Starting phenix.real_space_refine on Tue Feb 20 02:10:07 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ru1_24693/02_2024/7ru1_24693.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ru1_24693/02_2024/7ru1_24693.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ru1_24693/02_2024/7ru1_24693.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ru1_24693/02_2024/7ru1_24693.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ru1_24693/02_2024/7ru1_24693.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ru1_24693/02_2024/7ru1_24693.pdb" } resolution = 2.8 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= 0.036 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 126 5.16 5 C 16836 2.51 5 N 4359 2.21 5 O 5172 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A PHE 543": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 543": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 543": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.06s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 26493 Number of models: 1 Model: "" Number of chains: 18 Chain: "A" Number of atoms: 8579 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1098, 8579 Classifications: {'peptide': 1098} Link IDs: {'PTRANS': 56, 'TRANS': 1041} Chain breaks: 4 Chain: "B" Number of atoms: 8579 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1098, 8579 Classifications: {'peptide': 1098} Link IDs: {'PTRANS': 56, 'TRANS': 1041} Chain breaks: 4 Chain: "C" Number of atoms: 8579 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1098, 8579 Classifications: {'peptide': 1098} Link IDs: {'PTRANS': 56, 'TRANS': 1041} Chain breaks: 4 Chain: "D" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "E" 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: "F" 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: "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: "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: "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: "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: "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: "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: "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: "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: "A" Number of atoms: 140 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 140 Unusual residues: {'NAG': 10} Classifications: {'undetermined': 10} Link IDs: {None: 9} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen dihedrals: 30 Unresolved non-hydrogen chiralities: 10 Chain: "B" Number of atoms: 140 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 140 Unusual residues: {'NAG': 10} Classifications: {'undetermined': 10} Link IDs: {None: 9} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen dihedrals: 30 Unresolved non-hydrogen chiralities: 10 Chain: "C" Number of atoms: 140 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 140 Unusual residues: {'NAG': 10} Classifications: {'undetermined': 10} Link IDs: {None: 9} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen dihedrals: 30 Unresolved non-hydrogen chiralities: 10 Time building chain proxies: 13.07, per 1000 atoms: 0.49 Number of scatterers: 26493 At special positions: 0 Unit cell: (150.38, 144.2, 179.22, 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 126 16.00 O 5172 8.00 N 4359 7.00 C 16836 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=48, symmetry=0 Simple disulfide: pdb=" SG CYS A 15 " - pdb=" SG CYS A 136 " distance=2.04 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=2.02 Simple disulfide: pdb=" SG CYS A 336 " - pdb=" SG CYS A 361 " distance=2.08 Simple disulfide: pdb=" SG CYS A 379 " - pdb=" SG CYS A 432 " distance=2.14 Simple disulfide: pdb=" SG CYS A 391 " - pdb=" SG CYS A 525 " distance=2.05 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=2.04 Simple disulfide: pdb=" SG CYS A 705 " - pdb=" SG CYS B 883 " 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=2.12 Simple disulfide: pdb=" SG CYS A 840 " - pdb=" SG CYS A 851 " distance=2.03 Simple disulfide: pdb=" SG CYS A 883 " - pdb=" SG CYS C 705 " distance=2.03 Simple disulfide: pdb=" SG CYS A1032 " - pdb=" SG CYS A1043 " distance=2.02 Simple disulfide: pdb=" SG CYS A1082 " - pdb=" SG CYS A1126 " distance=2.02 Simple disulfide: pdb=" SG CYS B 15 " - pdb=" SG CYS B 136 " distance=2.04 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=2.02 Simple disulfide: pdb=" SG CYS B 336 " - pdb=" SG CYS B 361 " distance=2.08 Simple disulfide: pdb=" SG CYS B 379 " - pdb=" SG CYS B 432 " distance=2.14 Simple disulfide: pdb=" SG CYS B 391 " - pdb=" SG CYS B 525 " distance=2.05 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=2.04 Simple disulfide: pdb=" SG CYS B 705 " - pdb=" SG CYS C 883 " 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=2.12 Simple disulfide: pdb=" SG CYS B 840 " - pdb=" SG CYS B 851 " distance=2.03 Simple disulfide: pdb=" SG CYS B1032 " - pdb=" SG CYS B1043 " distance=2.02 Simple disulfide: pdb=" SG CYS B1082 " - pdb=" SG CYS B1126 " distance=2.01 Simple disulfide: pdb=" SG CYS C 15 " - pdb=" SG CYS C 136 " distance=2.04 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=2.02 Simple disulfide: pdb=" SG CYS C 336 " - pdb=" SG CYS C 361 " distance=2.08 Simple disulfide: pdb=" SG CYS C 379 " - pdb=" SG CYS C 432 " distance=2.14 Simple disulfide: pdb=" SG CYS C 391 " - pdb=" SG CYS C 525 " distance=2.05 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=2.02 Simple disulfide: pdb=" SG CYS C 662 " - pdb=" SG CYS C 671 " distance=2.04 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=2.12 Simple disulfide: pdb=" SG CYS C 840 " - pdb=" SG CYS C 851 " distance=2.03 Simple disulfide: pdb=" SG CYS C1032 " - pdb=" SG CYS C1043 " distance=2.02 Simple disulfide: pdb=" SG CYS C1082 " - pdb=" SG CYS C1126 " distance=2.02 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 D 1 " - " NAG D 2 " " NAG E 1 " - " NAG E 2 " " NAG F 1 " - " NAG F 2 " " 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-ASN " NAG A1301 " - " ASN A 122 " " NAG A1302 " - " ASN A 282 " " NAG A1303 " - " ASN A 616 " " NAG A1304 " - " ASN A 343 " " NAG A1305 " - " ASN A 331 " " NAG A1306 " - " ASN A 709 " " NAG A1307 " - " ASN A 17 " " NAG A1308 " - " ASN A 61 " " NAG A1309 " - " ASN A 149 " " NAG A1310 " - " ASN A 165 " " NAG B1301 " - " ASN B 122 " " NAG B1302 " - " ASN B 282 " " NAG B1303 " - " ASN B 616 " " NAG B1304 " - " ASN B 343 " " NAG B1305 " - " ASN B 331 " " NAG B1306 " - " ASN B 709 " " NAG B1307 " - " ASN B 17 " " NAG B1308 " - " ASN B 61 " " NAG B1309 " - " ASN B 149 " " NAG B1310 " - " ASN B 165 " " NAG C1301 " - " ASN C 122 " " NAG C1302 " - " ASN C 282 " " NAG C1303 " - " ASN C 616 " " NAG C1304 " - " ASN C 343 " " NAG C1305 " - " ASN C 331 " " NAG C1306 " - " ASN C 709 " " NAG C1307 " - " ASN C 17 " " NAG C1308 " - " ASN C 61 " " NAG C1309 " - " ASN C 149 " " NAG C1310 " - " ASN C 165 " " NAG D 1 " - " ASN A 234 " " NAG E 1 " - " ASN A 717 " " NAG F 1 " - " ASN A 801 " " NAG G 1 " - " ASN A1098 " " NAG H 1 " - " ASN B 234 " " NAG I 1 " - " ASN C 234 " " NAG J 1 " - " ASN B 717 " " NAG K 1 " - " ASN C 717 " " NAG L 1 " - " ASN B 801 " " NAG M 1 " - " ASN C 801 " " NAG N 1 " - " ASN B1098 " " NAG O 1 " - " ASN C1098 " Time building additional restraints: 10.27 Conformation dependent library (CDL) restraints added in 4.6 seconds 6528 Ramachandran restraints generated. 3264 Oldfield, 0 Emsley, 3264 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 6162 Finding SS restraints... Secondary structure from input PDB file: 78 helices and 54 sheets defined 26.1% alpha, 28.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 3.51 Creating SS restraints... Processing helix chain 'A' and resid 147 through 150 Processing helix chain 'A' and resid 294 through 303 Processing helix chain 'A' and resid 337 through 343 Processing helix chain 'A' and resid 349 through 353 removed outlier: 3.643A pdb=" N TRP A 353 " --> pdb=" O VAL A 350 " (cutoff:3.500A) Processing helix chain 'A' and resid 364 through 369 removed outlier: 3.546A pdb=" N VAL A 367 " --> pdb=" O ASP A 364 " (cutoff:3.500A) Processing helix chain 'A' and resid 383 through 389 removed outlier: 4.769A pdb=" N ASN A 388 " --> pdb=" O THR A 385 " (cutoff:3.500A) Processing helix chain 'A' and resid 405 through 410 removed outlier: 4.764A 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 502 through 505 Processing helix chain 'A' and resid 737 through 744 Processing helix chain 'A' and resid 746 through 754 Processing helix chain 'A' and resid 757 through 783 Processing helix chain 'A' and resid 816 through 826 Processing helix chain 'A' and resid 836 through 843 Processing helix chain 'A' and resid 848 through 855 Processing helix chain 'A' and resid 866 through 885 Processing helix chain 'A' and resid 886 through 891 Processing helix chain 'A' and resid 897 through 908 Processing helix chain 'A' and resid 913 through 919 Processing helix chain 'A' and resid 919 through 941 Processing helix chain 'A' and resid 942 through 944 No H-bonds generated for 'chain 'A' and resid 942 through 944' Processing helix chain 'A' and resid 945 through 965 removed outlier: 3.947A pdb=" N VAL A 951 " --> pdb=" O LYS A 947 " (cutoff:3.500A) Processing helix chain 'A' and resid 966 through 968 No H-bonds generated for 'chain 'A' and resid 966 through 968' Processing helix chain 'A' and resid 976 through 984 Processing helix chain 'A' and resid 985 through 1033 removed outlier: 3.958A 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 147 through 150 Processing helix chain 'B' and resid 294 through 303 Processing helix chain 'B' and resid 337 through 343 Processing helix chain 'B' and resid 349 through 353 removed outlier: 3.643A pdb=" N TRP B 353 " --> pdb=" O VAL B 350 " (cutoff:3.500A) Processing helix chain 'B' and resid 364 through 369 removed outlier: 3.545A pdb=" N VAL B 367 " --> pdb=" O ASP B 364 " (cutoff:3.500A) Processing helix chain 'B' and resid 383 through 389 removed outlier: 4.769A pdb=" N ASN B 388 " --> pdb=" O THR B 385 " (cutoff:3.500A) Processing helix chain 'B' and resid 405 through 410 removed outlier: 4.765A 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 502 through 505 Processing helix chain 'B' and resid 737 through 744 Processing helix chain 'B' and resid 746 through 754 Processing helix chain 'B' and resid 757 through 783 Processing helix chain 'B' and resid 816 through 826 Processing helix chain 'B' and resid 836 through 843 