 " (cutoff:3.500A) removed outlier: 6.236A pdb=" N GLY A 593 " --> pdb=" O ASN A 317 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N GLY A 594 " --> pdb=" O GLN A 613 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 325 through 328 removed outlier: 5.079A pdb=" N ASP A 574 " --> pdb=" O ILE A 587 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N PHE A 565 " --> pdb=" O PHE B 43 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 354 through 358 removed outlier: 3.964A pdb=" N VAL A 395 " --> pdb=" O ILE A 358 " (cutoff:3.500A) removed outlier: 6.777A pdb=" N CYS A 361 " --> pdb=" O CYS A 525 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 354 through 358 removed outlier: 3.964A pdb=" N VAL A 395 " --> pdb=" O ILE A 358 " (cutoff:3.500A) removed outlier: 5.647A pdb=" N ASN A 394 " --> pdb=" O GLU A 516 " (cutoff:3.500A) removed outlier: 4.271A pdb=" N GLU A 516 " --> pdb=" O ASN A 394 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 452 through 454 Processing sheet with id=AB2, first strand: chain 'A' and resid 473 through 474 Processing sheet with id=AB3, first strand: chain 'A' and resid 654 through 655 removed outlier: 6.048A pdb=" N GLU A 654 " --> pdb=" O ALA A 694 " (cutoff:3.500A) removed outlier: 8.600A pdb=" N THR A 696 " --> pdb=" O GLU A 654 " (cutoff:3.500A) removed outlier: 6.311A pdb=" N ILE A 670 " --> pdb=" O ILE A 666 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'A' and resid 701 through 704 removed outlier: 6.745A pdb=" N ALA A 701 " --> pdb=" O ILE B 788 " (cutoff:3.500A) removed outlier: 8.173A pdb=" N LYS B 790 " --> pdb=" O ALA A 701 " (cutoff:3.500A) removed outlier: 7.782A pdb=" N ASN A 703 " --> pdb=" O LYS B 790 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB4 Processing sheet with id=AB5, first strand: chain 'A' and resid 711 through 728 removed outlier: 6.583A pdb=" N SER A 711 " --> pdb=" O THR A1076 " (cutoff:3.500A) removed outlier: 6.885A pdb=" N THR A1076 " --> pdb=" O SER A 711 " (cutoff:3.500A) removed outlier: 6.644A pdb=" N ALA A 713 " --> pdb=" O ASN A1074 " (cutoff:3.500A) removed outlier: 6.781A 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: 6.945A pdb=" N GLY A1059 " --> pdb=" O SER A1055 " (cutoff:3.500A) removed outlier: 5.208A pdb=" N SER A1055 " --> pdb=" O GLY A1059 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N VAL A1061 " --> pdb=" O PRO A1053 " (cutoff:3.500A) removed outlier: 6.453A 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: 6.959A pdb=" N VAL A1065 " --> pdb=" O LEU A1049 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'A' and resid 711 through 728 removed outlier: 6.583A pdb=" N SER A 711 " --> pdb=" O THR A1076 " (cutoff:3.500A) removed outlier: 6.885A pdb=" N THR A1076 " --> pdb=" O SER A 711 " (cutoff:3.500A) removed outlier: 6.644A pdb=" N ALA A 713 " --> pdb=" O ASN A1074 " (cutoff:3.500A) removed outlier: 6.781A 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: 3.787A pdb=" N ALA A1078 " --> pdb=" O PHE A1095 " (cutoff:3.500A) removed outlier: 4.549A pdb=" N PHE A1095 " --> pdb=" O ALA A1078 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'A' and resid 733 through 736 removed outlier: 4.389A pdb=" N LYS A 733 " --> pdb=" O LEU A 861 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'A' and resid 787 through 790 removed outlier: 3.686A pdb=" N LYS A 790 " --> pdb=" O ASN C 703 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'A' and resid 1120 through 1122 Processing sheet with id=AC1, first strand: chain 'B' and resid 27 through 30 Processing sheet with id=AC2, first strand: chain 'B' and resid 27 through 30 removed outlier: 8.326A pdb=" N ASN B 61 " --> pdb=" O TYR B 269 " (cutoff:3.500A) removed outlier: 6.310A pdb=" N TYR B 269 " --> pdb=" O ASN B 61 " (cutoff:3.500A) removed outlier: 6.110A pdb=" N SER B 205 " --> pdb=" O PRO B 225 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'B' and resid 48 through 55 removed outlier: 4.164A pdb=" N ASP B 287 " --> pdb=" O LYS B 278 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'B' and resid 84 through 85 removed outlier: 3.738A pdb=" N GLY B 103 " --> pdb=" O LEU B 241 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N VAL B 126 " --> pdb=" O SER B 172 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N PHE B 168 " --> pdb=" O VAL B 130 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'B' and resid 154 through 163 removed outlier: 5.396A pdb=" N GLU B 154 " --> pdb=" O TYR B 144 " (cutoff:3.500A) removed outlier: 6.406A pdb=" N TYR B 144 " --> pdb=" O GLU B 154 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N GLU B 156 " --> pdb=" O GLY B 142 " (cutoff:3.500A) removed outlier: 7.503A pdb=" N TYR B 160 " --> pdb=" O ASP B 138 " (cutoff:3.500A) removed outlier: 10.005A pdb=" N ASP B 138 " --> pdb=" O TYR B 160 " (cutoff:3.500A) removed outlier: 10.261A pdb=" N SER B 162 " --> pdb=" O CYS B 136 " (cutoff:3.500A) removed outlier: 8.237A pdb=" N CYS B 136 " --> pdb=" O SER B 162 " (cutoff:3.500A) removed outlier: 13.157A pdb=" N PHE B 238 " --> pdb=" O PHE B 133 " (cutoff:3.500A) removed outlier: 12.399A pdb=" N PHE B 135 " --> pdb=" O PHE B 238 " (cutoff:3.500A) removed outlier: 12.987A pdb=" N THR B 240 " --> pdb=" O PHE B 135 " (cutoff:3.500A) removed outlier: 10.523A pdb=" N ASN B 137 " --> pdb=" O THR B 240 " (cutoff:3.500A) removed outlier: 10.521A pdb=" N LEU B 242 " --> pdb=" O ASN B 137 " (cutoff:3.500A) removed outlier: 8.030A pdb=" N LEU B 244 " --> pdb=" O PRO B 139 " (cutoff:3.500A) removed outlier: 6.916A pdb=" N LEU B 141 " --> pdb=" O LEU B 244 " (cutoff:3.500A) removed outlier: 7.867A pdb=" N ARG B 246 " --> pdb=" O LEU B 141 " (cutoff:3.500A) removed outlier: 6.769A pdb=" N VAL B 143 " --> pdb=" O ARG B 246 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'B' and resid 311 through 319 removed outlier: 6.664A pdb=" N VAL B 595 " --> pdb=" O THR B 315 " (cutoff:3.500A) removed outlier: 4.601A pdb=" N ASN B 317 " --> pdb=" O GLY B 593 " (cutoff:3.500A) removed outlier: 6.539A pdb=" N GLY B 593 " --> pdb=" O ASN B 317 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N GLY B 594 " --> pdb=" O GLN B 613 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'B' and resid 325 through 328 removed outlier: 3.693A pdb=" N VAL B 539 " --> pdb=" O GLY B 550 " (cutoff:3.500A) removed outlier: 5.317A pdb=" N ASP B 574 " --> pdb=" O ILE B 587 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'B' and resid 354 through 358 removed outlier: 3.849A pdb=" N VAL B 395 " --> pdb=" O ILE B 358 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N CYS B 361 " --> pdb=" O CYS B 525 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'B' and resid 354 through 358 removed outlier: 3.849A pdb=" N VAL B 395 " --> pdb=" O ILE B 358 " (cutoff:3.500A) removed outlier: 5.562A pdb=" N ASN B 394 " --> pdb=" O GLU B 516 " (cutoff:3.500A) removed outlier: 4.177A pdb=" N GLU B 516 " --> pdb=" O ASN B 394 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'B' and resid 452 through 454 Processing sheet with id=AD2, first strand: chain 'B' and resid 473 through 474 Processing sheet with id=AD3, first strand: chain 'B' and resid 654 through 655 removed outlier: 6.020A pdb=" N GLU B 654 " --> pdb=" O ALA B 694 " (cutoff:3.500A) removed outlier: 8.523A pdb=" N THR B 696 " --> pdb=" O GLU B 654 " (cutoff:3.500A) removed outlier: 6.394A pdb=" N ILE B 670 " --> pdb=" O ILE B 666 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'B' and resid 701 through 704 removed outlier: 3.628A pdb=" N LYS C 790 " --> pdb=" O ASN B 703 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'B' and resid 711 through 728 removed outlier: 6.539A pdb=" N SER B 711 " --> pdb=" O THR B1076 " (cutoff:3.500A) removed outlier: 6.867A pdb=" N THR B1076 " --> pdb=" O SER B 711 " (cutoff:3.500A) removed outlier: 6.623A pdb=" N ALA B 713 " --> pdb=" O ASN B1074 " (cutoff:3.500A) removed outlier: 6.760A pdb=" N ASN B1074 " --> pdb=" O ALA B 713 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N GLU B1072 " --> pdb=" O PRO B 715 " (cutoff:3.500A) removed outlier: 6.936A pdb=" N GLY B1059 " --> pdb=" O SER B1055 " (cutoff:3.500A) removed outlier: 5.244A pdb=" N SER B1055 " --> pdb=" O GLY B1059 " (cutoff:3.500A) removed outlier: 6.680A pdb=" N VAL B1061 " --> pdb=" O PRO B1053 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N LEU B1063 " --> pdb=" O SER B1051 " (cutoff:3.500A) removed outlier: 4.365A pdb=" N SER B1051 " --> pdb=" O LEU B1063 " (cutoff:3.500A) removed outlier: 6.936A pdb=" N VAL B1065 " --> pdb=" O LEU B1049 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'B' and resid 711 through 728 removed outlier: 6.539A pdb=" N SER B 711 " --> pdb=" O THR B1076 " (cutoff:3.500A) removed outlier: 6.867A pdb=" N THR B1076 " --> pdb=" O SER B 711 " (cutoff:3.500A) removed outlier: 6.623A pdb=" N ALA B 713 " --> pdb=" O ASN B1074 " (cutoff:3.500A) removed outlier: 6.760A pdb=" N ASN B1074 " --> pdb=" O ALA B 713 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N GLU B1072 " --> pdb=" O PRO B 715 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N ALA B1078 " --> pdb=" O PHE B1095 " (cutoff:3.500A) removed outlier: 4.552A pdb=" N PHE B1095 " --> pdb=" O ALA B1078 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'B' and resid 733 through 736 removed outlier: 4.328A pdb=" N LYS B 733 " --> pdb=" O LEU B 861 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'B' and resid 1120 through 1122 Processing sheet with id=AD9, first strand: chain 'C' and resid 27 through 30 Processing sheet with id=AE1, first strand: chain 'C' and resid 27 through 30 removed outlier: 8.128A pdb=" N ASN C 61 " --> pdb=" O TYR C 269 " (cutoff:3.500A) removed outlier: 6.181A pdb=" N TYR C 269 " --> pdb=" O ASN C 61 " (cutoff:3.500A) removed outlier: 5.847A pdb=" N SER C 205 " --> pdb=" O PRO C 225 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'C' and resid 48 through 55 removed outlier: 4.155A pdb=" N ASP C 287 " --> pdb=" O LYS C 278 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'C' and resid 84 through 85 removed outlier: 3.907A pdb=" N GLY C 103 " --> pdb=" O LEU C 241 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL C 126 " --> pdb=" O SER C 172 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N PHE C 168 " --> pdb=" O VAL C 130 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'C' and resid 154 through 163 removed outlier: 9.400A pdb=" N SER C 155 " --> pdb=" O PHE C 140 " (cutoff:3.500A) removed outlier: 11.282A pdb=" N PHE C 140 " --> pdb=" O SER C 155 " (cutoff:3.500A) removed outlier: 9.815A pdb=" N PHE C 157 " --> pdb=" O ASP C 138 " (cutoff:3.500A) removed outlier: 11.390A pdb=" N ASP C 138 " --> pdb=" O PHE C 157 " (cutoff:3.500A) removed outlier: 7.675A pdb=" N VAL C 159 " --> pdb=" O CYS C 136 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N GLN C 134 " --> pdb=" O SER C 161 " (cutoff:3.500A) removed outlier: 8.047A pdb=" N LEU C 244 " --> pdb=" O PRO C 139 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N LEU C 141 " --> pdb=" O LEU C 244 " (cutoff:3.500A) removed outlier: 7.748A pdb=" N ARG C 246 " --> pdb=" O LEU C 141 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N VAL C 143 " --> pdb=" O ARG C 246 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'C' and resid 311 through 319 removed outlier: 5.219A pdb=" N ILE C 312 " --> pdb=" O THR C 599 " (cutoff:3.500A) removed outlier: 7.156A pdb=" N THR C 599 " --> pdb=" O ILE C 312 " (cutoff:3.500A) removed outlier: 6.021A pdb=" N GLN C 314 " --> pdb=" O VAL C 597 " (cutoff:3.500A) removed outlier: 6.738A pdb=" N VAL C 597 " --> pdb=" O GLN C 314 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N SER C 316 " --> pdb=" O VAL C 595 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N GLY C 594 " --> pdb=" O GLN C 613 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'C' and resid 324 through 328 removed outlier: 4.237A pdb=" N GLU C 324 " --> pdb=" O CYS C 538 " (cutoff:3.500A) removed outlier: 5.346A pdb=" N ASP C 574 " --> pdb=" O ILE C 587 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'C' and resid 354 through 358 removed outlier: 3.738A pdb=" N VAL C 395 " --> pdb=" O ILE C 358 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N CYS C 361 " --> pdb=" O CYS C 525 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'C' and resid 354 through 358 removed outlier: 3.738A pdb=" N VAL C 395 " --> pdb=" O ILE C 358 " (cutoff:3.500A) removed outlier: 5.545A pdb=" N ASN C 394 " --> pdb=" O GLU C 516 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N GLU C 516 " --> pdb=" O ASN C 394 " (cutoff:3.500A) 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: 6.180A pdb=" N GLU C 654 " --> pdb=" O ALA C 694 " (cutoff:3.500A) removed outlier: 8.511A pdb=" N THR C 696 " --> pdb=" O GLU C 654 " (cutoff:3.500A) removed outlier: 6.370A 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: 6.567A pdb=" N SER C 711 " --> pdb=" O THR C1076 " (cutoff:3.500A) removed outlier: 6.882A pdb=" N THR C1076 " --> pdb=" O SER C 711 " (cutoff:3.500A) removed outlier: 6.619A pdb=" N ALA C 713 " --> pdb=" O ASN C1074 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N ASN C1074 " --> pdb=" O ALA C 713 " (cutoff:3.500A) removed outlier: 6.207A pdb=" N GLU C1072 " --> pdb=" O PRO C 715 " (cutoff:3.500A) removed outlier: 6.913A pdb=" N GLY C1059 " --> pdb=" O SER C1055 " (cutoff:3.500A) removed outlier: 5.218A pdb=" N SER C1055 " --> pdb=" O GLY C1059 " (cutoff:3.500A) removed outlier: 6.671A pdb=" N VAL C1061 " --> pdb=" O PRO C1053 " (cutoff:3.500A) removed outlier: 6.417A pdb=" N LEU C1063 " --> pdb=" O SER C1051 " (cutoff:3.500A) removed outlier: 4.394A pdb=" N SER C1051 " --> pdb=" O LEU C1063 " (cutoff:3.500A) removed outlier: 6.925A 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: 6.567A pdb=" N SER C 711 " --> pdb=" O THR C1076 " (cutoff:3.500A) removed outlier: 6.882A pdb=" N THR C1076 " --> pdb=" O SER C 711 " (cutoff:3.500A) removed outlier: 6.619A pdb=" N ALA C 713 " --> pdb=" O ASN C1074 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N ASN C1074 " --> pdb=" O ALA C 713 " (cutoff:3.500A) removed outlier: 6.207A pdb=" N GLU C1072 " --> pdb=" O PRO C 715 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALA C1078 " --> pdb=" O PHE C1095 " (cutoff:3.500A) removed outlier: 4.566A 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: 4.357A 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 24 through 28 removed outlier: 3.608A pdb=" N VAL D 26 " --> pdb=" O ALA D 44 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'D' and resid 31 through 33 removed outlier: 6.296A pdb=" N GLY D 31 " --> pdb=" O THR D 142 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N MET D 55 " --> pdb=" O ARG D 71 " (cutoff:3.500A) removed outlier: 4.458A pdb=" N ARG D 71 " --> pdb=" O MET D 55 " (cutoff:3.500A) removed outlier: 6.544A pdb=" N TRP D 57 " --> pdb=" O ILE D 69 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'D' and resid 31 through 33 removed outlier: 6.296A pdb=" N GLY D 31 " --> pdb=" O THR D 142 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N VAL D 134 " --> pdb=" O ARG D 118 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'E' and resid 24 through 28 removed outlier: 3.637A pdb=" N VAL E 26 " --> pdb=" O ALA E 44 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'E' and resid 31 through 33 removed outlier: 6.238A pdb=" N GLY E 31 " --> pdb=" O THR E 142 " (cutoff:3.500A) removed outlier: 6.640A pdb=" N MET E 55 " --> pdb=" O ARG E 71 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N ARG E 71 " --> pdb=" O MET E 55 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N TRP E 57 " --> pdb=" O ILE E 69 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'E' and resid 31 through 33 removed outlier: 6.238A pdb=" N GLY E 31 " --> pdb=" O THR E 142 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N VAL E 134 " --> pdb=" O ARG E 118 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'F' and resid 24 through 28 removed outlier: 3.684A pdb=" N VAL F 26 " --> pdb=" O ALA F 44 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'F' and resid 31 through 33 removed outlier: 6.266A pdb=" N GLY F 31 " --> pdb=" O THR F 142 " (cutoff:3.500A) removed outlier: 6.625A pdb=" N MET F 55 " --> pdb=" O ARG F 71 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N ARG F 71 " --> pdb=" O MET F 55 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N TRP F 57 " --> pdb=" O ILE F 69 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'F' and resid 31 through 33 removed outlier: 6.266A pdb=" N GLY F 31 " --> pdb=" O THR F 142 " (cutoff:3.500A) removed outlier: 4.329A pdb=" N VAL F 134 " --> pdb=" O ARG F 118 " (cutoff:3.500A) 1230 hydrogen bonds defined for protein. 