Starting phenix.real_space_refine on Wed Jul 24 12:24:06 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8p99_17576/07_2024/8p99_17576.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8p99_17576/07_2024/8p99_17576.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.4 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8p99_17576/07_2024/8p99_17576.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8p99_17576/07_2024/8p99_17576.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8p99_17576/07_2024/8p99_17576.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8p99_17576/07_2024/8p99_17576.cif" } resolution = 3.4 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.021 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 114 5.16 5 C 16372 2.51 5 N 4224 2.21 5 O 5003 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 34": "NH1" <-> "NH2" Residue "A PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 237": "NH1" <-> "NH2" Residue "A ARG 273": "NH1" <-> "NH2" Residue "A ARG 319": "NH1" <-> "NH2" Residue "A ARG 328": "NH1" <-> "NH2" Residue "A GLU 654": "OE1" <-> "OE2" Residue "A PHE 823": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 995": "NH1" <-> "NH2" Residue "A GLU 1072": "OE1" <-> "OE2" Residue "A TYR 1138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 309": "OE1" <-> "OE2" Residue "B ARG 328": "NH1" <-> "NH2" Residue "B GLU 748": "OE1" <-> "OE2" Residue "C ARG 102": "NH1" <-> "NH2" Residue "C TYR 170": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 319": "NH1" <-> "NH2" Residue "C ARG 466": "NH1" <-> "NH2" Residue "C GLU 471": "OE1" <-> "OE2" Residue "C ARG 983": "NH1" <-> "NH2" Residue "C GLU 988": "OE1" <-> "OE2" Residue "C GLU 990": "OE1" <-> "OE2" Residue "C ARG 1107": "NH1" <-> "NH2" Time to flip residues: 0.08s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5388/modules/chem_data/mon_lib" Total number of atoms: 25713 Number of models: 1 Model: "" Number of chains: 16 Chain: "A" Number of atoms: 8354 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1070, 8354 Classifications: {'peptide': 1070} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 54, 'TRANS': 1015} Chain breaks: 4 Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 10 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "B" Number of atoms: 8369 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1073, 8369 Classifications: {'peptide': 1073} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 53, 'TRANS': 1019} Chain breaks: 5 Unresolved non-hydrogen bonds: 24 Unresolved non-hydrogen angles: 28 Unresolved non-hydrogen dihedrals: 20 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 14 Chain: "C" Number of atoms: 8374 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1076, 8374 Classifications: {'peptide': 1076} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PTRANS': 54, 'TRANS': 1021} Chain breaks: 4 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 32 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 25 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLN:plan1': 1, 'ARG:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 17 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: "I" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "J" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "K" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "L" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "N" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "O" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "P" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "A" Number of atoms: 112 Number of conformers: 1 Conformer: "" Number of residues, atoms: 8, 112 Unusual residues: {'NAG': 8} Classifications: {'undetermined': 8} Link IDs: {None: 7} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 24 Unresolved non-hydrogen chiralities: 8 Chain: "B" Number of atoms: 126 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 126 Unusual residues: {'NAG': 9} Classifications: {'undetermined': 9} Link IDs: {None: 8} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 27 Unresolved non-hydrogen chiralities: 9 Chain: "C" Number of atoms: 98 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 98 Unusual residues: {'NAG': 7} Classifications: {'undetermined': 7} Link IDs: {None: 6} Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 21 Unresolved non-hydrogen chiralities: 7 Time building chain proxies: 16.24, per 1000 atoms: 0.63 Number of scatterers: 25713 At special positions: 0 Unit cell: (148.77, 159.03, 194.085, 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 114 16.00 O 5003 8.00 N 4224 7.00 C 16372 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=37, symmetry=0 Simple disulfide: pdb=" SG CYS A 15 " - pdb=" SG CYS A 136 " distance=2.02 Simple disulfide: pdb=" SG CYS A 131 " - pdb=" SG CYS A 166 " distance=1.97 Simple disulfide: pdb=" SG CYS A 291 " - pdb=" SG CYS A 301 " distance=1.94 Simple disulfide: pdb=" SG CYS A 336 " - pdb=" SG CYS A 361 " distance=2.03 Simple disulfide: pdb=" SG CYS A 379 " - pdb=" SG CYS A 432 " distance=2.03 Simple disulfide: pdb=" SG CYS A 391 " - pdb=" SG CYS A 525 " distance=2.03 Simple disulfide: pdb=" SG CYS A 480 " - pdb=" SG CYS A 488 " distance=2.79 Simple disulfide: pdb=" SG CYS A 538 " - pdb=" SG CYS A 590 " distance=2.08 Simple disulfide: pdb=" SG CYS A 662 " - pdb=" SG CYS A 671 " distance=2.08 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=1.97 Simple disulfide: pdb=" SG CYS A1032 " - pdb=" SG CYS A1043 " distance=1.78 Simple disulfide: pdb=" SG CYS A1082 " - pdb=" SG CYS A1126 " distance=2.01 Simple disulfide: pdb=" SG CYS B 15 " - pdb=" SG CYS B 136 " distance=1.95 Simple disulfide: pdb=" SG CYS B 336 " - pdb=" SG CYS B 361 " distance=2.87 Simple disulfide: pdb=" SG CYS B 379 " - pdb=" SG CYS B 432 " distance=2.06 Simple disulfide: pdb=" SG CYS B 391 " - pdb=" SG CYS B 525 " distance=2.08 Simple disulfide: pdb=" SG CYS B 480 " - pdb=" SG CYS B 488 " distance=2.00 Simple disulfide: pdb=" SG CYS B 538 " - pdb=" SG CYS B 590 " distance=2.07 Simple disulfide: pdb=" SG CYS B 617 " - pdb=" SG CYS B 649 " distance=2.05 Simple disulfide: pdb=" SG CYS B 738 " - pdb=" SG CYS B 760 " distance=1.98 Simple disulfide: pdb=" SG CYS B 743 " - pdb=" SG CYS B 749 " distance=1.93 Simple disulfide: pdb=" SG CYS B1032 " - pdb=" SG CYS B1043 " distance=2.06 Simple disulfide: pdb=" SG CYS B1082 " - pdb=" SG CYS B1126 " distance=1.99 Simple disulfide: pdb=" SG CYS C 15 " - pdb=" SG CYS C 136 " distance=2.01 Simple disulfide: pdb=" SG CYS C 131 " - pdb=" SG CYS C 166 " distance=2.10 Simple disulfide: pdb=" SG CYS C 291 " - pdb=" SG CYS C 301 " distance=2.11 Simple disulfide: pdb=" SG CYS C 336 " - pdb=" SG CYS C 361 " distance=2.04 Simple disulfide: pdb=" SG CYS C 379 " - pdb=" SG CYS C 432 " distance=2.08 Simple disulfide: pdb=" SG CYS C 480 " - pdb=" SG CYS C 488 " distance=1.87 Simple disulfide: pdb=" SG CYS C 538 " - pdb=" SG CYS C 590 " distance=2.11 Simple disulfide: pdb=" SG CYS C 617 " - pdb=" SG CYS C 649 " distance=2.98 Simple disulfide: pdb=" SG CYS C 662 " - pdb=" SG CYS C 671 " distance=2.00 Simple disulfide: pdb=" SG CYS C 738 " - pdb=" SG CYS C 760 " distance=1.88 Simple disulfide: pdb=" SG CYS C 743 " - pdb=" SG CYS C 749 " distance=2.02 Simple disulfide: pdb=" SG CYS C1032 " - pdb=" SG CYS C1043 " distance=1.74 Simple disulfide: pdb=" SG CYS C1082 " - pdb=" SG CYS C1126 " distance=1.91 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 E 1 " - " NAG E 2 " " NAG F 1 " - " NAG F 2 " " NAG G 1 " - " NAG G 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 N 1 " - " NAG N 2 " " NAG O 1 " - " NAG O 2 " " NAG P 1 " - " NAG P 2 " NAG-ASN " NAG A1301 " - " ASN A1134 " " NAG A1302 " - " ASN A 709 " " NAG A1303 " - " ASN A 801 " " NAG A1304 " - " ASN A 61 " " NAG A1305 " - " ASN A1074 " " NAG A1306 " - " ASN A1098 " " NAG A1307 " - " ASN A 282 " " NAG A1308 " - " ASN A 616 " " NAG B1301 " - " ASN B 234 " " NAG B1302 " - " ASN B 616 " " NAG B1303 " - " ASN B 709 " " NAG B1304 " - " ASN B1098 " " NAG B1305 " - " ASN B 164 " " NAG B1306 " - " ASN B 282 " " NAG B1307 " - " ASN B 657 " " NAG B1308 " - " ASN B 801 " " NAG B1309 " - " ASN B1074 " " NAG C1303 " - " ASN C1098 " " NAG C1304 " - " ASN C1074 " " NAG C1305 " - " ASN C 709 " " NAG C1306 " - " ASN C 801 " " NAG C1307 " - " ASN C 616 " " NAG E 1 " - " ASN A 717 " " NAG F 1 " - " ASN A 343 " " NAG I 1 " - " ASN B 717 " " NAG J 1 " - " ASN B 331 " " NAG K 1 " - " ASN B1134 " " NAG L 1 " - " ASN B 343 " " NAG N 1 " - " ASN C 717 " " NAG O 1 " - " ASN C 282 " " NAG P 1 " - " ASN C 343 " Time building additional restraints: 11.60 Conformation dependent library (CDL) restraints added in 4.6 seconds 6374 Ramachandran restraints generated. 3187 Oldfield, 0 Emsley, 3187 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 6022 Finding SS restraints... Secondary structure from input PDB file: 59 helices and 46 sheets defined 24.1% alpha, 22.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 3.64 Creating SS restraints... Processing helix chain 'A' and resid 294 through 304 removed outlier: 3.563A pdb=" N CYS A 301 " --> pdb=" O SER A 297 " (cutoff:3.500A) Processing helix chain 'A' and resid 338 through 344 Processing helix chain 'A' and resid 365 through 370 Processing helix chain 'A' and resid 383 through 390 removed outlier: 4.569A pdb=" N ASN A 388 " --> pdb=" O THR A 385 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N LEU A 390 " --> pdb=" O LEU A 387 " (cutoff:3.500A) Processing helix chain 'A' and resid 405 through 408 removed outlier: 3.739A pdb=" N ARG A 408 " --> pdb=" O ASP A 405 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 405 through 408' Processing helix chain 'A' and resid 416 through 422 Processing helix chain 'A' and resid 737 through 744 Processing helix chain 'A' and resid 746 through 756 removed outlier: 3.655A pdb=" N SER A 750 " --> pdb=" O SER A 746 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N GLN A 755 " --> pdb=" O ASN A 751 " (cutoff:3.500A) removed outlier: 4.246A pdb=" N TYR A 756 " --> pdb=" O LEU A 752 " (cutoff:3.500A) Processing helix chain 'A' and resid 757 through 783 removed outlier: 4.320A pdb=" N THR A 761 " --> pdb=" O GLY A 757 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ASP A 775 " --> pdb=" O ALA A 771 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N THR A 778 " --> pdb=" O GLN A 774 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N GLN A 779 " --> pdb=" O ASP A 775 " (cutoff:3.500A) Processing helix chain 'A' and resid 811 through 815 removed outlier: 4.015A pdb=" N LYS A 814 " --> pdb=" O LYS A 811 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N ARG A 815 " --> pdb=" O PRO A 812 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 811 through 815' Processing helix chain 'A' and resid 816 through 826 Processing helix chain 'A' and resid 866 through 885 Processing helix chain 'A' and resid 886 through 891 removed outlier: 4.127A pdb=" N ALA A 890 " --> pdb=" O TRP A 886 " (cutoff:3.500A) Processing helix chain 'A' and resid 897 through 909 Processing helix chain 'A' and resid 912 through 919 removed outlier: 4.006A pdb=" N LEU A 916 " --> pdb=" O THR A 912 " (cutoff:3.500A) Processing helix chain 'A' and resid 919 through 941 Processing helix chain 'A' and resid 945 through 968 removed outlier: 3.577A pdb=" N VAL A 952 " --> pdb=" O LEU A 948 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N LEU A 966 " --> pdb=" O LEU A 962 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N SER A 967 " --> pdb=" O VAL A 963 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N SER A 968 " --> pdb=" O LYS A 964 " (cutoff:3.500A) Processing helix chain 'A' and resid 976 through 984 removed outlier: 3.508A pdb=" N ILE A 980 " --> pdb=" O VAL A 976 " (cutoff:3.500A) Processing helix chain 'A' and resid 988 through 1032 removed outlier: 3.613A pdb=" N GLN A 992 " --> pdb=" O GLU A 988 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ASP A 994 " --> pdb=" O GLU A 990 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ARG A 995 " --> pdb=" O VAL A 991 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N LEU A 996 " --> pdb=" O GLN A 992 " (cutoff:3.500A) Processing helix chain 'A' and resid 1140 through 1146 removed outlier: 4.084A pdb=" N GLU A1144 " --> pdb=" O PRO A1140 " (cutoff:3.500A) Processing helix chain 'B' and resid 294 through 304 removed outlier: 3.516A pdb=" N THR B 302 " --> pdb=" O GLU B 298 " (cutoff:3.500A) Processing helix chain 'B' and resid 337 through 343 removed outlier: 3.769A pdb=" N VAL B 341 " --> pdb=" O PRO B 337 " (cutoff:3.500A) Processing helix chain 'B' and resid 405 through 408 removed outlier: 3.875A pdb=" N ARG B 408 " --> pdb=" O ASP B 405 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 405 through 408' Processing helix chain 'B' and resid 416 through 421 Processing helix chain 'B' and resid 737 through 743 Processing helix chain 'B' and resid 746 through 757 removed outlier: 3.530A pdb=" N SER B 750 " --> pdb=" O SER B 746 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N TYR B 756 " --> pdb=" O LEU B 752 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLY B 757 " --> pdb=" O LEU B 753 " (cutoff:3.500A) Processing helix chain 'B' and resid 758 through 783 removed outlier: 3.575A pdb=" N ASN B 764 " --> pdb=" O CYS B 760 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ASP B 775 " --> pdb=" O ALA B 771 " (cutoff:3.500A) Processing helix chain 'B' and resid 811 through 815 removed outlier: 4.009A pdb=" N LYS B 814 " --> pdb=" O LYS B 811 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ARG B 815 " --> pdb=" O PRO B 812 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 811 through 815' Processing helix chain 'B' and resid 816 through 829 removed outlier: 3.592A pdb=" N VAL B 826 " --> pdb=" O LEU B 822 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N THR B 827 " --> pdb=" O PHE B 823 " (cutoff:3.500A) Processing helix chain 'B' and resid 866 through 885 Processing helix chain 'B' and resid 886 through 891 removed outlier: 3.767A pdb=" N ALA B 890 " --> pdb=" O TRP B 886 " (cutoff:3.500A) Processing helix chain 'B' and resid 897 through 909 Processing helix chain 'B' and resid 912 through 919 removed outlier: 4.028A pdb=" N LEU B 916 " --> pdb=" O THR B 912 " (cutoff:3.500A) Processing helix chain 'B' and resid 919 through 941 Processing helix chain 'B' and resid 946 through 966 removed outlier: 3.683A pdb=" N ASP B 950 " --> pdb=" O GLY B 946 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VAL B 951 " --> pdb=" O LYS B 947 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N VAL B 952 " --> pdb=" O LEU B 948 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEU B 966 " --> pdb=" O LEU B 962 " (cutoff:3.500A) Processing helix chain 'B' and resid 976 through 984 Processing helix chain 'B' and resid 985 through 1033 removed outlier: 3.658A pdb=" N GLU B 990 " --> pdb=" O PRO B 986 " (cutoff:3.500A) removed outlier: 5.009A pdb=" N VAL B 991 " --> pdb=" O PRO B 987 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N GLN B 992 " --> pdb=" O GLU B 988 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ARG B 995 " --> pdb=" O VAL B 991 " (cutoff:3.500A) Processing helix chain 'B' and resid 1140 through 1146 removed outlier: 3.957A pdb=" N GLU B1144 " --> pdb=" O PRO B1140 " (cutoff:3.500A) Processing helix chain 'C' and resid 294 through 304 Processing helix chain 'C' and resid 337 through 343 removed outlier: 4.250A pdb=" N VAL C 341 " --> pdb=" O PRO C 337 " (cutoff:3.500A) Processing helix chain 'C' and resid 349 through 353 Processing helix chain 'C' and resid 364 through 372 removed outlier: 4.392A pdb=" N LEU C 368 " --> pdb=" O ASP C 364 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N TYR C 369 " --> pdb=" O TYR C 365 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ALA C 372 " --> pdb=" O LEU C 368 " (cutoff:3.500A) Processing helix chain 'C' and resid 384 through 388 removed outlier: 4.116A pdb=" N ASN C 388 " --> pdb=" O THR C 385 " (cutoff:3.500A) Processing helix chain 'C' and resid 405 through 408 removed outlier: 3.811A pdb=" N ARG C 408 " --> pdb=" O ASP C 405 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 405 through 408' Processing helix chain 'C' and resid 416 through 422 Processing helix chain 'C' and resid 737 through 743 Processing helix chain 'C' and resid 746 through 757 removed outlier: 3.630A pdb=" N GLN C 755 " --> pdb=" O ASN C 751 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N TYR C 756 " --> pdb=" O LEU C 752 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N GLY C 757 " --> pdb=" O LEU C 753 " (cutoff:3.500A) Processing helix chain 'C' and resid 758 through 783 removed outlier: 3.571A pdb=" N ARG C 765 " --> pdb=" O THR C 761 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ASP C 775 " --> pdb=" O ALA C 771 " (cutoff:3.500A) Processing helix chain 'C' and resid 811 through 815 removed outlier: 3.663A pdb=" N LYS C 814 " --> pdb=" O LYS C 811 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N ARG C 815 " --> pdb=" O PRO C 812 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 811 through 815' Processing helix chain 'C' and resid 816 through 826 removed outlier: 3.522A pdb=" N VAL C 826 " --> pdb=" O LEU C 822 " (cutoff:3.500A) Processing helix chain 'C' and resid 866 through 885 Processing helix chain 'C' and resid 886 through 891 removed outlier: 3.830A pdb=" N ALA C 890 " --> pdb=" O TRP C 886 " (cutoff:3.500A) Processing helix chain 'C' and resid 897 through 909 removed outlier: 3.555A pdb=" N ILE C 909 " --> pdb=" O ARG C 905 " (cutoff:3.500A) Processing helix chain 'C' and resid 912 through 919 removed outlier: 4.036A pdb=" N LEU C 916 " --> pdb=" O THR C 912 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N TYR C 917 " --> pdb=" O GLN C 913 " (cutoff:3.500A) Processing helix chain 'C' and resid 919 through 941 removed outlier: 3.626A pdb=" N SER C 939 " --> pdb=" O GLN C 935 " (cutoff:3.500A) Processing helix chain 'C' and resid 945 through 968 removed outlier: 3.720A pdb=" N LEU C 966 " --> pdb=" O LEU C 962 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N SER C 967 " --> pdb=" O VAL C 963 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N