Processing helix chain 'B' and resid 848 through 855 Processing helix chain 'B' and resid 866 through 885 Processing helix chain 'B' and resid 886 through 891 Processing helix chain 'B' and resid 897 through 908 Processing helix chain 'B' and resid 913 through 919 Processing helix chain 'B' and resid 919 through 941 Processing helix chain 'B' and resid 942 through 944 No H-bonds generated for 'chain 'B' and resid 942 through 944' Processing helix chain 'B' and resid 945 through 965 removed outlier: 3.947A pdb=" N VAL B 951 " --> pdb=" O LYS B 947 " (cutoff:3.500A) Processing helix chain 'B' and resid 966 through 968 No H-bonds generated for 'chain 'B' and resid 966 through 968' Processing helix chain 'B' and resid 976 through 984 Processing helix chain 'B' and resid 985 through 1033 removed outlier: 3.958A 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 147 through 150 Processing helix chain 'C' and resid 294 through 303 Processing helix chain 'C' and resid 337 through 343 Processing helix chain 'C' and resid 349 through 353 removed outlier: 3.643A pdb=" N TRP C 353 " --> pdb=" O VAL C 350 " (cutoff:3.500A) Processing helix chain 'C' and resid 364 through 369 removed outlier: 3.546A pdb=" N VAL C 367 " --> pdb=" O ASP C 364 " (cutoff:3.500A) Processing helix chain 'C' and resid 383 through 389 removed outlier: 4.769A pdb=" N ASN C 388 " --> pdb=" O THR C 385 " (cutoff:3.500A) Processing helix chain 'C' and resid 405 through 410 removed outlier: 4.764A 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 502 through 505 Processing helix chain 'C' and resid 737 through 744 Processing helix chain 'C' and resid 746 through 754 Processing helix chain 'C' and resid 757 through 783 Processing helix chain 'C' and resid 816 through 826 Processing helix chain 'C' and resid 836 through 843 Processing helix chain 'C' and resid 848 through 855 Processing helix chain 'C' and resid 866 through 885 Processing helix chain 'C' and resid 886 through 891 Processing helix chain 'C' and resid 897 through 908 Processing helix chain 'C' and resid 913 through 919 Processing helix chain 'C' and resid 919 through 941 Processing helix chain 'C' and resid 942 through 944 No H-bonds generated for 'chain 'C' and resid 942 through 944' Processing helix chain 'C' and resid 945 through 965 removed outlier: 3.947A 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 Processing helix chain 'C' and resid 985 through 1033 removed outlier: 3.958A pdb=" N VAL C 991 " --> pdb=" O PRO C 987 " (cutoff:3.500A) Processing helix chain 'C' and resid 1141 through 1147 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: 7.771A pdb=" N ASN A 61 " --> pdb=" O TYR A 269 " (cutoff:3.500A) removed outlier: 5.448A pdb=" N TYR A 269 " --> pdb=" O ASN A 61 " (cutoff:3.500A) removed outlier: 4.849A pdb=" N ASN A 188 " --> pdb=" O ILE A 210 " (cutoff:3.500A) removed outlier: 6.108A pdb=" N ILE A 210 " --> pdb=" O ASN A 188 " (cutoff:3.500A) removed outlier: 5.195A pdb=" N ARG A 190 " --> pdb=" O THR A 208 " (cutoff:3.500A) removed outlier: 7.210A pdb=" N THR A 208 " --> pdb=" O ARG A 190 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N PHE A 192 " --> pdb=" O LYS A 206 " (cutoff:3.500A) removed outlier: 7.437A pdb=" N LYS A 206 " --> pdb=" O PHE A 192 " (cutoff:3.500A) removed outlier: 5.653A pdb=" N PHE A 194 " --> pdb=" O TYR A 204 " (cutoff:3.500A) removed outlier: 7.712A pdb=" N TYR A 204 " --> pdb=" O PHE A 194 " (cutoff:3.500A) removed outlier: 5.723A pdb=" N ASN A 196 " --> pdb=" O LYS A 202 " (cutoff:3.500A) removed outlier: 7.138A pdb=" N LYS A 202 " --> pdb=" O ASN A 196 " (cutoff:3.500A) removed outlier: 5.903A pdb=" N PHE A 201 " --> pdb=" O ASP A 228 " (cutoff:3.500A) removed outlier: 4.565A pdb=" N ASP A 228 " --> pdb=" O PHE A 201 " (cutoff:3.500A) removed outlier: 6.895A pdb=" N ILE A 203 " --> pdb=" O LEU A 226 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 42 through 43 removed outlier: 3.718A pdb=" N ALA C 575 " --> pdb=" O GLY C 566 " (cutoff:3.500A) removed outlier: 5.515A pdb=" N ASP C 574 " --> pdb=" O ILE C 587 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 47 through 51 removed outlier: 6.380A pdb=" N LEU A 276 " --> pdb=" O ALA A 288 " (cutoff:3.500A) removed outlier: 4.324A pdb=" N ALA A 288 " --> pdb=" O LEU A 276 " (cutoff:3.500A) removed outlier: 6.917A pdb=" N LYS A 278 " --> pdb=" O THR A 286 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 54 through 55 Processing sheet with id=AA6, first strand: chain 'A' and resid 83 through 85 removed outlier: 6.576A pdb=" N GLY A 142 " --> pdb=" O SER A 155 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 83 through 85 removed outlier: 6.609A pdb=" N ALA A 243 " --> pdb=" O ILE A 101 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N ILE A 101 " --> pdb=" O ALA A 243 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N ARG A 102 " --> pdb=" O ASN A 121 " (cutoff:3.500A) removed outlier: 6.509A pdb=" N VAL A 126 " --> pdb=" O TYR A 170 " (cutoff:3.500A) removed outlier: 6.583A pdb=" N TYR A 170 " --> pdb=" O VAL A 126 " (cutoff:3.500A) removed outlier: 6.827A pdb=" N ILE A 128 " --> pdb=" O PHE A 168 " (cutoff:3.500A) removed outlier: 6.625A pdb=" N PHE A 168 " --> pdb=" O ILE A 128 " (cutoff:3.500A) removed outlier: 7.073A pdb=" N VAL A 130 " --> pdb=" O CYS A 166 " (cutoff:3.500A) removed outlier: 4.416A pdb=" N CYS A 166 " --> pdb=" O VAL A 130 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N SER A 162 " --> pdb=" O GLN A 134 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 311 through 314 Processing sheet with id=AA9, first strand: chain 'A' and resid 325 through 328 removed outlier: 5.514A pdb=" N ASP A 574 " --> pdb=" O ILE A 587 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ALA A 575 " --> pdb=" O GLY A 566 " (cutoff:3.500A) removed outlier: 6.975A pdb=" N PHE A 565 " --> pdb=" O PHE B 43 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 354 through 358 removed outlier: 4.249A pdb=" N VAL A 395 " --> pdb=" O ILE A 358 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 361 through 362 removed outlier: 6.472A pdb=" N CYS A 361 " --> pdb=" O CYS A 525 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 452 through 454 Processing sheet with id=AB4, first strand: chain 'A' and resid 473 through 474 Processing sheet with id=AB5, first strand: chain 'A' and resid 654 through 655 removed outlier: 6.162A pdb=" N GLU A 654 " --> pdb=" O ALA A 694 " (cutoff:3.500A) removed outlier: 8.545A pdb=" N THR A 696 " --> pdb=" O GLU A 654 " (cutoff:3.500A) removed outlier: 6.639A pdb=" N ILE A 670 " --> pdb=" O ILE A 666 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'A' and resid 701 through 702 removed outlier: 6.725A pdb=" N ALA A 701 " --> pdb=" O ILE B 788 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB6 Processing sheet with id=AB7, first strand: chain 'A' and resid 711 through 715 removed outlier: 3.563A pdb=" N ALA A1078 " --> pdb=" O PHE A1095 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N PHE A1095 " --> pdb=" O ALA A1078 " (cutoff:3.500A) removed outlier: 4.477A pdb=" N GLN A1106 " --> pdb=" O GLU A1111 " (cutoff:3.500A) removed outlier: 5.547A pdb=" N GLU A1111 " --> pdb=" O GLN A1106 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'A' and resid 718 through 728 removed outlier: 6.071A pdb=" N TYR A1067 " --> pdb=" O HIS A1048 " (cutoff:3.500A) removed outlier: 5.686A pdb=" N HIS A1048 " --> pdb=" O TYR A1067 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'A' and resid 733 through 736 removed outlier: 4.722A pdb=" N LYS A 733 " --> pdb=" O LEU A 861 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'A' and resid 787 through 788 Processing sheet with id=AC2, first strand: chain 'A' and resid 1120 through 1125 removed outlier: 4.752A pdb=" N ALA A1087 " --> pdb=" O SER A1123 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'B' and resid 27 through 30 Processing sheet with id=AC4, first strand: chain 'B' and resid 27 through 30 removed outlier: 7.771A pdb=" N ASN B 61 " --> pdb=" O TYR B 269 " (cutoff:3.500A) removed outlier: 5.448A pdb=" N TYR B 269 " --> pdb=" O ASN B 61 " (cutoff:3.500A) removed outlier: 4.849A pdb=" N ASN B 188 " --> pdb=" O ILE B 210 " (cutoff:3.500A) removed outlier: 6.108A pdb=" N ILE B 210 " --> pdb=" O ASN B 188 " (cutoff:3.500A) removed outlier: 5.195A pdb=" N ARG B 190 " --> pdb=" O THR B 208 " (cutoff:3.500A) removed outlier: 7.210A pdb=" N THR B 208 " --> pdb=" O ARG B 190 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N PHE B 192 " --> pdb=" O LYS B 206 " (cutoff:3.500A) removed outlier: 7.437A pdb=" N LYS B 206 " --> pdb=" O PHE B 192 " (cutoff:3.500A) removed outlier: 5.652A pdb=" N PHE B 194 " --> pdb=" O TYR B 204 " (cutoff:3.500A) removed outlier: 7.712A pdb=" N TYR B 204 " --> pdb=" O PHE B 194 " (cutoff:3.500A) removed outlier: 5.723A pdb=" N ASN B 196 " --> pdb=" O LYS B 202 " (cutoff:3.500A) removed outlier: 7.139A pdb=" N LYS B 202 " --> pdb=" O ASN B 196 " (cutoff:3.500A) removed outlier: 5.904A pdb=" N PHE B 201 " --> pdb=" O ASP B 228 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N ASP B 228 " --> pdb=" O PHE B 201 " (cutoff:3.500A) removed outlier: 6.895A pdb=" N ILE B 203 " --> pdb=" O LEU B 226 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'B' and resid 47 through 51 removed outlier: 6.380A pdb=" N LEU B 276 " --> pdb=" O ALA B 288 " (cutoff:3.500A) removed outlier: 4.324A pdb=" N ALA B 288 " --> pdb=" O LEU B 276 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N LYS B 278 " --> pdb=" O THR B 286 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'B' and resid 54 through 55 Processing sheet with id=AC7, first strand: chain 'B' and resid 83 through 85 removed outlier: 6.576A pdb=" N GLY B 142 " --> pdb=" O SER B 155 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'B' and resid 83 through 85 removed outlier: 6.609A pdb=" N ALA B 243 " --> pdb=" O ILE B 101 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N ILE B 101 " --> pdb=" O ALA B 243 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N ARG B 102 " --> pdb=" O ASN B 121 " (cutoff:3.500A) removed outlier: 6.509A pdb=" N VAL B 126 " --> pdb=" O TYR B 170 " (cutoff:3.500A) removed outlier: 6.583A pdb=" N TYR B 170 " --> pdb=" O VAL B 126 " (cutoff:3.500A) removed outlier: 6.826A pdb=" N ILE B 128 " --> pdb=" O PHE B 168 " (cutoff:3.500A) removed outlier: 6.625A pdb=" N PHE B 168 " --> pdb=" O ILE B 128 " (cutoff:3.500A) removed outlier: 7.074A