3321 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: 14.14 Time building geometry restraints manager: 12.56 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.34: 8406 1.34 - 1.46: 6644 1.46 - 1.58: 13552 1.58 - 1.70: 0 1.70 - 1.82: 168 Bond restraints: 28770 Sorted by residual: bond pdb=" C1 NAG C1303 " pdb=" O5 NAG C1303 " ideal model delta sigma weight residual 1.406 1.456 -0.050 2.00e-02 2.50e+03 6.33e+00 bond pdb=" C1 NAG S 1 " pdb=" O5 NAG S 1 " ideal model delta sigma weight residual 1.406 1.456 -0.050 2.00e-02 2.50e+03 6.22e+00 bond pdb=" C1 NAG M 1 " pdb=" O5 NAG M 1 " ideal model delta sigma weight residual 1.406 1.454 -0.048 2.00e-02 2.50e+03 5.72e+00 bond pdb=" C1 NAG A1304 " pdb=" O5 NAG A1304 " ideal model delta sigma weight residual 1.406 1.453 -0.047 2.00e-02 2.50e+03 5.51e+00 bond pdb=" C1 NAG G 1 " pdb=" O5 NAG G 1 " ideal model delta sigma weight residual 1.406 1.453 -0.047 2.00e-02 2.50e+03 5.42e+00 ... (remaining 28765 not shown) Histogram of bond angle deviations from ideal: 97.63 - 104.90: 546 104.90 - 112.18: 14154 112.18 - 119.45: 9490 119.45 - 126.72: 14641 126.72 - 134.00: 316 Bond angle restraints: 39147 Sorted by residual: angle pdb=" C LYS D 96 " pdb=" N ASN D 97 " pdb=" CA ASN D 97 " ideal model delta sigma weight residual 121.54 131.33 -9.79 1.91e+00 2.74e-01 2.63e+01 angle pdb=" C LYS E 96 " pdb=" N ASN E 97 " pdb=" CA ASN E 97 " ideal model delta sigma weight residual 121.54 131.24 -9.70 1.91e+00 2.74e-01 2.58e+01 angle pdb=" C LYS F 96 " pdb=" N ASN F 97 " pdb=" CA ASN F 97 " ideal model delta sigma weight residual 121.54 131.19 -9.65 1.91e+00 2.74e-01 2.55e+01 angle pdb=" N PRO B 986 " pdb=" CA PRO B 986 " pdb=" C PRO B 986 " ideal model delta sigma weight residual 110.70 116.45 -5.75 1.22e+00 6.72e-01 2.22e+01 angle pdb=" N PRO C 986 " pdb=" CA PRO C 986 " pdb=" C PRO C 986 " ideal model delta sigma weight residual 110.70 116.10 -5.40 1.22e+00 6.72e-01 1.96e+01 ... (remaining 39142 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.99: 16521 17.99 - 35.98: 1076 35.98 - 53.97: 217 53.97 - 71.96: 77 71.96 - 89.95: 31 Dihedral angle restraints: 17922 sinusoidal: 7773 harmonic: 10149 Sorted by residual: dihedral pdb=" CB CYS C 336 " pdb=" SG CYS C 336 " pdb=" SG CYS C 361 " pdb=" CB CYS C 361 " ideal model delta sinusoidal sigma weight residual -86.00 -47.89 -38.11 1 1.00e+01 1.00e-02 2.05e+01 dihedral pdb=" CA LEU C 517 " pdb=" C LEU C 517 " pdb=" N LEU C 518 " pdb=" CA LEU C 518 " ideal model delta harmonic sigma weight residual 180.00 159.13 20.87 0 5.00e+00 4.00e-02 1.74e+01 dihedral pdb=" CA LEU A 517 " pdb=" C LEU A 517 " pdb=" N LEU A 518 " pdb=" CA LEU A 518 " ideal model delta harmonic sigma weight residual 180.00 159.17 20.83 0 5.00e+00 4.00e-02 1.74e+01 ... (remaining 17919 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.072: 3791 0.072 - 0.143: 740 0.143 - 0.215: 44 0.215 - 0.286: 9 0.286 - 0.358: 3 Chirality restraints: 4587 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 -2.04 -0.36 2.00e-01 2.50e+01 3.20e+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 -2.10 -0.30 2.00e-01 2.50e+01 2.25e+00 chirality pdb=" C1 NAG G 1 " pdb=" ND2 ASN A 17 " pdb=" C2 NAG G 1 " pdb=" O5 NAG G 1 " both_signs ideal model delta sigma weight residual False -2.40 -2.10 -0.30 2.00e-01 2.50e+01 2.18e+00 ... (remaining 4584 not shown) Planarity restraints: 5040 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA CYS E 43 " 0.026 2.00e-02 2.50e+03 5.23e-02 2.74e+01 pdb=" C CYS E 43 " -0.091 2.00e-02 2.50e+03 pdb=" O CYS E 43 " 0.034 2.00e-02 2.50e+03 pdb=" N ALA E 44 " 0.030 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA CYS F 43 " -0.026 2.00e-02 2.50e+03 5.12e-02 2.62e+01 pdb=" C CYS F 43 " 0.089 2.00e-02 2.50e+03 pdb=" O CYS F 43 " -0.034 2.00e-02 2.50e+03 pdb=" N ALA F 44 " -0.029 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA CYS D 43 " 0.025 2.00e-02 2.50e+03 5.05e-02 2.55e+01 pdb=" C CYS D 43 " -0.087 2.00e-02 2.50e+03 pdb=" O CYS D 43 " 0.033 2.00e-02 2.50e+03 pdb=" N ALA D 44 " 0.029 2.00e-02 2.50e+03 ... (remaining 5037 not shown) Histogram of nonbonded interaction distances: 2.27 - 2.79: 6453 2.79 - 3.32: 23465 3.32 - 3.85: 47847 3.85 - 4.37: 55766 4.37 - 4.90: 96314 Nonbonded interactions: 229845 Sorted by model distance: nonbonded pdb=" OE1 GLN B 52 " pdb=" OG1 THR B 274 " model vdw 2.266 2.440 nonbonded pdb=" OG1 THR B 415 " pdb=" OH TYR C 369 " model vdw 2.301 2.440 nonbonded pdb=" OH TYR B 756 " pdb=" OD1 ASP B 994 " model vdw 2.306 2.440 nonbonded pdb=" OG SER B 366 " pdb=" OD1 ASN B 388 " model vdw 2.306 2.440 nonbonded pdb=" O ASP A 80 " pdb=" OH TYR A 265 " model vdw 2.316 2.440 ... (remaining 229840 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: 5.170 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.020 Extract box with map and model: 14.710 Check model and map are aligned: 0.400 Set scattering table: 0.250 Process input model: 79.300 Find NCS groups from input model: 1.720 Set up NCS constraints: 0.370 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:12.300 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 114.250 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8045 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 0.057 28770 Z= 0.296 Angle : 0.769 10.142 39147 Z= 0.409 Chirality : 0.054 0.358 4587 Planarity : 0.007 0.067 4998 Dihedral : 13.182 89.948 11271 Min Nonbonded Distance : 2.266 Molprobity Statistics. All-atom Clashscore : 3.37 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.96 % Favored : 97.04 % Rotamer: Outliers : 0.00 % Allowed : 0.49 % Favored : 99.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.62 (0.13), residues: 3441 helix: -0.04 (0.18), residues: 678 sheet: 0.01 (0.17), residues: 834 loop : -0.69 (0.13), residues: 1929 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP A 886 HIS 0.003 0.001 HIS C 66 PHE 0.033 0.002 PHE B 135 TYR 0.029 0.002 TYR C1067 ARG 0.008 0.001 ARG E 40 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6882 Ramachandran restraints generated. 3441 Oldfield, 0 Emsley, 3441 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6882 Ramachandran restraints generated. 3441 Oldfield, 0 Emsley, 3441 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 400 residues out of total 3048 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 400 time to evaluate : 3.007 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 52 GLN cc_start: 0.8639 (tm-30) cc_final: 0.8331 (tp40) REVERT: A 54 LEU cc_start: 0.9449 (mp) cc_final: 0.9229 (mp) REVERT: B 55 PHE cc_start: 0.8628 (m-80) cc_final: 0.7718 (m-80) REVERT: B 168 PHE cc_start: 0.8311 (t80) cc_final: 0.7990 (t80) REVERT: B 367 VAL cc_start: 0.9399 (m) cc_final: 0.9199 (p) REVERT: B 380 TYR cc_start: 0.8600 (m-80) cc_final: 0.7796 (m-80) REVERT: C 200 TYR cc_start: 0.8005 (m-80) cc_final: 0.7795 (m-80) REVERT: C 244 LEU cc_start: 0.4405 (mt) cc_final: 0.4076 (mp) REVERT: C 453 TYR cc_start: 0.8116 (p90) cc_final: 0.7706 (p90) REVERT: C 456 PHE cc_start: 0.7478 (m-80) cc_final: 0.7254 (m-80) REVERT: C 904 TYR cc_start: 0.7682 (m-10) cc_final: 0.7401 (m-10) REVERT: E 53 TYR cc_start: 0.8337 (m-80) cc_final: 0.7533 (m-10) REVERT: E 69 ILE cc_start: 0.8205 (mt) cc_final: 0.7888 (mm) REVERT: F 53 TYR cc_start: 0.7592 (m-80) cc_final: 0.7301 (m-10) REVERT: F 100 TYR cc_start: 0.9002 (m-80) cc_final: 0.8481 (m-80) REVERT: F 132 MET cc_start: 0.6725 (mmt) cc_final: 0.5345 (mmp) outliers start: 0 outliers final: 0 residues processed: 400 average time/residue: 1.3121 time to fit residues: 617.2317 Evaluate side-chains 209 residues out of total 3048 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 209 time to evaluate : 3.202 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 348 random chunks: chunk 293 optimal weight: 0.6980 chunk 263 optimal weight: 2.9990 chunk 146 optimal weight: 1.9990 chunk 90 optimal weight: 0.7980 chunk 177 optimal weight: 0.1980 chunk 140 optimal weight: 0.9990 chunk 272 optimal weight: 2.9990 chunk 105 optimal weight: 7.9990 chunk 165 optimal weight: 0.0370 chunk 203 optimal weight: 0.7980 chunk 316 optimal weight: 0.9980 overall best weight: 0.5058 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 66 HIS A 87 ASN ** A 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 218 GLN A 317 ASN A 955 ASN A 957 GLN A1010 GLN A1011 GLN B 388 ASN B 460 ASN ** B 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1005 GLN C 52 GLN ** C 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 121 ASN C 960 ASN ** E 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 120 ASN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8076 moved from start: 0.1530 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.038 28770 Z= 0.159 Angle : 0.571 16.898 39147 Z= 0.292 Chirality : 0.044 0.248 4587 Planarity : 0.005 0.062 4998 Dihedral : 6.444 55.750 5025 Min Nonbonded Distance : 2.155 Molprobity Statistics. All-atom Clashscore : 7.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.54 % Favored : 98.46 % Rotamer: Outliers : 1.28 % Allowed : 7.55 % Favored : 91.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.14 (0.14), residues: 3441 helix: 1.41 (0.20), residues: 670 sheet: 0.26 (0.17), residues: 894 loop : -0.43 (0.13), residues: 1877 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP F 68 HIS 0.004 0.001 HIS A1083 PHE 0.014 0.001 PHE B 515 TYR 0.024 0.001 TYR C 265 ARG 0.011 0.001 ARG A 319 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6882 Ramachandran restraints generated. 3441 Oldfield, 0 Emsley, 3441 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6882 Ramachandran restraints generated. 