SER C 968 " --> pdb=" O LYS C 964 " (cutoff:3.500A) Processing helix chain 'C' and resid 976 through 984 Processing helix chain 'C' and resid 985 through 1032 removed outlier: 3.784A pdb=" N GLU C 990 " --> pdb=" O PRO C 986 " (cutoff:3.500A) removed outlier: 4.562A pdb=" N VAL C 991 " --> pdb=" O PRO C 987 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N GLN C 992 " --> pdb=" O GLU C 988 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N ARG C 995 " --> pdb=" O VAL C 991 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N LEU C 996 " --> pdb=" O GLN C 992 " (cutoff:3.500A) Processing helix chain 'C' and resid 1140 through 1146 removed outlier: 3.889A pdb=" N GLU C1144 " --> pdb=" O PRO C1140 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 27 through 31 removed outlier: 4.038A pdb=" N ALA A 27 " --> pdb=" O TRP A 64 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N SER A 31 " --> pdb=" O SER A 60 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N SER A 60 " --> pdb=" O SER A 31 " (cutoff:3.500A) removed outlier: 7.672A pdb=" N ASN A 61 " --> pdb=" O TYR A 269 " (cutoff:3.500A) removed outlier: 5.358A pdb=" N TYR A 269 " --> pdb=" O ASN A 61 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N VAL A 267 " --> pdb=" O THR A 63 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N TYR A 265 " --> pdb=" O PHE A 65 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL A 227 " --> pdb=" O ILE A 203 " (cutoff:3.500A) removed outlier: 6.245A pdb=" N SER A 205 " --> pdb=" O PRO A 225 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 48 through 51 removed outlier: 4.134A pdb=" N ASP A 287 " --> pdb=" O LYS A 278 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 54 through 55 removed outlier: 3.655A pdb=" N GLN A 271 " --> pdb=" O PHE A 55 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 84 through 85 removed outlier: 3.798A pdb=" N LEU A 84 " --> pdb=" O PHE A 238 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N GLY A 103 " --> pdb=" O LEU A 241 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N TRP A 104 " --> pdb=" O ILE A 119 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N VAL A 127 " --> pdb=" O VAL A 120 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 152 through 154 removed outlier: 3.964A pdb=" N MET A 153 " --> pdb=" O TYR A 144 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N TYR A 144 " --> pdb=" O MET A 153 " (cutoff:3.500A) removed outlier: 7.033A pdb=" N LEU A 141 " --> pdb=" O LEU A 244 " (cutoff:3.500A) removed outlier: 7.198A pdb=" N ARG A 246 " --> pdb=" O LEU A 141 " (cutoff:3.500A) removed outlier: 6.167A pdb=" N VAL A 143 " --> pdb=" O ARG A 246 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA5 Processing sheet with id=AA6, first strand: chain 'A' and resid 311 through 319 removed outlier: 5.618A pdb=" N ILE A 312 " --> pdb=" O THR A 599 " (cutoff:3.500A) removed outlier: 7.407A pdb=" N THR A 599 " --> pdb=" O ILE A 312 " (cutoff:3.500A) removed outlier: 5.868A pdb=" N GLN A 314 " --> pdb=" O VAL A 597 " (cutoff:3.500A) removed outlier: 6.891A pdb=" N VAL A 597 " --> pdb=" O GLN A 314 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N SER A 316 " --> pdb=" O VAL A 595 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N GLY A 594 " --> pdb=" O GLN A 613 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N TYR A 612 " --> pdb=" O CYS A 649 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 324 through 327 removed outlier: 4.054A pdb=" N GLU A 324 " --> pdb=" O CYS A 538 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N GLY A 550 " --> pdb=" O VAL A 539 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N THR A 588 " --> pdb=" O VAL A 551 " (cutoff:3.500A) removed outlier: 6.975A pdb=" N PHE A 565 " --> pdb=" O PHE B 43 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 376 through 380 removed outlier: 3.682A pdb=" N THR A 376 " --> pdb=" O ALA A 435 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ALA A 435 " --> pdb=" O THR A 376 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N LYS A 378 " --> pdb=" O VAL A 433 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N PHE A 400 " --> pdb=" O VAL A 510 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N GLU A 516 " --> pdb=" O ASN A 394 " (cutoff:3.500A) removed outlier: 5.701A pdb=" N ASN A 394 " --> pdb=" O GLU A 516 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 473 through 474 Processing sheet with id=AB1, first strand: chain 'A' and resid 654 through 655 removed outlier: 6.387A pdb=" N GLU A 654 " --> pdb=" O ALA A 694 " (cutoff:3.500A) removed outlier: 7.067A pdb=" N ILE A 670 " --> pdb=" O ILE A 666 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 711 through 728 removed outlier: 6.917A pdb=" N SER A 711 " --> pdb=" O THR A1076 " (cutoff:3.500A) removed outlier: 6.977A pdb=" N THR A1076 " --> pdb=" O SER A 711 " (cutoff:3.500A) removed outlier: 6.693A pdb=" N ALA A 713 " --> pdb=" O ASN A1074 " (cutoff:3.500A) removed outlier: 7.161A pdb=" N ASN A1074 " --> pdb=" O ALA A 713 " (cutoff:3.500A) removed outlier: 5.854A pdb=" N GLU A1072 " --> pdb=" O PRO A 715 " (cutoff:3.500A) removed outlier: 6.270A pdb=" N ASN A 717 " --> pdb=" O ALA A1070 " (cutoff:3.500A) removed outlier: 6.490A pdb=" N TYR A1067 " --> pdb=" O HIS A1048 " (cutoff:3.500A) removed outlier: 5.596A pdb=" N HIS A1048 " --> pdb=" O TYR A1067 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 735 through 736 Processing sheet with id=AB4, first strand: chain 'A' and resid 788 through 789 removed outlier: 5.838A pdb=" N ILE A 788 " --> pdb=" O ASN C 703 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB4 Processing sheet with id=AB5, first strand: chain 'A' and resid 1120 through 1122 removed outlier: 6.811A pdb=" N ALA A1080 " --> pdb=" O VAL A1133 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'A' and resid 1095 through 1097 removed outlier: 3.639A pdb=" N GLN A1113 " --> pdb=" O VAL A1104 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'B' and resid 28 through 31 removed outlier: 3.790A pdb=" N SER B 31 " --> pdb=" O SER B 60 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N SER B 60 " --> pdb=" O SER B 31 " (cutoff:3.500A) removed outlier: 8.207A pdb=" N ASN B 61 " --> pdb=" O TYR B 269 " (cutoff:3.500A) removed outlier: 6.024A pdb=" N TYR B 269 " --> pdb=" O ASN B 61 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N ILE B 197 " --> pdb=" O TYR B 200 " (cutoff:3.500A) removed outlier: 5.927A pdb=" N SER B 205 " --> pdb=" O PRO B 225 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'B' and resid 48 through 55 removed outlier: 3.641A pdb=" N ASP B 53 " --> pdb=" O ARG B 273 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N ARG B 273 " --> pdb=" O ASP B 53 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N ASP B 287 " --> pdb=" O LYS B 278 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'B' and resid 84 through 85 removed outlier: 3.776A pdb=" N TYR B 144 " --> pdb=" O MET B 153 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N MET B 153 " --> pdb=" O TYR B 144 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'B' and resid 84 through 85 removed outlier: 3.715A pdb=" N GLY B 103 " --> pdb=" O LEU B 241 " (cutoff:3.500A) removed outlier: 6.345A pdb=" N ALA B 243 " --> pdb=" O ILE B 101 " (cutoff:3.500A) removed outlier: 6.216A pdb=" N ILE B 101 " --> pdb=" O ALA B 243 " (cutoff:3.500A) removed outlier: 7.376A pdb=" N ARG B 102 " --> pdb=" O ASN B 121 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N ASN B 121 " --> pdb=" O ARG B 102 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N SER B 116 " --> pdb=" O CYS B 131 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'B' and resid 311 through 319 removed outlier: 5.337A pdb=" N ILE B 312 " --> pdb=" O THR B 599 " (cutoff:3.500A) removed outlier: 7.279A pdb=" N THR B 599 " --> pdb=" O ILE B 312 " (cutoff:3.500A) removed outlier: 5.554A pdb=" N GLN B 314 " --> pdb=" O VAL B 597 " (cutoff:3.500A) removed outlier: 6.490A pdb=" N VAL B 597 " --> pdb=" O GLN B 314 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N SER B 316 " --> pdb=" O VAL B 595 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'B' and resid 324 through 327 removed outlier: 4.275A pdb=" N GLU B 324 " --> pdb=" O CYS B 538 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N GLU B 583 " --> pdb=" O ASP B 578 " (cutoff:3.500A) removed outlier: 5.303A pdb=" N ASP B 574 " --> pdb=" O ILE B 587 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N ALA B 575 " --> pdb=" O GLY B 566 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'B' and resid 354 through 358 removed outlier: 4.266A pdb=" N CYS B 432 " --> pdb=" O LEU B 513 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N LYS B 378 " --> pdb=" O VAL B 433 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ALA B 435 " --> pdb=" O THR B 376 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'B' and resid 452 through 454 Processing sheet with id=AC6, first strand: chain 'B' and resid 473 through 474 Processing sheet with id=AC7, first strand: chain 'B' and resid 654 through 655 removed outlier: 4.141A pdb=" N SER B 691 " --> pdb=" O GLN B 675 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N GLN B 675 " --> pdb=" O SER B 691 " (cutoff:3.500A) removed outlier: 6.317A pdb=" N ILE B 670 " --> pdb=" O ILE B 666 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ILE B 664 " --> pdb=" O ALA B 672 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'B' and resid 702 through 704 removed outlier: 3.632A pdb=" N ASN B 703 " --> pdb=" O ILE C 788 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N LYS C 790 " --> pdb=" O ASN B 703 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC8 Processing sheet with id=AC9, first strand: chain 'B' and resid 711 through 715 removed outlier: 3.675A pdb=" N ILE B 714 " --> pdb=" O LYS B1073 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'B' and resid 718 through 727 removed outlier: 3.568A pdb=" N MET B1050 " --> pdb=" O VAL B1065 " (cutoff:3.500A) removed outlier: 6.447A pdb=" N TYR B1067 " --> pdb=" O HIS B1048 " (cutoff:3.500A) removed outlier: 5.685A pdb=" N HIS B1048 " --> pdb=" O TYR B1067 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'B' and resid 733 through 736 removed outlier: 4.549A pdb=" N LYS B 733 " --> pdb=" O LEU B 861 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'B' and resid 1080 through 1081 removed outlier: 6.504A pdb=" N ALA B1080 " --> pdb=" O VAL B1133 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD3 Processing sheet with id=AD4, first strand: chain 'B' and resid 1095 through 1096 removed outlier: 3.651A pdb=" N GLN B1113 " --> pdb=" O VAL B1104 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'C' and resid 28 through 30 removed outlier: 7.356A pdb=" N ASN C 61 " --> pdb=" O TYR C 269 " (cutoff:3.500A) removed outlier: 5.536A pdb=" N TYR C 269 " --> pdb=" O ASN C 61 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N THR C 63 " --> pdb=" O VAL C 267 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N ALA C 264 " --> pdb=" O THR C 95 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N PHE C 194 " --> pdb=" O VAL C 90 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N VAL C 227 " --> pdb=" O ILE C 203 " (cutoff:3.500A) removed outlier: 6.098A pdb=" N SER C 205 " --> pdb=" O PRO C 225 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'C' and resid 48 through 55 removed outlier: 3.531A pdb=" N ASP C 53 " --> pdb=" O ARG C 273 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ARG C 273 " --> pdb=" O ASP C 53 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N PHE C 55 " --> pdb=" O GLN C 271 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ASP C 287 " --> pdb=" O LYS C 278 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'C' and resid 84 through 85 removed outlier: 3.828A pdb=" N SER C 116 " --> pdb=" O CYS C 131 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N VAL C 126 " --> pdb=" O SER C 172 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'C' and resid 133 through 135 removed outlier: 6.577A pdb=" N GLN C 134 " --> pdb=" O SER C 161 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'C' and resid 152 through 154 removed outlier: 4.125A pdb=" N MET C 153 " --> pdb=" O TYR C 144 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N TYR C 144 " --> pdb=" O MET C 153 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N LEU C 141 " --> pdb=" O LEU C 244 " (cutoff:3.500A) removed outlier: 7.196A pdb=" N ARG C 246 " --> pdb=" O LEU C 141 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N VAL C 143 " --> pdb=" O ARG C 246 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD9 Processing sheet with id=AE1, first strand: chain 'C' and resid 311 through 315 removed outlier: 3.684A pdb=" N VAL C 595 " --> pdb=" O THR C 315 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'C' and resid 324 through 328 removed outlier: 4.468A pdb=" N GLU C 324 " --> pdb=" O CYS C 538 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N VAL C 539 " --> pdb=" O GLY C 550 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N GLY C 550 " --> pdb=" O VAL C 539 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N PHE C 541 " --> pdb=" O GLY C 548 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLY C 548 " --> pdb=" O PHE C 541 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'C' and resid 354 through 357 removed outlier: 3.897A pdb=" N ASN C 354 " --> pdb=" O SER C 399 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N ASN C 394 " --> pdb=" O GLU C 516 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N GLU C 516 " --> pdb=" O ASN C 394 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'C' and resid 452 through 454 Processing sheet with id=AE5, first strand: chain 'C' and resid 473 through 474 Processing sheet with id=AE6, first strand: chain 'C' and resid 665 through 667 removed outlier: 6.183A pdb=" N ILE C 670 " --> pdb=" O ILE C 666 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N GLN C 675 " --> pdb=" O SER C 691 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N SER C 691 " --> pdb=" O GLN C 675 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'C' and resid 711 through 727 removed outlier: 3.847A pdb=" N ILE C 714 " --> pdb=" O LYS C1073 " (cutoff:3.500A) removed outlier: 6.428A pdb=" N GLN C1071 " --> pdb=" O THR C 716 " (cutoff:3.500A) removed outlier: 6.558A pdb=" N PHE C 718 " --> pdb=" O PRO C1069 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ILE C 720 " --> pdb=" O TYR C1067 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N TYR C1067 " --> pdb=" O ILE C 720 " (cutoff:3.500A) removed outlier: 6.954A pdb=" N VAL C 722 " --> pdb=" O VAL C1065 " (cutoff:3.500A) removed outlier: 6.883A pdb=" N VAL C1065 " --> pdb=" O VAL C 722 " (cutoff:3.500A) removed outlier: 6.919A pdb=" N THR C 724 " --> pdb=" O LEU C1063 " (cutoff:3.500A) removed outlier: 7.041A pdb=" N LEU C1063 " --> pdb=" O THR C 724 " (cutoff:3.500A) removed outlier: 6.940A pdb=" N ILE C 726 " --> pdb=" O VAL C1061 " (cutoff:3.500A) removed outlier: 7.069A pdb=" N VAL C1061 " --> pdb=" O ILE C 726 " (cutoff:3.500A) removed outlier: 6.585A pdb=" N TYR C1067 " --> pdb=" O HIS C1048 " (cutoff:3.500A) removed outlier: 5.638A pdb=" N HIS C1048 " --> pdb=" O TYR C1067 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'C' and resid 733 through 736 removed outlier: 4.419A pdb=" N LYS C 733 " --> pdb=" O LEU C 861 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'C' and resid 1081 through 1082 removed outlier: 4.997A pdb=" N ALA C1087 " --> pdb=" O SER C1123 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'C' and resid 1094 through 1097 removed outlier: 3.695A pdb=" N GLN C1113 " --> pdb=" O VAL C1104 " (cutoff:3.500A) 875 hydrogen bonds defined for protein. 