pdb=" N VAL B 130 " --> pdb=" O CYS B 166 " (cutoff:3.500A) removed outlier: 4.416A pdb=" N CYS B 166 " --> pdb=" O VAL B 130 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N SER B 162 " --> pdb=" O GLN B 134 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'B' and resid 311 through 314 Processing sheet with id=AD1, first strand: chain 'B' and resid 325 through 328 removed outlier: 5.515A pdb=" N ASP B 574 " --> pdb=" O ILE B 587 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ALA B 575 " --> pdb=" O GLY B 566 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N PHE B 565 " --> pdb=" O PHE C 43 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'B' and resid 354 through 358 removed outlier: 4.250A pdb=" N VAL B 395 " --> pdb=" O ILE B 358 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'B' and resid 361 through 362 removed outlier: 6.471A pdb=" N CYS B 361 " --> pdb=" O CYS B 525 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'B' and resid 452 through 454 Processing sheet with id=AD5, first strand: chain 'B' and resid 473 through 474 Processing sheet with id=AD6, first strand: chain 'B' and resid 654 through 655 removed outlier: 6.162A pdb=" N GLU B 654 " --> pdb=" O ALA B 694 " (cutoff:3.500A) removed outlier: 8.545A pdb=" N THR B 696 " --> pdb=" O GLU B 654 " (cutoff:3.500A) removed outlier: 6.639A pdb=" N ILE B 670 " --> pdb=" O ILE B 666 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'B' and resid 701 through 702 removed outlier: 6.725A pdb=" N ALA B 701 " --> pdb=" O ILE C 788 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD7 Processing sheet with id=AD8, first strand: chain 'B' and resid 711 through 715 removed outlier: 3.563A pdb=" N ALA B1078 " --> pdb=" O PHE B1095 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N PHE B1095 " --> pdb=" O ALA B1078 " (cutoff:3.500A) removed outlier: 4.478A pdb=" N GLN B1106 " --> pdb=" O GLU B1111 " (cutoff:3.500A) removed outlier: 5.548A pdb=" N GLU B1111 " --> pdb=" O GLN B1106 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'B' and resid 718 through 728 removed outlier: 6.072A pdb=" N TYR B1067 " --> pdb=" O HIS B1048 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N HIS B1048 " --> pdb=" O TYR B1067 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'B' and resid 733 through 736 removed outlier: 4.722A pdb=" N LYS B 733 " --> pdb=" O LEU B 861 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'B' and resid 1120 through 1125 removed outlier: 4.752A pdb=" N ALA B1087 " --> pdb=" O SER B1123 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'C' and resid 27 through 30 Processing sheet with id=AE4, first strand: chain 'C' and resid 27 through 30 removed outlier: 7.771A pdb=" N ASN C 61 " --> pdb=" O TYR C 269 " (cutoff:3.500A) removed outlier: 5.448A pdb=" N TYR C 269 " --> pdb=" O ASN C 61 " (cutoff:3.500A) removed outlier: 4.849A pdb=" N ASN C 188 " --> pdb=" O ILE C 210 " (cutoff:3.500A) removed outlier: 6.108A pdb=" N ILE C 210 " --> pdb=" O ASN C 188 " (cutoff:3.500A) removed outlier: 5.195A pdb=" N ARG C 190 " --> pdb=" O THR C 208 " (cutoff:3.500A) removed outlier: 7.210A pdb=" N THR C 208 " --> pdb=" O ARG C 190 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N PHE C 192 " --> pdb=" O LYS C 206 " (cutoff:3.500A) removed outlier: 7.436A pdb=" N LYS C 206 " --> pdb=" O PHE C 192 " (cutoff:3.500A) removed outlier: 5.652A pdb=" N PHE C 194 " --> pdb=" O TYR C 204 " (cutoff:3.500A) removed outlier: 7.712A pdb=" N TYR C 204 " --> pdb=" O PHE C 194 " (cutoff:3.500A) removed outlier: 5.723A pdb=" N ASN C 196 " --> pdb=" O LYS C 202 " (cutoff:3.500A) removed outlier: 7.139A pdb=" N LYS C 202 " --> pdb=" O ASN C 196 " (cutoff:3.500A) removed outlier: 5.904A pdb=" N PHE C 201 " --> pdb=" O ASP C 228 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N ASP C 228 " --> pdb=" O PHE C 201 " (cutoff:3.500A) removed outlier: 6.894A pdb=" N ILE C 203 " --> pdb=" O LEU C 226 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'C' and resid 47 through 51 removed outlier: 6.380A pdb=" N LEU C 276 " --> pdb=" O ALA C 288 " (cutoff:3.500A) removed outlier: 4.323A pdb=" N ALA C 288 " --> pdb=" O LEU C 276 " (cutoff:3.500A) removed outlier: 6.917A pdb=" N LYS C 278 " --> pdb=" O THR C 286 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'C' and resid 54 through 55 Processing sheet with id=AE7, first strand: chain 'C' and resid 83 through 85 removed outlier: 6.576A pdb=" N GLY C 142 " --> pdb=" O SER C 155 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'C' and resid 83 through 85 removed outlier: 6.609A pdb=" N ALA C 243 " --> pdb=" O ILE C 101 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N ILE C 101 " --> pdb=" O ALA C 243 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N ARG C 102 " --> pdb=" O ASN C 121 " (cutoff:3.500A) removed outlier: 6.509A pdb=" N VAL C 126 " --> pdb=" O TYR C 170 " (cutoff:3.500A) removed outlier: 6.583A pdb=" N TYR C 170 " --> pdb=" O VAL C 126 " (cutoff:3.500A) removed outlier: 6.826A pdb=" N ILE C 128 " --> pdb=" O PHE C 168 " (cutoff:3.500A) removed outlier: 6.625A pdb=" N PHE C 168 " --> pdb=" O ILE C 128 " (cutoff:3.500A) removed outlier: 7.074A pdb=" N VAL C 130 " --> pdb=" O CYS C 166 " (cutoff:3.500A) removed outlier: 4.416A pdb=" N CYS C 166 " --> pdb=" O VAL C 130 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N SER C 162 " --> pdb=" O GLN C 134 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'C' and resid 311 through 314 Processing sheet with id=AF1, first strand: chain 'C' and resid 354 through 358 removed outlier: 4.250A pdb=" N VAL C 395 " --> pdb=" O ILE C 358 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'C' and resid 361 through 362 removed outlier: 6.472A pdb=" N CYS C 361 " --> pdb=" O CYS C 525 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'C' and resid 452 through 454 Processing sheet with id=AF4, first strand: chain 'C' and resid 473 through 474 Processing sheet with id=AF5, first strand: chain 'C' and resid 654 through 655 removed outlier: 6.162A pdb=" N GLU C 654 " --> pdb=" O ALA C 694 " (cutoff:3.500A) removed outlier: 8.545A pdb=" N THR C 696 " --> pdb=" O GLU C 654 " (cutoff:3.500A) removed outlier: 6.639A pdb=" N ILE C 670 " --> pdb=" O ILE C 666 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'C' and resid 711 through 715 removed outlier: 3.563A pdb=" N ALA C1078 " --> pdb=" O PHE C1095 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N PHE C1095 " --> pdb=" O ALA C1078 " (cutoff:3.500A) removed outlier: 4.478A pdb=" N GLN C1106 " --> pdb=" O GLU C1111 " (cutoff:3.500A) removed outlier: 5.547A pdb=" N GLU C1111 " --> pdb=" O GLN C1106 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'C' and resid 718 through 728 removed outlier: 6.071A pdb=" N TYR C1067 " --> pdb=" O HIS C1048 " (cutoff:3.500A) removed outlier: 5.686A pdb=" N HIS C1048 " --> pdb=" O TYR C1067 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'C' and resid 733 through 736 removed outlier: 4.722A pdb=" N LYS C 733 " --> pdb=" O LEU C 861 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'C' and resid 1120 through 1125 removed outlier: 4.753A pdb=" N ALA C1087 " --> pdb=" O SER C1123 " (cutoff:3.500A) 1125 hydrogen bonds defined for protein. 3060 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: 13.77 Time building geometry restraints manager: 11.11 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.19 - 1.33: 7134 1.33 - 1.47: 8729 1.47 - 1.61: 11074 1.61 - 1.76: 24 1.76 - 1.90: 135 Bond restraints: 27096 Sorted by residual: bond pdb=" CB ILE C 312 " pdb=" CG1 ILE C 312 " ideal model delta sigma weight residual 1.530 1.414 0.116 2.00e-02 2.50e+03 3.34e+01 bond pdb=" CB ILE A 312 " pdb=" CG1 ILE A 312 " ideal model delta sigma weight residual 1.530 1.414 0.116 2.00e-02 2.50e+03 3.34e+01 bond pdb=" CB ILE B 312 " pdb=" CG1 ILE B 312 " ideal model delta sigma weight residual 1.530 1.415 0.115 2.00e-02 2.50e+03 3.33e+01 bond pdb=" CG LEU C 916 " pdb=" CD2 LEU C 916 " ideal model delta sigma weight residual 1.521 1.363 0.158 3.30e-02 9.18e+02 2.28e+01 bond pdb=" CG LEU A 916 " pdb=" CD2 LEU A 916 " ideal model delta sigma weight residual 1.521 1.364 0.157 3.30e-02 9.18e+02 2.27e+01 ... (remaining 27091 not shown) Histogram of bond angle deviations from ideal: 96.62 - 109.33: 4884 109.33 - 122.04: 26920 122.04 - 134.75: 5066 134.75 - 147.46: 0 147.46 - 160.18: 6 Bond angle restraints: 36876 Sorted by residual: angle pdb=" C2 NAG B1305 " pdb=" N2 NAG B1305 " pdb=" C7 NAG B1305 " ideal model delta sigma weight residual 124.56 160.18 -35.62 3.00e+00 1.11e-01 1.41e+02 angle pdb=" C2 NAG C1305 " pdb=" N2 NAG C1305 " pdb=" C7 NAG C1305 " ideal model delta sigma weight residual 124.56 160.18 -35.62 3.00e+00 1.11e-01 1.41e+02 angle pdb=" C2 NAG A1305 " pdb=" N2 NAG A1305 " pdb=" C7 NAG A1305 " ideal model delta sigma weight residual 124.56 160.16 -35.60 3.00e+00 1.11e-01 1.41e+02 angle pdb=" C2 NAG E 1 " pdb=" N2 NAG E 1 " pdb=" C7 NAG E 1 " ideal model delta sigma weight residual 124.56 159.60 -35.04 3.00e+00 1.11e-01 1.36e+02 angle pdb=" C2 NAG J 1 " pdb=" N2 NAG J 1 " pdb=" C7 NAG J 1 " ideal model delta sigma weight residual 124.56 159.59 -35.03 3.00e+00 1.11e-01 1.36e+02 ... (remaining 36871 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.84: 16272 17.84 - 35.68: 408 35.68 - 53.52: 138 53.52 - 71.36: 39 71.36 - 89.20: 21 Dihedral angle restraints: 16878 sinusoidal: 7293 harmonic: 9585 Sorted by residual: dihedral pdb=" CB CYS A 883 " pdb=" SG CYS A 883 " pdb=" SG CYS C 705 " pdb=" CB CYS C 705 " ideal model delta sinusoidal sigma weight residual 93.00 140.31 -47.31 1 1.00e+01 1.00e-02 3.09e+01 dihedral pdb=" CB CYS B 705 " pdb=" SG CYS B 705 " pdb=" SG CYS C 883 " pdb=" CB CYS C 883 " ideal model delta sinusoidal sigma weight residual 93.00 140.29 -47.29 1 1.00e+01 1.00e-02 3.09e+01 dihedral pdb=" CB CYS A 705 " pdb=" SG CYS A 705 " pdb=" SG CYS B 883 " pdb=" CB CYS B 883 " ideal model delta sinusoidal sigma weight residual 93.00 140.27 -47.27 1 1.00e+01 1.00e-02 3.09e+01 ... (remaining 16875 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.100: 2981 0.100 - 0.200: 994 0.200 - 0.300: 203 0.300 - 0.400: 97 0.400 - 0.500: 42 Chirality restraints: 4317 Sorted by residual: chirality pdb=" C1 NAG D 2 " pdb=" O4 NAG D 1 " pdb=" C2 NAG D 2 " pdb=" O5 NAG D 2 " both_signs ideal model delta sigma weight residual False -2.40 -2.61 0.21 2.00e-02 2.50e+03 1.06e+02 chirality pdb=" C1 NAG H 2 " pdb=" O4 NAG H 1 " pdb=" C2 