3441 Oldfield, 0 Emsley, 3441 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 274 residues out of total 3048 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 39 poor density : 235 time to evaluate : 2.984 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 52 GLN cc_start: 0.8679 (tm-30) cc_final: 0.8317 (tp40) REVERT: B 55 PHE cc_start: 0.8516 (m-80) cc_final: 0.7680 (m-80) REVERT: B 189 LEU cc_start: 0.7929 (tm) cc_final: 0.7714 (tm) REVERT: B 740 MET cc_start: 0.7860 (ttt) cc_final: 0.7458 (ttp) REVERT: C 52 GLN cc_start: 0.8562 (tt0) cc_final: 0.8047 (tm-30) REVERT: C 102 ARG cc_start: 0.6495 (OUTLIER) cc_final: 0.5930 (mmp-170) REVERT: C 137 ASN cc_start: 0.7923 (t0) cc_final: 0.7451 (m110) REVERT: C 153 MET cc_start: 0.5425 (tpt) cc_final: 0.5075 (ptp) REVERT: C 370 ASN cc_start: 0.8828 (m-40) cc_final: 0.8587 (m110) REVERT: C 406 GLU cc_start: 0.8225 (mt-10) cc_final: 0.7710 (mt-10) REVERT: C 408 ARG cc_start: 0.8570 (ttp80) cc_final: 0.8264 (tmm-80) REVERT: C 904 TYR cc_start: 0.7683 (m-10) cc_final: 0.7343 (m-10) REVERT: C 907 ASN cc_start: 0.8802 (OUTLIER) cc_final: 0.8409 (m-40) REVERT: E 25 LEU cc_start: 0.8480 (mt) cc_final: 0.7161 (tt) REVERT: E 50 PHE cc_start: 0.7208 (m-10) cc_final: 0.6778 (m-10) REVERT: E 53 TYR cc_start: 0.8097 (m-80) cc_final: 0.7590 (m-10) REVERT: E 87 LEU cc_start: 0.8491 (pp) cc_final: 0.8215 (pp) REVERT: E 92 ARG cc_start: 0.6907 (OUTLIER) cc_final: 0.6616 (ttp-170) REVERT: E 102 GLN cc_start: 0.8077 (tp40) cc_final: 0.7759 (tp-100) REVERT: E 103 MET cc_start: 0.6624 (mtm) cc_final: 0.6182 (tmt) REVERT: F 53 TYR cc_start: 0.7746 (m-80) cc_final: 0.7286 (m-80) REVERT: F 58 VAL cc_start: 0.3671 (m) cc_final: 0.3424 (t) REVERT: F 100 TYR cc_start: 0.8940 (m-80) cc_final: 0.8570 (m-80) outliers start: 39 outliers final: 13 residues processed: 254 average time/residue: 1.1718 time to fit residues: 359.8901 Evaluate side-chains 206 residues out of total 3048 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 190 time to evaluate : 2.946 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain B residue 33 THR Chi-restraints excluded: chain B residue 277 LEU Chi-restraints excluded: chain B residue 289 VAL Chi-restraints excluded: chain B residue 515 PHE Chi-restraints excluded: chain B residue 572 THR Chi-restraints excluded: chain B residue 614 ASP Chi-restraints excluded: chain B residue 745 ASP Chi-restraints excluded: chain B residue 963 VAL Chi-restraints excluded: chain C residue 102 ARG Chi-restraints excluded: chain C residue 515 PHE Chi-restraints excluded: chain C residue 558 LYS Chi-restraints excluded: chain C residue 907 ASN Chi-restraints excluded: chain E residue 58 VAL Chi-restraints excluded: chain E residue 92 ARG Chi-restraints excluded: chain F residue 69 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 348 random chunks: chunk 175 optimal weight: 0.9980 chunk 98 optimal weight: 0.7980 chunk 263 optimal weight: 5.9990 chunk 215 optimal weight: 8.9990 chunk 87 optimal weight: 0.8980 chunk 316 optimal weight: 30.0000 chunk 342 optimal weight: 10.0000 chunk 281 optimal weight: 0.0870 chunk 313 optimal weight: 40.0000 chunk 107 optimal weight: 7.9990 chunk 253 optimal weight: 7.9990 overall best weight: 1.7560 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 196 ASN A 779 GLN A 955 ASN A1010 GLN B 196 ASN B 762 GLN B 872 GLN ** B 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1002 GLN B1005 GLN ** C 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 314 GLN C 856 ASN C 907 ASN C1010 GLN C1011 GLN C1142 GLN ** E 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8156 moved from start: 0.2251 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.052 28770 Z= 0.288 Angle : 0.581 10.575 39147 Z= 0.296 Chirality : 0.045 0.234 4587 Planarity : 0.004 0.062 4998 Dihedral : 5.725 55.384 5025 Min Nonbonded Distance : 2.165 Molprobity Statistics. All-atom Clashscore : 7.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.03 % Favored : 97.97 % Rotamer: Outliers : 1.77 % Allowed : 9.28 % Favored : 88.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.33 (0.14), residues: 3441 helix: 1.69 (0.20), residues: 679 sheet: 0.23 (0.16), residues: 960 loop : -0.29 (0.14), residues: 1802 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP A 104 HIS 0.005 0.001 HIS A1048 PHE 0.021 0.002 PHE B 168 TYR 0.023 0.002 TYR B 756 ARG 0.009 0.001 ARG F 77 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6882 Ramachandran restraints generated. 3441 Oldfield, 0 Emsley, 3441 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6882 Ramachandran restraints generated. 3441 Oldfield, 0 Emsley, 3441 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 255 residues out of total 3048 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 54 poor density : 201 time to evaluate : 3.281 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 52 GLN cc_start: 0.8773 (tm-30) cc_final: 0.8350 (tp40) REVERT: A 66 HIS cc_start: 0.6464 (OUTLIER) cc_final: 0.5868 (t70) REVERT: A 543 PHE cc_start: 0.2958 (OUTLIER) cc_final: 0.2617 (OUTLIER) REVERT: A 740 MET cc_start: 0.8384 (OUTLIER) cc_final: 0.7579 (tmm) REVERT: B 55 PHE cc_start: 0.8498 (m-80) cc_final: 0.8041 (m-80) REVERT: B 189 LEU cc_start: 0.7849 (tm) cc_final: 0.7641 (tm) REVERT: B 239 GLN cc_start: 0.8008 (tt0) cc_final: 0.7493 (tp40) REVERT: B 289 VAL cc_start: 0.8430 (OUTLIER) cc_final: 0.8173 (t) REVERT: B 367 VAL cc_start: 0.9395 (m) cc_final: 0.9190 (p) REVERT: B 740 MET cc_start: 0.7959 (ttt) cc_final: 0.7511 (ttp) REVERT: B 1145 LEU cc_start: 0.8104 (OUTLIER) cc_final: 0.7806 (tm) REVERT: C 52 GLN cc_start: 0.8669 (tt0) cc_final: 0.8162 (tm-30) REVERT: C 102 ARG cc_start: 0.6787 (OUTLIER) cc_final: 0.6328 (mmp-170) REVERT: C 406 GLU cc_start: 0.8254 (mt-10) cc_final: 0.7627 (mt-10) REVERT: C 907 ASN cc_start: 0.8875 (OUTLIER) cc_final: 0.8397 (m110) REVERT: C 985 ASP cc_start: 0.8080 (p0) cc_final: 0.7439 (p0) REVERT: E 53 TYR cc_start: 0.8157 (m-80) cc_final: 0.7572 (m-80) REVERT: E 103 MET cc_start: 0.6654 (mtm) cc_final: 0.6009 (tmm) REVERT: F 53 TYR cc_start: 0.7657 (m-80) cc_final: 0.7279 (m-10) REVERT: F 100 TYR cc_start: 0.8957 (m-80) cc_final: 0.8605 (m-80) outliers start: 54 outliers final: 18 residues processed: 239 average time/residue: 1.1732 time to fit residues: 340.6493 Evaluate side-chains 196 residues out of total 3048 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 172 time to evaluate : 3.002 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 50 SER Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 66 HIS Chi-restraints excluded: chain A residue 543 PHE Chi-restraints excluded: chain A residue 740 MET Chi-restraints excluded: chain B residue 33 THR Chi-restraints excluded: chain B residue 88 ASP Chi-restraints excluded: chain B residue 129 LYS Chi-restraints excluded: chain B residue 277 LEU Chi-restraints excluded: chain B residue 289 VAL Chi-restraints excluded: chain B residue 385 THR Chi-restraints excluded: chain B residue 415 THR Chi-restraints excluded: chain B residue 515 PHE Chi-restraints excluded: chain B residue 572 THR Chi-restraints excluded: chain B residue 745 ASP Chi-restraints excluded: chain B residue 963 VAL Chi-restraints excluded: chain B residue 1145 LEU Chi-restraints excluded: chain C residue 102 ARG Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 314 GLN Chi-restraints excluded: chain C residue 515 PHE Chi-restraints excluded: chain C residue 558 LYS Chi-restraints excluded: chain C residue 856 ASN Chi-restraints excluded: chain C residue 907 ASN Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 348 random chunks: chunk 312 optimal weight: 5.9990 chunk 238 optimal weight: 9.9990 chunk 164 optimal weight: 2.9990 chunk 35 optimal weight: 20.0000 chunk 151 optimal weight: 9.9990 chunk 212 optimal weight: 5.9990 chunk 317 optimal weight: 30.0000 chunk 336 optimal weight: 20.0000 chunk 165 optimal weight: 0.9990 chunk 301 optimal weight: 3.9990 chunk 90 optimal weight: 0.9980 overall best weight: 2.9988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 81 ASN A 115 GLN ** A 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 218 GLN ** A 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1010 GLN A1011 GLN B 196 ASN B 239 GLN ** B 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 926 GLN B1005 GLN ** C 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 314 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 824 ASN C1010 GLN ** D 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8203 moved from start: 0.2786 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.051 28770 Z= 0.446 Angle : 0.638 11.338 39147 Z= 0.324 Chirality : 0.046 0.224 4587 Planarity : 0.004 0.057 4998 Dihedral : 5.793 55.179 5025 Min Nonbonded Distance : 2.137 Molprobity Statistics. All-atom Clashscore : 9.87 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.47 % Favored : 97.53 % Rotamer: Outliers : 1.80 % Allowed : 10.63 % Favored : 87.