2463 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: 11.18 Time building geometry restraints manager: 12.49 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.81 - 1.03: 1 1.03 - 1.24: 3586 1.24 - 1.46: 9572 1.46 - 1.67: 12998 1.67 - 1.89: 144 Bond restraints: 26301 Sorted by residual: bond pdb=" C ASP A1146 " pdb=" O ASP A1146 " ideal model delta sigma weight residual 1.231 1.865 -0.634 2.00e-02 2.50e+03 1.00e+03 bond pdb=" C ASP B1146 " pdb=" O ASP B1146 " ideal model delta sigma weight residual 1.231 0.810 0.421 2.00e-02 2.50e+03 4.44e+02 bond pdb=" C ASP C1146 " pdb=" O ASP C1146 " ideal model delta sigma weight residual 1.231 1.609 -0.378 2.00e-02 2.50e+03 3.57e+02 bond pdb=" N PHE A 338 " pdb=" CA PHE A 338 " ideal model delta sigma weight residual 1.459 1.363 0.096 1.28e-02 6.10e+03 5.60e+01 bond pdb=" C SER A 940 " pdb=" O SER A 940 " ideal model delta sigma weight residual 1.237 1.157 0.079 1.17e-02 7.31e+03 4.60e+01 ... (remaining 26296 not shown) Histogram of bond angle deviations from ideal: 86.64 - 100.12: 13 100.12 - 113.60: 14730 113.60 - 127.08: 20836 127.08 - 140.56: 227 140.56 - 154.03: 2 Bond angle restraints: 35808 Sorted by residual: angle pdb=" C CYS A 336 " pdb=" N PRO A 337 " pdb=" CA PRO A 337 " ideal model delta sigma weight residual 119.84 154.03 -34.19 1.25e+00 6.40e-01 7.48e+02 angle pdb=" CA ASP A1146 " pdb=" C ASP A1146 " pdb=" O ASP A1146 " ideal model delta sigma weight residual 120.80 86.64 34.16 1.70e+00 3.46e-01 4.04e+02 angle pdb=" C LYS A 462 " pdb=" N PRO A 463 " pdb=" CA PRO A 463 " ideal model delta sigma weight residual 119.76 105.62 14.14 1.03e+00 9.43e-01 1.88e+02 angle pdb=" CA ASP B1146 " pdb=" C ASP B1146 " pdb=" O ASP B1146 " ideal model delta sigma weight residual 120.80 142.51 -21.71 1.70e+00 3.46e-01 1.63e+02 angle pdb=" CA CYS B 617 " pdb=" C CYS B 617 " pdb=" O CYS B 617 " ideal model delta sigma weight residual 119.97 105.49 14.48 1.15e+00 7.56e-01 1.59e+02 ... (remaining 35803 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 24.21: 15211 24.21 - 48.42: 834 48.42 - 72.63: 114 72.63 - 96.84: 40 96.84 - 121.05: 12 Dihedral angle restraints: 16211 sinusoidal: 6844 harmonic: 9367 Sorted by residual: dihedral pdb=" CB CYS B 391 " pdb=" SG CYS B 391 " pdb=" SG CYS B 525 " pdb=" CB CYS B 525 " ideal model delta sinusoidal sigma weight residual -86.00 -6.61 -79.39 1 1.00e+01 1.00e-02 7.83e+01 dihedral pdb=" C LEU B 335 " pdb=" N LEU B 335 " pdb=" CA LEU B 335 " pdb=" CB LEU B 335 " ideal model delta harmonic sigma weight residual -122.60 -136.70 14.10 0 2.50e+00 1.60e-01 3.18e+01 dihedral pdb=" CB CYS C 662 " pdb=" SG CYS C 662 " pdb=" SG CYS C 671 " pdb=" CB CYS C 671 " ideal model delta sinusoidal sigma weight residual -86.00 -40.27 -45.73 1 1.00e+01 1.00e-02 2.90e+01 ... (remaining 16208 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.781: 4179 0.781 - 1.563: 1 1.563 - 2.344: 0 2.344 - 3.126: 0 3.126 - 3.907: 1 Chirality restraints: 4181 Sorted by residual: chirality pdb=" C1 NAG J 1 " pdb=" ND2 ASN B 331 " pdb=" C2 NAG J 1 " pdb=" O5 NAG J 1 " both_signs ideal model delta sigma weight residual False -2.40 1.51 -3.91 2.00e-01 2.50e+01 3.82e+02 chirality pdb=" C1 NAG G 2 " pdb=" O4 NAG G 1 " pdb=" C2 NAG G 2 " pdb=" O5 NAG G 2 " both_signs ideal model delta sigma weight residual False -2.40 -2.24 -0.16 2.00e-02 2.50e+03 6.31e+01 chirality pdb=" C1 NAG E 2 " pdb=" O4 NAG E 1 " pdb=" C2 NAG E 2 " pdb=" O5 NAG E 2 " both_signs ideal model delta sigma weight residual False -2.40 -2.25 -0.15 2.00e-02 2.50e+03 5.77e+01 ... (remaining 4178 not shown) Planarity restraints: 4618 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB PHE C 347 " -0.025 2.00e-02 2.50e+03 6.37e-02 7.10e+01 pdb=" CG PHE C 347 " 0.024 2.00e-02 2.50e+03 pdb=" CD1 PHE C 347 " -0.056 2.00e-02 2.50e+03 pdb=" CD2 PHE C 347 " 0.100 2.00e-02 2.50e+03 pdb=" CE1 PHE C 347 " 0.046 2.00e-02 2.50e+03 pdb=" CE2 PHE C 347 " -0.108 2.00e-02 2.50e+03 pdb=" CZ PHE C 347 " 0.019 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA SER B 940 " -0.032 2.00e-02 2.50e+03 6.51e-02 4.24e+01 pdb=" C SER B 940 " 0.113 2.00e-02 2.50e+03 pdb=" O SER B 940 " -0.043 2.00e-02 2.50e+03 pdb=" N THR B 941 " -0.038 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB PHE B 643 " 0.048 2.00e-02 2.50e+03 3.97e-02 2.76e+01 pdb=" CG PHE B 643 " -0.022 2.00e-02 2.50e+03 pdb=" CD1 PHE B 643 " -0.045 2.00e-02 2.50e+03 pdb=" CD2 PHE B 643 " -0.011 2.00e-02 2.50e+03 pdb=" CE1 PHE B 643 " -0.006 2.00e-02 2.50e+03 pdb=" CE2 PHE B 643 " -0.033 2.00e-02 2.50e+03 pdb=" CZ PHE B 643 " 0.070 2.00e-02 2.50e+03 ... (remaining 4615 not shown) Histogram of nonbonded interaction distances: 1.10 - 1.86: 46 1.86 - 2.62: 711 2.62 - 3.38: 35221 3.38 - 4.14: 59565 4.14 - 4.90: 104952 Nonbonded interactions: 200495 Sorted by model distance: nonbonded pdb=" CE2 PHE B 643 " pdb=" ND1 HIS B 655 " model vdw 1.100 3.420 nonbonded pdb=" CG2 THR A1116 " pdb=" CB TYR A1138 " model vdw 1.154 3.860 nonbonded pdb=" OH TYR A 37 " pdb=" NZ LYS A 195 " model vdw 1.204 2.520 nonbonded pdb=" CD2 PHE C 347 " pdb=" NH1 ARG C 509 " model vdw 1.222 3.420 nonbonded pdb=" CG TRP B1102 " pdb=" ND2 ASN B1135 " model vdw 1.231 3.340 ... (remaining 200490 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = (chain 'A' and (resid 15 through 402 or (resid 403 and (name N or name CA or nam \ e C or name O or name CB )) or resid 404 through 515 or resid 523 through 579 or \ (resid 580 and (name N or name CA or name C or name O or name CB )) or resid 58 \ 1 through 616 or (resid 617 and (name N or name CA or name C or name CB or name \ SG )) or resid 618 through 939 or (resid 940 through 944 and (name N or name CA \ or name C or name O or name CB )) or resid 945 through 1146 or resid 1301 throug \ h 1307)) selection = (chain 'B' and (resid 15 through 402 or (resid 403 and (name N or name CA or nam \ e C or name O or name CB )) or resid 404 through 616 or (resid 617 and (name N o \ r name CA or name C or name CB or name SG )) or resid 618 through 621 or resid 6 \ 41 through 827 or resid 854 through 939 or (resid 940 through 944 and (name N or \ name CA or name C or name O or name CB )) or resid 945 through 1146 or resid 13 \ 01 through 1307)) selection = (chain 'C' and (resid 15 through 515 or resid 523 through 579 or (resid 580 and \ (name N or name CA or name C or name O or name CB )) or resid 581 through 827 or \ resid 854 through 1146 or resid 1301 through 1307)) } ncs_group { reference = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'N' selection = chain 'O' selection = chain 'P' } 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=0.00 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: 10.270 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.030 Extract box with map and model: 1.230 Check model and map are aligned: 0.220 Set scattering table: 0.270 Process input model: 75.640 Find NCS groups from input model: 3.270 Set up NCS constraints: 0.130 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.670 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 93.730 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6851 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 : 0.012 0.634 26301 Z= 0.836 Angle : 1.533 34.195 35808 Z= 0.986 Chirality : 0.112 3.907 4181 Planarity : 0.007 0.066 4587 Dihedral : 14.987 121.055 10078 Min Nonbonded Distance : 1.100 Molprobity Statistics. All-atom Clashscore : 60.68 Ramachandran Plot: Outliers : 0.53 % Allowed : 3.67 % Favored : 95.80 % Rotamer: Outliers : 8.63 % Allowed : 11.35 % Favored : 80.02 % Cbeta Deviations : 0.37 % 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: 0.79 (0.14), residues: 3187 helix: 3.29 (0.18), residues: 646 sheet: 1.41 (0.21), residues: 635 loop : -0.84 (0.13), residues: 1906 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.067 0.006 TRP B1102 HIS 0.046 0.006 HIS B1048 PHE 0.108 0.006 PHE C 347 TYR 0.059 0.005 TYR A 741 ARG 0.034 0.003 ARG C 355 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6374 Ramachandran restraints generated. 3187 Oldfield, 0 Emsley, 3187 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6374 Ramachandran restraints generated. 3187 Oldfield, 0 Emsley, 3187 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1075 residues out of total 2812 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 241 poor density : 834 time to evaluate : 2.908 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "CYS C 617 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 127 VAL cc_start: 0.8473 (t) cc_final: 0.8105 (m) REVERT: A 200 TYR cc_start: 0.7097 (OUTLIER) cc_final: 0.6835 (m-80) REVERT: A 228 ASP cc_start: 0.7936 (m-30) cc_final: 0.7538 (t0) REVERT: A 298 GLU cc_start: 0.6753 (tt0) cc_final: 0.6488 (tt0) REVERT: A 317 ASN cc_start: 0.7320 (m-40) cc_final: 0.6450 (m-40) REVERT: A 321 GLN cc_start: 0.7483 (mm110) cc_final: 0.7179 (mm110) REVERT: A 418 ILE cc_start: 0.7785 (tt) cc_final: 0.7478 (tt) REVERT: A 465 GLU cc_start: 0.8121 (OUTLIER) cc_final: 0.7281 (mm-30) REVERT: A 610 VAL cc_start: 0.8445 (t) cc_final: 0.8232 (p) REVERT: A 671 CYS cc_start: 0.5618 (m) cc_final: 0.5355 (m) REVERT: A 708 SER cc_start: 0.7546 (t) cc_final: 0.7213 (m) REVERT: A 822 LEU cc_start: 0.8520 (mt) cc_final: 0.8304 (mt) REVERT: A 900 MET cc_start: 0.7292 (OUTLIER) cc_final: 0.6766 (mtt) REVERT: A 980 ILE cc_start: 0.8209 (mm) cc_final: 0.7930 (mt) REVERT: A 1004 LEU cc_start: 0.8363 (OUTLIER) cc_final: 0.7946 (tt) REVERT: A 1029 MET cc_start: 0.7895 (mmm) cc_final: 0.7687 (tpt) REVERT: A 1096 VAL cc_start: 0.8256 (m) cc_final: 0.8021 (t) REVERT: A 1113 GLN cc_start: 0.7325 (mt0) cc_final: 0.6923 (mt0) REVERT: B 46 SER cc_start: 0.7971 (m) cc_final: 0.7693 (t) REVERT: B 52 GLN cc_start: 0.7726 (tm-30) cc_final: 0.7435 (tm-30) REVERT: B 54 LEU cc_start: 0.8376 (mp) cc_final: 0.8052 (mt) REVERT: B 55 PHE cc_start: 0.6843 (m-80) cc_final: 0.6542 (m-10) REVERT: B 61 ASN cc_start: 0.6597 (OUTLIER) cc_final: 0.6226 (p0) REVERT: B 92 PHE cc_start: 0.7291 (OUTLIER) cc_final: 0.7038 (t80) REVERT: B 122 ASN cc_start: 0.2368 (OUTLIER) cc_final: 0.2028 (t0) REVERT: B 170 TYR cc_start: 0.7810 (OUTLIER) cc_final: 0.7351 (t80) REVERT: B 191 GLU cc_start: 0.6092 (mp0) cc_final: 0.5802 (mp0) REVERT: B 193 VAL cc_start: 0.8356 (OUTLIER) cc_final: 0.7618 (m) REVERT: B 205 SER cc_start: 0.8100 (t) cc_final: 0.7879 (p) REVERT: B 274 THR cc_start: 0.6330 (m) cc_final: 0.6114 (m) REVERT: B 278 LYS cc_start: 0.8195 (tttm) cc_final: 0.7989 (tttm) REVERT: B 281 GLU cc_start: 0.6815 (tp30) cc_final: 0.6580 (tp30) REVERT: B 539 VAL cc_start: 0.6977 (OUTLIER) cc_final: 0.6614 (t) REVERT: B 578 ASP cc_start: 0.7321 (p0) cc_final: 0.7023 (p0) REVERT: B 581 THR cc_start: 0.7135 (OUTLIER) cc_final: 0.6803 (p) REVERT: B 584 ILE cc_start: 0.7607 (OUTLIER) cc_final: 0.7158 (mp) REVERT: B 716 THR cc_start: 0.7718 (p) cc_final: 0.7355 (m) REVERT: B 735 SER cc_start: 0.7181 (t) cc_final: 0.6977 (p) REVERT: B 864 LEU cc_start: 0.8039 (tp) cc_final: 0.7505 (tp) REVERT: B 992 GLN cc_start: 0.8409 (OUTLIER) cc_final: 0.7209 (mp10) REVERT: B 1023 ASN cc_start: 0.7609 (m-40) cc_final: 0.7331 (m-40) REVERT: B 1086 LYS cc_start: 0.7789 (mtmt) cc_final: 0.7343 (mtmt) REVERT: B 1117 THR cc_start: 0.8059 (m) cc_final: 0.7699 (p) REVERT: C 46 SER cc_start: 0.7893 (m) cc_final: 0.7629 (p) REVERT: C 63 THR cc_start: 0.6928 (OUTLIER) cc_final: 0.6368 (p) REVERT: C 105 ILE cc_start: 0.7652 (mp) cc_final: 0.7123 (mt) REVERT: C 120 VAL cc_start: 0.7992 (t) cc_final: 0.7750 (m) REVERT: C 221 SER cc_start: 0.8181 (m) cc_final: 0.7960 (p) REVERT: C 231 ILE cc_start: 0.6971 (OUTLIER) cc_final: 0.6604 (mp) REVERT: C 355 ARG cc_start: 0.7134 (OUTLIER) cc_final: 0.6390 (ttp-110) REVERT: C 377 PHE cc_start: 0.7930 (t80) cc_final: 0.7414 (t80) REVERT: C 492 LEU cc_start: 0.7130 (OUTLIER) cc_final: 0.6720 (pt) REVERT: C 505 TYR cc_start: 0.7122 (t80) cc_final: 0.6758 (t80) REVERT: C 513 LEU cc_start: 0.8180 (OUTLIER) cc_final: 0.7641 (mt) REVERT: C 588 THR cc_start: 0.8337 (m) cc_final: 0.7885 (p) REVERT: C 642 VAL cc_start: 0.8276 (m) cc_final: 0.8034 (t) REVERT: C 660 TYR cc_start: 0.7934 (OUTLIER) cc_final: 0.7450 (m-80) REVERT: C 692 ILE cc_start: 0.8210 (mp) cc_final: 0.7759 (mt) REVERT: C 704 SER cc_start: 0.8556 (t) cc_final: 0.8203 (p) REVERT: C 707 TYR cc_start: 0.7671 (t80) cc_final: 0.7192 (t80) REVERT: C 716 THR cc_start: 0.7930 (p) cc_final: 0.7600 (t) REVERT: C 748 GLU cc_start: 0.6794 (mt-10) cc_final: 0.6350 (mt-10) REVERT: C 752 LEU cc_start: 0.7717 (mp) cc_final: 0.7033 (mt) REVERT: C 755 GLN cc_start: 0.6954 (mt0) cc_final: 0.6595 (mt0) REVERT: C 823 PHE cc_start: 0.7356 (t80) cc_final: 0.7094 (t80) REVERT: C 884 SER cc_start: 0.8594 (m) cc_final: 0.8356 (p) REVERT: C 900 MET cc_start: 0.7653 (mtp) cc_final: 0.7373 (mtp) REVERT: C 981 LEU cc_start: 0.8425 (OUTLIER) cc_final: 0.7368 (mp) REVERT: C 990 GLU cc_start: 0.6918 (mm-30) cc_final: 0.6581 (mm-30) REVERT: C 1000 ARG cc_start: 0.8078 (mtt180) cc_final: 0.7384 (mtt180) REVERT: C 1045 LYS cc_start: 0.8037 (mmmt) cc_final: 0.7814 (mmmt) outliers start: 241 outliers final: 126 residues processed: 1006 average time/residue: 0.3792 time to fit residues: 600.6814 Evaluate side-chains 881 residues out of total 2812 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 146 poor density : 735 time to evaluate : 2.557 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 37 TYR Chi-restraints excluded: chain A residue 43 PHE Chi-restraints excluded: chain A residue 86 PHE Chi-restraints excluded: chain A residue 91 TYR Chi-restraints excluded: chain A residue 99 ASN Chi-restraints excluded: chain A residue 104 TRP Chi-restraints excluded: chain A residue 130 VAL Chi-restraints excluded: chain A residue 136 CYS Chi-restraints excluded: chain A residue 200 TYR Chi-restraints excluded: chain A residue 212 LEU Chi-restraints excluded: chain A residue 215 ASP Chi-restraints excluded: chain A residue 235 ILE Chi-restraints excluded: chain A residue 271 GLN Chi-restraints excluded: chain A residue 299 THR Chi-restraints excluded: chain A residue 318 PHE Chi-restraints excluded: chain A residue 338 PHE Chi-restraints excluded: chain A residue 353 TRP Chi-restraints excluded: chain A residue 387 LEU Chi-restraints excluded: chain A residue 390 LEU Chi-restraints excluded: chain A residue 445 VAL Chi-restraints excluded: chain A residue 465 GLU Chi-restraints excluded: chain A residue 515 PHE Chi-restraints excluded: chain A residue 559 PHE Chi-restraints excluded: chain A residue 580 GLN Chi-restraints excluded: chain A residue 611 LEU Chi-restraints excluded: chain A residue 654 GLU Chi-restraints excluded: chain A residue 693 ILE Chi-restraints excluded: chain A residue 699 LEU Chi-restraints excluded: chain A residue 709 ASN Chi-restraints excluded: chain A residue 900 MET Chi-restraints excluded: chain A residue 909 ILE Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 959 LEU Chi-restraints excluded: chain A residue 961 THR Chi-restraints excluded: chain A residue 964 LYS Chi-restraints excluded: chain A residue 992 GLN Chi-restraints excluded: chain A residue 1004 LEU Chi-restraints excluded: chain A residue 1067 TYR Chi-restraints excluded: chain A residue 1072 GLU Chi-restraints excluded: chain A residue 1092 GLU Chi-restraints excluded: chain A residue 1098 ASN Chi-restraints excluded: chain A residue 1101 HIS Chi-restraints excluded: chain A residue 1106 GLN Chi-restraints excluded: chain A residue 1115 ILE Chi-restraints excluded: chain B residue 32 PHE Chi-restraints excluded: chain B residue 43 PHE Chi-restraints excluded: chain B residue 61 ASN Chi-restraints excluded: chain B residue 86 PHE Chi-restraints excluded: chain B residue 92 PHE Chi-restraints excluded: chain B residue 95 THR Chi-restraints excluded: chain B residue 101 ILE Chi-restraints excluded: chain B residue 104 TRP Chi-restraints excluded: chain B residue 117 LEU Chi-restraints excluded: chain B residue 122 ASN Chi-restraints excluded: chain B residue 133 PHE Chi-restraints excluded: chain B residue 141 LEU Chi-restraints excluded: chain B residue 165 ASN Chi-restraints excluded: chain B residue 170 TYR Chi-restraints excluded: chain B residue 175 PHE Chi-restraints excluded: chain B residue 193 VAL Chi-restraints excluded: chain B residue 197 ILE Chi-restraints excluded: chain B residue 200 TYR Chi-restraints excluded: chain B residue 207 HIS Chi-restraints excluded: chain B residue 216 LEU Chi-restraints excluded: chain B residue 218 GLN Chi-restraints excluded: chain B residue 235 ILE Chi-restraints excluded: chain B residue 265 TYR Chi-restraints excluded: chain B residue 291 CYS Chi-restraints excluded: chain B residue 318 PHE Chi-restraints excluded: chain B residue 335 LEU Chi-restraints excluded: chain B residue 539 VAL Chi-restraints excluded: chain B residue 581 THR Chi-restraints excluded: chain B residue 583 GLU Chi-restraints excluded: chain B residue 584 ILE Chi-restraints excluded: chain B residue 611 LEU Chi-restraints excluded: chain B residue 643 PHE Chi-restraints excluded: chain B residue 695 TYR Chi-restraints excluded: chain B residue 699 LEU Chi-restraints excluded: chain B residue 709 ASN Chi-restraints excluded: chain B residue 858 LEU Chi-restraints excluded: chain B residue 933 LYS Chi-restraints excluded: chain B residue 992 GLN Chi-restraints excluded: chain B residue 1018 ILE Chi-restraints excluded: chain B residue 1072 GLU Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain B residue 1106 GLN Chi-restraints excluded: chain B residue 1128 VAL Chi-restraints excluded: chain C residue 32 PHE Chi-restraints excluded: chain C residue 38 TYR Chi-restraints excluded: chain C residue 43 PHE Chi-restraints excluded: chain C residue 63 THR Chi-restraints excluded: chain C residue 96 GLU Chi-restraints excluded: chain C residue 104 TRP Chi-restraints excluded: chain C residue 117 LEU Chi-restraints excluded: chain C residue 125 ASN Chi-restraints excluded: chain C residue 204 TYR Chi-restraints excluded: chain C residue 210 ILE Chi-restraints excluded: chain C residue 220 PHE Chi-restraints excluded: chain C residue 223 LEU Chi-restraints excluded: chain C residue 224 GLU Chi-restraints excluded: chain C residue 231 ILE Chi-restraints excluded: chain C residue 234 ASN Chi-restraints excluded: chain C residue 266 TYR Chi-restraints excluded: chain C residue 291 CYS Chi-restraints excluded: chain C residue 301 CYS Chi-restraints excluded: chain C residue 314 GLN Chi-restraints excluded: chain C residue 317 ASN Chi-restraints excluded: chain C residue 318 PHE Chi-restraints excluded: chain C residue 355 ARG Chi-restraints excluded: chain C residue 360 ASN Chi-restraints excluded: chain C residue 374 PHE Chi-restraints excluded: chain C residue 385 THR Chi-restraints excluded: chain C residue 392 PHE Chi-restraints excluded: chain C residue 400 PHE Chi-restraints excluded: chain C residue 414 GLN Chi-restraints excluded: chain C residue 445 VAL Chi-restraints excluded: chain C residue 450 ASN Chi-restraints excluded: chain C residue 492 LEU Chi-restraints excluded: chain C residue 513 LEU Chi-restraints excluded: chain C residue 517 LEU Chi-restraints excluded: chain C residue 531 THR Chi-restraints excluded: chain C residue 541 PHE Chi-restraints excluded: chain C residue 546 LEU Chi-restraints excluded: chain C residue 557 LYS Chi-restraints excluded: chain C residue 563 GLN Chi-restraints excluded: chain C residue 567 ARG Chi-restraints excluded: chain C residue 585 LEU Chi-restraints excluded: chain C residue 611 LEU Chi-restraints excluded: chain C residue 655 HIS Chi-restraints excluded: chain C residue 658 ASN Chi-restraints excluded: chain C residue 660 TYR Chi-restraints excluded: chain C residue 699 LEU Chi-restraints excluded: chain C residue 745 ASP Chi-restraints excluded: chain C residue 786 LYS Chi-restraints excluded: chain C residue 921 LYS Chi-restraints excluded: chain C residue 931 ILE Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 981 LEU Chi-restraints excluded: chain C residue 992 GLN Chi-restraints excluded: chain C residue 1048 HIS Chi-restraints excluded: chain C residue 1092 GLU Chi-restraints excluded: chain C residue 1101 HIS Chi-restraints excluded: chain C residue 1104 VAL Chi-restraints excluded: chain C residue 1106 GLN Chi-restraints excluded: chain C residue 1116 THR Chi-restraints excluded: chain C residue 1141 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 321 random chunks: chunk 271 optimal weight: 0.5980 chunk 243 optimal weight: 0.5980 chunk 135 optimal weight: 0.9990 chunk 83 optimal weight: 0.5980 chunk 164 optimal weight: 0.5980 chunk 129 optimal weight: 0.8980 chunk 251 optimal weight: 0.5980 chunk 97 optimal weight: 0.9990 chunk 152 optimal weight: 3.9990 chunk 187 optimal weight: 0.5980 chunk 291 optimal weight: 0.8980 overall best weight: 0.5980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 87 ASN A 164 ASN ** A 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 321 GLN A 370 ASN A 409 GLN ** A 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 564 GLN A 613 GLN A 641 ASN A 675 GLN A 690 GLN A 751 ASN A 755 GLN A 762 GLN A 965 GLN A 969 ASN A1005 GLN A1010 GLN A1083 HIS A1108 ASN ** B 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 121 ASN B 122 ASN B 165 ASN B 211 ASN B 218 GLN B 245 HIS ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 501 ASN ** B 563 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 564 GLN B 606 ASN B 641 ASN B 675 GLN B 690 GLN B 762 GLN ** B 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 913 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 965 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 87 ASN C 125 ASN C 239 GLN C 314 GLN C 388 ASN C 394 ASN C 414 GLN C 544 ASN ** C 563 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 603 ASN C 751 ASN C 779 GLN ** C 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 955 ASN C 992 GLN ** C1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1005 GLN C1071 GLN C1125 ASN Total number of N/Q/H flips: 48 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6871 moved from start: 0.2635 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.108 26301 Z= 0.314 Angle : 0.798 15.847 35808 Z= 0.404 Chirality : 0.054 0.905 4181 Planarity : 0.005 0.048 4587 Dihedral : 12.498 106.113 4681 Min Nonbonded Distance : 2.032 Molprobity Statistics. All-atom Clashscore : 14.77 Ramachandran Plot: Outliers : 0.13 % Allowed : 2.35 % Favored : 97.52 % Rotamer: Outliers : 6.77 % Allowed : 16.72 % Favored : 76.