NAG H 2 " pdb=" O5 NAG H 2 " both_signs ideal model delta sigma weight residual False -2.40 -2.60 0.20 2.00e-02 2.50e+03 1.05e+02 chirality pdb=" C1 NAG I 2 " pdb=" O4 NAG I 1 " pdb=" C2 NAG I 2 " pdb=" O5 NAG I 2 " both_signs ideal model delta sigma weight residual False -2.40 -2.60 0.20 2.00e-02 2.50e+03 1.05e+02 ... (remaining 4314 not shown) Planarity restraints: 4758 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB ASN B 343 " -0.067 2.00e-02 2.50e+03 6.82e-02 5.81e+01 pdb=" CG ASN B 343 " 0.032 2.00e-02 2.50e+03 pdb=" OD1 ASN B 343 " 0.014 2.00e-02 2.50e+03 pdb=" ND2 ASN B 343 " 0.104 2.00e-02 2.50e+03 pdb=" C1 NAG B1304 " -0.082 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN C 343 " -0.067 2.00e-02 2.50e+03 6.81e-02 5.79e+01 pdb=" CG ASN C 343 " 0.032 2.00e-02 2.50e+03 pdb=" OD1 ASN C 343 " 0.014 2.00e-02 2.50e+03 pdb=" ND2 ASN C 343 " 0.103 2.00e-02 2.50e+03 pdb=" C1 NAG C1304 " -0.082 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN A 343 " -0.067 2.00e-02 2.50e+03 6.81e-02 5.79e+01 pdb=" CG ASN A 343 " 0.032 2.00e-02 2.50e+03 pdb=" OD1 ASN A 343 " 0.014 2.00e-02 2.50e+03 pdb=" ND2 ASN A 343 " 0.104 2.00e-02 2.50e+03 pdb=" C1 NAG A1304 " -0.082 2.00e-02 2.50e+03 ... (remaining 4755 not shown) Histogram of nonbonded interaction distances: 2.40 - 2.90: 10628 2.90 - 3.40: 23782 3.40 - 3.90: 44848 3.90 - 4.40: 52395 4.40 - 4.90: 85830 Nonbonded interactions: 217483 Sorted by model distance: nonbonded pdb=" OE1 GLU A 340 " pdb=" NZ LYS A 356 " model vdw 2.402 2.520 nonbonded pdb=" OE1 GLU C 340 " pdb=" NZ LYS C 356 " model vdw 2.402 2.520 nonbonded pdb=" OE1 GLU B 340 " pdb=" NZ LYS B 356 " model vdw 2.402 2.520 nonbonded pdb=" N ASP A1084 " pdb=" OD1 ASP A1084 " model vdw 2.436 2.520 nonbonded pdb=" N ASP C1084 " pdb=" OD1 ASP C1084 " model vdw 2.436 2.520 ... (remaining 217478 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' selection = 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' } 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: 8.070 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: 20.550 Check model and map are aligned: 0.360 Set scattering table: 0.210 Process input model: 73.700 Find NCS groups from input model: 1.630 Set up NCS constraints: 0.290 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:14.060 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 118.900 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7946 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 : 0.021 0.158 27096 Z= 1.355 Angle : 1.779 35.616 36876 Z= 1.171 Chirality : 0.117 0.500 4317 Planarity : 0.008 0.046 4716 Dihedral : 10.143 89.199 10572 Min Nonbonded Distance : 2.402 Molprobity Statistics. All-atom Clashscore : 0.79 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.03 % Favored : 96.97 % Rotamer: Outliers : 0.00 % Allowed : 0.63 % Favored : 99.37 % 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: 3264 helix: 0.29 (0.17), residues: 729 sheet: 1.30 (0.19), residues: 717 loop : 0.15 (0.14), residues: 1818 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.007 TRP A 886 HIS 0.011 0.002 HIS C1048 PHE 0.033 0.005 PHE B 58 TYR 0.065 0.008 TYR A 837 ARG 0.007 0.001 ARG B 509 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6528 Ramachandran restraints generated. 3264 Oldfield, 0 Emsley, 3264 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6528 Ramachandran restraints generated. 3264 Oldfield, 0 Emsley, 3264 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 383 residues out of total 2877 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 383 time to evaluate : 2.962 Fit side-chains REVERT: A 505 TYR cc_start: 0.7778 (m-80) cc_final: 0.7078 (t80) REVERT: A 740 MET cc_start: 0.8508 (mmm) cc_final: 0.8298 (mmm) REVERT: A 869 MET cc_start: 0.8716 (mtt) cc_final: 0.8420 (mtt) REVERT: B 505 TYR cc_start: 0.7981 (m-80) cc_final: 0.7214 (t80) REVERT: B 759 PHE cc_start: 0.7095 (t80) cc_final: 0.6876 (t80) REVERT: B 869 MET cc_start: 0.8744 (mtt) cc_final: 0.8540 (mtm) REVERT: C 484 GLU cc_start: 0.7609 (mt-10) cc_final: 0.7367 (tm-30) REVERT: C 505 TYR cc_start: 0.7988 (m-80) cc_final: 0.7283 (t80) outliers start: 0 outliers final: 0 residues processed: 383 average time/residue: 1.7117 time to fit residues: 739.6119 Evaluate side-chains 140 residues out of total 2877 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 140 time to evaluate : 3.053 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 327 random chunks: chunk 276 optimal weight: 0.6980 chunk 247 optimal weight: 0.9980 chunk 137 optimal weight: 0.8980 chunk 84 optimal weight: 0.8980 chunk 167 optimal weight: 0.8980 chunk 132 optimal weight: 0.7980 chunk 256 optimal weight: 1.9990 chunk 99 optimal weight: 0.8980 chunk 155 optimal weight: 0.9980 chunk 190 optimal weight: 5.9990 chunk 296 optimal weight: 1.9990 overall best weight: 0.8380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 115 GLN A 207 HIS A 388 ASN A 519 HIS A 914 ASN A 957 GLN A1010 GLN A1074 ASN A1119 ASN B 115 GLN B 207 HIS B 519 HIS B 641 ASN B 914 ASN B 957 GLN B1142 GLN C 115 GLN C 207 HIS C 370 ASN C 388 ASN C 606 ASN C 641 ASN C 914 ASN C 957 GLN C1074 ASN C1119 ASN Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7968 moved from start: 0.2106 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.064 27096 Z= 0.259 Angle : 0.671 9.745 36876 Z= 0.363 Chirality : 0.048 0.220 4317 Planarity : 0.004 0.039 4716 Dihedral : 5.914 49.287 4671 Min Nonbonded Distance : 2.154 Molprobity Statistics. All-atom Clashscore : 4.16 Ramachandran Plot: Outliers : 0.09 % Allowed : 2.70 % Favored : 97.21 % Rotamer: Outliers : 2.47 % Allowed : 6.29 % Favored : 91.24 % 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: 0.61 (0.14), residues: 3264 helix: 1.69 (0.20), residues: 759 sheet: 1.16 (0.19), residues: 687 loop : -0.45 (0.13), residues: 1818 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A 152 HIS 0.010 0.002 HIS A 519 PHE 0.018 0.002 PHE B 497 TYR 0.027 0.002 TYR B 495 ARG 0.007 0.001 ARG C 78 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6528 Ramachandran restraints generated. 3264 Oldfield, 0 Emsley, 3264 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6528 Ramachandran restraints generated. 3264 Oldfield, 0 Emsley, 3264 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 258 residues out of total 2877 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 71 poor density : 187 time to evaluate : 2.957 Fit side-chains REVERT: A 309 GLU cc_start: 0.7766 (OUTLIER) cc_final: 0.7259 (mt-10) REVERT: A 505 TYR cc_start: 0.7964 (m-80) cc_final: 0.7192 (t80) REVERT: A 827 THR cc_start: 0.8501 (m) cc_final: 0.8148 (p) REVERT: A 869 MET cc_start: 0.8591 (mtt) cc_final: 0.8218 (mtp) REVERT: A 1092 GLU cc_start: 0.7676 (OUTLIER) cc_final: 0.7403 (mt-10) REVERT: B 309 GLU cc_start: 0.7782 (OUTLIER) cc_final: 0.7202 (mt-10) REVERT: B 462 LYS cc_start: 0.8885 (OUTLIER) cc_final: 0.8148 (mppt) REVERT: B 505 TYR cc_start: 0.8036 (m-80) cc_final: 0.7245 (t80) REVERT: B 646 ARG cc_start: 0.8385 (OUTLIER) cc_final: 0.7997 (mmm-85) REVERT: C 309 GLU cc_start: 0.7717 (OUTLIER) cc_final: 0.7179 (mp0) REVERT: C 505 TYR cc_start: 0.8048 (m-80) cc_final: 0.7302 (t80) outliers start: 71 outliers final: 23 residues processed: 233 average time/residue: 1.2859 time to fit residues: 355.7060 Evaluate side-chains 155 residues out of total 2877 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 29 poor density : 126 time to evaluate : 2.950 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 309 GLU Chi-restraints excluded: chain A residue 346 ARG Chi-restraints excluded: chain A residue 503 VAL Chi-restraints excluded: chain A residue 605 SER Chi-restraints excluded: chain A residue 645 THR Chi-restraints excluded: chain A residue 738 CYS Chi-restraints excluded: chain A residue 795 LYS Chi-restraints excluded: chain A residue 1092 GLU Chi-restraints excluded: chain A residue 1128 VAL Chi-restraints excluded: chain B residue 309 GLU Chi-restraints excluded: chain B residue 326 ILE Chi-restraints excluded: chain B residue 335 LEU Chi-restraints excluded: chain B residue 462 LYS Chi-restraints excluded: chain B residue 503 VAL Chi-restraints excluded: chain B residue 599 THR Chi-restraints excluded: chain B residue 605 SER Chi-restraints excluded: chain B residue 645 THR Chi-restraints excluded: chain B residue 646 ARG Chi-restraints excluded: chain B residue 795 LYS Chi-restraints excluded: chain B residue 957 GLN Chi-restraints excluded: chain B residue 1096 VAL Chi-restraints excluded: chain B residue 1128 VAL Chi-restraints excluded: chain C residue 309 GLU Chi-restraints excluded: chain C residue 503 VAL Chi-restraints excluded: chain C residue 605 SER Chi-restraints excluded: chain C residue 645 THR Chi-restraints excluded: chain C residue 795 LYS Chi-restraints excluded: chain C residue 1096 VAL Chi-restraints excluded: chain C residue 1128 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 327 random chunks: chunk 165 optimal weight: 0.8980 chunk 92 optimal weight: 2.9990 chunk 247 optimal weight: 0.3980 chunk 202 optimal weight: 2.9990 chunk 81 optimal weight: 0.0670 chunk 297 optimal weight: 0.0980 chunk 321 optimal weight: 3.9990 chunk 264 optimal weight: 0.0770 chunk 295 optimal weight: 5.9990 chunk 101 optimal weight: 2.9990 chunk 238 optimal weight: 0.6980 overall best weight: 0.2676 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 481 ASN A 519 HIS A 957 GLN A1002 GLN A1119 ASN A1142 GLN B 370 ASN B 481 ASN B 519 HIS B 606 ASN B1002 GLN C 957 GLN C1002 GLN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7935 moved from start: 0.2692 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.046 27096 Z= 0.152 Angle : 0.540 10.620 36876 Z= 0.289 Chirality : 0.045 0.254 4317 Planarity : 0.004 0.050 4716 Dihedral : 5.385 56.939 4671 Min Nonbonded Distance : 2.142 Molprobity Statistics. All-atom Clashscore : 4.02 Ramachandran Plot: Outliers : 0.09 % Allowed : 2.82 % Favored : 97.09 % Rotamer: Outliers : 2.16 % Allowed : 7.30 % Favored : 90.55 % 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: 0.59 (0.14), residues: 3264 helix: 1.83 (0.19), residues: 771 sheet: 0.95 (0.20), residues: 669 loop : -0.45 (0.13), residues: 1824 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP B 152 HIS 0.007 0.001 HIS B 519 PHE 0.012 0.001 PHE A 927 TYR 0.018 0.001 TYR B1067 ARG 0.005 0.000 ARG C 78 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6528 Ramachandran restraints generated. 