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.24 (0.14), residues: 3441 helix: 1.63 (0.20), residues: 693 sheet: 0.13 (0.17), residues: 923 loop : -0.35 (0.14), residues: 1825 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP F 57 HIS 0.005 0.001 HIS A1048 PHE 0.019 0.002 PHE C 898 TYR 0.027 0.002 TYR B 756 ARG 0.011 0.001 ARG F 77 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6882 Ramachandran restraints generated. 3441 Oldfield, 0 Emsley, 3441 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6882 Ramachandran restraints generated. 3441 Oldfield, 0 Emsley, 3441 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 240 residues out of total 3048 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 55 poor density : 185 time to evaluate : 3.253 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 52 GLN cc_start: 0.8786 (tm-30) cc_final: 0.8321 (tp40) REVERT: A 66 HIS cc_start: 0.6429 (OUTLIER) cc_final: 0.6013 (t70) REVERT: A 81 ASN cc_start: 0.8781 (m-40) cc_final: 0.7804 (t0) REVERT: A 200 TYR cc_start: 0.8322 (m-10) cc_final: 0.7985 (m-80) REVERT: A 543 PHE cc_start: 0.3100 (OUTLIER) cc_final: 0.2773 (m-80) REVERT: A 740 MET cc_start: 0.8377 (OUTLIER) cc_final: 0.7569 (tmm) REVERT: B 106 PHE cc_start: 0.7923 (m-10) cc_final: 0.7097 (m-80) REVERT: B 189 LEU cc_start: 0.7896 (OUTLIER) cc_final: 0.7630 (tm) REVERT: B 224 GLU cc_start: 0.8725 (mt-10) cc_final: 0.7756 (mp0) REVERT: B 239 GLN cc_start: 0.8078 (tt0) cc_final: 0.7683 (tp40) REVERT: B 516 GLU cc_start: 0.7466 (OUTLIER) cc_final: 0.7226 (pp20) REVERT: B 740 MET cc_start: 0.8004 (ttt) cc_final: 0.7670 (ttt) REVERT: B 1145 LEU cc_start: 0.8116 (OUTLIER) cc_final: 0.7777 (tm) REVERT: C 52 GLN cc_start: 0.8708 (tt0) cc_final: 0.8229 (tm-30) REVERT: C 102 ARG cc_start: 0.6842 (OUTLIER) cc_final: 0.6197 (mmp-170) REVERT: C 904 TYR cc_start: 0.7813 (m-10) cc_final: 0.7484 (m-10) REVERT: E 24 GLN cc_start: 0.7940 (mm-40) cc_final: 0.7446 (mm-40) REVERT: E 53 TYR cc_start: 0.8212 (m-80) cc_final: 0.7671 (m-80) REVERT: E 103 MET cc_start: 0.6749 (mtm) cc_final: 0.5914 (tmm) REVERT: F 53 TYR cc_start: 0.7775 (m-80) cc_final: 0.7010 (m-10) REVERT: F 100 TYR cc_start: 0.8993 (m-80) cc_final: 0.8621 (m-80) outliers start: 55 outliers final: 21 residues processed: 229 average time/residue: 1.2071 time to fit residues: 334.9050 Evaluate side-chains 185 residues out of total 3048 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 157 time to evaluate : 2.922 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 50 SER Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 66 HIS Chi-restraints excluded: chain A residue 285 ILE Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 543 PHE Chi-restraints excluded: chain A residue 740 MET Chi-restraints excluded: chain A residue 933 LYS Chi-restraints excluded: chain B residue 33 THR Chi-restraints excluded: chain B residue 88 ASP Chi-restraints excluded: chain B residue 129 LYS Chi-restraints excluded: chain B residue 189 LEU Chi-restraints excluded: chain B residue 277 LEU Chi-restraints excluded: chain B residue 326 ILE Chi-restraints excluded: chain B residue 385 THR Chi-restraints excluded: chain B residue 515 PHE Chi-restraints excluded: chain B residue 516 GLU Chi-restraints excluded: chain B residue 572 THR Chi-restraints excluded: chain B residue 724 THR Chi-restraints excluded: chain B residue 745 ASP Chi-restraints excluded: chain B residue 963 VAL Chi-restraints excluded: chain B residue 985 ASP Chi-restraints excluded: chain B residue 1145 LEU Chi-restraints excluded: chain C residue 102 ARG Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 558 LYS Chi-restraints excluded: chain C residue 581 THR Chi-restraints excluded: chain C residue 1100 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 348 random chunks: chunk 280 optimal weight: 0.6980 chunk 190 optimal weight: 3.9990 chunk 4 optimal weight: 1.9990 chunk 250 optimal weight: 8.9990 chunk 138 optimal weight: 0.9980 chunk 287 optimal weight: 0.5980 chunk 232 optimal weight: 4.9990 chunk 0 optimal weight: 10.0000 chunk 171 optimal weight: 0.9980 chunk 301 optimal weight: 0.9980 chunk 84 optimal weight: 1.9990 overall best weight: 0.8580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 613 GLN B 196 ASN B 239 GLN B 901 GLN B 926 GLN B 955 ASN B1002 GLN B1005 GLN B1011 GLN ** C 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 218 GLN C 314 GLN C 856 ASN C1005 GLN C1010 GLN ** D 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 94 ASN ** E 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8154 moved from start: 0.2849 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 28770 Z= 0.175 Angle : 0.547 12.357 39147 Z= 0.276 Chirality : 0.044 0.238 4587 Planarity : 0.004 0.056 4998 Dihedral : 5.345 53.027 5025 Min Nonbonded Distance : 2.156 Molprobity Statistics. All-atom Clashscore : 8.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.18 % Favored : 97.82 % Rotamer: Outliers : 1.74 % Allowed : 11.22 % Favored : 87.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.45 (0.14), residues: 3441 helix: 2.09 (0.20), residues: 683 sheet: 0.22 (0.17), residues: 930 loop : -0.30 (0.14), residues: 1828 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP A 104 HIS 0.003 0.001 HIS A 207 PHE 0.021 0.001 PHE A 168 TYR 0.020 0.001 TYR C 265 ARG 0.010 0.000 ARG F 77 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6882 Ramachandran restraints generated. 3441 Oldfield, 0 Emsley, 3441 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6882 Ramachandran restraints generated. 3441 Oldfield, 0 Emsley, 3441 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 237 residues out of total 3048 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 53 poor density : 184 time to evaluate : 3.265 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 52 GLN cc_start: 0.8728 (tm-30) cc_final: 0.8255 (tp40) REVERT: A 81 ASN cc_start: 0.8758 (m-40) cc_final: 0.7830 (t0) REVERT: A 543 PHE cc_start: 0.3363 (OUTLIER) cc_final: 0.2879 (m-80) REVERT: A 661 GLU cc_start: 0.7416 (tm-30) cc_final: 0.7149 (tm-30) REVERT: A 740 MET cc_start: 0.8360 (OUTLIER) cc_final: 0.7569 (tmm) REVERT: B 189 LEU cc_start: 0.7927 (OUTLIER) cc_final: 0.7625 (tm) REVERT: B 206 LYS cc_start: 0.8626 (tppt) cc_final: 0.8104 (tptm) REVERT: B 239 GLN cc_start: 0.8060 (tt0) cc_final: 0.7628 (tp40) REVERT: B 740 MET cc_start: 0.7864 (ttt) cc_final: 0.7508 (tmm) REVERT: B 1145 LEU cc_start: 0.8085 (OUTLIER) cc_final: 0.7730 (tm) REVERT: C 52 GLN cc_start: 0.8679 (tt0) cc_final: 0.8205 (tm-30) REVERT: C 102 ARG cc_start: 0.6753 (OUTLIER) cc_final: 0.6345 (mmp-170) REVERT: C 153 MET cc_start: 0.5415 (tpt) cc_final: 0.4980 (ptp) REVERT: C 370 ASN cc_start: 0.8941 (m-40) cc_final: 0.8692 (m110) REVERT: C 904 TYR cc_start: 0.7765 (m-10) cc_final: 0.7327 (m-10) REVERT: E 24 GLN cc_start: 0.8137 (mm-40) cc_final: 0.7499 (mm-40) REVERT: E 53 TYR cc_start: 0.8054 (m-80) cc_final: 0.7550 (m-80) REVERT: E 87 LEU cc_start: 0.8019 (OUTLIER) cc_final: 0.7729 (pp) REVERT: E 102 GLN cc_start: 0.8071 (tp40) cc_final: 0.7787 (tp-100) REVERT: E 103 MET cc_start: 0.6647 (mtm) cc_final: 0.5879 (tmm) REVERT: F 53 TYR cc_start: 0.7623 (m-80) cc_final: 0.7176 (m-80) REVERT: F 77 ARG cc_start: 0.6789 (mtm110) cc_final: 0.6560 (mtm110) REVERT: F 100 TYR cc_start: 0.8979 (m-80) cc_final: 0.8564 (m-80) REVERT: F 132 MET cc_start: 0.5915 (mmp) cc_final: 0.5654 (mmp) outliers start: 53 outliers final: 15 residues processed: 223 average time/residue: 1.1404 time to fit residues: 312.0521 Evaluate side-chains 188 residues out of total 3048 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 167 time to evaluate : 2.981 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 543 PHE Chi-restraints excluded: chain A residue 558 LYS Chi-restraints excluded: chain A residue 740 MET Chi-restraints excluded: chain A residue 933 LYS Chi-restraints excluded: chain B residue 33 THR Chi-restraints excluded: chain B residue 129 LYS Chi-restraints excluded: chain B residue 189 LEU Chi-restraints excluded: chain B residue 277 LEU Chi-restraints excluded: chain B residue 293 LEU Chi-restraints excluded: chain B residue 326 ILE Chi-restraints excluded: chain B residue 385 THR Chi-restraints excluded: chain B residue 515 PHE Chi-restraints excluded: chain B residue 963 VAL Chi-restraints excluded: chain B residue 1145 LEU Chi-restraints excluded: chain C residue 102 ARG Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 515 PHE Chi-restraints excluded: chain C residue 558 LYS Chi-restraints excluded: chain C residue 856 ASN Chi-restraints excluded: chain E residue 87 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 348 random chunks: chunk 113 optimal weight: 5.9990 chunk 302 optimal weight: 3.9990 chunk 66 optimal weight: 2.9990 chunk 197 optimal weight: 4.9990 chunk 83 optimal weight: 5.9990 chunk 336 optimal weight: 20.0000 chunk 279 optimal weight: 0.8980 chunk 155 optimal weight: 6.9990 chunk 27 optimal weight: 0.9990 chunk 111 optimal weight: 10.0000 chunk 176 optimal weight: 2.9990 overall best weight: 2.3788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 66 HIS A 360 ASN ** A 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 196 ASN B 239 GLN B 926 GLN B 955 ASN B1005 GLN ** C 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 314 GLN C 856 ASN C1010 GLN ** C1142 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 137 GLN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8205 moved from start: 0.3240 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.045 28770 Z= 0.376 Angle : 0.616 12.247 39147 Z= 0.310 Chirality : 0.046 0.233 4587 Planarity : 0.004 0.055 4998 Dihedral : 5.501 53.624 5025 Min Nonbonded Distance : 2.135 Molprobity Statistics. All-atom Clashscore : 9.