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.40 (0.14), residues: 3187 helix: 2.65 (0.19), residues: 667 sheet: 1.18 (0.20), residues: 668 loop : -1.06 (0.13), residues: 1852 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP B1102 HIS 0.011 0.002 HIS B1048 PHE 0.037 0.003 PHE C 347 TYR 0.036 0.002 TYR B 265 ARG 0.018 0.001 ARG A 237 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6374 Ramachandran restraints generated. 3187 Oldfield, 0 Emsley, 3187 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6374 Ramachandran restraints generated. 3187 Oldfield, 0 Emsley, 3187 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 949 residues out of total 2812 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 189 poor density : 760 time to evaluate : 2.892 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "CYS C 617 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 29 THR cc_start: 0.7988 (t) cc_final: 0.6690 (p) REVERT: A 30 ASN cc_start: 0.8222 (t0) cc_final: 0.8021 (t0) REVERT: A 299 THR cc_start: 0.8341 (OUTLIER) cc_final: 0.8036 (m) REVERT: A 378 LYS cc_start: 0.7168 (mtpt) cc_final: 0.6702 (mtpt) REVERT: A 453 TYR cc_start: 0.7616 (p90) cc_final: 0.6361 (p90) REVERT: A 465 GLU cc_start: 0.7863 (OUTLIER) cc_final: 0.7155 (tp30) REVERT: A 596 SER cc_start: 0.8441 (m) cc_final: 0.7794 (p) REVERT: A 651 ILE cc_start: 0.8182 (mt) cc_final: 0.7960 (mm) REVERT: A 693 ILE cc_start: 0.8727 (OUTLIER) cc_final: 0.8283 (pt) REVERT: A 708 SER cc_start: 0.7414 (t) cc_final: 0.7181 (m) REVERT: A 737 ASP cc_start: 0.7553 (t0) cc_final: 0.7198 (t0) REVERT: A 781 VAL cc_start: 0.8510 (p) cc_final: 0.8189 (t) REVERT: A 790 LYS cc_start: 0.7598 (ttpt) cc_final: 0.7379 (mtpt) REVERT: A 819 GLU cc_start: 0.7084 (mt-10) cc_final: 0.6546 (mt-10) REVERT: A 896 ILE cc_start: 0.8201 (mt) cc_final: 0.7992 (tt) REVERT: A 900 MET cc_start: 0.6936 (mtt) cc_final: 0.6653 (mtm) REVERT: A 980 ILE cc_start: 0.8115 (mm) cc_final: 0.7755 (mt) REVERT: A 983 ARG cc_start: 0.8242 (OUTLIER) cc_final: 0.7897 (ttt180) REVERT: A 1004 LEU cc_start: 0.8360 (OUTLIER) cc_final: 0.7992 (tt) REVERT: A 1019 ARG cc_start: 0.7281 (tpp80) cc_final: 0.6892 (tpp80) REVERT: A 1033 VAL cc_start: 0.8494 (t) cc_final: 0.8194 (p) REVERT: A 1072 GLU cc_start: 0.7433 (OUTLIER) cc_final: 0.7019 (pm20) REVERT: A 1123 SER cc_start: 0.8360 (t) cc_final: 0.8142 (p) REVERT: B 46 SER cc_start: 0.8120 (m) cc_final: 0.7676 (t) REVERT: B 52 GLN cc_start: 0.7804 (tm-30) cc_final: 0.7590 (tm-30) REVERT: B 61 ASN cc_start: 0.6078 (OUTLIER) cc_final: 0.5662 (p0) REVERT: B 105 ILE cc_start: 0.7342 (OUTLIER) cc_final: 0.7087 (mt) REVERT: B 193 VAL cc_start: 0.8475 (OUTLIER) cc_final: 0.7693 (m) REVERT: B 270 LEU cc_start: 0.7602 (OUTLIER) cc_final: 0.7311 (mm) REVERT: B 274 THR cc_start: 0.7786 (m) cc_final: 0.7509 (p) REVERT: B 716 THR cc_start: 0.7869 (p) cc_final: 0.7603 (t) REVERT: B 725 GLU cc_start: 0.6455 (tt0) cc_final: 0.6161 (tt0) REVERT: B 735 SER cc_start: 0.7404 (t) cc_final: 0.7180 (p) REVERT: B 742 ILE cc_start: 0.8504 (mt) cc_final: 0.8237 (mt) REVERT: B 752 LEU cc_start: 0.8288 (mm) cc_final: 0.7975 (mt) REVERT: B 763 LEU cc_start: 0.8297 (OUTLIER) cc_final: 0.8013 (mt) REVERT: B 819 GLU cc_start: 0.6764 (mt-10) cc_final: 0.6511 (mt-10) REVERT: B 823 PHE cc_start: 0.7074 (m-80) cc_final: 0.6750 (m-10) REVERT: B 864 LEU cc_start: 0.7802 (tp) cc_final: 0.7044 (tp) REVERT: B 979 ASP cc_start: 0.6793 (t0) cc_final: 0.6571 (t0) REVERT: B 985 ASP cc_start: 0.7032 (p0) cc_final: 0.6758 (p0) REVERT: B 1028 LYS cc_start: 0.8069 (tppt) cc_final: 0.7578 (tttt) REVERT: B 1029 MET cc_start: 0.7940 (tpp) cc_final: 0.7654 (tpp) REVERT: B 1084 ASP cc_start: 0.6832 (p0) cc_final: 0.5819 (p0) REVERT: C 46 SER cc_start: 0.7855 (m) cc_final: 0.7598 (p) REVERT: C 63 THR cc_start: 0.6835 (OUTLIER) cc_final: 0.5921 (m) REVERT: C 120 VAL cc_start: 0.8034 (t) cc_final: 0.7826 (m) REVERT: C 134 GLN cc_start: 0.5680 (tp-100) cc_final: 0.5142 (tp-100) REVERT: C 205 SER cc_start: 0.8435 (m) cc_final: 0.8111 (p) REVERT: C 221 SER cc_start: 0.8282 (m) cc_final: 0.8036 (p) REVERT: C 340 GLU cc_start: 0.7158 (mt-10) cc_final: 0.6945 (mt-10) REVERT: C 378 LYS cc_start: 0.7551 (ptpt) cc_final: 0.7177 (ptpt) REVERT: C 380 TYR cc_start: 0.7137 (m-10) cc_final: 0.6830 (m-10) REVERT: C 393 THR cc_start: 0.7991 (OUTLIER) cc_final: 0.7678 (p) REVERT: C 394 ASN cc_start: 0.7552 (OUTLIER) cc_final: 0.7108 (t0) REVERT: C 436 TRP cc_start: 0.6547 (OUTLIER) cc_final: 0.5876 (p-90) REVERT: C 505 TYR cc_start: 0.7096 (t80) cc_final: 0.6874 (t80) REVERT: C 692 ILE cc_start: 0.8248 (mp) cc_final: 0.7965 (mt) REVERT: C 704 SER cc_start: 0.8544 (t) cc_final: 0.8175 (p) REVERT: C 707 TYR cc_start: 0.7617 (t80) cc_final: 0.7310 (t80) REVERT: C 748 GLU cc_start: 0.6422 (mt-10) cc_final: 0.6217 (mt-10) REVERT: C 752 LEU cc_start: 0.8148 (mp) cc_final: 0.7893 (mt) REVERT: C 805 ILE cc_start: 0.7957 (mm) cc_final: 0.7682 (mt) REVERT: C 884 SER cc_start: 0.8693 (m) cc_final: 0.8431 (p) REVERT: C 900 MET cc_start: 0.7211 (mtp) cc_final: 0.6921 (mtp) REVERT: C 981 LEU cc_start: 0.8420 (OUTLIER) cc_final: 0.7704 (mp) REVERT: C 1000 ARG cc_start: 0.8190 (mtt180) cc_final: 0.7898 (mtt-85) REVERT: C 1045 LYS cc_start: 0.7874 (mmmt) cc_final: 0.7634 (mmmm) outliers start: 189 outliers final: 94 residues processed: 875 average time/residue: 0.3672 time to fit residues: 503.3634 Evaluate side-chains 808 residues out of total 2812 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 110 poor density : 698 time to evaluate : 2.530 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 215 ASP Chi-restraints excluded: chain A residue 233 ILE Chi-restraints excluded: chain A residue 240 THR Chi-restraints excluded: chain A residue 245 HIS Chi-restraints excluded: chain A residue 271 GLN Chi-restraints excluded: chain A residue 299 THR Chi-restraints excluded: chain A residue 304 LYS Chi-restraints excluded: chain A residue 306 PHE Chi-restraints excluded: chain A residue 318 PHE Chi-restraints excluded: chain A residue 387 LEU Chi-restraints excluded: chain A residue 465 GLU Chi-restraints excluded: chain A residue 515 PHE Chi-restraints excluded: chain A residue 524 VAL Chi-restraints excluded: chain A residue 525 CYS Chi-restraints excluded: chain A residue 555 SER Chi-restraints excluded: chain A residue 580 GLN Chi-restraints excluded: chain A residue 641 ASN Chi-restraints excluded: chain A residue 693 ILE Chi-restraints excluded: chain A residue 709 ASN Chi-restraints excluded: chain A residue 716 THR Chi-restraints excluded: chain A residue 761 THR Chi-restraints excluded: chain A residue 776 LYS Chi-restraints excluded: chain A residue 791 THR Chi-restraints excluded: chain A residue 823 PHE Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 964 LYS Chi-restraints excluded: chain A residue 983 ARG Chi-restraints excluded: chain A residue 1004 LEU Chi-restraints excluded: chain A residue 1072 GLU Chi-restraints excluded: chain A residue 1092 GLU Chi-restraints excluded: chain A residue 1101 HIS Chi-restraints excluded: chain A residue 1106 GLN Chi-restraints excluded: chain B residue 32 PHE Chi-restraints excluded: chain B residue 43 PHE Chi-restraints excluded: chain B residue 61 ASN Chi-restraints excluded: chain B residue 101 ILE Chi-restraints excluded: chain B residue 105 ILE Chi-restraints excluded: chain B residue 108 THR Chi-restraints excluded: chain B residue 175 PHE Chi-restraints excluded: chain B residue 193 VAL Chi-restraints excluded: chain B residue 200 TYR Chi-restraints excluded: chain B residue 207 HIS Chi-restraints excluded: chain B residue 216 LEU Chi-restraints excluded: chain B residue 224 GLU Chi-restraints excluded: chain B residue 227 VAL Chi-restraints excluded: chain B residue 270 LEU Chi-restraints excluded: chain B residue 286 THR Chi-restraints excluded: chain B residue 312 ILE Chi-restraints excluded: chain B residue 318 PHE Chi-restraints excluded: chain B residue 335 LEU Chi-restraints excluded: chain B residue 361 CYS Chi-restraints excluded: chain B residue 553 THR Chi-restraints excluded: chain B residue 581 THR Chi-restraints excluded: chain B residue 611 LEU Chi-restraints excluded: chain B residue 651 ILE Chi-restraints excluded: chain B residue 699 LEU Chi-restraints excluded: chain B residue 763 LEU Chi-restraints excluded: chain B residue 787 GLN Chi-restraints excluded: chain B residue 803 SER Chi-restraints excluded: chain B residue 858 LEU Chi-restraints excluded: chain B residue 933 LYS Chi-restraints excluded: chain B residue 962 LEU Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain B residue 1106 GLN Chi-restraints excluded: chain B residue 1115 ILE Chi-restraints excluded: chain B residue 1128 VAL Chi-restraints excluded: chain C residue 32 PHE Chi-restraints excluded: chain C residue 43 PHE Chi-restraints excluded: chain C residue 63 THR Chi-restraints excluded: chain C residue 94 SER Chi-restraints excluded: chain C residue 96 GLU Chi-restraints excluded: chain C residue 210 ILE Chi-restraints excluded: chain C residue 215 ASP Chi-restraints excluded: chain C residue 216 LEU Chi-restraints excluded: chain C residue 224 GLU Chi-restraints excluded: chain C residue 234 ASN Chi-restraints excluded: chain C residue 289 VAL Chi-restraints excluded: chain C residue 314 GLN Chi-restraints excluded: chain C residue 317 ASN Chi-restraints excluded: chain C residue 341 VAL Chi-restraints excluded: chain C residue 345 THR Chi-restraints excluded: chain C residue 392 PHE Chi-restraints excluded: chain C residue 393 THR Chi-restraints excluded: chain C residue 394 ASN Chi-restraints excluded: chain C residue 398 ASP Chi-restraints excluded: chain C residue 401 VAL Chi-restraints excluded: chain C residue 430 THR Chi-restraints excluded: chain C residue 436 TRP Chi-restraints excluded: chain C residue 445 VAL Chi-restraints excluded: chain C residue 450 ASN Chi-restraints excluded: chain C residue 488 CYS Chi-restraints excluded: chain C residue 517 LEU Chi-restraints excluded: chain C residue 531 THR Chi-restraints excluded: chain C residue 582 LEU Chi-restraints excluded: chain C residue 585 LEU Chi-restraints excluded: chain C residue 620 VAL Chi-restraints excluded: chain C residue 658 ASN Chi-restraints excluded: chain C residue 699 LEU Chi-restraints excluded: chain C residue 745 ASP Chi-restraints excluded: chain C residue 786 LYS Chi-restraints excluded: chain C residue 822 LEU Chi-restraints excluded: chain C residue 931 ILE Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 981 LEU Chi-restraints excluded: chain C residue 992 GLN Chi-restraints excluded: chain C residue 1101 HIS Chi-restraints excluded: chain C residue 1104 VAL Chi-restraints excluded: chain C residue 1106 GLN Chi-restraints excluded: chain C residue 1118 ASP Chi-restraints excluded: chain C residue 1132 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 321 random chunks: chunk 162 optimal weight: 1.9990 chunk 90 optimal weight: 0.0470 chunk 242 optimal weight: 0.6980 chunk 198 optimal weight: 1.9990 chunk 80 optimal weight: 1.9990 chunk 292 optimal weight: 3.9990 chunk 315 optimal weight: 0.6980 chunk 260 optimal weight: 5.9990 chunk 289 optimal weight: 0.5980 chunk 99 optimal weight: 0.5980 chunk 234 optimal weight: 1.9990 overall best weight: 0.5278 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 87 ASN ** A 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 409 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 641 ASN A 901 GLN A1011 GLN ** B 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 360 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 563 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 690 GLN B 762 GLN ** B 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 913 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 965 GLN C 394 ASN C 603 ASN C 777 ASN ** C1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6888 moved from start: 0.3256 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.078 26301 Z= 0.254 Angle : 0.702 16.770 35808 Z= 0.351 Chirality : 0.049 0.573 4181 Planarity : 0.004 0.054 4587 Dihedral : 10.790 105.375 4506 Min Nonbonded Distance : 2.072 Molprobity Statistics. All-atom Clashscore : 12.89 Ramachandran Plot: Outliers : 0.06 % Allowed : 2.82 % Favored : 97.11 % Rotamer: Outliers : 6.66 % Allowed : 18.55 % Favored : 74.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.15 (0.14), residues: 3187 helix: 2.40 (0.19), residues: 669 sheet: 0.94 (0.20), residues: 632 loop : -1.14 (0.13), residues: 1886 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP C 353 HIS 0.009 0.001 HIS A1088 PHE 0.029 0.002 PHE B 592 TYR 0.023 0.002 TYR C 396 ARG 0.008 0.001 ARG A 273 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6374 Ramachandran restraints generated. 3187 Oldfield, 0 Emsley, 3187 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6374 Ramachandran restraints generated. 3187 Oldfield, 0 Emsley, 3187 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 903 residues out of total 2812 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 186 poor density : 717 time to evaluate : 2.976 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "CYS C 617 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 29 THR cc_start: 0.7965 (t) cc_final: 0.6675 (p) REVERT: A 30 ASN cc_start: 0.8246 (t0) cc_final: 0.8016 (t0) REVERT: A 386 LYS cc_start: 0.7467 (OUTLIER) cc_final: 0.7129 (mttt) REVERT: A 465 GLU cc_start: 0.7828 (OUTLIER) cc_final: 0.7419 (tp30) REVERT: A 580 GLN cc_start: 0.7882 (OUTLIER) cc_final: 0.7443 (mm-40) REVERT: A 595 VAL cc_start: 0.8466 (OUTLIER) cc_final: 0.8131 (p) REVERT: A 646 ARG cc_start: 0.6656 (tpt90) cc_final: 0.6414 (tpt90) REVERT: A 651 ILE cc_start: 0.8207 (mt) cc_final: 0.7969 (mm) REVERT: A 693 ILE cc_start: 0.8679 (OUTLIER) cc_final: 0.8263 (pt) REVERT: A 708 SER cc_start: 0.7372 (t) cc_final: 0.7147 (m) REVERT: A 737 ASP cc_start: 0.7473 (t0) cc_final: 0.7271 (t0) REVERT: A 781 VAL cc_start: 0.8502 (p) cc_final: 0.8145 (t) REVERT: A 790 LYS cc_start: 0.7548 (ttpt) cc_final: 0.7076 (mtpt) REVERT: A 896 ILE cc_start: 0.8206 (mt) cc_final: 0.7972 (tt) REVERT: A 900 MET cc_start: 0.6995 (mtt) cc_final: 0.6654 (mtm) REVERT: A 964 LYS cc_start: 0.8211 (OUTLIER) cc_final: 0.7923 (ttmp) REVERT: A 980 ILE cc_start: 0.8127 (mm) cc_final: 0.7787 (mt) REVERT: A 987 PRO cc_start: 0.8025 (Cg_endo) cc_final: 0.7768 (Cg_exo) REVERT: A 1019 ARG cc_start: 0.7299 (tpp80) cc_final: 0.6911 (tpp80) REVERT: A 1072 GLU cc_start: 0.7413 (OUTLIER) cc_final: 0.7200 (pm20) REVERT: A 1105 THR cc_start: 0.8387 (t) cc_final: 0.8048 (p) REVERT: A 1123 SER cc_start: 0.8312 (t) cc_final: 0.8066 (p) REVERT: B 37 TYR cc_start: 0.8267 (p90) cc_final: 0.7984 (p90) REVERT: B 52 GLN cc_start: 0.7861 (tm-30) cc_final: 0.7510 (tm-30) REVERT: B 54 LEU cc_start: 0.8423 (mt) cc_final: 0.8061 (mp) REVERT: B 61 ASN cc_start: 0.6021 (OUTLIER) cc_final: 0.5568 (p0) REVERT: B 193 VAL cc_start: 0.8444 (OUTLIER) cc_final: 0.7686 (m) REVERT: B 205 SER cc_start: 0.8046 (OUTLIER) cc_final: 0.7755 (p) REVERT: B 270 LEU cc_start: 0.7515 (OUTLIER) cc_final: 0.7148 (mp) REVERT: B 274 THR cc_start: 0.7703 (m) cc_final: 0.7460 (p) REVERT: B 279 TYR cc_start: 0.8413 (m-10) cc_final: 0.7320 (m-80) REVERT: B 615 VAL cc_start: 0.8263 (t) cc_final: 0.8054 (t) REVERT: B 716 THR cc_start: 0.7904 (p) cc_final: 0.7636 (t) REVERT: B 735 SER cc_start: 0.7811 (t) cc_final: 0.7421 (p) REVERT: B 763 LEU cc_start: 0.8207 (OUTLIER) cc_final: 0.7973 (mp) REVERT: B 819 GLU cc_start: 0.6722 (mt-10) cc_final: 0.6500 (mt-10) REVERT: B 979 ASP cc_start: 0.6767 (t0) cc_final: 0.6545 (t0) REVERT: B 985 ASP cc_start: 0.6975 (p0) cc_final: 0.6695 (p0) REVERT: B 1028 LYS cc_start: 0.8052 (tppt) cc_final: 0.7619 (tttt) REVERT: B 1029 MET cc_start: 0.7838 (tpp) cc_final: 0.7590 (tpp) REVERT: B 1043 CYS cc_start: 0.5080 (OUTLIER) cc_final: 0.4832 (m) REVERT: C 46 SER cc_start: 0.7866 (m) cc_final: 0.7616 (p) REVERT: C 63 THR cc_start: 0.6652 (OUTLIER) cc_final: 0.6261 (t) REVERT: C 120 VAL cc_start: 0.8012 (t) cc_final: 0.7529 (m) REVERT: C 127 VAL cc_start: 0.8360 (t) cc_final: 0.8041 (p) REVERT: C 134 GLN cc_start: 0.5684 (tp-100) cc_final: 0.5230 (tp-100) REVERT: C 205 SER cc_start: 0.8380 (m) cc_final: 0.8031 (p) REVERT: C 378 LYS cc_start: 0.7662 (ptpt) cc_final: 0.7269 (ptpt) REVERT: C 380 TYR cc_start: 0.6981 (m-10) cc_final: 0.6662 (m-10) REVERT: C 436 TRP cc_start: 0.6592 (OUTLIER) cc_final: 0.5832 (p-90) REVERT: C 505 TYR cc_start: 0.7185 (t80) cc_final: 0.6972 (t80) REVERT: C 692 ILE cc_start: 0.8212 (mp) cc_final: 0.7985 (mt) REVERT: C 704 SER cc_start: 0.8518 (t) cc_final: 0.8162 (p) REVERT: C 707 TYR cc_start: 0.7559 (t80) cc_final: 0.7315 (t80) REVERT: C 823 PHE cc_start: 0.7335 (t80) cc_final: 0.7023 (t80) REVERT: C 887 THR cc_start: 0.8495 (m) cc_final: 0.8289 (p) REVERT: C 900 MET cc_start: 0.7161 (mtp) cc_final: 0.6853 (mtp) REVERT: C 981 LEU cc_start: 0.8388 (mp) cc_final: 0.7687 (mp) REVERT: C 994 ASP cc_start: 0.7248 (t70) cc_final: 0.7046 (t70) REVERT: C 1000 ARG cc_start: 0.8204 (mtt180) cc_final: 0.7775 (mtt-85) outliers start: 186 outliers final: 114 residues processed: 836 average time/residue: 0.3663 time to fit residues: 483.9356 Evaluate side-chains 801 residues out of total 2812 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 129 poor density : 672 time to evaluate : 2.656 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 95 THR Chi-restraints excluded: chain A residue 205 SER Chi-restraints excluded: chain A residue 215 ASP Chi-restraints excluded: chain A residue 233 ILE Chi-restraints excluded: chain A residue 245 HIS Chi-restraints excluded: chain A residue 271 GLN Chi-restraints excluded: chain A residue 304 LYS Chi-restraints excluded: chain A residue 306 PHE Chi-restraints excluded: chain A residue 318 PHE Chi-restraints excluded: chain A residue 335 LEU Chi-restraints excluded: chain A residue 353 TRP Chi-restraints excluded: chain A residue 386 LYS Chi-restraints excluded: chain A residue 401 VAL Chi-restraints excluded: chain A residue 465 GLU Chi-restraints excluded: chain A residue 481 ASN Chi-restraints excluded: chain A residue 515 PHE Chi-restraints excluded: chain A residue 524 VAL Chi-restraints excluded: chain A residue 525 CYS Chi-restraints excluded: chain A residue 555 SER Chi-restraints excluded: chain A residue 559 PHE Chi-restraints excluded: chain A residue 580 GLN Chi-restraints excluded: chain A residue 588 THR Chi-restraints excluded: chain A residue 595 VAL Chi-restraints excluded: chain A residue 607 GLN Chi-restraints excluded: chain A residue 693 ILE Chi-restraints excluded: chain A residue 709 ASN Chi-restraints excluded: chain A residue 716 THR Chi-restraints excluded: chain A residue 743 CYS Chi-restraints excluded: chain A residue 745 ASP Chi-restraints excluded: chain A residue 761 THR Chi-restraints excluded: chain A residue 770 ILE Chi-restraints excluded: chain A residue 776 LYS Chi-restraints excluded: chain A residue 791 THR Chi-restraints excluded: chain A residue 823 PHE Chi-restraints excluded: chain A residue 858 LEU Chi-restraints excluded: chain A residue 922 LEU Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 936 ASP Chi-restraints excluded: chain A residue 964 LYS Chi-restraints excluded: chain A residue 1004 LEU Chi-restraints excluded: chain A residue 1040 VAL Chi-restraints excluded: chain A residue 1065 VAL Chi-restraints excluded: chain A residue 1072 GLU Chi-restraints excluded: chain A residue 1101 HIS Chi-restraints excluded: chain A residue 1106 GLN Chi-restraints excluded: chain A residue 1128 VAL Chi-restraints excluded: chain B residue 32 PHE Chi-restraints excluded: chain B residue 43 PHE Chi-restraints excluded: chain B residue 61 ASN Chi-restraints excluded: chain B residue 81 ASN Chi-restraints excluded: chain B residue 101 ILE Chi-restraints excluded: chain B residue 108 THR Chi-restraints excluded: chain B residue 175 PHE Chi-restraints excluded: chain B residue 193 VAL Chi-restraints excluded: chain B residue 200 TYR Chi-restraints excluded: chain B residue 205 SER Chi-restraints excluded: chain B residue 207 HIS Chi-restraints excluded: chain B residue 216 LEU Chi-restraints excluded: chain B residue 224 GLU Chi-restraints excluded: chain B residue 227 VAL Chi-restraints excluded: chain B residue 270 LEU Chi-restraints excluded: chain B residue 286 THR Chi-restraints excluded: chain B residue 312 ILE Chi-restraints excluded: chain B residue 318 PHE Chi-restraints excluded: chain B residue 335 LEU Chi-restraints excluded: chain B residue 361 CYS Chi-restraints excluded: chain B residue 553 THR Chi-restraints excluded: chain B residue 611 LEU Chi-restraints excluded: chain B residue 651 ILE Chi-restraints excluded: chain B residue 699 LEU Chi-restraints excluded: chain B residue 709 ASN Chi-restraints excluded: chain B residue 734 THR Chi-restraints excluded: chain B residue 739 THR Chi-restraints excluded: chain B residue 761 THR Chi-restraints excluded: chain B residue 763 LEU Chi-restraints excluded: chain B residue 768 THR Chi-restraints excluded: chain B residue 822 LEU Chi-restraints excluded: chain B residue 858 LEU Chi-restraints excluded: chain B residue 909 ILE Chi-restraints excluded: chain B residue 933 LYS Chi-restraints excluded: chain B residue 1043 CYS Chi-restraints excluded: chain B residue 1086 LYS Chi-restraints excluded: chain B residue 1106 GLN Chi-restraints excluded: chain B residue 1128 VAL Chi-restraints excluded: chain B residue 1132 ILE Chi-restraints excluded: chain B residue 1136 THR Chi-restraints excluded: chain C residue 32 PHE Chi-restraints excluded: chain C residue 43 PHE Chi-restraints excluded: chain C residue 63 THR Chi-restraints excluded: chain C residue 96 GLU Chi-restraints excluded: chain C residue 108 THR Chi-restraints excluded: chain C residue 202 LYS Chi-restraints excluded: chain C residue 215 ASP Chi-restraints excluded: chain C residue 216 LEU Chi-restraints excluded: chain C residue 224 GLU Chi-restraints excluded: chain C residue 234 ASN Chi-restraints excluded: chain C residue 245 HIS Chi-restraints excluded: chain C residue 289 VAL Chi-restraints excluded: chain C residue 317 ASN Chi-restraints excluded: chain C residue 318 PHE Chi-restraints excluded: chain C residue 341 VAL Chi-restraints excluded: chain C residue 345 THR Chi-restraints excluded: chain C residue 385 THR Chi-restraints excluded: chain C residue 392 PHE Chi-restraints excluded: chain C residue 393 THR Chi-restraints excluded: chain C residue 436 TRP Chi-restraints excluded: chain C residue 445 VAL Chi-restraints excluded: chain C residue 450 ASN Chi-restraints excluded: chain C residue 488 CYS Chi-restraints excluded: chain C residue 517 LEU Chi-restraints excluded: chain C residue 531 THR Chi-restraints excluded: chain C residue 544 ASN Chi-restraints excluded: chain C residue 551 VAL Chi-restraints excluded: chain C residue 582 LEU Chi-restraints excluded: chain C residue 585 LEU Chi-restraints excluded: chain C residue 620 VAL Chi-restraints excluded: chain C residue 699 LEU Chi-restraints excluded: chain C residue 745 ASP Chi-restraints excluded: chain C residue 754 LEU Chi-restraints excluded: chain C residue 786 LYS Chi-restraints excluded: chain C residue 826 VAL Chi-restraints excluded: chain C residue 858 LEU Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 954 GLN Chi-restraints excluded: chain C residue 992 GLN Chi-restraints excluded: chain C residue 1101 HIS Chi-restraints excluded: chain C residue 1104 VAL Chi-restraints excluded: chain C residue 1106 GLN Chi-restraints excluded: chain C residue 1118 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 321 random chunks: chunk 288 optimal weight: 0.5980 chunk 219 optimal weight: 0.7980 chunk 151 optimal weight: 10.0000 chunk 32 optimal weight: 0.6980 chunk 139 optimal weight: 5.9990 chunk 196 optimal weight: 1.9990 chunk 293 optimal weight: 0.7980 chunk 310 optimal weight: 0.9980 chunk 153 optimal weight: 7.9990 chunk 277 optimal weight: 1.9990 chunk 83 optimal weight: 0.9980 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 409 GLN A1005 GLN ** B 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 239 GLN ** B 360 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 563 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 690 GLN ** B 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 913 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 935 GLN C 49 HIS ** C 409 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 603 ASN ** C 658 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 703 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 907 ASN ** C1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6936 moved from start: 0.3693 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.067 26301 Z= 0.299 Angle : 0.688 15.841 35808 Z= 0.342 Chirality : 0.049 0.512 4181 Planarity : 0.005 0.092 4587 Dihedral : 9.882 106.475 4487 Min Nonbonded Distance : 2.099 Molprobity Statistics. All-atom Clashscore : 12.38 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.23 % Favored : 96.74 % Rotamer: Outliers : 6.59 % Allowed : 20.34 % Favored : 73.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.10 (0.14), residues: 3187 helix: 2.16 (0.20), residues: 674 sheet: 0.50 (0.19), residues: 669 loop : -1.20 (0.13), residues: 1844 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP B1102 HIS 0.010 0.001 HIS C 655 PHE 0.025 0.002 PHE B 238 TYR 0.021 0.002 TYR C 91 ARG 0.010 0.001 ARG A 273 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6374 Ramachandran restraints generated. 3187 Oldfield, 0 Emsley, 3187 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6374 Ramachandran restraints generated. 3187 Oldfield, 0 Emsley, 3187 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 902 residues out of total 2812 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 184 poor density : 718 time to evaluate : 3.241 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "CYS C 617 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash REVERT: A 29 THR cc_start: 0.7915 (t) cc_final: 0.6632 (p) REVERT: A 30 ASN cc_start: 0.8217 (t0) cc_final: 0.7966 (t0) REVERT: A 228 ASP cc_start: 0.7819 (m-30) cc_final: 0.7190 (t0) REVERT: A 324 GLU cc_start: 0.7469 (mp0) cc_final: 0.7244 (mp0) REVERT: A 370 ASN cc_start: 0.4993 (t0) cc_final: 0.4682 (t0) REVERT: A 386 LYS cc_start: 0.7594 (OUTLIER) cc_final: 0.7063 (mttt) REVERT: A 396 TYR cc_start: 0.7206 (m-80) cc_final: 0.6971 (m-10) REVERT: A 424 LYS cc_start: 0.7303 (tptt) cc_final: 0.7058 (tptt) REVERT: A 465 GLU cc_start: 0.7919 (mm-30) cc_final: 0.7677 (tp30) REVERT: A 595 VAL cc_start: 0.8536 (OUTLIER) cc_final: 0.8231 (p) REVERT: A 610 VAL cc_start: 0.8229 (t) cc_final: 0.8019 (m) REVERT: A 651 ILE cc_start: 0.8206 (mt) cc_final: 0.8006 (mm) REVERT: A 693 ILE cc_start: 0.8660 (OUTLIER) cc_final: 0.8328 (pt) REVERT: A 714 ILE cc_start: 0.7859 (mm) cc_final: 0.7629 (mt) REVERT: A 733 LYS cc_start: 0.8551 (mttt) cc_final: 0.8296 (mttt) REVERT: A 737 ASP cc_start: 0.7437 (t0) cc_final: 0.7015 (t0) REVERT: A 781 VAL cc_start: 0.8514 (p) cc_final: 0.8167 (t) REVERT: A 790 LYS cc_start: 0.7602 (ttpt) cc_final: 0.7140 (mtpt) REVERT: A 896 ILE cc_start: 0.8180 (mt) cc_final: 0.7944 (tt) REVERT: A 900 MET cc_start: 0.7014 (mtt) cc_final: 0.6723 (mtm) REVERT: A 964 LYS cc_start: 0.8185 (ttmp) cc_final: 0.7940 (ttmp) REVERT: A 980 ILE cc_start: 0.8127 (mm) cc_final: 0.7876 (mt) REVERT: A 1019 ARG cc_start: 0.7322 (tpp80) cc_final: 0.6824 (tpp80) REVERT: A 1123 SER cc_start: 0.8298 (t) cc_final: 0.8002 (p) REVERT: B 52 GLN cc_start: 0.7933 (tm-30) cc_final: 0.7480 (tm-30) REVERT: B 132 GLU cc_start: 0.6190 (mm-30) cc_final: 0.5635 (mm-30) REVERT: B 193 VAL cc_start: 0.8442 (OUTLIER) cc_final: 0.7776 (m) REVERT: B 231 ILE cc_start: 0.8055 (OUTLIER) cc_final: 0.7616 (mp) REVERT: B 274 THR cc_start: 0.7850 (m) cc_final: 0.7537 (p) REVERT: B 644 GLN cc_start: 0.7652 (tp-100) cc_final: 0.7422 (tp-100) REVERT: B 656 VAL cc_start: 0.8323 (OUTLIER) cc_final: 0.8118 (m) REVERT: B 716 THR cc_start: 0.7919 (p) cc_final: 0.7582 (t) REVERT: B 752 LEU cc_start: 0.8186 (mm) cc_final: 0.7970 (mm) REVERT: B 781 VAL cc_start: 0.8085 (t) cc_final: 0.7036 (m) REVERT: B 819 GLU cc_start: 0.6736 (mt-10) cc_final: 0.6500 (mt-10) REVERT: B 979 ASP cc_start: 0.6789 (t0) cc_final: 0.6547 (t0) REVERT: B 985 ASP cc_start: 0.6951 (p0) cc_final: 0.6735 (p0) REVERT: B 1019 ARG cc_start: 0.6716 (ttp80) cc_final: 0.6501 (ttp80) REVERT: B 1028 LYS cc_start: 0.8079 (tppt) cc_final: 0.7675 (tttt) REVERT: B 1029 MET cc_start: 0.7833 (tpp) cc_final: 0.7334 (ttp) REVERT: B 1043 CYS cc_start: 0.5309 (OUTLIER) cc_final: 0.5055 (m) REVERT: C 46 SER cc_start: 0.7908 (m) cc_final: 0.7658 (p) REVERT: C 63 THR cc_start: 0.6638 (OUTLIER) cc_final: 0.6145 (t) REVERT: C 120 VAL cc_start: 0.8068 (t) cc_final: 0.7513 (m) REVERT: C 127 VAL cc_start: 0.8401 (t) cc_final: 0.8078 (p) REVERT: C 134 GLN cc_start: 0.5660 (tp-100) cc_final: 0.5371 (tp-100) REVERT: C 205 SER cc_start: 0.8321 (m) cc_final: 0.7989 (p) REVERT: C 317 ASN cc_start: 0.7226 (OUTLIER) cc_final: 0.6496 (m-40) REVERT: C 333 THR cc_start: 0.7916 (OUTLIER) cc_final: 0.7622 (p) REVERT: C 378 LYS cc_start: 0.7778 (ptpt) cc_final: 0.7339 (ptpt) REVERT: C 380 TYR cc_start: 0.6813 (m-10) cc_final: 0.6607 (m-10) REVERT: C 436 TRP cc_start: 0.6520 (OUTLIER) cc_final: 0.6142 (p-90) REVERT: C 702 GLU cc_start: 0.6599 (tt0) cc_final: 0.6329 (tt0) REVERT: C 704 SER cc_start: 0.8501 (t) cc_final: 0.8185 (p) REVERT: C 823 PHE cc_start: 0.7315 (t80) cc_final: 0.7000 (t80) REVERT: C 878 LEU cc_start: 0.8571 (OUTLIER) cc_final: 0.8239 (tp) REVERT: C 900 MET cc_start: 0.7259 (mtp) cc_final: 0.6937 (mtp) REVERT: C 981 LEU cc_start: 0.8427 (mp) cc_final: 0.8140 (mm) REVERT: C 1086 LYS cc_start: 0.7891 (OUTLIER) cc_final: 0.7670 (ttmm) REVERT: C 1101 HIS cc_start: 0.5866 (OUTLIER) cc_final: 0.4273 (m-70) outliers start: 184 outliers final: 118 residues processed: 839 average time/residue: 0.3857 time to fit residues: 510.3297 Evaluate side-chains 814 residues out of total 2812 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 132 poor density : 682 time to evaluate : 2.778 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 VAL Chi-restraints excluded: chain A residue 141 LEU Chi-restraints excluded: chain A residue 205 SER Chi-restraints excluded: chain A residue 215 ASP Chi-restraints excluded: chain A residue 245 HIS Chi-restraints excluded: chain A residue 271 GLN Chi-restraints excluded: chain A residue 304 LYS Chi-restraints excluded: chain A residue 318 PHE Chi-restraints excluded: chain A residue 335 LEU Chi-restraints excluded: chain A residue 350 VAL Chi-restraints excluded: chain A residue 353 TRP Chi-restraints excluded: chain A residue 386 LYS Chi-restraints excluded: chain A residue 481 ASN Chi-restraints excluded: chain A residue 524 VAL Chi-restraints excluded: chain A residue 525 CYS Chi-restraints excluded: chain A residue 532 ASN Chi-restraints excluded: chain A residue 555 SER Chi-restraints excluded: chain A residue 559 PHE Chi-restraints excluded: chain A residue 580 GLN Chi-restraints excluded: chain A residue 588 THR Chi-restraints excluded: chain A residue 592 PHE Chi-restraints excluded: chain A residue 595 VAL Chi-restraints excluded: chain A residue 606 ASN Chi-restraints excluded: chain A residue 607 GLN Chi-restraints excluded: chain A residue 693 ILE Chi-restraints excluded: chain A residue 709 ASN Chi-restraints excluded: chain A residue 716 THR Chi-restraints excluded: chain A residue 738 CYS Chi-restraints excluded: chain A residue 749 CYS Chi-restraints excluded: chain A residue 761 THR Chi-restraints excluded: chain A residue 776 LYS Chi-restraints excluded: chain A residue 791 THR Chi-restraints excluded: chain A residue 858 LEU Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 935 GLN Chi-restraints excluded: chain A residue 1004 LEU Chi-restraints excluded: chain A residue 1005 GLN Chi-restraints excluded: chain A residue 1030 SER Chi-restraints excluded: chain A residue 1065 VAL Chi-restraints excluded: chain A residue 1106 GLN Chi-restraints excluded: chain B residue 32 PHE Chi-restraints excluded: chain B residue 43 PHE Chi-restraints excluded: chain B residue 81 ASN Chi-restraints excluded: chain B residue 101 ILE Chi-restraints excluded: chain B residue 108 THR Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 169 GLU Chi-restraints excluded: chain B residue 175 PHE Chi-restraints excluded: chain B residue 193 VAL Chi-restraints excluded: chain B residue 200 TYR Chi-restraints excluded: chain B residue 207 HIS Chi-restraints excluded: chain B residue 216 LEU Chi-restraints excluded: chain B residue 224 GLU Chi-restraints excluded: chain B residue 227 VAL Chi-restraints excluded: chain B residue 231 ILE Chi-restraints excluded: chain B residue 312 ILE Chi-restraints excluded: chain B residue 335 LEU Chi-restraints excluded: chain B residue 553 THR Chi-restraints excluded: chain B residue 571 ASP Chi-restraints excluded: chain B residue 611 LEU Chi-restraints excluded: chain B residue 656 VAL Chi-restraints excluded: chain B residue 699 LEU Chi-restraints excluded: chain B residue 709 ASN Chi-restraints excluded: chain B residue 734 THR Chi-restraints excluded: chain B residue 745 ASP Chi-restraints excluded: chain B residue 749 CYS Chi-restraints excluded: chain B residue 761 THR Chi-restraints excluded: chain B residue 768 THR Chi-restraints excluded: chain B residue 787 GLN Chi-restraints excluded: chain B residue 858 LEU Chi-restraints excluded: chain B residue 909 ILE Chi-restraints excluded: chain B residue 933 LYS Chi-restraints excluded: chain B residue 1018 ILE Chi-restraints excluded: chain B residue 1043 CYS Chi-restraints excluded: chain B residue 1072 GLU Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain B residue 1106 GLN Chi-restraints excluded: chain B residue 1128 VAL Chi-restraints excluded: chain B residue 1136 THR Chi-restraints excluded: chain C residue 43 PHE Chi-restraints excluded: chain C residue 63 THR Chi-restraints excluded: chain C residue 108 THR Chi-restraints excluded: chain C residue 126 VAL Chi-restraints excluded: chain C residue 215 ASP Chi-restraints excluded: chain C residue 216 LEU Chi-restraints excluded: chain C residue 223 LEU Chi-restraints excluded: chain C residue 234 ASN Chi-restraints excluded: chain C residue 245 HIS Chi-restraints excluded: chain C residue 289 VAL Chi-restraints excluded: chain C residue 317 ASN Chi-restraints excluded: chain C