3264 Oldfield, 0 Emsley, 3264 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6528 Ramachandran restraints generated. 3264 Oldfield, 0 Emsley, 3264 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 220 residues out of total 2877 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 62 poor density : 158 time to evaluate : 3.220 Fit side-chains REVERT: A 177 MET cc_start: 0.7042 (ttt) cc_final: 0.6773 (ttp) REVERT: A 309 GLU cc_start: 0.7760 (OUTLIER) cc_final: 0.7223 (mt-10) REVERT: A 505 TYR cc_start: 0.7959 (m-80) cc_final: 0.7205 (t80) REVERT: A 827 THR cc_start: 0.8483 (m) cc_final: 0.8281 (p) REVERT: A 869 MET cc_start: 0.8493 (mtt) cc_final: 0.8107 (mtt) REVERT: A 1002 GLN cc_start: 0.8046 (OUTLIER) cc_final: 0.7836 (tm-30) REVERT: A 1029 MET cc_start: 0.8465 (OUTLIER) cc_final: 0.7829 (tpp) REVERT: B 309 GLU cc_start: 0.7778 (OUTLIER) cc_final: 0.7160 (mp0) REVERT: B 505 TYR cc_start: 0.7957 (m-80) cc_final: 0.7291 (t80) REVERT: B 516 GLU cc_start: 0.7961 (OUTLIER) cc_final: 0.7708 (mt-10) REVERT: B 646 ARG cc_start: 0.8332 (OUTLIER) cc_final: 0.7919 (mmm-85) REVERT: B 827 THR cc_start: 0.8450 (m) cc_final: 0.8196 (p) REVERT: B 1019 ARG cc_start: 0.8410 (ttp-110) cc_final: 0.7943 (ttp-110) REVERT: B 1074 ASN cc_start: 0.8222 (OUTLIER) cc_final: 0.7905 (m-40) REVERT: C 309 GLU cc_start: 0.7714 (OUTLIER) cc_final: 0.7131 (mp0) REVERT: C 505 TYR cc_start: 0.8037 (m-80) cc_final: 0.7350 (t80) REVERT: C 690 GLN cc_start: 0.8153 (OUTLIER) cc_final: 0.7658 (mt0) REVERT: C 827 THR cc_start: 0.8507 (m) cc_final: 0.8272 (p) outliers start: 62 outliers final: 18 residues processed: 200 average time/residue: 1.1835 time to fit residues: 285.3241 Evaluate side-chains 145 residues out of total 2877 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 27 poor density : 118 time to evaluate : 2.788 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 309 GLU Chi-restraints excluded: chain A residue 326 ILE Chi-restraints excluded: chain A residue 346 ARG Chi-restraints excluded: chain A residue 645 THR Chi-restraints excluded: chain A residue 738 CYS Chi-restraints excluded: chain A residue 1002 GLN Chi-restraints excluded: chain A residue 1029 MET Chi-restraints excluded: chain B residue 176 LEU Chi-restraints excluded: chain B residue 309 GLU Chi-restraints excluded: chain B residue 326 ILE Chi-restraints excluded: chain B residue 478 THR Chi-restraints excluded: chain B residue 516 GLU Chi-restraints excluded: chain B residue 599 THR Chi-restraints excluded: chain B residue 645 THR Chi-restraints excluded: chain B residue 646 ARG Chi-restraints excluded: chain B residue 658 ASN Chi-restraints excluded: chain B residue 738 CYS Chi-restraints excluded: chain B residue 1002 GLN Chi-restraints excluded: chain B residue 1074 ASN Chi-restraints excluded: chain B residue 1096 VAL Chi-restraints excluded: chain B residue 1118 ASP Chi-restraints excluded: chain C residue 309 GLU Chi-restraints excluded: chain C residue 478 THR Chi-restraints excluded: chain C residue 645 THR Chi-restraints excluded: chain C residue 690 GLN Chi-restraints excluded: chain C residue 828 LEU Chi-restraints excluded: chain C residue 1096 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 327 random chunks: chunk 293 optimal weight: 2.9990 chunk 223 optimal weight: 2.9990 chunk 154 optimal weight: 4.9990 chunk 32 optimal weight: 2.9990 chunk 141 optimal weight: 0.7980 chunk 199 optimal weight: 3.9990 chunk 298 optimal weight: 3.9990 chunk 316 optimal weight: 0.7980 chunk 155 optimal weight: 2.9990 chunk 282 optimal weight: 2.9990 chunk 85 optimal weight: 1.9990 overall best weight: 1.9186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 125 ASN A 644 GLN A 655 HIS A 957 GLN A1002 GLN A1119 ASN A1135 ASN A1142 GLN B 370 ASN B 644 GLN B 655 HIS B1002 GLN B1142 GLN ** C 613 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 644 GLN C 655 HIS C 957 GLN C1119 ASN C1135 ASN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8047 moved from start: 0.2890 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.078 27096 Z= 0.398 Angle : 0.645 12.773 36876 Z= 0.339 Chirality : 0.049 0.231 4317 Planarity : 0.005 0.045 4716 Dihedral : 5.629 56.185 4671 Min Nonbonded Distance : 2.128 Molprobity Statistics. All-atom Clashscore : 4.19 Ramachandran Plot: Outliers : 0.09 % Allowed : 3.09 % Favored : 96.81 % Rotamer: Outliers : 2.78 % Allowed : 7.61 % Favored : 89.61 % 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: 0.23 (0.14), residues: 3264 helix: 1.67 (0.19), residues: 750 sheet: 0.74 (0.19), residues: 687 loop : -0.75 (0.13), residues: 1827 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP A 886 HIS 0.008 0.002 HIS B1058 PHE 0.019 0.002 PHE A 133 TYR 0.023 0.002 TYR A 495 ARG 0.004 0.001 ARG A 357 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6528 Ramachandran restraints generated. 3264 Oldfield, 0 Emsley, 3264 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6528 Ramachandran restraints generated. 3264 Oldfield, 0 Emsley, 3264 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 225 residues out of total 2877 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 80 poor density : 145 time to evaluate : 3.433 Fit side-chains REVERT: A 177 MET cc_start: 0.7306 (ttt) cc_final: 0.7056 (ttp) REVERT: A 214 ARG cc_start: 0.7849 (OUTLIER) cc_final: 0.7171 (mmp-170) REVERT: A 505 TYR cc_start: 0.8111 (m-80) cc_final: 0.7147 (t80) REVERT: A 646 ARG cc_start: 0.8374 (OUTLIER) cc_final: 0.8129 (mtp85) REVERT: A 869 MET cc_start: 0.8675 (mtt) cc_final: 0.8431 (mtt) REVERT: B 505 TYR cc_start: 0.7956 (m-80) cc_final: 0.7144 (t80) REVERT: B 646 ARG cc_start: 0.8404 (OUTLIER) cc_final: 0.7970 (mtp85) REVERT: B 762 GLN cc_start: 0.7631 (OUTLIER) cc_final: 0.7418 (mt0) REVERT: B 957 GLN cc_start: 0.7888 (OUTLIER) cc_final: 0.7261 (tm-30) REVERT: C 406 GLU cc_start: 0.8968 (OUTLIER) cc_final: 0.8566 (mt-10) REVERT: C 505 TYR cc_start: 0.8184 (m-80) cc_final: 0.7370 (t80) REVERT: C 690 GLN cc_start: 0.8349 (OUTLIER) cc_final: 0.7839 (mt0) REVERT: C 979 ASP cc_start: 0.7942 (m-30) cc_final: 0.7538 (t0) outliers start: 80 outliers final: 30 residues processed: 193 average time/residue: 1.2108 time to fit residues: 278.5078 Evaluate side-chains 162 residues out of total 2877 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 37 poor density : 125 time to evaluate : 3.167 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 214 ARG Chi-restraints excluded: chain A residue 326 ILE Chi-restraints excluded: chain A residue 346 ARG Chi-restraints excluded: chain A residue 503 VAL Chi-restraints excluded: chain A residue 605 SER Chi-restraints excluded: chain A residue 645 THR Chi-restraints excluded: chain A residue 646 ARG Chi-restraints excluded: chain A residue 658 ASN Chi-restraints excluded: chain A residue 731 MET Chi-restraints excluded: chain A residue 828 LEU Chi-restraints excluded: chain A residue 1128 VAL Chi-restraints excluded: chain B residue 62 VAL Chi-restraints excluded: chain B residue 176 LEU Chi-restraints excluded: chain B residue 326 ILE Chi-restraints excluded: chain B residue 599 THR Chi-restraints excluded: chain B residue 605 SER Chi-restraints excluded: chain B residue 645 THR Chi-restraints excluded: chain B residue 646 ARG Chi-restraints excluded: chain B residue 658 ASN Chi-restraints excluded: chain B residue 762 GLN Chi-restraints excluded: chain B residue 844 ILE Chi-restraints excluded: chain B residue 957 GLN Chi-restraints excluded: chain B residue 964 LYS Chi-restraints excluded: chain B residue 1092 GLU Chi-restraints excluded: chain B residue 1096 VAL Chi-restraints excluded: chain C residue 62 VAL Chi-restraints excluded: chain C residue 406 GLU Chi-restraints excluded: chain C residue 503 VAL Chi-restraints excluded: chain C residue 605 SER Chi-restraints excluded: chain C residue 645 THR Chi-restraints excluded: chain C residue 658 ASN Chi-restraints excluded: chain C residue 690 GLN Chi-restraints excluded: chain C residue 828 LEU Chi-restraints excluded: chain C residue 1096 VAL Chi-restraints excluded: chain C residue 1111 GLU Chi-restraints excluded: chain C residue 1128 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 327 random chunks: chunk 263 optimal weight: 4.9990 chunk 179 optimal weight: 2.9990 chunk 4 optimal weight: 2.9990 chunk 235 optimal weight: 1.9990 chunk 130 optimal weight: 1.9990 chunk 269 optimal weight: 2.9990 chunk 218 optimal weight: 7.9990 chunk 0 optimal weight: 7.9990 chunk 161 optimal weight: 4.9990 chunk 283 optimal weight: 3.9990 chunk 79 optimal weight: 2.9990 overall best weight: 2.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 370 ASN A 481 ASN ** A 644 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 957 GLN A1142 GLN B 125 ASN B 606 ASN B1135 ASN C 125 ASN ** C 613 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 957 GLN ** C1119 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8091 moved from start: 0.3190 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.089 27096 Z= 0.510 Angle : 0.692 14.456 36876 Z= 0.364 Chirality : 0.051 0.226 4317 Planarity : 0.005 0.048 4716 Dihedral : 5.992 56.845 4671 Min Nonbonded Distance : 2.107 Molprobity Statistics. All-atom Clashscore : 4.84 Ramachandran Plot: Outliers : 0.09 % Allowed : 4.11 % Favored : 95.80 % Rotamer: Outliers : 2.85 % Allowed : 8.34 % Favored : 88.81 % 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: -0.21 (0.14), residues: 3264 helix: 1.40 (0.19), residues: 768 sheet: 0.57 (0.19), residues: 678 loop : -1.14 (0.13), residues: 1818 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP C 886 HIS 0.008 0.002 HIS A1058 PHE 0.021 0.002 PHE A 275 TYR 0.024 0.002 TYR A 495 ARG 0.005 0.001 ARG A1000 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6528 Ramachandran restraints generated. 3264 Oldfield, 0 Emsley, 3264 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6528 Ramachandran restraints generated. 