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.79 % Favored : 97.21 % Rotamer: Outliers : 1.94 % Allowed : 11.61 % Favored : 86.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.32 (0.14), residues: 3441 helix: 2.07 (0.20), residues: 669 sheet: 0.13 (0.17), residues: 919 loop : -0.39 (0.14), residues: 1853 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP A 104 HIS 0.004 0.001 HIS B 245 PHE 0.025 0.002 PHE B 55 TYR 0.023 0.002 TYR B 756 ARG 0.006 0.001 ARG B 214 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6882 Ramachandran restraints generated. 3441 Oldfield, 0 Emsley, 3441 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6882 Ramachandran restraints generated. 3441 Oldfield, 0 Emsley, 3441 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 244 residues out of total 3048 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 59 poor density : 185 time to evaluate : 3.274 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 52 GLN cc_start: 0.8762 (tm-30) cc_final: 0.8286 (tp40) REVERT: A 81 ASN cc_start: 0.8683 (m-40) cc_final: 0.7957 (p0) REVERT: A 661 GLU cc_start: 0.7557 (tm-30) cc_final: 0.7333 (tm-30) REVERT: A 740 MET cc_start: 0.8377 (OUTLIER) cc_final: 0.7574 (tmm) REVERT: B 55 PHE cc_start: 0.8625 (m-80) cc_final: 0.8340 (m-80) REVERT: B 189 LEU cc_start: 0.7934 (OUTLIER) cc_final: 0.7615 (tm) REVERT: B 206 LYS cc_start: 0.8655 (tppt) cc_final: 0.7976 (ttpp) REVERT: B 239 GLN cc_start: 0.8202 (tt0) cc_final: 0.7897 (tp40) REVERT: B 516 GLU cc_start: 0.7515 (OUTLIER) cc_final: 0.7218 (pp20) REVERT: B 1145 LEU cc_start: 0.8119 (OUTLIER) cc_final: 0.7736 (tm) REVERT: C 52 GLN cc_start: 0.8701 (tt0) cc_final: 0.8265 (tm-30) REVERT: C 102 ARG cc_start: 0.6866 (OUTLIER) cc_final: 0.6445 (mmp-170) REVERT: C 370 ASN cc_start: 0.8926 (m-40) cc_final: 0.8688 (m110) REVERT: C 904 TYR cc_start: 0.7763 (m-10) cc_final: 0.7398 (m-10) REVERT: E 24 GLN cc_start: 0.8209 (mm-40) cc_final: 0.7701 (mm-40) REVERT: E 53 TYR cc_start: 0.8047 (m-80) cc_final: 0.7643 (m-80) REVERT: E 87 LEU cc_start: 0.8027 (OUTLIER) cc_final: 0.7715 (pp) REVERT: E 102 GLN cc_start: 0.7989 (tp40) cc_final: 0.7649 (tp-100) REVERT: E 103 MET cc_start: 0.6642 (mtm) cc_final: 0.5882 (tmm) REVERT: F 33 VAL cc_start: 0.7291 (OUTLIER) cc_final: 0.6504 (m) REVERT: F 53 TYR cc_start: 0.7585 (m-80) cc_final: 0.7084 (m-80) REVERT: F 100 TYR cc_start: 0.8988 (m-80) cc_final: 0.8535 (m-80) REVERT: F 132 MET cc_start: 0.6003 (mmp) cc_final: 0.5796 (mmp) outliers start: 59 outliers final: 25 residues processed: 232 average time/residue: 1.0659 time to fit residues: 302.3777 Evaluate side-chains 201 residues out of total 3048 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 32 poor density : 169 time to evaluate : 2.794 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 50 SER Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 285 ILE Chi-restraints excluded: chain A residue 558 LYS Chi-restraints excluded: chain A residue 740 MET Chi-restraints excluded: chain A residue 900 MET Chi-restraints excluded: chain B residue 33 THR Chi-restraints excluded: chain B residue 129 LYS Chi-restraints excluded: chain B residue 189 LEU Chi-restraints excluded: chain B residue 277 LEU Chi-restraints excluded: chain B residue 293 LEU Chi-restraints excluded: chain B residue 326 ILE Chi-restraints excluded: chain B residue 385 THR Chi-restraints excluded: chain B residue 415 THR Chi-restraints excluded: chain B residue 515 PHE Chi-restraints excluded: chain B residue 516 GLU Chi-restraints excluded: chain B residue 572 THR Chi-restraints excluded: chain B residue 724 THR Chi-restraints excluded: chain B residue 745 ASP Chi-restraints excluded: chain B residue 963 VAL Chi-restraints excluded: chain B residue 1145 LEU Chi-restraints excluded: chain C residue 102 ARG Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 314 GLN Chi-restraints excluded: chain C residue 515 PHE Chi-restraints excluded: chain C residue 558 LYS Chi-restraints excluded: chain C residue 581 THR Chi-restraints excluded: chain C residue 856 ASN Chi-restraints excluded: chain C residue 1100 THR Chi-restraints excluded: chain E residue 58 VAL Chi-restraints excluded: chain E residue 87 LEU Chi-restraints excluded: chain F residue 33 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 348 random chunks: chunk 324 optimal weight: 10.0000 chunk 37 optimal weight: 20.0000 chunk 191 optimal weight: 0.9990 chunk 245 optimal weight: 8.9990 chunk 190 optimal weight: 2.9990 chunk 283 optimal weight: 0.9990 chunk 188 optimal weight: 0.9990 chunk 335 optimal weight: 5.9990 chunk 209 optimal weight: 0.6980 chunk 204 optimal weight: 0.6980 chunk 154 optimal weight: 0.7980 overall best weight: 0.8384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 66 HIS A 907 ASN B 196 ASN B 926 GLN B1005 GLN B1011 GLN ** C 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1010 GLN ** C1142 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 24 GLN ** E 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 94 ASN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8162 moved from start: 0.3244 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 28770 Z= 0.171 Angle : 0.550 12.004 39147 Z= 0.277 Chirality : 0.044 0.243 4587 Planarity : 0.004 0.057 4998 Dihedral : 5.183 52.567 5025 Min Nonbonded Distance : 2.216 Molprobity Statistics. All-atom Clashscore : 8.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.18 % Favored : 97.82 % Rotamer: Outliers : 1.48 % Allowed : 12.70 % Favored : 85.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.46 (0.14), residues: 3441 helix: 2.32 (0.20), residues: 668 sheet: 0.12 (0.16), residues: 923 loop : -0.30 (0.14), residues: 1850 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.001 TRP A 104 HIS 0.002 0.000 HIS B 519 PHE 0.022 0.001 PHE B 55 TYR 0.023 0.001 TYR C 495 ARG 0.006 0.000 ARG F 77 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6882 Ramachandran restraints generated. 3441 Oldfield, 0 Emsley, 3441 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6882 Ramachandran restraints generated. 3441 Oldfield, 0 Emsley, 3441 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 227 residues out of total 3048 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 45 poor density : 182 time to evaluate : 3.332 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 52 GLN cc_start: 0.8702 (tm-30) cc_final: 0.8183 (tp40) REVERT: A 81 ASN cc_start: 0.8579 (m-40) cc_final: 0.7828 (p0) REVERT: A 740 MET cc_start: 0.8366 (OUTLIER) cc_final: 0.7576 (tmm) REVERT: B 55 PHE cc_start: 0.8591 (m-80) cc_final: 0.8367 (m-80) REVERT: B 189 LEU cc_start: 0.7924 (OUTLIER) cc_final: 0.7589 (tm) REVERT: B 206 LYS cc_start: 0.8624 (tppt) cc_final: 0.8092 (tptm) REVERT: B 239 GLN cc_start: 0.8223 (tt0) cc_final: 0.7773 (tp40) REVERT: B 516 GLU cc_start: 0.7484 (OUTLIER) cc_final: 0.7255 (pp20) REVERT: B 740 MET cc_start: 0.7989 (OUTLIER) cc_final: 0.7770 (ttt) REVERT: B 1145 LEU cc_start: 0.8043 (OUTLIER) cc_final: 0.7680 (tm) REVERT: C 52 GLN cc_start: 0.8691 (tt0) cc_final: 0.8277 (tm-30) REVERT: C 102 ARG cc_start: 0.6816 (OUTLIER) cc_final: 0.6425 (mmp-170) REVERT: C 370 ASN cc_start: 0.8910 (m-40) cc_final: 0.8488 (p0) REVERT: C 904 TYR cc_start: 0.7732 (m-10) cc_final: 0.7349 (m-10) REVERT: E 24 GLN cc_start: 0.8139 (mm110) cc_final: 0.7610 (mm-40) REVERT: E 102 GLN cc_start: 0.8043 (tp40) cc_final: 0.7699 (tp-100) REVERT: E 103 MET cc_start: 0.6617 (mtm) cc_final: 0.5840 (tmm) REVERT: F 53 TYR cc_start: 0.7581 (m-80) cc_final: 0.7181 (m-80) REVERT: F 100 TYR cc_start: 0.8986 (m-80) cc_final: 0.8652 (OUTLIER) outliers start: 45 outliers final: 18 residues processed: 212 average time/residue: 1.1773 time to fit residues: 302.2009 Evaluate side-chains 193 residues out of total 3048 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 170 time to evaluate : 3.136 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 50 SER Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 558 LYS Chi-restraints excluded: chain A residue 697 MET Chi-restraints excluded: chain A residue 740 MET Chi-restraints excluded: chain