residue 318 PHE Chi-restraints excluded: chain C residue 333 THR Chi-restraints excluded: chain C residue 341 VAL Chi-restraints excluded: chain C residue 345 THR Chi-restraints excluded: chain C residue 376 THR Chi-restraints excluded: chain C residue 385 THR Chi-restraints excluded: chain C residue 392 PHE Chi-restraints excluded: chain C residue 398 ASP Chi-restraints excluded: chain C residue 433 VAL Chi-restraints excluded: chain C residue 436 TRP Chi-restraints excluded: chain C residue 445 VAL Chi-restraints excluded: chain C residue 450 ASN Chi-restraints excluded: chain C residue 517 LEU Chi-restraints excluded: chain C residue 531 THR Chi-restraints excluded: chain C residue 544 ASN Chi-restraints excluded: chain C residue 551 VAL Chi-restraints excluded: chain C residue 576 VAL Chi-restraints excluded: chain C residue 582 LEU Chi-restraints excluded: chain C residue 620 VAL Chi-restraints excluded: chain C residue 641 ASN Chi-restraints excluded: chain C residue 745 ASP Chi-restraints excluded: chain C residue 752 LEU Chi-restraints excluded: chain C residue 754 LEU Chi-restraints excluded: chain C residue 786 LYS Chi-restraints excluded: chain C residue 805 ILE Chi-restraints excluded: chain C residue 822 LEU Chi-restraints excluded: chain C residue 826 VAL Chi-restraints excluded: chain C residue 858 LEU Chi-restraints excluded: chain C residue 878 LEU Chi-restraints excluded: chain C residue 907 ASN Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 982 SER Chi-restraints excluded: chain C residue 992 GLN Chi-restraints excluded: chain C residue 993 ILE Chi-restraints excluded: chain C residue 1004 LEU Chi-restraints excluded: chain C residue 1073 LYS Chi-restraints excluded: chain C residue 1076 THR Chi-restraints excluded: chain C residue 1086 LYS Chi-restraints excluded: chain C residue 1101 HIS Chi-restraints excluded: chain C residue 1104 VAL Chi-restraints excluded: chain C residue 1106 GLN Chi-restraints excluded: chain C residue 1118 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 321 random chunks: chunk 258 optimal weight: 0.8980 chunk 176 optimal weight: 0.0670 chunk 4 optimal weight: 1.9990 chunk 231 optimal weight: 1.9990 chunk 128 optimal weight: 0.4980 chunk 264 optimal weight: 1.9990 chunk 214 optimal weight: 110.0000 chunk 0 optimal weight: 100.0000 chunk 158 optimal weight: 0.8980 chunk 278 optimal weight: 0.9990 chunk 78 optimal weight: 1.9990 overall best weight: 0.6720 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 121 ASN ** A 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 314 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 409 GLN ** A 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 641 ASN A1005 GLN B 61 ASN ** B 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 360 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 563 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 913 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1005 GLN C 603 ASN ** C 703 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 907 ASN ** C1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6933 moved from start: 0.3987 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.064 26301 Z= 0.269 Angle : 0.671 14.998 35808 Z= 0.335 Chirality : 0.048 0.497 4181 Planarity : 0.005 0.076 4587 Dihedral : 9.226 105.239 4457 Min Nonbonded Distance : 2.043 Molprobity Statistics. All-atom Clashscore : 12.44 Ramachandran Plot: Outliers : 0.09 % Allowed : 3.20 % Favored : 96.71 % Rotamer: Outliers : 6.27 % Allowed : 21.77 % Favored : 71.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.21 (0.14), residues: 3187 helix: 2.02 (0.20), residues: 679 sheet: 0.37 (0.19), residues: 678 loop : -1.24 (0.13), residues: 1830 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP B1102 HIS 0.009 0.001 HIS C 655 PHE 0.028 0.002 PHE B 592 TYR 0.021 0.002 TYR A1067 ARG 0.009 0.001 ARG A 273 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6374 Ramachandran restraints generated. 3187 Oldfield, 0 Emsley, 3187 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6374 Ramachandran restraints generated. 3187 Oldfield, 0 Emsley, 3187 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 875 residues out of total 2812 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 175 poor density : 700 time to evaluate : 2.650 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "CYS C 617 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash REVERT: A 29 THR cc_start: 0.7820 (OUTLIER) cc_final: 0.6502 (p) REVERT: A 30 ASN cc_start: 0.8183 (t0) cc_final: 0.7912 (t0) REVERT: A 324 GLU cc_start: 0.7434 (mp0) cc_final: 0.7163 (mp0) REVERT: A 360 ASN cc_start: 0.7055 (m-40) cc_final: 0.6651 (m-40) REVERT: A 370 ASN cc_start: 0.5047 (t0) cc_final: 0.4717 (t0) REVERT: A 386 LYS cc_start: 0.7660 (OUTLIER) cc_final: 0.7102 (mttt) REVERT: A 422 ASN cc_start: 0.8396 (m110) cc_final: 0.8135 (m-40) REVERT: A 424 LYS cc_start: 0.7250 (tptt) cc_final: 0.6953 (tptt) REVERT: A 595 VAL cc_start: 0.8576 (OUTLIER) cc_final: 0.8245 (p) REVERT: A 596 SER cc_start: 0.8429 (m) cc_final: 0.8053 (p) REVERT: A 642 VAL cc_start: 0.8415 (t) cc_final: 0.8166 (p) REVERT: A 651 ILE cc_start: 0.8178 (mt) cc_final: 0.7912 (mm) REVERT: A 693 ILE cc_start: 0.8660 (OUTLIER) cc_final: 0.8322 (pt) REVERT: A 714 ILE cc_start: 0.7890 (mm) cc_final: 0.7660 (mt) REVERT: A 733 LYS cc_start: 0.8555 (mttt) cc_final: 0.8344 (mtmt) REVERT: A 737 ASP cc_start: 0.7463 (t0) cc_final: 0.6985 (t0) REVERT: A 781 VAL cc_start: 0.8509 (p) cc_final: 0.8124 (t) REVERT: A 790 LYS cc_start: 0.7579 (ttpt) cc_final: 0.7097 (mtpt) REVERT: A 896 ILE cc_start: 0.8072 (mt) cc_final: 0.7851 (tt) REVERT: A 900 MET cc_start: 0.6989 (mtt) cc_final: 0.6718 (mtm) REVERT: A 964 LYS cc_start: 0.8180 (ttmp) cc_final: 0.7939 (ttmp) REVERT: A 980 ILE cc_start: 0.8128 (mm) cc_final: 0.7870 (mt) REVERT: A 1029 MET cc_start: 0.7789 (tpp) cc_final: 0.7393 (tpp) REVERT: A 1123 SER cc_start: 0.8276 (t) cc_final: 0.7889 (p) REVERT: B 52 GLN cc_start: 0.7902 (tm-30) cc_final: 0.7379 (tm-30) REVERT: B 132 GLU cc_start: 0.6190 (mm-30) cc_final: 0.5687 (mm-30) REVERT: B 193 VAL cc_start: 0.8377 (OUTLIER) cc_final: 0.7668 (m) REVERT: B 231 ILE cc_start: 0.8042 (OUTLIER) cc_final: 0.7670 (mp) REVERT: B 274 THR cc_start: 0.7870 (m) cc_final: 0.7595 (p) REVERT: B 752 LEU cc_start: 0.7895 (mm) cc_final: 0.7685 (mm) REVERT: B 780 GLU cc_start: 0.7025 (OUTLIER) cc_final: 0.6755 (tm-30) REVERT: B 819 GLU cc_start: 0.6741 (mt-10) cc_final: 0.6506 (mt-10) REVERT: B 979 ASP cc_start: 0.6761 (t0) cc_final: 0.6550 (t0) REVERT: B 1019 ARG cc_start: 0.6695 (ttp80) cc_final: 0.6447 (ttp80) REVERT: B 1028 LYS cc_start: 0.8023 (tppt) cc_final: 0.7683 (tttt) REVERT: B 1029 MET cc_start: 0.7797 (tpp) cc_final: 0.7316 (ttp) REVERT: C 46 SER cc_start: 0.7851 (m) cc_final: 0.7636 (p) REVERT: C 63 THR cc_start: 0.6657 (OUTLIER) cc_final: 0.6236 (t) REVERT: C 120 VAL cc_start: 0.8100 (t) cc_final: 0.7557 (m) REVERT: C 127 VAL cc_start: 0.8400 (t) cc_final: 0.8059 (p) REVERT: C 134 GLN cc_start: 0.5632 (tp-100) cc_final: 0.5363 (tp-100) REVERT: C 169 GLU cc_start: 0.7534 (mp0) cc_final: 0.7172 (mp0) REVERT: C 205 SER cc_start: 0.8287 (OUTLIER) cc_final: 0.7912 (p) REVERT: C 317 ASN cc_start: 0.7225 (OUTLIER) cc_final: 0.6539 (m-40) REVERT: C 436 TRP cc_start: 0.6347 (OUTLIER) cc_final: 0.6016 (p-90) REVERT: C 702 GLU cc_start: 0.6584 (tt0) cc_final: 0.6337 (tt0) REVERT: C 704 SER cc_start: 0.8505 (t) cc_final: 0.8207 (p) REVERT: C 819 GLU cc_start: 0.6882 (mt-10) cc_final: 0.6604 (mt-10) REVERT: C 823 PHE cc_start: 0.7299 (t80) cc_final: 0.7003 (t80) REVERT: C 878 LEU cc_start: 0.8560 (OUTLIER) cc_final: 0.8317 (tp) REVERT: C 900 MET cc_start: 0.7232 (mtp) cc_final: 0.6933 (mtp) REVERT: C 981 LEU cc_start: 0.8390 (mp) cc_final: 0.8108 (mm) REVERT: C 1072 GLU cc_start: 0.7541 (pm20) cc_final: 0.7221 (pm20) REVERT: C 1101 HIS cc_start: 0.5948 (OUTLIER) cc_final: 0.4269 (m-70) outliers start: 175 outliers final: 122 residues processed: 810 average time/residue: 0.3629 time to fit residues: 461.4936 Evaluate side-chains 815 residues out of total 2812 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 135 poor density : 680 time to evaluate : 2.753 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 29 THR Chi-restraints excluded: chain A residue 36 VAL Chi-restraints excluded: chain A residue 136 CYS Chi-restraints excluded: chain A residue 141 LEU Chi-restraints excluded: chain A residue 215 ASP Chi-restraints excluded: chain A residue 233 ILE Chi-restraints excluded: chain A residue 240 THR Chi-restraints excluded: chain A residue 245 HIS Chi-restraints excluded: chain A residue 271 GLN Chi-restraints excluded: chain A residue 304 LYS Chi-restraints excluded: chain A residue 318 PHE Chi-restraints excluded: chain A residue 335 LEU Chi-restraints excluded: chain A residue 342 PHE Chi-restraints excluded: chain A residue 353 TRP Chi-restraints excluded: chain A residue 386 LYS Chi-restraints excluded: chain A residue 387 LEU Chi-restraints excluded: chain A residue 398 ASP Chi-restraints excluded: chain A residue 481 ASN Chi-restraints excluded: chain A residue 515 PHE Chi-restraints excluded: chain A residue 524 VAL Chi-restraints excluded: chain A residue 525 CYS Chi-restraints excluded: chain A residue 532 ASN Chi-restraints excluded: chain A residue 533 LEU Chi-restraints excluded: chain A residue 555 SER Chi-restraints excluded: chain A residue 559 PHE Chi-restraints excluded: chain A residue 580 GLN Chi-restraints excluded: chain A residue 588 THR Chi-restraints excluded: chain A residue 592 PHE Chi-restraints excluded: chain A residue 595 VAL Chi-restraints excluded: chain A residue 606 ASN Chi-restraints excluded: chain A residue 607 GLN Chi-restraints excluded: chain A residue 641 ASN Chi-restraints excluded: chain A residue 693 ILE Chi-restraints excluded: chain A residue 709 ASN Chi-restraints excluded: chain A residue 716 THR Chi-restraints excluded: chain A residue 738 CYS Chi-restraints excluded: chain A residue 749 CYS Chi-restraints excluded: chain A residue 761 THR Chi-restraints excluded: chain A residue 776 LYS Chi-restraints excluded: chain A residue 791 THR Chi-restraints excluded: chain A residue 858 LEU Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 935 GLN Chi-restraints excluded: chain A residue 1004 LEU Chi-restraints excluded: chain A residue 1030 SER Chi-restraints excluded: chain A residue 1040 VAL Chi-restraints excluded: chain A residue 1101 HIS Chi-restraints excluded: chain A residue 1106 GLN Chi-restraints excluded: chain B residue 32 PHE Chi-restraints excluded: chain B residue 43 PHE Chi-restraints excluded: chain B residue 81 ASN Chi-restraints excluded: chain B residue 101 ILE Chi-restraints excluded: chain B residue 108 THR Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 125 ASN Chi-restraints excluded: chain B residue 175 PHE Chi-restraints excluded: chain B residue 193 VAL Chi-restraints excluded: chain B residue 200 TYR Chi-restraints excluded: chain B residue 207 HIS Chi-restraints excluded: chain B residue 216 LEU Chi-restraints excluded: chain B residue 224 GLU Chi-restraints excluded: chain B residue 227 VAL Chi-restraints excluded: chain B residue 231 ILE Chi-restraints excluded: chain B residue 312 ILE Chi-restraints excluded: chain B residue 553 THR Chi-restraints excluded: chain B residue 610 VAL Chi-restraints excluded: chain B residue 611 LEU Chi-restraints excluded: chain B residue 651 ILE Chi-restraints excluded: chain B residue 674 TYR Chi-restraints excluded: chain B residue 709 ASN Chi-restraints excluded: chain B residue 734 THR Chi-restraints excluded: chain B residue 749 CYS Chi-restraints excluded: chain B residue 761 THR Chi-restraints excluded: chain B residue 768 THR Chi-restraints excluded: chain B residue 780 GLU Chi-restraints excluded: chain B residue 787 GLN Chi-restraints excluded: chain B residue 803 SER Chi-restraints excluded: chain B residue 858 LEU Chi-restraints excluded: chain B residue 909 ILE Chi-restraints excluded: chain B residue 933 LYS Chi-restraints excluded: chain B residue 1043 CYS Chi-restraints excluded: chain B residue 1072 GLU Chi-restraints excluded: chain B residue 1076 THR Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain B residue 1106 GLN Chi-restraints excluded: chain B residue 1117 THR Chi-restraints excluded: chain B residue 1128 VAL Chi-restraints excluded: chain B residue 1136 THR Chi-restraints excluded: chain C residue 63 THR Chi-restraints excluded: chain C residue 108 THR Chi-restraints excluded: chain C residue 126 VAL Chi-restraints excluded: chain C residue 205 SER Chi-restraints excluded: chain C residue 215 ASP Chi-restraints excluded: chain C residue 216 LEU Chi-restraints excluded: chain C residue 223 LEU Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 234 ASN Chi-restraints excluded: chain C residue 245 HIS Chi-restraints excluded: chain C residue 289 VAL Chi-restraints excluded: chain C residue 317 ASN Chi-restraints excluded: chain C residue 318 PHE Chi-restraints excluded: chain C residue 341 VAL Chi-restraints excluded: chain C residue 345 THR Chi-restraints excluded: chain C residue 385 THR Chi-restraints excluded: chain C residue 433 VAL Chi-restraints excluded: chain C residue 436 TRP Chi-restraints excluded: chain C residue 445 VAL Chi-restraints excluded: chain C residue 450 ASN Chi-restraints excluded: chain C residue 488 CYS Chi-restraints excluded: chain C residue 517 LEU Chi-restraints excluded: chain C residue 531 THR Chi-restraints excluded: chain C residue 544 ASN Chi-restraints excluded: chain C residue 576 VAL Chi-restraints excluded: chain C residue 620 VAL Chi-restraints excluded: chain C residue 646 ARG Chi-restraints excluded: chain C residue 745 ASP Chi-restraints excluded: chain C residue 754 LEU Chi-restraints excluded: chain C residue 786 LYS Chi-restraints excluded: chain C residue 805 ILE Chi-restraints excluded: chain C residue 808 ASP Chi-restraints excluded: chain C residue 822 LEU Chi-restraints excluded: chain C residue 826 VAL Chi-restraints excluded: chain C residue 858 LEU Chi-restraints excluded: chain C residue 878 LEU Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 992 GLN Chi-restraints excluded: chain C residue 993 ILE Chi-restraints excluded: chain C residue 1004 LEU Chi-restraints excluded: chain C residue 1037 SER Chi-restraints excluded: chain C residue 1073 LYS Chi-restraints excluded: chain C residue 1076 THR Chi-restraints excluded: chain C residue 1101 HIS Chi-restraints excluded: chain C residue 1104 VAL Chi-restraints excluded: chain C residue 1106 GLN Chi-restraints excluded: chain C residue 1118 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 321 random chunks: chunk 104 optimal weight: 0.8980 chunk 279 optimal weight: 0.7980 chunk 61 optimal weight: 3.9990 chunk 182 optimal weight: 0.9980 chunk 76 optimal weight: 0.2980 chunk 310 optimal weight: 0.9990 chunk 257 optimal weight: 0.5980 chunk 143 optimal weight: 0.0980 chunk 25 optimal weight: 1.9990 chunk 102 optimal weight: 0.6980 chunk 163 optimal weight: 0.4980 overall best weight: 0.4380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 409 GLN ** A 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 641 ASN A 804 GLN A 965 GLN A1002 GLN A1005 GLN ** B 360 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 563 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 690 GLN C 603 ASN C 703 ASN C 907 ASN C1002 GLN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6912 moved from start: 0.4220 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.060 26301 Z= 0.217 Angle : 0.652 14.123 35808 Z= 0.324 Chirality : 0.047 0.478 4181 Planarity : 0.004 0.080 4587 Dihedral : 8.922 101.640 4449 Min Nonbonded Distance : 2.066 Molprobity Statistics. All-atom Clashscore : 11.67 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.29 % Favored : 96.67 % Rotamer: Outliers : 6.09 % Allowed : 22.34 % Favored : 71.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.23 (0.14), residues: 3187 helix: 2.04 (0.20), residues: 682 sheet: 0.28 (0.19), residues: 687 loop : -1.24 (0.13), residues: 1818 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP C 353 HIS 0.009 0.001 HIS C 655 PHE 0.027 0.002 PHE B 562 TYR 0.024 0.001 TYR B 369 ARG 0.009 0.001 ARG A 273 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6374 Ramachandran restraints generated. 3187 Oldfield, 0 Emsley, 3187 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6374 Ramachandran restraints generated. 