3264 Oldfield, 0 Emsley, 3264 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 220 residues out of total 2877 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 82 poor density : 138 time to evaluate : 3.065 Fit side-chains REVERT: A 214 ARG cc_start: 0.7901 (OUTLIER) cc_final: 0.7101 (mmp-170) REVERT: A 309 GLU cc_start: 0.7917 (OUTLIER) cc_final: 0.7370 (mt-10) REVERT: A 503 VAL cc_start: 0.9058 (OUTLIER) cc_final: 0.8792 (p) REVERT: A 505 TYR cc_start: 0.8069 (m-80) cc_final: 0.7053 (t80) REVERT: A 646 ARG cc_start: 0.8373 (OUTLIER) cc_final: 0.8153 (mtp85) REVERT: A 869 MET cc_start: 0.8717 (mtt) cc_final: 0.8430 (mtt) REVERT: B 214 ARG cc_start: 0.8060 (mmp80) cc_final: 0.7857 (tpm-80) REVERT: B 505 TYR cc_start: 0.8052 (m-80) cc_final: 0.7206 (t80) REVERT: B 646 ARG cc_start: 0.8412 (OUTLIER) cc_final: 0.7907 (mtp85) REVERT: B 762 GLN cc_start: 0.7587 (OUTLIER) cc_final: 0.7382 (mt0) REVERT: B 957 GLN cc_start: 0.7931 (OUTLIER) cc_final: 0.7343 (tm-30) REVERT: C 177 MET cc_start: 0.7280 (OUTLIER) cc_final: 0.6983 (ttt) REVERT: C 309 GLU cc_start: 0.7866 (OUTLIER) cc_final: 0.7287 (mp0) REVERT: C 503 VAL cc_start: 0.9083 (OUTLIER) cc_final: 0.8780 (p) REVERT: C 505 TYR cc_start: 0.8203 (m-80) cc_final: 0.7240 (t80) REVERT: C 646 ARG cc_start: 0.8533 (OUTLIER) cc_final: 0.8305 (mtp85) REVERT: C 690 GLN cc_start: 0.8396 (OUTLIER) cc_final: 0.7858 (mt0) REVERT: C 979 ASP cc_start: 0.7959 (m-30) cc_final: 0.7628 (t0) outliers start: 82 outliers final: 43 residues processed: 194 average time/residue: 1.3654 time to fit residues: 313.2529 Evaluate side-chains 175 residues out of total 2877 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 55 poor density : 120 time to evaluate : 3.208 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 40 ASP Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 88 ASP Chi-restraints excluded: chain A residue 214 ARG Chi-restraints excluded: chain A residue 309 GLU Chi-restraints excluded: chain A residue 326 ILE Chi-restraints excluded: chain A residue 346 ARG Chi-restraints excluded: chain A residue 503 VAL Chi-restraints excluded: chain A residue 599 THR Chi-restraints excluded: chain A residue 605 SER Chi-restraints excluded: chain A residue 645 THR Chi-restraints excluded: chain A residue 646 ARG Chi-restraints excluded: chain A residue 658 ASN Chi-restraints excluded: chain A residue 731 MET Chi-restraints excluded: chain A residue 778 THR Chi-restraints excluded: chain A residue 827 THR Chi-restraints excluded: chain A residue 828 LEU Chi-restraints excluded: chain A residue 1092 GLU Chi-restraints excluded: chain A residue 1128 VAL Chi-restraints excluded: chain B residue 62 VAL Chi-restraints excluded: chain B residue 176 LEU Chi-restraints excluded: chain B residue 326 ILE Chi-restraints excluded: chain B residue 335 LEU Chi-restraints excluded: chain B residue 389 ASP Chi-restraints excluded: chain B residue 493 GLN Chi-restraints excluded: chain B residue 599 THR Chi-restraints excluded: chain B residue 605 SER Chi-restraints excluded: chain B residue 645 THR Chi-restraints excluded: chain B residue 646 ARG Chi-restraints excluded: chain B residue 658 ASN Chi-restraints excluded: chain B residue 762 GLN Chi-restraints excluded: chain B residue 763 LEU Chi-restraints excluded: chain B residue 778 THR Chi-restraints excluded: chain B residue 827 THR Chi-restraints excluded: chain B residue 957 GLN Chi-restraints excluded: chain B residue 1092 GLU Chi-restraints excluded: chain B residue 1096 VAL Chi-restraints excluded: chain C residue 62 VAL Chi-restraints excluded: chain C residue 76 THR Chi-restraints excluded: chain C residue 120 VAL Chi-restraints excluded: chain C residue 177 MET Chi-restraints excluded: chain C residue 309 GLU Chi-restraints excluded: chain C residue 389 ASP Chi-restraints excluded: chain C residue 503 VAL Chi-restraints excluded: chain C residue 605 SER Chi-restraints excluded: chain C residue 645 THR Chi-restraints excluded: chain C residue 646 ARG Chi-restraints excluded: chain C residue 658 ASN Chi-restraints excluded: chain C residue 690 GLN Chi-restraints excluded: chain C residue 778 THR Chi-restraints excluded: chain C residue 827 THR Chi-restraints excluded: chain C residue 828 LEU Chi-restraints excluded: chain C residue 1096 VAL Chi-restraints excluded: chain C residue 1111 GLU Chi-restraints excluded: chain C residue 1128 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 327 random chunks: chunk 106 optimal weight: 0.8980 chunk 284 optimal weight: 0.5980 chunk 62 optimal weight: 0.9980 chunk 185 optimal weight: 1.9990 chunk 78 optimal weight: 4.9990 chunk 316 optimal weight: 1.9990 chunk 262 optimal weight: 3.9990 chunk 146 optimal weight: 0.5980 chunk 26 optimal weight: 4.9990 chunk 104 optimal weight: 0.9980 chunk 166 optimal weight: 2.9990 overall best weight: 0.8180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 957 GLN A1119 ASN A1142 GLN B 606 ASN ** C 613 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 762 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 957 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8043 moved from start: 0.3337 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.065 27096 Z= 0.222 Angle : 0.568 13.869 36876 Z= 0.298 Chirality : 0.045 0.192 4317 Planarity : 0.004 0.042 4716 Dihedral : 5.528 54.637 4671 Min Nonbonded Distance : 2.161 Molprobity Statistics. All-atom Clashscore : 4.65 Ramachandran Plot: Outliers : 0.09 % Allowed : 3.43 % Favored : 96.48 % Rotamer: Outliers : 2.09 % Allowed : 9.04 % Favored : 88.88 % 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: 0.00 (0.14), residues: 3264 helix: 1.73 (0.19), residues: 747 sheet: 0.65 (0.20), residues: 663 loop : -1.01 (0.13), residues: 1854 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP C 436 HIS 0.004 0.001 HIS B 519 PHE 0.012 0.001 PHE C 133 TYR 0.017 0.001 TYR C1067 ARG 0.003 0.000 ARG A 357 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6528 Ramachandran restraints generated. 3264 Oldfield, 0 Emsley, 3264 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6528 Ramachandran restraints generated. 3264 Oldfield, 0 Emsley, 3264 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 198 residues out of total 2877 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 60 poor density : 138 time to evaluate : 3.050 Fit side-chains REVERT: A 214 ARG cc_start: 0.7811 (OUTLIER) cc_final: 0.7027 (mmp-170) REVERT: A 309 GLU cc_start: 0.7870 (OUTLIER) cc_final: 0.7356 (mt-10) REVERT: A 505 TYR cc_start: 0.7894 (m-80) cc_final: 0.7084 (t80) REVERT: A 646 ARG cc_start: 0.8346 (OUTLIER) cc_final: 0.8124 (mtp85) REVERT: A 869 MET cc_start: 0.8724 (mtt) cc_final: 0.8439 (mtt) REVERT: A 979 ASP cc_start: 0.7788 (m-30) cc_final: 0.7546 (t70) REVERT: B 505 TYR cc_start: 0.8027 (m-80) cc_final: 0.7204 (t80) REVERT: B 646 ARG cc_start: 0.8326 (OUTLIER) cc_final: 0.7851 (mtp85) REVERT: B 957 GLN cc_start: 0.8009 (OUTLIER) cc_final: 0.7415 (tm-30) REVERT: B 979 ASP cc_start: 0.8008 (m-30) cc_final: 0.7611 (t0) REVERT: C 177 MET cc_start: 0.7274 (ttt) cc_final: 0.6924 (ttt) REVERT: C 309 GLU cc_start: 0.7817 (OUTLIER) cc_final: 0.7241 (mp0) REVERT: C 406 GLU cc_start: 0.8927 (OUTLIER) cc_final: 0.8593 (mt-10) REVERT: C 505 TYR cc_start: 0.8125 (m-80) cc_final: 0.7232 (t80) REVERT: C 690 GLN cc_start: 0.8356 (OUTLIER) cc_final: 0.7794 (mt0) REVERT: C 740 MET cc_start: 0.8596 (mmm) cc_final: 0.8218 (mtt) REVERT: C 979 ASP cc_start: 0.7839 (m-30) cc_final: 0.7602 (t0) outliers start: 60 outliers final: 31 residues processed: 186 average time/residue: 1.2392 time to fit residues: 274.3079 Evaluate side-chains 164 residues out of total 2877 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 39 poor density : 125 time to evaluate : 2.947 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 214 ARG Chi-restraints excluded: chain A residue 309 GLU Chi-restraints excluded: chain A residue 346 ARG Chi-restraints excluded: chain A residue 503 VAL Chi-restraints excluded: chain A residue 605 SER Chi-restraints excluded: chain A residue 645 THR Chi-restraints excluded: chain A residue 646 ARG Chi-restraints excluded: chain A residue 658 ASN Chi-restraints excluded: chain A residue 828 LEU Chi-restraints excluded: chain A residue 1092 GLU Chi-restraints excluded: chain A residue 1105 THR Chi-restraints excluded: chain A residue 1128 VAL Chi-restraints excluded: chain B residue 62 VAL Chi-restraints excluded: chain B residue 335 LEU Chi-restraints excluded: chain B residue 478 THR Chi-restraints excluded: chain B residue 493 GLN Chi-restraints excluded: chain B residue 599 THR Chi-restraints excluded: chain B residue 605 SER Chi-restraints excluded: chain B residue 645 THR Chi-restraints excluded: chain B residue 646 ARG Chi-restraints excluded: chain B residue 658 ASN Chi-restraints excluded: chain B residue 957 GLN Chi-restraints excluded: chain B residue 1050 MET Chi-restraints excluded: chain B residue 1092 GLU Chi-restraints excluded: chain B residue 1096 VAL Chi-restraints excluded: chain B residue 1111 GLU Chi-restraints excluded: chain B residue 1128 VAL Chi-restraints excluded: chain C residue 62 VAL Chi-restraints excluded: chain C residue 309 GLU Chi-restraints excluded: chain C residue 406 GLU Chi-restraints excluded: chain C residue 503 VAL Chi-restraints excluded: chain C residue 605 SER Chi-restraints excluded: chain C residue 645 THR Chi-restraints excluded: chain C residue 658 ASN Chi-restraints excluded: chain C residue 690 GLN Chi-restraints excluded: chain C residue 828 LEU Chi-restraints excluded: chain C residue 1096 VAL Chi-restraints excluded: chain C residue 1128 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 327 random chunks: chunk 305 optimal weight: 2.9990 chunk 35 optimal weight: 0.0000 chunk 180 optimal weight: 0.8980 chunk 231 optimal weight: 2.9990 chunk 179 optimal weight: 2.9990 chunk 266 optimal weight: 0.9990 chunk 176 optimal weight: 2.9990 chunk 315 optimal weight: 2.9990 chunk 197 optimal weight: 1.9990 chunk 192 optimal weight: 0.5980 chunk 145 optimal weight: 3.9990 overall best weight: 0.8988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 481 ASN A 957 GLN A1142 GLN B 606 ASN ** C 613 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 957 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8037 moved from start: 0.3453 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.057 27096 Z= 0.221 Angle : 0.549 13.035 36876 Z= 0.288 Chirality : 0.045 0.186 4317 Planarity : 0.004 0.048 4716 Dihedral : 5.338 54.702 4671 Min Nonbonded Distance : 2.159 Molprobity Statistics. All-atom Clashscore : 4.67 Ramachandran Plot: Outliers : 0.09 % Allowed : 3.55 % Favored : 96.35 % Rotamer: Outliers : 2.33 % Allowed : 9.28 % Favored : 88.39 % 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: 0.09 (0.14), residues: 3264 helix: 1.89 (0.19), residues: 747 sheet: 0.52 (0.19), residues: 714 loop : -0.96 (0.13), residues: 1803 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP C 886 HIS 0.004 0.001 HIS B 519 PHE 0.013 0.001 PHE C 133 TYR 0.018 0.001 TYR C1067 ARG 0.003 0.000 ARG C 78 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6528 Ramachandran restraints generated. 