A residue 918 GLU Chi-restraints excluded: chain B residue 33 THR Chi-restraints excluded: chain B residue 88 ASP Chi-restraints excluded: chain B residue 129 LYS Chi-restraints excluded: chain B residue 189 LEU Chi-restraints excluded: chain B residue 277 LEU Chi-restraints excluded: chain B residue 293 LEU Chi-restraints excluded: chain B residue 326 ILE Chi-restraints excluded: chain B residue 385 THR Chi-restraints excluded: chain B residue 515 PHE Chi-restraints excluded: chain B residue 516 GLU Chi-restraints excluded: chain B residue 740 MET Chi-restraints excluded: chain B residue 963 VAL Chi-restraints excluded: chain B residue 1145 LEU Chi-restraints excluded: chain C residue 102 ARG Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 515 PHE Chi-restraints excluded: chain C residue 558 LYS Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 348 random chunks: chunk 207 optimal weight: 0.7980 chunk 133 optimal weight: 0.7980 chunk 200 optimal weight: 0.9990 chunk 101 optimal weight: 1.9990 chunk 65 optimal weight: 0.7980 chunk 64 optimal weight: 0.9990 chunk 213 optimal weight: 6.9990 chunk 228 optimal weight: 2.9990 chunk 165 optimal weight: 2.9990 chunk 31 optimal weight: 5.9990 chunk 263 optimal weight: 4.9990 overall best weight: 0.8784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 66 HIS A 613 GLN B 196 ASN B1005 GLN ** C 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 314 GLN ** C1010 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1142 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8160 moved from start: 0.3341 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 28770 Z= 0.179 Angle : 0.555 11.943 39147 Z= 0.277 Chirality : 0.044 0.247 4587 Planarity : 0.004 0.059 4998 Dihedral : 5.010 53.110 5025 Min Nonbonded Distance : 2.212 Molprobity Statistics. All-atom Clashscore : 8.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.44 % Favored : 97.56 % Rotamer: Outliers : 1.25 % Allowed : 13.42 % Favored : 85.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.55 (0.14), residues: 3441 helix: 2.44 (0.21), residues: 668 sheet: 0.19 (0.17), residues: 903 loop : -0.27 (0.14), residues: 1870 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP A 104 HIS 0.003 0.001 HIS A 69 PHE 0.022 0.001 PHE A 220 TYR 0.024 0.001 TYR E 130 ARG 0.011 0.000 ARG F 77 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6882 Ramachandran restraints generated. 3441 Oldfield, 0 Emsley, 3441 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6882 Ramachandran restraints generated. 3441 Oldfield, 0 Emsley, 3441 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 216 residues out of total 3048 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 38 poor density : 178 time to evaluate : 3.211 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 52 GLN cc_start: 0.8701 (tm-30) cc_final: 0.8180 (tp40) REVERT: A 81 ASN cc_start: 0.8575 (m-40) cc_final: 0.7961 (p0) REVERT: A 740 MET cc_start: 0.8367 (OUTLIER) cc_final: 0.7583 (tmm) REVERT: B 55 PHE cc_start: 0.8578 (m-80) cc_final: 0.8347 (m-80) REVERT: B 160 TYR cc_start: 0.6437 (p90) cc_final: 0.6219 (p90) REVERT: B 189 LEU cc_start: 0.7929 (OUTLIER) cc_final: 0.7604 (tm) REVERT: B 206 LYS cc_start: 0.8550 (tppt) cc_final: 0.8025 (tptm) REVERT: B 239 GLN cc_start: 0.8189 (tt0) cc_final: 0.7708 (tp40) REVERT: B 740 MET cc_start: 0.7998 (OUTLIER) cc_final: 0.7661 (ttt) REVERT: B 1145 LEU cc_start: 0.8052 (OUTLIER) cc_final: 0.7685 (tm) REVERT: C 52 GLN cc_start: 0.8691 (tt0) cc_final: 0.8275 (tm-30) REVERT: C 102 ARG cc_start: 0.6788 (OUTLIER) cc_final: 0.6373 (mmp-170) REVERT: C 200 TYR cc_start: 0.7840 (m-80) cc_final: 0.7328 (t80) REVERT: C 269 TYR cc_start: 0.7467 (m-10) cc_final: 0.7200 (m-10) REVERT: C 370 ASN cc_start: 0.8896 (m-40) cc_final: 0.8516 (p0) REVERT: C 495 TYR cc_start: 0.6357 (m-80) cc_final: 0.6154 (m-80) REVERT: C 904 TYR cc_start: 0.7730 (m-10) cc_final: 0.7349 (m-10) REVERT: E 24 GLN cc_start: 0.8145 (mm110) cc_final: 0.7635 (mm-40) REVERT: E 53 TYR cc_start: 0.7909 (m-80) cc_final: 0.7360 (m-80) REVERT: E 102 GLN cc_start: 0.7968 (tp40) cc_final: 0.7632 (tp-100) REVERT: E 103 MET cc_start: 0.6583 (mtm) cc_final: 0.5753 (tmt) REVERT: F 53 TYR cc_start: 0.7592 (m-80) cc_final: 0.7187 (m-80) REVERT: F 58 VAL cc_start: 0.3016 (m) cc_final: 0.2752 (t) REVERT: F 100 TYR cc_start: 0.8982 (m-80) cc_final: 0.8641 (OUTLIER) outliers start: 38 outliers final: 19 residues processed: 205 average time/residue: 1.2029 time to fit residues: 299.9197 Evaluate side-chains 187 residues out of total 3048 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 164 time to evaluate : 3.168 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 50 SER Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 240 THR Chi-restraints excluded: chain A residue 398 ASP Chi-restraints excluded: chain A residue 558 LYS Chi-restraints excluded: chain A residue 740 MET Chi-restraints excluded: chain A residue 918 GLU Chi-restraints excluded: chain B residue 33 THR Chi-restraints excluded: chain B residue 189 LEU Chi-restraints excluded: chain B residue 277 LEU Chi-restraints excluded: chain B residue 293 LEU Chi-restraints excluded: chain B residue 326 ILE Chi-restraints excluded: chain B residue 385 THR Chi-restraints excluded: chain B residue 515 PHE Chi-restraints excluded: chain B residue 572 THR Chi-restraints excluded: chain B residue 740 MET Chi-restraints excluded: chain B residue 963 VAL Chi-restraints excluded: chain B residue 1145 LEU Chi-restraints excluded: chain C residue 102 ARG Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 515 PHE Chi-restraints excluded: chain C residue 558 LYS Chi-restraints excluded: chain C residue 1100 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 348 random chunks: chunk 305 optimal weight: 0.9990 chunk 321 optimal weight: 50.0000 chunk 293 optimal weight: 0.7980 chunk 312 optimal weight: 20.0000 chunk 188 optimal weight: 2.9990 chunk 136 optimal weight: 7.9990 chunk 245 optimal weight: 2.9990 chunk 95 optimal weight: 2.9990 chunk 282 optimal weight: 3.9990 chunk 295 optimal weight: 2.9990 chunk 311 optimal weight: 3.9990 overall best weight: 2.1588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 66 HIS ** A 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 613 GLN B 196 ASN B1005 GLN ** C 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 314 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1010 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1142 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8200 moved from start: 0.3588 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.047 28770 Z= 0.339 Angle : 0.615 12.034 39147 Z= 0.308 Chirality : 0.046 0.244 4587 Planarity : 0.004 0.061 4998 Dihedral : 5.251 53.497 5025 Min Nonbonded Distance : 2.153 Molprobity Statistics. All-atom Clashscore : 10.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.91 % Favored : 97.09 % Rotamer: Outliers : 1.28 % Allowed : 13.75 % Favored : 84.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.43 (0.14), residues: 3441 helix: 2.26 (0.20), residues: 670 sheet: 0.11 (0.17), residues: 887 loop : -0.30 (0.14), residues: 1884 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP A 104 HIS 0.004 0.001 HIS B 519 PHE 0.027 0.002 PHE B 133 TYR 0.020 0.001 TYR C1067 ARG 0.015 0.001 ARG F 77 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6882 Ramachandran restraints generated. 3441 Oldfield, 0 Emsley, 3441 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6882 Ramachandran restraints generated. 