3187 Oldfield, 0 Emsley, 3187 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 867 residues out of total 2812 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 170 poor density : 697 time to evaluate : 2.524 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "CYS C 617 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash REVERT: A 29 THR cc_start: 0.7690 (OUTLIER) cc_final: 0.6405 (p) REVERT: A 30 ASN cc_start: 0.8126 (t0) cc_final: 0.7844 (t0) REVERT: A 191 GLU cc_start: 0.6817 (mt-10) cc_final: 0.6594 (tt0) REVERT: A 314 GLN cc_start: 0.6935 (tm-30) cc_final: 0.6513 (tm-30) REVERT: A 324 GLU cc_start: 0.7448 (mp0) cc_final: 0.7243 (mp0) REVERT: A 370 ASN cc_start: 0.5002 (t0) cc_final: 0.4677 (t0) REVERT: A 386 LYS cc_start: 0.7631 (mtpt) cc_final: 0.7104 (mttt) REVERT: A 424 LYS cc_start: 0.7218 (tptt) cc_final: 0.6924 (tptt) REVERT: A 430 THR cc_start: 0.8155 (OUTLIER) cc_final: 0.7832 (p) REVERT: A 595 VAL cc_start: 0.8524 (OUTLIER) cc_final: 0.8126 (p) REVERT: A 596 SER cc_start: 0.8369 (m) cc_final: 0.8003 (p) REVERT: A 693 ILE cc_start: 0.8606 (OUTLIER) cc_final: 0.8324 (pt) REVERT: A 714 ILE cc_start: 0.7880 (mm) cc_final: 0.7646 (mt) REVERT: A 733 LYS cc_start: 0.8521 (mttt) cc_final: 0.8306 (mttm) REVERT: A 737 ASP cc_start: 0.7395 (t0) cc_final: 0.7008 (t0) REVERT: A 781 VAL cc_start: 0.8494 (p) cc_final: 0.8151 (t) REVERT: A 790 LYS cc_start: 0.7548 (ttpt) cc_final: 0.7184 (mtpt) REVERT: A 896 ILE cc_start: 0.8039 (mt) cc_final: 0.7786 (tt) REVERT: A 900 MET cc_start: 0.6947 (mtt) cc_final: 0.6710 (mtm) REVERT: A 964 LYS cc_start: 0.8173 (ttmp) cc_final: 0.7921 (ttmp) REVERT: A 1019 ARG cc_start: 0.7286 (tpp80) cc_final: 0.6766 (tpp80) REVERT: A 1029 MET cc_start: 0.7775 (tpp) cc_final: 0.7417 (tpp) REVERT: A 1123 SER cc_start: 0.8257 (t) cc_final: 0.7839 (p) REVERT: B 44 ARG cc_start: 0.7658 (mtt90) cc_final: 0.7434 (mtt90) REVERT: B 132 GLU cc_start: 0.6140 (mm-30) cc_final: 0.5631 (mm-30) REVERT: B 193 VAL cc_start: 0.8354 (OUTLIER) cc_final: 0.7656 (m) REVERT: B 205 SER cc_start: 0.7991 (t) cc_final: 0.7748 (p) REVERT: B 231 ILE cc_start: 0.7928 (OUTLIER) cc_final: 0.7594 (mp) REVERT: B 274 THR cc_start: 0.7818 (m) cc_final: 0.7595 (p) REVERT: B 310 LYS cc_start: 0.8140 (tttp) cc_final: 0.7921 (tttp) REVERT: B 599 THR cc_start: 0.7777 (m) cc_final: 0.7561 (t) REVERT: B 742 ILE cc_start: 0.8357 (OUTLIER) cc_final: 0.8151 (pt) REVERT: B 780 GLU cc_start: 0.7036 (OUTLIER) cc_final: 0.6781 (tm-30) REVERT: B 804 GLN cc_start: 0.7782 (mp10) cc_final: 0.7531 (mp10) REVERT: B 819 GLU cc_start: 0.6694 (mt-10) cc_final: 0.6460 (mt-10) REVERT: B 1028 LYS cc_start: 0.8033 (tppt) cc_final: 0.7638 (tttt) REVERT: B 1029 MET cc_start: 0.7813 (tpp) cc_final: 0.7322 (ttp) REVERT: C 46 SER cc_start: 0.7859 (m) cc_final: 0.7646 (p) REVERT: C 63 THR cc_start: 0.6613 (OUTLIER) cc_final: 0.6211 (t) REVERT: C 101 ILE cc_start: 0.7676 (OUTLIER) cc_final: 0.7439 (mp) REVERT: C 120 VAL cc_start: 0.8056 (t) cc_final: 0.7519 (m) REVERT: C 127 VAL cc_start: 0.8378 (t) cc_final: 0.8080 (p) REVERT: C 134 GLN cc_start: 0.5677 (tp-100) cc_final: 0.5473 (tp-100) REVERT: C 169 GLU cc_start: 0.7484 (mp0) cc_final: 0.7182 (mp0) REVERT: C 205 SER cc_start: 0.8238 (m) cc_final: 0.7879 (p) REVERT: C 317 ASN cc_start: 0.7185 (OUTLIER) cc_final: 0.6539 (m-40) REVERT: C 333 THR cc_start: 0.7934 (OUTLIER) cc_final: 0.7618 (p) REVERT: C 378 LYS cc_start: 0.7905 (ptpt) cc_final: 0.7562 (ptpt) REVERT: C 396 TYR cc_start: 0.7437 (m-10) cc_final: 0.7215 (m-80) REVERT: C 436 TRP cc_start: 0.6279 (OUTLIER) cc_final: 0.5934 (p-90) REVERT: C 535 LYS cc_start: 0.7844 (OUTLIER) cc_final: 0.7626 (mtpp) REVERT: C 704 SER cc_start: 0.8514 (t) cc_final: 0.8228 (p) REVERT: C 752 LEU cc_start: 0.8575 (OUTLIER) cc_final: 0.8068 (mt) REVERT: C 819 GLU cc_start: 0.6869 (mt-10) cc_final: 0.6622 (mt-10) REVERT: C 823 PHE cc_start: 0.7265 (t80) cc_final: 0.6964 (t80) REVERT: C 900 MET cc_start: 0.7167 (mtp) cc_final: 0.6874 (mtp) REVERT: C 981 LEU cc_start: 0.8374 (OUTLIER) cc_final: 0.8124 (mm) REVERT: C 994 ASP cc_start: 0.7338 (t70) cc_final: 0.7118 (t70) REVERT: C 1010 GLN cc_start: 0.7302 (OUTLIER) cc_final: 0.7072 (mp10) REVERT: C 1029 MET cc_start: 0.8036 (tpp) cc_final: 0.7285 (tpp) REVERT: C 1072 GLU cc_start: 0.7501 (pm20) cc_final: 0.7210 (pm20) REVERT: C 1101 HIS cc_start: 0.5954 (OUTLIER) cc_final: 0.4232 (m-70) outliers start: 170 outliers final: 112 residues processed: 806 average time/residue: 0.3853 time to fit residues: 491.6245 Evaluate side-chains 804 residues out of total 2812 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 130 poor density : 674 time to evaluate : 2.828 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 29 THR Chi-restraints excluded: chain A residue 36 VAL Chi-restraints excluded: chain A residue 136 CYS Chi-restraints excluded: chain A residue 141 LEU Chi-restraints excluded: chain A residue 215 ASP Chi-restraints excluded: chain A residue 233 ILE Chi-restraints excluded: chain A residue 240 THR Chi-restraints excluded: chain A residue 245 HIS Chi-restraints excluded: chain A residue 304 LYS Chi-restraints excluded: chain A residue 318 PHE Chi-restraints excluded: chain A residue 335 LEU Chi-restraints excluded: chain A residue 354 ASN Chi-restraints excluded: chain A residue 387 LEU Chi-restraints excluded: chain A residue 401 VAL Chi-restraints excluded: chain A residue 409 GLN Chi-restraints excluded: chain A residue 430 THR Chi-restraints excluded: chain A residue 481 ASN Chi-restraints excluded: chain A residue 524 VAL Chi-restraints excluded: chain A residue 525 CYS Chi-restraints excluded: chain A residue 532 ASN Chi-restraints excluded: chain A residue 559 PHE Chi-restraints excluded: chain A residue 580 GLN Chi-restraints excluded: chain A residue 592 PHE Chi-restraints excluded: chain A residue 595 VAL Chi-restraints excluded: chain A residue 606 ASN Chi-restraints excluded: chain A residue 607 GLN Chi-restraints excluded: chain A residue 693 ILE Chi-restraints excluded: chain A residue 709 ASN Chi-restraints excluded: chain A residue 716 THR Chi-restraints excluded: chain A residue 738 CYS Chi-restraints excluded: chain A residue 761 THR Chi-restraints excluded: chain A residue 776 LYS Chi-restraints excluded: chain A residue 858 LEU Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 1004 LEU Chi-restraints excluded: chain A residue 1133 VAL Chi-restraints excluded: chain B residue 32 PHE Chi-restraints excluded: chain B residue 81 ASN Chi-restraints excluded: chain B residue 95 THR Chi-restraints excluded: chain B residue 101 ILE Chi-restraints excluded: chain B residue 108 THR Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 125 ASN Chi-restraints excluded: chain B residue 126 VAL Chi-restraints excluded: chain B residue 169 GLU Chi-restraints excluded: chain B residue 175 PHE Chi-restraints excluded: chain B residue 193 VAL Chi-restraints excluded: chain B residue 200 TYR Chi-restraints excluded: chain B residue 207 HIS Chi-restraints excluded: chain B residue 216 LEU Chi-restraints excluded: chain B residue 224 GLU Chi-restraints excluded: chain B residue 227 VAL Chi-restraints excluded: chain B residue 231 ILE Chi-restraints excluded: chain B residue 312 ILE Chi-restraints excluded: chain B residue 553 THR Chi-restraints excluded: chain B residue 611 LEU Chi-restraints excluded: chain B residue 651 ILE Chi-restraints excluded: chain B residue 674 TYR Chi-restraints excluded: chain B residue 699 LEU Chi-restraints excluded: chain B residue 709 ASN Chi-restraints excluded: chain B residue 734 THR Chi-restraints excluded: chain B residue 742 ILE Chi-restraints excluded: chain B residue 761 THR Chi-restraints excluded: chain B residue 780 GLU Chi-restraints excluded: chain B residue 787 GLN Chi-restraints excluded: chain B residue 858 LEU Chi-restraints excluded: chain B residue 909 ILE Chi-restraints excluded: chain B residue 933 LYS Chi-restraints excluded: chain B residue 1043 CYS Chi-restraints excluded: chain B residue 1072 GLU Chi-restraints excluded: chain B residue 1076 THR Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain B residue 1106 GLN Chi-restraints excluded: chain B residue 1108 ASN Chi-restraints excluded: chain B residue 1128 VAL Chi-restraints excluded: chain B residue 1145 LEU Chi-restraints excluded: chain C residue 63 THR Chi-restraints excluded: chain C residue 95 THR Chi-restraints excluded: chain C residue 101 ILE Chi-restraints excluded: chain C residue 108 THR Chi-restraints excluded: chain C residue 126 VAL Chi-restraints excluded: chain C residue 216 LEU Chi-restraints excluded: chain C residue 223 LEU Chi-restraints excluded: chain C residue 234 ASN Chi-restraints excluded: chain C residue 245 HIS Chi-restraints excluded: chain C residue 289 VAL Chi-restraints excluded: chain C residue 317 ASN Chi-restraints excluded: chain C residue 318 PHE Chi-restraints excluded: chain C residue 333 THR Chi-restraints excluded: chain C residue 341 VAL Chi-restraints excluded: chain C residue 345 THR Chi-restraints excluded: chain C residue 392 PHE Chi-restraints excluded: chain C residue 398 ASP Chi-restraints excluded: chain C residue 430 THR Chi-restraints excluded: chain C residue 433 VAL Chi-restraints excluded: chain C residue 436 TRP Chi-restraints excluded: chain C residue 445 VAL Chi-restraints excluded: chain C residue 450 ASN Chi-restraints excluded: chain C residue 488 CYS Chi-restraints excluded: chain C residue 517 LEU Chi-restraints excluded: chain C residue 531 THR Chi-restraints excluded: chain C residue 535 LYS Chi-restraints excluded: chain C residue 576 VAL Chi-restraints excluded: chain C residue 620 VAL Chi-restraints excluded: chain C residue 641 ASN Chi-restraints excluded: chain C residue 745 ASP Chi-restraints excluded: chain C residue 752 LEU Chi-restraints excluded: chain C residue 754 LEU Chi-restraints excluded: chain C residue 786 LYS Chi-restraints excluded: chain C residue 805 ILE Chi-restraints excluded: chain C residue 808 ASP Chi-restraints excluded: chain C residue 822 LEU Chi-restraints excluded: chain C residue 826 VAL Chi-restraints excluded: chain C residue 858 LEU Chi-restraints excluded: chain C residue 907 ASN Chi-restraints excluded: chain C residue 911 VAL Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 954 GLN Chi-restraints excluded: chain C residue 981 LEU Chi-restraints excluded: chain C residue 982 SER Chi-restraints excluded: chain C residue 992 GLN Chi-restraints excluded: chain C residue 993 ILE Chi-restraints excluded: chain C residue 1004 LEU Chi-restraints excluded: chain C residue 1010 GLN Chi-restraints excluded: chain C residue 1037 SER Chi-restraints excluded: chain C residue 1073 LYS Chi-restraints excluded: chain C residue 1101 HIS Chi-restraints excluded: chain C residue 1104 VAL Chi-restraints excluded: chain C residue 1118 ASP Chi-restraints excluded: chain C residue 1127 ASP Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 321 random chunks: chunk 299 optimal weight: 0.9990 chunk 35 optimal weight: 1.9990 chunk 176 optimal weight: 0.9990 chunk 226 optimal weight: 0.0870 chunk 175 optimal weight: 1.9990 chunk 261 optimal weight: 4.9990 chunk 173 optimal weight: 0.9980 chunk 309 optimal weight: 1.9990 chunk 193 optimal weight: 0.6980 chunk 188 optimal weight: 1.9990 chunk 142 optimal weight: 2.9990 overall best weight: 0.7562 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 409 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 580 GLN A 804 GLN A 965 GLN ** A1005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1088 HIS ** B 360 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 563 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 690 GLN B 935 GLN ** B1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1023 ASN C 409 GLN C 544 ASN C 907 ASN ** C1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6946 moved from start: 0.4323 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.064 26301 Z= 0.287 Angle : 0.668 15.010 35808 Z= 0.332 Chirality : 0.048 0.474 4181 Planarity : 0.005 0.080 4587 Dihedral : 8.694 98.896 4438 Min Nonbonded Distance : 2.040 Molprobity Statistics. All-atom Clashscore : 12.77 Ramachandran Plot: Outliers : 0.06 % Allowed : 3.89 % Favored : 96.05 % Rotamer: Outliers : 5.76 % Allowed : 23.70 % Favored : 70.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.30 (0.14), residues: 3187 helix: 1.93 (0.20), residues: 681 sheet: 0.20 (0.19), residues: 698 loop : -1.26 (0.13), residues: 1808 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP C 353 HIS 0.011 0.001 HIS C 655 PHE 0.038 0.002 PHE C 429 TYR 0.051 0.002 TYR C 904 ARG 0.012 0.001 ARG A 328 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6374 Ramachandran restraints generated. 3187 Oldfield, 0 Emsley, 3187 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6374 Ramachandran restraints generated. 3187 Oldfield, 0 Emsley, 3187 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 847 residues out of total 2812 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 161 poor density : 686 time to evaluate : 2.710 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "CYS C 617 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash REVERT: A 29 THR cc_start: 0.7758 (t) cc_final: 0.6488 (p) REVERT: A 30 ASN cc_start: 0.8143 (t0) cc_final: 0.7837 (t0) REVERT: A 177 MET cc_start: -0.0367 (mtp) cc_final: -0.0863 (mtp) REVERT: A 191 GLU cc_start: 0.6840 (mt-10) cc_final: 0.6617 (tt0) REVERT: A 314 GLN cc_start: 0.7026 (tm-30) cc_final: 0.6544 (tm-30) REVERT: A 370 ASN cc_start: 0.4907 (t0) cc_final: 0.4622 (t0) REVERT: A 386 LYS cc_start: 0.7695 (OUTLIER) cc_final: 0.7206 (mttt) REVERT: A 424 LYS cc_start: 0.7262 (tptt) cc_final: 0.7013 (tptt) REVERT: A 430 THR cc_start: 0.8182 (OUTLIER) cc_final: 0.7834 (p) REVERT: A 493 GLN cc_start: 0.7501 (tm-30) cc_final: 0.7273 (tm-30) REVERT: A 564 GLN cc_start: 0.6642 (mm-40) cc_final: 0.6186 (mm-40) REVERT: A 595 VAL cc_start: 0.8516 (OUTLIER) cc_final: 0.8162 (p) REVERT: A 596 SER cc_start: 0.8412 (m) cc_final: 0.8049 (p) REVERT: A 693 ILE cc_start: 0.8623 (OUTLIER) cc_final: 0.8272 (pt) REVERT: A 733 LYS cc_start: 0.8559 (mttt) cc_final: 0.8301 (mttm) REVERT: A 737 ASP cc_start: 0.7412 (t0) cc_final: 0.7017 (t0) REVERT: A 781 VAL cc_start: 0.8501 (p) cc_final: 0.8127 (t) REVERT: A 790 LYS cc_start: 0.7622 (ttpt) cc_final: 0.7316 (mtpt) REVERT: A 896 ILE cc_start: 0.8026 (mt) cc_final: 0.7774 (tt) REVERT: A 900 MET cc_start: 0.7022 (mtt) cc_final: 0.6774 (mtm) REVERT: A 902 MET cc_start: 0.6933 (tpp) cc_final: 0.6655 (tpp) REVERT: A 934 ILE cc_start: 0.8654 (OUTLIER) cc_final: 0.8420 (mt) REVERT: A 964 LYS cc_start: 0.8152 (ttmp) cc_final: 0.7914 (ttmp) REVERT: A 1029 MET cc_start: 0.7806 (tpp) cc_final: 0.7417 (tpp) REVERT: A 1096 VAL cc_start: 0.8522 (m) cc_final: 0.8203 (t) REVERT: A 1123 SER cc_start: 0.8235 (t) cc_final: 0.7803 (p) REVERT: B 120 VAL cc_start: 0.8196 (OUTLIER) cc_final: 0.7846 (m) REVERT: B 132 GLU cc_start: 0.6152 (mm-30) cc_final: 0.5600 (mm-30) REVERT: B 193 VAL cc_start: 0.8392 (OUTLIER) cc_final: 0.7701 (m) REVERT: B 274 THR cc_start: 0.7852 (m) cc_final: 0.7628 (p) REVERT: B 287 ASP cc_start: 0.6396 (t0) cc_final: 0.6159 (m-30) REVERT: B 599 THR cc_start: 0.7857 (m) cc_final: 0.7631 (t) REVERT: B 804 GLN cc_start: 0.7820 (mp10) cc_final: 0.7501 (mp10) REVERT: B 819 GLU cc_start: 0.6716 (mt-10) cc_final: 0.6509 (mt-10) REVERT: B 1028 LYS cc_start: 0.8024 (tppt) cc_final: 0.7628 (tttt) REVERT: B 1029 MET cc_start: 0.7837 (tpp) cc_final: 0.7497 (ttm) REVERT: C 46 SER cc_start: 0.7889 (m) cc_final: 0.7648 (p) REVERT: C 63 THR cc_start: 0.6672 (OUTLIER) cc_final: 0.6247 (t) REVERT: C 101 ILE cc_start: 0.7834 (OUTLIER) cc_final: 0.7594 (mp) REVERT: C 134 GLN cc_start: 0.5737 (tp-100) cc_final: 0.5505 (tp-100) REVERT: C 169 GLU cc_start: 0.7469 (mp0) cc_final: 0.7225 (mp0) REVERT: C 205 SER cc_start: 0.8234 (m) cc_final: 0.7967 (p) REVERT: C 317 ASN cc_start: 0.7185 (m-40) cc_final: 0.6546 (m-40) REVERT: C 333 THR cc_start: 0.7935 (OUTLIER) cc_final: 0.7629 (p) REVERT: C 378 LYS cc_start: 0.7827 (ptpt) cc_final: 0.7526 (ptpt) REVERT: C 436 TRP cc_start: 0.6367 (OUTLIER) cc_final: 0.6139 (p-90) REVERT: C 535 LYS cc_start: 0.7862 (OUTLIER) cc_final: 0.7614 (mtpp) REVERT: C 704 SER cc_start: 0.8474 (t) cc_final: 0.8164 (p) REVERT: C 752 LEU cc_start: 0.8560 (OUTLIER) cc_final: 0.8070 (mt) REVERT: C 819 GLU cc_start: 0.6871 (mt-10) cc_final: 0.6628 (mt-10) REVERT: C 823 PHE cc_start: 0.7299 (t80) cc_final: 0.7000 (t80) REVERT: C 900 MET cc_start: 0.7281 (mtp) cc_final: 0.7000 (mtp) REVERT: C 981 LEU cc_start: 0.8377 (OUTLIER) cc_final: 0.8176 (mm) REVERT: C 1010 GLN cc_start: 0.7360 (OUTLIER) cc_final: 0.7132 (mp10) REVERT: C 1101 HIS cc_start: 0.6203 (OUTLIER) cc_final: 0.4692 (m-70) outliers start: 161 outliers final: 114 residues processed: 788 average time/residue: 0.3663 time to fit residues: 451.3806 Evaluate side-chains 808 residues out of total 2812 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 130 poor density : 678 time to evaluate : 2.531 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 VAL Chi-restraints excluded: chain A residue 136 CYS Chi-restraints excluded: chain A residue 215 ASP Chi-restraints excluded: chain A residue 233 ILE Chi-restraints excluded: chain A residue 240 THR Chi-restraints excluded: chain A residue 245 HIS Chi-restraints excluded: chain A residue 304 LYS Chi-restraints excluded: chain A residue 335 LEU Chi-restraints excluded: chain A residue 350 VAL Chi-restraints excluded: chain A residue 353 TRP Chi-restraints excluded: chain A residue 373 SER Chi-restraints excluded: chain A residue 386 LYS Chi-restraints excluded: chain A residue 387 LEU Chi-restraints excluded: chain A residue 398 ASP Chi-restraints excluded: chain A residue 401 VAL Chi-restraints excluded: chain A residue 430 THR Chi-restraints excluded: chain A residue 481 ASN Chi-restraints excluded: chain A residue 515 PHE Chi-restraints excluded: chain A residue 524 VAL Chi-restraints excluded: chain A residue 525 CYS Chi-restraints excluded: chain A residue 559 PHE Chi-restraints excluded: chain A residue 588 THR Chi-restraints excluded: chain A residue 592 PHE Chi-restraints excluded: chain A residue 595 VAL Chi-restraints excluded: chain A residue 606 ASN Chi-restraints excluded: chain A residue 607 GLN Chi-restraints excluded: chain A residue 693 ILE Chi-restraints excluded: chain A residue 709 ASN Chi-restraints excluded: chain A residue 716 THR Chi-restraints excluded: chain A residue 738 CYS Chi-restraints excluded: chain A residue 761 THR Chi-restraints excluded: chain A residue 776 LYS Chi-restraints excluded: chain A residue 791 THR Chi-restraints excluded: chain A residue 858 LEU Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 1004 LEU Chi-restraints excluded: chain A residue 1030 SER Chi-restraints excluded: chain B residue 32 PHE Chi-restraints excluded: chain B residue 81 ASN Chi-restraints excluded: chain B residue 95 THR Chi-restraints excluded: chain B residue 101 ILE Chi-restraints excluded: chain B residue 108 THR Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 125 ASN Chi-restraints excluded: chain B residue 126 VAL Chi-restraints excluded: chain B residue 175 PHE Chi-restraints excluded: chain B residue 193 VAL Chi-restraints excluded: chain B residue 200 TYR Chi-restraints excluded: chain B residue 207 HIS Chi-restraints excluded: chain B residue 208 THR Chi-restraints excluded: chain B residue 216 LEU Chi-restraints excluded: chain B residue 224 GLU Chi-restraints excluded: chain B residue 227 VAL Chi-restraints excluded: chain B residue 312 ILE Chi-restraints excluded: chain B residue 368 LEU Chi-restraints excluded: chain B residue 512 VAL Chi-restraints excluded: chain B residue 553 THR Chi-restraints excluded: chain B residue 554 GLU Chi-restraints excluded: chain B residue 611 LEU Chi-restraints excluded: chain B residue 651 ILE Chi-restraints excluded: chain B