3264 Oldfield, 0 Emsley, 3264 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6528 Ramachandran restraints generated. 3264 Oldfield, 0 Emsley, 3264 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 203 residues out of total 2877 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 67 poor density : 136 time to evaluate : 3.222 Fit side-chains REVERT: A 214 ARG cc_start: 0.7832 (OUTLIER) cc_final: 0.7061 (mmp-170) REVERT: A 309 GLU cc_start: 0.7880 (OUTLIER) cc_final: 0.7334 (mt-10) REVERT: A 505 TYR cc_start: 0.7892 (m-80) cc_final: 0.7078 (t80) REVERT: A 869 MET cc_start: 0.8724 (mtt) cc_final: 0.8393 (mtp) REVERT: B 505 TYR cc_start: 0.8042 (m-80) cc_final: 0.7218 (t80) REVERT: B 646 ARG cc_start: 0.8321 (OUTLIER) cc_final: 0.7855 (mtp85) REVERT: B 957 GLN cc_start: 0.7984 (OUTLIER) cc_final: 0.7419 (tm-30) REVERT: B 979 ASP cc_start: 0.7954 (m-30) cc_final: 0.7596 (t0) REVERT: B 1019 ARG cc_start: 0.8394 (ttp-110) cc_final: 0.7871 (ttp-110) REVERT: C 177 MET cc_start: 0.7297 (OUTLIER) cc_final: 0.6931 (ttt) REVERT: C 309 GLU cc_start: 0.7788 (OUTLIER) cc_final: 0.7200 (mp0) REVERT: C 406 GLU cc_start: 0.8917 (OUTLIER) cc_final: 0.8579 (mt-10) REVERT: C 505 TYR cc_start: 0.8143 (m-80) cc_final: 0.7228 (t80) REVERT: C 646 ARG cc_start: 0.8477 (OUTLIER) cc_final: 0.8268 (mtp85) REVERT: C 690 GLN cc_start: 0.8377 (OUTLIER) cc_final: 0.7806 (mt0) outliers start: 67 outliers final: 33 residues processed: 186 average time/residue: 1.2442 time to fit residues: 276.4476 Evaluate side-chains 167 residues out of total 2877 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 42 poor density : 125 time to evaluate : 3.278 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 40 ASP Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 214 ARG Chi-restraints excluded: chain A residue 309 GLU Chi-restraints excluded: chain A residue 346 ARG Chi-restraints excluded: chain A residue 503 VAL Chi-restraints excluded: chain A residue 605 SER Chi-restraints excluded: chain A residue 645 THR Chi-restraints excluded: chain A residue 658 ASN Chi-restraints excluded: chain A residue 724 THR Chi-restraints excluded: chain A residue 828 LEU Chi-restraints excluded: chain A residue 1092 GLU Chi-restraints excluded: chain A residue 1105 THR Chi-restraints excluded: chain A residue 1128 VAL Chi-restraints excluded: chain B residue 62 VAL Chi-restraints excluded: chain B residue 76 THR Chi-restraints excluded: chain B residue 335 LEU Chi-restraints excluded: chain B residue 493 GLN Chi-restraints excluded: chain B residue 599 THR Chi-restraints excluded: chain B residue 605 SER Chi-restraints excluded: chain B residue 645 THR Chi-restraints excluded: chain B residue 646 ARG Chi-restraints excluded: chain B residue 658 ASN Chi-restraints excluded: chain B residue 957 GLN Chi-restraints excluded: chain B residue 1050 MET Chi-restraints excluded: chain B residue 1096 VAL Chi-restraints excluded: chain B residue 1111 GLU Chi-restraints excluded: chain B residue 1128 VAL Chi-restraints excluded: chain C residue 62 VAL Chi-restraints excluded: chain C residue 177 MET Chi-restraints excluded: chain C residue 309 GLU Chi-restraints excluded: chain C residue 406 GLU Chi-restraints excluded: chain C residue 503 VAL Chi-restraints excluded: chain C residue 605 SER Chi-restraints excluded: chain C residue 645 THR Chi-restraints excluded: chain C residue 646 ARG Chi-restraints excluded: chain C residue 658 ASN Chi-restraints excluded: chain C residue 690 GLN Chi-restraints excluded: chain C residue 828 LEU Chi-restraints excluded: chain C residue 1096 VAL Chi-restraints excluded: chain C residue 1111 GLU Chi-restraints excluded: chain C residue 1128 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 327 random chunks: chunk 194 optimal weight: 3.9990 chunk 125 optimal weight: 5.9990 chunk 188 optimal weight: 4.9990 chunk 94 optimal weight: 0.9990 chunk 61 optimal weight: 3.9990 chunk 200 optimal weight: 1.9990 chunk 214 optimal weight: 0.1980 chunk 155 optimal weight: 2.9990 chunk 29 optimal weight: 2.9990 chunk 247 optimal weight: 0.0670 chunk 286 optimal weight: 3.9990 overall best weight: 1.2524 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 481 ASN A 957 GLN A1142 GLN B 606 ASN ** B 762 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 784 GLN B1002 GLN ** C 613 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 957 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8050 moved from start: 0.3498 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.061 27096 Z= 0.274 Angle : 0.568 13.020 36876 Z= 0.297 Chirality : 0.046 0.187 4317 Planarity : 0.004 0.045 4716 Dihedral : 5.378 55.325 4671 Min Nonbonded Distance : 2.149 Molprobity Statistics. All-atom Clashscore : 4.90 Ramachandran Plot: Outliers : 0.09 % Allowed : 3.80 % Favored : 96.11 % Rotamer: Outliers : 2.05 % Allowed : 9.56 % Favored : 88.39 % 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: 0.04 (0.14), residues: 3264 helix: 1.88 (0.19), residues: 747 sheet: 0.40 (0.19), residues: 714 loop : -0.96 (0.13), residues: 1803 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP B 258 HIS 0.005 0.001 HIS B 519 PHE 0.014 0.001 PHE C 133 TYR 0.017 0.001 TYR C1067 ARG 0.003 0.000 ARG C 78 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6528 Ramachandran restraints generated. 3264 Oldfield, 0 Emsley, 3264 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6528 Ramachandran restraints generated. 3264 Oldfield, 0 Emsley, 3264 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 188 residues out of total 2877 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 59 poor density : 129 time to evaluate : 2.865 Fit side-chains REVERT: A 214 ARG cc_start: 0.7815 (OUTLIER) cc_final: 0.7582 (tpm-80) REVERT: A 309 GLU cc_start: 0.7882 (OUTLIER) cc_final: 0.7335 (mt-10) REVERT: A 505 TYR cc_start: 0.7904 (m-80) cc_final: 0.7065 (t80) REVERT: A 869 MET cc_start: 0.8716 (mtt) cc_final: 0.8376 (mtp) REVERT: B 505 TYR cc_start: 0.8051 (m-80) cc_final: 0.7201 (t80) REVERT: B 646 ARG cc_start: 0.8334 (OUTLIER) cc_final: 0.7874 (mtp85) REVERT: B 780 GLU cc_start: 0.7524 (OUTLIER) cc_final: 0.7298 (tp30) REVERT: B 957 GLN cc_start: 0.7973 (OUTLIER) cc_final: 0.7409 (tm-30) REVERT: B 979 ASP cc_start: 0.7962 (m-30) cc_final: 0.7604 (t0) REVERT: B 1019 ARG cc_start: 0.8404 (ttp-110) cc_final: 0.7882 (ttp-110) REVERT: C 177 MET cc_start: 0.7371 (OUTLIER) cc_final: 0.7008 (ttt) REVERT: C 309 GLU cc_start: 0.7801 (OUTLIER) cc_final: 0.7209 (mp0) REVERT: C 406 GLU cc_start: 0.8935 (OUTLIER) cc_final: 0.8622 (mt-10) REVERT: C 505 TYR cc_start: 0.8173 (m-80) cc_final: 0.7261 (t80) REVERT: C 646 ARG cc_start: 0.8478 (OUTLIER) cc_final: 0.8273 (mtp85) REVERT: C 690 GLN cc_start: 0.8413 (OUTLIER) cc_final: 0.7823 (mt0) outliers start: 59 outliers final: 36 residues processed: 173 average time/residue: 1.3805 time to fit residues: 279.9659 Evaluate side-chains 174 residues out of total 2877 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 46 poor density : 128 time to evaluate : 2.724 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 40 ASP Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 176 LEU Chi-restraints excluded: chain A residue 214 ARG Chi-restraints excluded: chain A residue 309 GLU Chi-restraints excluded: chain A residue 346 ARG Chi-restraints excluded: chain A residue 503 VAL Chi-restraints excluded: chain A residue 605 SER Chi-restraints excluded: chain A residue 645 THR Chi-restraints excluded: chain A residue 658 ASN Chi-restraints excluded: chain A residue 724 THR Chi-restraints excluded: chain A residue 828 LEU Chi-restraints excluded: chain A residue 1092 GLU Chi-restraints excluded: chain A residue 1105 THR Chi-restraints excluded: chain A residue 1111 GLU Chi-restraints excluded: chain A residue 1128 VAL Chi-restraints excluded: chain B residue 62 VAL Chi-restraints excluded: chain B residue 76 THR Chi-restraints excluded: chain B residue 326 ILE Chi-restraints excluded: chain B residue 335 LEU Chi-restraints excluded: chain B residue 493 GLN Chi-restraints excluded: chain B residue 599 THR Chi-restraints excluded: chain B residue 605 SER Chi-restraints excluded: chain B residue 645 THR Chi-restraints excluded: chain B residue 646 ARG Chi-restraints excluded: chain B residue 658 ASN Chi-restraints excluded: chain B residue 780 GLU Chi-restraints excluded: chain B residue 957 GLN Chi-restraints excluded: chain B residue 1050 MET Chi-restraints excluded: chain B residue 1096 VAL Chi-restraints excluded: chain B residue 1128 VAL Chi-restraints excluded: chain C residue 62 VAL Chi-restraints excluded: chain C residue 177 MET Chi-restraints excluded: chain C residue 309 GLU Chi-restraints excluded: chain C residue 406 GLU Chi-restraints excluded: chain C residue 503 VAL Chi-restraints excluded: chain C residue 605 SER Chi-restraints excluded: chain C residue 645 THR Chi-restraints excluded: chain C residue 646 ARG Chi-restraints excluded: chain C residue 658 ASN Chi-restraints excluded: chain C residue 690 GLN Chi-restraints excluded: chain C residue 724 THR Chi-restraints excluded: chain C residue 828 LEU Chi-restraints excluded: chain C residue 1096 VAL Chi-restraints excluded: chain C residue 1111 GLU Chi-restraints excluded: chain C residue 1128 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 327 random chunks: chunk 301 optimal weight: 3.9990 chunk 275 optimal weight: 5.9990 chunk 293 optimal weight: 0.0020 chunk 176 optimal weight: 2.9990 chunk 127 optimal weight: 3.9990 chunk 230 optimal weight: 0.7980 chunk 90 optimal weight: 1.9990 chunk 265 optimal weight: 0.7980 chunk 277 optimal weight: 0.7980 chunk 292 optimal weight: 0.0980 chunk 192 optimal weight: 3.9990 overall best weight: 0.4988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 481 ASN A 957 GLN A1142 GLN B 606 ASN B 784 GLN B1002 GLN ** C 613 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 957 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8008 moved from start: 0.3634 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.048 27096 Z= 0.161 Angle : 0.515 11.423 36876 Z= 0.270 Chirality : 0.044 0.186 4317 Planarity : 0.004 0.044 4716 Dihedral : 5.080 53.662 4671 Min Nonbonded Distance : 2.178 Molprobity Statistics. All-atom Clashscore : 5.21 Ramachandran Plot: Outliers : 0.09 % Allowed : 3.68 % Favored : 96.23 % Rotamer: Outliers : 1.46 % Allowed : 10.29 % Favored : 88.25 % 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: 0.19 (0.14), residues: 3264 helix: 2.05 (0.20), residues: 747 sheet: 0.66 (0.20), residues: 675 loop : -0.94 (0.13), residues: 1842 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP A 886 HIS 0.004 0.001 HIS B 519 PHE 0.011 0.001 PHE C 133 TYR 0.019 0.001 TYR A 904 ARG 0.003 0.000 ARG C 78 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6528 Ramachandran restraints generated. 