3441 Oldfield, 0 Emsley, 3441 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 207 residues out of total 3048 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 39 poor density : 168 time to evaluate : 3.091 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 52 GLN cc_start: 0.8749 (tm-30) cc_final: 0.8270 (tp40) REVERT: A 81 ASN cc_start: 0.8765 (m-40) cc_final: 0.7957 (p0) REVERT: A 740 MET cc_start: 0.8394 (OUTLIER) cc_final: 0.7596 (tmm) REVERT: B 55 PHE cc_start: 0.8692 (m-80) cc_final: 0.8377 (m-80) REVERT: B 189 LEU cc_start: 0.7927 (OUTLIER) cc_final: 0.7556 (tm) REVERT: B 206 LYS cc_start: 0.8482 (tppt) cc_final: 0.7957 (tptm) REVERT: B 239 GLN cc_start: 0.8230 (tt0) cc_final: 0.7791 (tp40) REVERT: B 380 TYR cc_start: 0.8800 (m-80) cc_final: 0.8587 (m-80) REVERT: B 740 MET cc_start: 0.8127 (OUTLIER) cc_final: 0.7766 (ttt) REVERT: B 1145 LEU cc_start: 0.8095 (OUTLIER) cc_final: 0.7698 (tm) REVERT: C 52 GLN cc_start: 0.8697 (tt0) cc_final: 0.8314 (tm-30) REVERT: C 102 ARG cc_start: 0.6848 (OUTLIER) cc_final: 0.6441 (mmp-170) REVERT: C 370 ASN cc_start: 0.8929 (m-40) cc_final: 0.8530 (p0) REVERT: C 904 TYR cc_start: 0.7766 (m-10) cc_final: 0.7377 (m-10) REVERT: E 24 GLN cc_start: 0.8180 (mm110) cc_final: 0.7666 (mm-40) REVERT: E 53 TYR cc_start: 0.7986 (m-80) cc_final: 0.7379 (m-80) REVERT: E 102 GLN cc_start: 0.7860 (tp40) cc_final: 0.7501 (tp-100) REVERT: E 103 MET cc_start: 0.6662 (mtm) cc_final: 0.5751 (tmt) REVERT: F 53 TYR cc_start: 0.7568 (m-80) cc_final: 0.7115 (m-80) REVERT: F 58 VAL cc_start: 0.3135 (m) cc_final: 0.2858 (t) REVERT: F 100 TYR cc_start: 0.9008 (m-80) cc_final: 0.8555 (m-10) outliers start: 39 outliers final: 19 residues processed: 194 average time/residue: 1.1638 time to fit residues: 275.2240 Evaluate side-chains 182 residues out of total 3048 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 158 time to evaluate : 3.442 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 50 SER Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 398 ASP Chi-restraints excluded: chain A residue 558 LYS Chi-restraints excluded: chain A residue 740 MET Chi-restraints excluded: chain A residue 900 MET Chi-restraints excluded: chain B residue 129 LYS Chi-restraints excluded: chain B residue 189 LEU Chi-restraints excluded: chain B residue 277 LEU Chi-restraints excluded: chain B residue 293 LEU Chi-restraints excluded: chain B residue 326 ILE Chi-restraints excluded: chain B residue 385 THR Chi-restraints excluded: chain B residue 515 PHE Chi-restraints excluded: chain B residue 572 THR Chi-restraints excluded: chain B residue 740 MET Chi-restraints excluded: chain B residue 745 ASP Chi-restraints excluded: chain B residue 960 ASN Chi-restraints excluded: chain B residue 963 VAL Chi-restraints excluded: chain B residue 1145 LEU Chi-restraints excluded: chain C residue 102 ARG Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 515 PHE Chi-restraints excluded: chain C residue 558 LYS Chi-restraints excluded: chain C residue 1100 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 348 random chunks: chunk 205 optimal weight: 0.6980 chunk 330 optimal weight: 0.0000 chunk 201 optimal weight: 0.9980 chunk 156 optimal weight: 6.9990 chunk 229 optimal weight: 0.9980 chunk 346 optimal weight: 10.0000 chunk 319 optimal weight: 3.9990 chunk 276 optimal weight: 1.9990 chunk 28 optimal weight: 10.0000 chunk 213 optimal weight: 2.9990 chunk 169 optimal weight: 0.9990 overall best weight: 0.7386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 66 HIS ** A 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 613 GLN B 196 ASN B1005 GLN ** C 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 314 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1010 GLN ** D 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 102 GLN ** F 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8159 moved from start: 0.3590 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 28770 Z= 0.165 Angle : 0.572 12.591 39147 Z= 0.283 Chirality : 0.044 0.251 4587 Planarity : 0.004 0.059 4998 Dihedral : 4.994 52.545 5025 Min Nonbonded Distance : 2.214 Molprobity Statistics. All-atom Clashscore : 9.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.32 % Favored : 97.68 % Rotamer: Outliers : 1.05 % Allowed : 14.11 % Favored : 84.84 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.57 (0.14), residues: 3441 helix: 2.51 (0.21), residues: 662 sheet: 0.16 (0.17), residues: 896 loop : -0.25 (0.14), residues: 1883 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.002 TRP A 104 HIS 0.002 0.000 HIS A 69 PHE 0.033 0.001 PHE C 497 TYR 0.033 0.001 TYR A 904 ARG 0.007 0.000 ARG E 118 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6882 Ramachandran restraints generated. 3441 Oldfield, 0 Emsley, 3441 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6882 Ramachandran restraints generated. 3441 Oldfield, 0 Emsley, 3441 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 204 residues out of total 3048 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 32 poor density : 172 time to evaluate : 3.413 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 52 GLN cc_start: 0.8689 (tm-30) cc_final: 0.8189 (tp40) REVERT: A 81 ASN cc_start: 0.8649 (m-40) cc_final: 0.7892 (p0) REVERT: A 126 VAL cc_start: 0.8455 (OUTLIER) cc_final: 0.8220 (m) REVERT: A 138 ASP cc_start: 0.8021 (t0) cc_final: 0.7804 (t0) REVERT: A 740 MET cc_start: 0.8369 (OUTLIER) cc_final: 0.7581 (tmm) REVERT: B 55 PHE cc_start: 0.8628 (m-80) cc_final: 0.8300 (m-80) REVERT: B 189 LEU cc_start: 0.7926 (OUTLIER) cc_final: 0.7562 (tm) REVERT: B 206 LYS cc_start: 0.8483 (tppt) cc_final: 0.7938 (tptm) REVERT: B 239 GLN cc_start: 0.8158 (tt0) cc_final: 0.7731 (tp40) REVERT: B 740 MET cc_start: 0.8115 (OUTLIER) cc_final: 0.7736 (ttt) REVERT: B 1145 LEU cc_start: 0.8052 (OUTLIER) cc_final: 0.7686 (tm) REVERT: C 52 GLN cc_start: 0.8688 (tt0) cc_final: 0.8296 (tm-30) REVERT: C 102 ARG cc_start: 0.6778 (OUTLIER) cc_final: 0.6414 (mmp-170) REVERT: C 200 TYR cc_start: 0.7971 (m-80) cc_final: 0.7558 (t80) REVERT: C 370 ASN cc_start: 0.8914 (m-40) cc_final: 0.8544 (p0) REVERT: C 453 TYR cc_start: 0.6921 (p90) cc_final: 0.5871 (p90) REVERT: C 904 TYR cc_start: 0.7729 (m-10) cc_final: 0.7356 (m-10) REVERT: E 24 GLN cc_start: 0.8160 (mm110) cc_final: 0.7804 (mm-40) REVERT: E 53 TYR cc_start: 0.7985 (m-80) cc_final: 0.7126 (m-80) REVERT: E 102 GLN cc_start: 0.7925 (tp-100) cc_final: 0.7621 (tp-100) REVERT: E 103 MET cc_start: 0.6692 (mtm) cc_final: 0.5811 (tmt) REVERT: E 118 ARG cc_start: 0.7366 (ttp80) cc_final: 0.6935 (ttp-170) REVERT: F 53 TYR cc_start: 0.7584 (m-80) cc_final: 0.7211 (m-80) REVERT: F 58 VAL cc_start: 0.3459 (m) cc_final: 0.3159 (t) REVERT: F 93 ASP cc_start: 0.6992 (m-30) cc_final: 0.6746 (p0) outliers start: 32 outliers final: 15 residues processed: 195 average time/residue: 1.1197 time to fit residues: 267.9602 Evaluate side-chains 184 residues out of total 3048 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 163 time to evaluate : 3.031 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 50 SER Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 126 VAL Chi-restraints excluded: chain A residue 398 ASP Chi-restraints excluded: chain A residue 558 LYS Chi-restraints excluded: chain A residue 740 MET Chi-restraints excluded: chain B residue 189 LEU Chi-restraints excluded: chain B residue 277 LEU Chi-restraints excluded: chain B residue 293 LEU Chi-restraints excluded: chain B residue 326 ILE Chi-restraints excluded: chain B residue 385 THR Chi-restraints excluded: chain B residue 515 PHE Chi-restraints excluded: chain B residue 572 THR Chi-restraints excluded: chain B residue 740 MET Chi-restraints excluded: chain B residue 960 ASN Chi-restraints excluded: chain B residue 963 VAL Chi-restraints excluded: chain B residue 1145 LEU Chi-restraints excluded: chain C residue 102 ARG Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 515 PHE Chi-restraints excluded: chain C residue 558 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 348 random chunks: chunk 219 optimal weight: 0.9980 chunk 294 optimal weight: 3.9990 chunk 84 optimal weight: 0.8980 chunk 254 optimal weight: 6.9990 chunk 40 optimal weight: 6.9990 chunk 76 optimal weight: 2.9990 chunk 276 optimal weight: 3.9990 chunk 115 optimal weight: 3.9990 chunk 283 optimal weight: 0.0170 chunk 35 optimal weight: 30.0000 chunk 50 optimal weight: 0.8980 overall best weight: 1.1620 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 66 HIS ** A 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 613 GLN B 196 ASN B1005 GLN ** C 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 314 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1010 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1142 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4262 r_free = 0.4262 target = 0.137766 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 58)----------------| | r_work = 0.3492 r_free = 0.3492 target = 0.084247 restraints weight = 63951.353| |-----------------------------------------------------------------------------| r_work (start): 0.3267 rms_B_bonded: 3.76 r_work: 0.3132 rms_B_bonded: 3.64 restraints_weight: 0.5000 r_work (final): 0.3132 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8194 moved from start: 0.3672 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 28770 Z= 0.209 Angle : 0.573 12.382 39147 Z= 0.284 Chirality : 0.044 0.255 4587 Planarity : 0.004 0.058 4998 Dihedral : 4.956 53.092 5025 Min Nonbonded Distance : 2.200 Molprobity Statistics. All-atom Clashscore : 9.56 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.64 % Favored : 97.36 % Rotamer: Outliers : 1.08 % Allowed : 14.30 % Favored : 84.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.58 (0.14), residues: 3441 helix: 2.44 (0.20), residues: 669 sheet: 0.20 (0.17), residues: 880 loop : -0.23 (0.14), residues: 1892 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.002 TRP A 104 HIS 0.004 0.001 HIS C 519 PHE 0.023 0.001 PHE B 133 TYR 0.025 0.001 TYR A 904 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: 8283.32 seconds wall clock time: 149 minutes 40.06 seconds (8980.06 seconds total)