3264 Oldfield, 0 Emsley, 3264 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6528 Ramachandran restraints generated. 3264 Oldfield, 0 Emsley, 3264 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 184 residues out of total 2877 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 42 poor density : 142 time to evaluate : 2.990 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 214 ARG cc_start: 0.7861 (OUTLIER) cc_final: 0.7636 (tpm-80) REVERT: A 505 TYR cc_start: 0.7787 (m-80) cc_final: 0.7136 (t80) REVERT: A 869 MET cc_start: 0.8704 (mtt) cc_final: 0.8430 (mtt) REVERT: A 1092 GLU cc_start: 0.7903 (OUTLIER) cc_final: 0.7632 (pm20) REVERT: B 309 GLU cc_start: 0.7839 (OUTLIER) cc_final: 0.7132 (mp0) REVERT: B 505 TYR cc_start: 0.8001 (m-80) cc_final: 0.7208 (t80) REVERT: B 646 ARG cc_start: 0.8309 (OUTLIER) cc_final: 0.7934 (mtp85) REVERT: B 979 ASP cc_start: 0.7865 (m-30) cc_final: 0.7545 (t0) REVERT: B 1019 ARG cc_start: 0.8293 (ttp-110) cc_final: 0.7748 (ttp-110) REVERT: C 177 MET cc_start: 0.7390 (ttt) cc_final: 0.6953 (ttt) REVERT: C 309 GLU cc_start: 0.7740 (OUTLIER) cc_final: 0.7117 (mp0) REVERT: C 505 TYR cc_start: 0.8085 (m-80) cc_final: 0.7253 (t80) REVERT: C 690 GLN cc_start: 0.8434 (OUTLIER) cc_final: 0.7844 (mt0) outliers start: 42 outliers final: 26 residues processed: 173 average time/residue: 1.3004 time to fit residues: 267.8759 Evaluate side-chains 160 residues out of total 2877 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 32 poor density : 128 time to evaluate : 2.739 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 214 ARG Chi-restraints excluded: chain A residue 346 ARG Chi-restraints excluded: chain A residue 503 VAL Chi-restraints excluded: chain A residue 645 THR Chi-restraints excluded: chain A residue 658 ASN Chi-restraints excluded: chain A residue 724 THR Chi-restraints excluded: chain A residue 828 LEU Chi-restraints excluded: chain A residue 957 GLN Chi-restraints excluded: chain A residue 1092 GLU Chi-restraints excluded: chain A residue 1111 GLU Chi-restraints excluded: chain A residue 1128 VAL Chi-restraints excluded: chain B residue 62 VAL Chi-restraints excluded: chain B residue 309 GLU Chi-restraints excluded: chain B residue 493 GLN Chi-restraints excluded: chain B residue 599 THR Chi-restraints excluded: chain B residue 605 SER Chi-restraints excluded: chain B residue 645 THR Chi-restraints excluded: chain B residue 646 ARG Chi-restraints excluded: chain B residue 658 ASN Chi-restraints excluded: chain B residue 1092 GLU Chi-restraints excluded: chain B residue 1096 VAL Chi-restraints excluded: chain B residue 1128 VAL Chi-restraints excluded: chain C residue 62 VAL Chi-restraints excluded: chain C residue 120 VAL Chi-restraints excluded: chain C residue 309 GLU Chi-restraints excluded: chain C residue 503 VAL Chi-restraints excluded: chain C residue 645 THR Chi-restraints excluded: chain C residue 658 ASN Chi-restraints excluded: chain C residue 690 GLN Chi-restraints excluded: chain C residue 724 THR Chi-restraints excluded: chain C residue 1096 VAL Chi-restraints excluded: chain C residue 1128 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 327 random chunks: chunk 310 optimal weight: 3.9990 chunk 189 optimal weight: 0.8980 chunk 147 optimal weight: 0.8980 chunk 215 optimal weight: 0.9990 chunk 325 optimal weight: 0.7980 chunk 299 optimal weight: 1.9990 chunk 259 optimal weight: 0.0060 chunk 26 optimal weight: 0.5980 chunk 200 optimal weight: 1.9990 chunk 159 optimal weight: 4.9990 chunk 206 optimal weight: 2.9990 overall best weight: 0.6396 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 481 ASN A 914 ASN A 957 GLN B 481 ASN B 606 ASN ** B 762 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1002 GLN ** C 613 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 957 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8013 moved from start: 0.3663 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 27096 Z= 0.178 Angle : 0.520 11.221 36876 Z= 0.273 Chirality : 0.044 0.184 4317 Planarity : 0.004 0.047 4716 Dihedral : 5.053 54.142 4671 Min Nonbonded Distance : 2.178 Molprobity Statistics. All-atom Clashscore : 5.21 Ramachandran Plot: Outliers : 0.09 % Allowed : 3.58 % Favored : 96.32 % Rotamer: Outliers : 1.22 % Allowed : 10.57 % Favored : 88.22 % 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: 0.22 (0.14), residues: 3264 helix: 2.09 (0.19), residues: 747 sheet: 0.72 (0.20), residues: 636 loop : -0.91 (0.13), residues: 1881 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP B 152 HIS 0.004 0.001 HIS B 519 PHE 0.013 0.001 PHE B 133 TYR 0.023 0.001 TYR A 904 ARG 0.003 0.000 ARG C 78 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6528 Ramachandran restraints generated. 3264 Oldfield, 0 Emsley, 3264 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6528 Ramachandran restraints generated. 3264 Oldfield, 0 Emsley, 3264 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 178 residues out of total 2877 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 143 time to evaluate : 2.961 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 214 ARG cc_start: 0.7868 (OUTLIER) cc_final: 0.7649 (tpm-80) REVERT: A 505 TYR cc_start: 0.7856 (m-80) cc_final: 0.7160 (t80) REVERT: A 869 MET cc_start: 0.8696 (mtt) cc_final: 0.8406 (mtt) REVERT: A 979 ASP cc_start: 0.7575 (t70) cc_final: 0.7313 (t0) REVERT: A 1092 GLU cc_start: 0.7908 (OUTLIER) cc_final: 0.7640 (pm20) REVERT: B 309 GLU cc_start: 0.7827 (OUTLIER) cc_final: 0.7112 (mp0) REVERT: B 505 TYR cc_start: 0.8003 (m-80) cc_final: 0.7153 (t80) REVERT: B 646 ARG cc_start: 0.8285 (OUTLIER) cc_final: 0.7883 (mtp85) REVERT: B 979 ASP cc_start: 0.7862 (m-30) cc_final: 0.7555 (t0) REVERT: B 1019 ARG cc_start: 0.8294 (ttp-110) cc_final: 0.7741 (ttp-110) REVERT: C 177 MET cc_start: 0.7423 (ttt) cc_final: 0.6980 (ttt) REVERT: C 309 GLU cc_start: 0.7735 (OUTLIER) cc_final: 0.7106 (mp0) REVERT: C 505 TYR cc_start: 0.8123 (m-80) cc_final: 0.7257 (t80) REVERT: C 646 ARG cc_start: 0.8451 (mpp80) cc_final: 0.8241 (mtp85) REVERT: C 690 GLN cc_start: 0.8445 (OUTLIER) cc_final: 0.7854 (mt0) outliers start: 35 outliers final: 26 residues processed: 169 average time/residue: 1.2882 time to fit residues: 259.7383 Evaluate side-chains 167 residues out of total 2877 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 32 poor density : 135 time to evaluate : 3.539 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 214 ARG Chi-restraints excluded: chain A residue 346 ARG Chi-restraints excluded: chain A residue 503 VAL Chi-restraints excluded: chain A residue 645 THR Chi-restraints excluded: chain A residue 658 ASN Chi-restraints excluded: chain A residue 724 THR Chi-restraints excluded: chain A residue 794 ILE Chi-restraints excluded: chain A residue 828 LEU Chi-restraints excluded: chain A residue 1092 GLU Chi-restraints excluded: chain A residue 1128 VAL Chi-restraints excluded: chain B residue 62 VAL Chi-restraints excluded: chain B residue 309 GLU Chi-restraints excluded: chain B residue 493 GLN Chi-restraints excluded: chain B residue 599 THR Chi-restraints excluded: chain B residue 605 SER Chi-restraints excluded: chain B residue 645 THR Chi-restraints excluded: chain B residue 646 ARG Chi-restraints excluded: chain B residue 658 ASN Chi-restraints excluded: chain B residue 1092 GLU Chi-restraints excluded: chain B residue 1096 VAL Chi-restraints excluded: chain B residue 1128 VAL Chi-restraints excluded: chain C residue 62 VAL Chi-restraints excluded: chain C residue 120 VAL Chi-restraints excluded: chain C residue 309 GLU Chi-restraints excluded: chain C residue 503 VAL Chi-restraints excluded: chain C residue 645 THR Chi-restraints excluded: chain C residue 658 ASN Chi-restraints excluded: chain C residue 690 GLN Chi-restraints excluded: chain C residue 724 THR Chi-restraints excluded: chain C residue 1096 VAL Chi-restraints excluded: chain C residue 1128 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 327 random chunks: chunk 276 optimal weight: 3.9990 chunk 79 optimal weight: 3.9990 chunk 239 optimal weight: 0.9990 chunk 38 optimal weight: 0.7980 chunk 72 optimal weight: 2.9990 chunk 259 optimal weight: 0.0470 chunk 108 optimal weight: 3.9990 chunk 266 optimal weight: 2.9990 chunk 32 optimal weight: 0.5980 chunk 47 optimal weight: 0.5980 chunk 228 optimal weight: 3.9990 overall best weight: 0.6080 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 914 ASN A 957 GLN A1142 GLN B 606 ASN B1002 GLN ** C 613 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 957 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3345 r_free = 0.3345 target = 0.098495 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3030 r_free = 0.3030 target = 0.078456 restraints weight = 45302.689| |-----------------------------------------------------------------------------| r_work (start): 0.2998 rms_B_bonded: 2.61 r_work: 0.2882 rms_B_bonded: 2.90 restraints_weight: 0.5000 r_work: 0.2750 rms_B_bonded: 4.75 restraints_weight: 0.2500 r_work (final): 0.2750 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7943 moved from start: 0.3699 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 27096 Z= 0.171 Angle : 0.513 10.475 36876 Z= 0.269 Chirality : 0.044 0.184 4317 Planarity : 0.004 0.048 4716 Dihedral : 5.007 54.140 4671 Min Nonbonded Distance : 2.184 Molprobity Statistics. All-atom Clashscore : 5.17 Ramachandran Plot: Outliers : 0.09 % Allowed : 3.68 % Favored : 96.23 % Rotamer: Outliers : 1.29 % Allowed : 10.71 % Favored : 88.01 % 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: 3264 helix: 2.12 (0.19), residues: 747 sheet: 0.72 (0.20), residues: 636 loop : -0.89 (0.13), residues: 1881 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP B 152 HIS 0.004 0.001 HIS B 519 PHE 0.012 0.001 PHE C 133 TYR 0.021 0.001 TYR A 904 ARG 0.003 0.000 ARG C 78 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 7418.24 seconds wall clock time: 135 minutes 1.65 seconds (8101.65 seconds total)