residue 699 LEU Chi-restraints excluded: chain B residue 709 ASN Chi-restraints excluded: chain B residue 734 THR Chi-restraints excluded: chain B residue 742 ILE Chi-restraints excluded: chain B residue 745 ASP Chi-restraints excluded: chain B residue 761 THR Chi-restraints excluded: chain B residue 768 THR Chi-restraints excluded: chain B residue 787 GLN Chi-restraints excluded: chain B residue 858 LEU Chi-restraints excluded: chain B residue 933 LYS Chi-restraints excluded: chain B residue 1034 LEU Chi-restraints excluded: chain B residue 1072 GLU Chi-restraints excluded: chain B residue 1076 THR Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain B residue 1106 GLN Chi-restraints excluded: chain B residue 1108 ASN Chi-restraints excluded: chain B residue 1133 VAL Chi-restraints excluded: chain B residue 1145 LEU Chi-restraints excluded: chain C residue 63 THR Chi-restraints excluded: chain C residue 95 THR Chi-restraints excluded: chain C residue 101 ILE Chi-restraints excluded: chain C residue 108 THR Chi-restraints excluded: chain C residue 215 ASP Chi-restraints excluded: chain C residue 216 LEU Chi-restraints excluded: chain C residue 223 LEU Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 234 ASN Chi-restraints excluded: chain C residue 245 HIS Chi-restraints excluded: chain C residue 289 VAL Chi-restraints excluded: chain C residue 318 PHE Chi-restraints excluded: chain C residue 333 THR Chi-restraints excluded: chain C residue 341 VAL Chi-restraints excluded: chain C residue 345 THR Chi-restraints excluded: chain C residue 385 THR Chi-restraints excluded: chain C residue 392 PHE Chi-restraints excluded: chain C residue 398 ASP Chi-restraints excluded: chain C residue 430 THR Chi-restraints excluded: chain C residue 433 VAL Chi-restraints excluded: chain C residue 436 TRP Chi-restraints excluded: chain C residue 445 VAL Chi-restraints excluded: chain C residue 450 ASN Chi-restraints excluded: chain C residue 488 CYS Chi-restraints excluded: chain C residue 517 LEU Chi-restraints excluded: chain C residue 531 THR Chi-restraints excluded: chain C residue 535 LYS Chi-restraints excluded: chain C residue 544 ASN Chi-restraints excluded: chain C residue 576 VAL Chi-restraints excluded: chain C residue 620 VAL Chi-restraints excluded: chain C residue 641 ASN Chi-restraints excluded: chain C residue 696 THR Chi-restraints excluded: chain C residue 745 ASP Chi-restraints excluded: chain C residue 752 LEU Chi-restraints excluded: chain C residue 754 LEU Chi-restraints excluded: chain C residue 805 ILE Chi-restraints excluded: chain C residue 808 ASP Chi-restraints excluded: chain C residue 822 LEU Chi-restraints excluded: chain C residue 826 VAL Chi-restraints excluded: chain C residue 907 ASN Chi-restraints excluded: chain C residue 911 VAL Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 981 LEU Chi-restraints excluded: chain C residue 984 LEU Chi-restraints excluded: chain C residue 992 GLN Chi-restraints excluded: chain C residue 1004 LEU Chi-restraints excluded: chain C residue 1010 GLN Chi-restraints excluded: chain C residue 1037 SER Chi-restraints excluded: chain C residue 1101 HIS Chi-restraints excluded: chain C residue 1104 VAL Chi-restraints excluded: chain C residue 1118 ASP Chi-restraints excluded: chain C residue 1127 ASP Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 321 random chunks: chunk 191 optimal weight: 0.8980 chunk 123 optimal weight: 6.9990 chunk 184 optimal weight: 1.9990 chunk 93 optimal weight: 0.8980 chunk 60 optimal weight: 1.9990 chunk 59 optimal weight: 1.9990 chunk 196 optimal weight: 0.9980 chunk 210 optimal weight: 0.9980 chunk 152 optimal weight: 0.9990 chunk 28 optimal weight: 1.9990 chunk 243 optimal weight: 1.9990 overall best weight: 0.9582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 641 ASN A 804 GLN A1088 HIS B 360 ASN ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 563 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 544 ASN C 603 ASN C 907 ASN ** C1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6972 moved from start: 0.4446 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.086 26301 Z= 0.340 Angle : 0.682 16.442 35808 Z= 0.341 Chirality : 0.048 0.470 4181 Planarity : 0.005 0.082 4587 Dihedral : 8.546 96.551 4426 Min Nonbonded Distance : 2.032 Molprobity Statistics. All-atom Clashscore : 13.19 Ramachandran Plot: Outliers : 0.06 % Allowed : 4.08 % Favored : 95.86 % Rotamer: Outliers : 5.76 % Allowed : 24.10 % Favored : 70.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.37 (0.14), residues: 3187 helix: 1.87 (0.20), residues: 673 sheet: 0.11 (0.19), residues: 704 loop : -1.28 (0.13), residues: 1810 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP C 353 HIS 0.011 0.001 HIS C 655 PHE 0.027 0.002 PHE B 562 TYR 0.044 0.002 TYR C 904 ARG 0.011 0.001 ARG A 328 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6374 Ramachandran restraints generated. 3187 Oldfield, 0 Emsley, 3187 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6374 Ramachandran restraints generated. 3187 Oldfield, 0 Emsley, 3187 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 852 residues out of total 2812 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 161 poor density : 691 time to evaluate : 2.587 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "CYS C 617 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash REVERT: A 29 THR cc_start: 0.7846 (t) cc_final: 0.6556 (p) REVERT: A 30 ASN cc_start: 0.8150 (t0) cc_final: 0.7786 (t0) REVERT: A 177 MET cc_start: -0.0342 (mtp) cc_final: -0.0823 (mtp) REVERT: A 191 GLU cc_start: 0.6859 (mt-10) cc_final: 0.6630 (tt0) REVERT: A 314 GLN cc_start: 0.7127 (tm-30) cc_final: 0.6624 (tm-30) REVERT: A 370 ASN cc_start: 0.5005 (t0) cc_final: 0.4710 (t0) REVERT: A 386 LYS cc_start: 0.7727 (OUTLIER) cc_final: 0.7208 (mttt) REVERT: A 388 ASN cc_start: 0.7881 (t0) cc_final: 0.7668 (t0) REVERT: A 424 LYS cc_start: 0.7304 (tptt) cc_final: 0.7077 (tptt) REVERT: A 430 THR cc_start: 0.8184 (OUTLIER) cc_final: 0.7803 (p) REVERT: A 493 GLN cc_start: 0.7570 (tm-30) cc_final: 0.7272 (tm-30) REVERT: A 564 GLN cc_start: 0.6746 (mm-40) cc_final: 0.6295 (mm-40) REVERT: A 595 VAL cc_start: 0.8498 (OUTLIER) cc_final: 0.8099 (p) REVERT: A 606 ASN cc_start: 0.7972 (OUTLIER) cc_final: 0.7650 (t0) REVERT: A 693 ILE cc_start: 0.8619 (OUTLIER) cc_final: 0.8270 (pt) REVERT: A 733 LYS cc_start: 0.8570 (mttt) cc_final: 0.8352 (mttm) REVERT: A 737 ASP cc_start: 0.7403 (t0) cc_final: 0.7013 (t0) REVERT: A 781 VAL cc_start: 0.8495 (p) cc_final: 0.8130 (t) REVERT: A 790 LYS cc_start: 0.7653 (ttpt) cc_final: 0.7373 (mtpt) REVERT: A 896 ILE cc_start: 0.8025 (mt) cc_final: 0.7767 (tt) REVERT: A 900 MET cc_start: 0.7063 (mtt) cc_final: 0.6806 (mtm) REVERT: A 934 ILE cc_start: 0.8626 (OUTLIER) cc_final: 0.8406 (mt) REVERT: A 964 LYS cc_start: 0.8164 (ttmp) cc_final: 0.7913 (ttmp) REVERT: A 1029 MET cc_start: 0.7801 (tpp) cc_final: 0.7415 (tpp) REVERT: A 1096 VAL cc_start: 0.8533 (m) cc_final: 0.8214 (t) REVERT: A 1123 SER cc_start: 0.8278 (t) cc_final: 0.7830 (p) REVERT: B 41 LYS cc_start: 0.8338 (mmtp) cc_final: 0.8103 (mmtm) REVERT: B 120 VAL cc_start: 0.8204 (OUTLIER) cc_final: 0.7866 (m) REVERT: B 132 GLU cc_start: 0.6222 (mm-30) cc_final: 0.5688 (mm-30) REVERT: B 193 VAL cc_start: 0.8433 (OUTLIER) cc_final: 0.7777 (m) REVERT: B 274 THR cc_start: 0.7904 (m) cc_final: 0.7607 (p) REVERT: B 287 ASP cc_start: 0.6406 (t0) cc_final: 0.6159 (m-30) REVERT: B 568 ASP cc_start: 0.6460 (p0) cc_final: 0.6089 (p0) REVERT: B 599 THR cc_start: 0.7922 (m) cc_final: 0.7717 (t) REVERT: B 752 LEU cc_start: 0.8247 (OUTLIER) cc_final: 0.7212 (mm) REVERT: B 804 GLN cc_start: 0.7795 (mp10) cc_final: 0.7550 (mp10) REVERT: B 819 GLU cc_start: 0.6747 (mt-10) cc_final: 0.6524 (mt-10) REVERT: B 1028 LYS cc_start: 0.8034 (tppt) cc_final: 0.7616 (tttt) REVERT: B 1029 MET cc_start: 0.7852 (tpp) cc_final: 0.7504 (ttm) REVERT: C 46 SER cc_start: 0.7921 (m) cc_final: 0.7672 (p) REVERT: C 63 THR cc_start: 0.6657 (OUTLIER) cc_final: 0.6336 (t) REVERT: C 101 ILE cc_start: 0.7953 (OUTLIER) cc_final: 0.7736 (mp) REVERT: C 169 GLU cc_start: 0.7426 (mp0) cc_final: 0.7159 (mp0) REVERT: C 205 SER cc_start: 0.8299 (m) cc_final: 0.7997 (p) REVERT: C 274 THR cc_start: 0.8010 (m) cc_final: 0.7689 (p) REVERT: C 317 ASN cc_start: 0.7246 (m-40) cc_final: 0.6602 (m-40) REVERT: C 333 THR cc_start: 0.7935 (OUTLIER) cc_final: 0.7623 (p) REVERT: C 378 LYS cc_start: 0.7824 (ptpt) cc_final: 0.7511 (ptpt) REVERT: C 436 TRP cc_start: 0.6469 (OUTLIER) cc_final: 0.6255 (p-90) REVERT: C 692 ILE cc_start: 0.8426 (mp) cc_final: 0.8173 (mt) REVERT: C 704 SER cc_start: 0.8472 (t) cc_final: 0.8175 (p) REVERT: C 752 LEU cc_start: 0.8562 (OUTLIER) cc_final: 0.8016 (mt) REVERT: C 823 PHE cc_start: 0.7345 (t80) cc_final: 0.7059 (t80) REVERT: C 900 MET cc_start: 0.7346 (mtp) cc_final: 0.7064 (mtp) REVERT: C 994 ASP cc_start: 0.7355 (t70) cc_final: 0.7126 (t70) REVERT: C 1101 HIS cc_start: 0.6462 (OUTLIER) cc_final: 0.4937 (m-70) outliers start: 161 outliers final: 121 residues processed: 790 average time/residue: 0.3687 time to fit residues: 456.7911 Evaluate side-chains 814 residues out of total 2812 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 136 poor density : 678 time to evaluate : 2.862 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 VAL Chi-restraints excluded: chain A residue 136 CYS Chi-restraints excluded: chain A residue 215 ASP Chi-restraints excluded: chain A residue 233 ILE Chi-restraints excluded: chain A residue 235 ILE Chi-restraints excluded: chain A residue 240 THR Chi-restraints excluded: chain A residue 245 HIS Chi-restraints excluded: chain A residue 304 LYS Chi-restraints excluded: chain A residue 335 LEU Chi-restraints excluded: chain A residue 350 VAL Chi-restraints excluded: chain A residue 373 SER Chi-restraints excluded: chain A residue 386 LYS Chi-restraints excluded: chain A residue 398 ASP Chi-restraints excluded: chain A residue 401 VAL Chi-restraints excluded: chain A residue 430 THR Chi-restraints excluded: chain A residue 481 ASN Chi-restraints excluded: chain A residue 515 PHE Chi-restraints excluded: chain A residue 524 VAL Chi-restraints excluded: chain A residue 525 CYS Chi-restraints excluded: chain A residue 559 PHE Chi-restraints excluded: chain A residue 588 THR Chi-restraints excluded: chain A residue 592 PHE Chi-restraints excluded: chain A residue 595 VAL Chi-restraints excluded: chain A residue 606 ASN Chi-restraints excluded: chain A residue 607 GLN Chi-restraints excluded: chain A residue 641 ASN Chi-restraints excluded: chain A residue 673 SER Chi-restraints excluded: chain A residue 693 ILE Chi-restraints excluded: chain A residue 709 ASN Chi-restraints excluded: chain A residue 716 THR Chi-restraints excluded: chain A residue 738 CYS Chi-restraints excluded: chain A residue 761 THR Chi-restraints excluded: chain A residue 776 LYS Chi-restraints excluded: chain A residue 791 THR Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 1004 LEU Chi-restraints excluded: chain A residue 1086 LYS Chi-restraints excluded: chain B residue 32 PHE Chi-restraints excluded: chain B residue 81 ASN Chi-restraints excluded: chain B residue 101 ILE Chi-restraints excluded: chain B residue 108 THR Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 125 ASN Chi-restraints excluded: chain B residue 126 VAL Chi-restraints excluded: chain B residue 175 PHE Chi-restraints excluded: chain B residue 193 VAL Chi-restraints excluded: chain B residue 200 TYR Chi-restraints excluded: chain B residue 207 HIS Chi-restraints excluded: chain B residue 208 THR Chi-restraints excluded: chain B residue 216 LEU Chi-restraints excluded: chain B residue 224 GLU Chi-restraints excluded: chain B residue 227 VAL Chi-restraints excluded: chain B residue 312 ILE Chi-restraints excluded: chain B residue 319 ARG Chi-restraints excluded: chain B residue 368 LEU Chi-restraints excluded: chain B residue 512 VAL Chi-restraints excluded: chain B residue 553 THR Chi-restraints excluded: chain B residue 610 VAL Chi-restraints excluded: chain B residue 611 LEU Chi-restraints excluded: chain B residue 651 ILE Chi-restraints excluded: chain B residue 699 LEU Chi-restraints excluded: chain B residue 709 ASN Chi-restraints excluded: chain B residue 734 THR Chi-restraints excluded: chain B residue 742 ILE Chi-restraints excluded: chain B residue 745 ASP Chi-restraints excluded: chain B residue 749 CYS Chi-restraints excluded: chain B residue 752 LEU Chi-restraints excluded: chain B residue 761 THR Chi-restraints excluded: chain B residue 768 THR Chi-restraints excluded: chain B residue 787 GLN Chi-restraints excluded: chain B residue 803 SER Chi-restraints excluded: chain B residue 858 LEU Chi-restraints excluded: chain B residue 933 LYS Chi-restraints excluded: chain B residue 1018 ILE Chi-restraints excluded: chain B residue 1043 CYS Chi-restraints excluded: chain B residue 1076 THR Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain B residue 1106 GLN Chi-restraints excluded: chain B residue 1108 ASN Chi-restraints excluded: chain B residue 1133 VAL Chi-restraints excluded: chain B residue 1145 LEU Chi-restraints excluded: chain C residue 63 THR Chi-restraints excluded: chain C residue 83 VAL Chi-restraints excluded: chain C residue 95 THR Chi-restraints excluded: chain C residue 101 ILE Chi-restraints excluded: chain C residue 108 THR Chi-restraints excluded: chain C residue 215 ASP Chi-restraints excluded: chain C residue 216 LEU Chi-restraints excluded: chain C residue 223 LEU Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 234 ASN Chi-restraints excluded: chain C residue 245 HIS Chi-restraints excluded: chain C residue 287 ASP Chi-restraints excluded: chain C residue 289 VAL Chi-restraints excluded: chain C residue 318 PHE Chi-restraints excluded: chain C residue 333 THR Chi-restraints excluded: chain C residue 341 VAL Chi-restraints excluded: chain C residue 345 THR Chi-restraints excluded: chain C residue 385 THR Chi-restraints excluded: chain C residue 392 PHE Chi-restraints excluded: chain C residue 398 ASP Chi-restraints excluded: chain C residue 430 THR Chi-restraints excluded: chain C residue 433 VAL Chi-restraints excluded: chain C residue 436 TRP Chi-restraints excluded: chain C residue 445 VAL Chi-restraints excluded: chain C residue 450 ASN Chi-restraints excluded: chain C residue 488 CYS Chi-restraints excluded: chain C residue 517 LEU Chi-restraints excluded: chain C residue 531 THR Chi-restraints excluded: chain C residue 576 VAL Chi-restraints excluded: chain C residue 596 SER Chi-restraints excluded: chain C residue 620 VAL Chi-restraints excluded: chain C residue 641 ASN Chi-restraints excluded: chain C residue 696 THR Chi-restraints excluded: chain C residue 745 ASP Chi-restraints excluded: chain C residue 752 LEU Chi-restraints excluded: chain C residue 754 LEU Chi-restraints excluded: chain C residue 786 LYS Chi-restraints excluded: chain C residue 805 ILE Chi-restraints excluded: chain C residue 808 ASP Chi-restraints excluded: chain C residue 822 LEU Chi-restraints excluded: chain C residue 826 VAL Chi-restraints excluded: chain C residue 907 ASN Chi-restraints excluded: chain C residue 911 VAL Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 982 SER Chi-restraints excluded: chain C residue 984 LEU Chi-restraints excluded: chain C residue 992 GLN Chi-restraints excluded: chain C residue 996 LEU Chi-restraints excluded: chain C residue 1002 GLN Chi-restraints excluded: chain C residue 1004 LEU Chi-restraints excluded: chain C residue 1101 HIS Chi-restraints excluded: chain C residue 1104 VAL Chi-restraints excluded: chain C residue 1106 GLN Chi-restraints excluded: chain C residue 1118 ASP Chi-restraints excluded: chain C residue 1127 ASP Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 321 random chunks: chunk 281 optimal weight: 0.9980 chunk 296 optimal weight: 0.0870 chunk 270 optimal weight: 1.9990 chunk 288 optimal weight: 0.3980 chunk 173 optimal weight: 0.5980 chunk 125 optimal weight: 0.9990 chunk 226 optimal weight: 6.9990 chunk 88 optimal weight: 0.5980 chunk 260 optimal weight: 0.0670 chunk 272 optimal weight: 0.9980 chunk 287 optimal weight: 0.0370 overall best weight: 0.2374 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 409 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 641 ASN A 804 GLN A 965 GLN ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 563 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 913 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 969 ASN ** B1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 603 ASN ** C 955 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6903 moved from start: 0.4615 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.065 26301 Z= 0.193 Angle : 0.652 17.467 35808 Z= 0.325 Chirality : 0.047 0.452 4181 Planarity : 0.005 0.086 4587 Dihedral : 8.332 94.912 4426 Min Nonbonded Distance : 2.068 Molprobity Statistics. All-atom Clashscore : 11.91 Ramachandran Plot: Outliers : 0.06 % Allowed : 3.48 % Favored : 96.45 % Rotamer: Outliers : 4.76 % Allowed : 25.53 % Favored : 69.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.26 (0.14), residues: 3187 helix: 2.09 (0.20), residues: 666 sheet: 0.17 (0.19), residues: 685 loop : -1.22 (0.13), residues: 1836 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP C 353 HIS 0.011 0.001 HIS C 655 PHE 0.029 0.002 PHE B 541 TYR 0.034 0.001 TYR C 904 ARG 0.013 0.001 ARG B 765 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6374 Ramachandran restraints generated. 3187 Oldfield, 0 Emsley, 3187 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6374 Ramachandran restraints generated. 3187 Oldfield, 0 Emsley, 3187 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 796 residues out of total 2812 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 133 poor density : 663 time to evaluate : 2.868 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "CYS C 617 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash REVERT: A 29 THR cc_start: 0.7686 (t) cc_final: 0.6373 (p) REVERT: A 30 ASN cc_start: 0.8080 (t0) cc_final: 0.7753 (t0) REVERT: A 177 MET cc_start: -0.0417 (mtp) cc_final: -0.0873 (mtp) REVERT: A 314 GLN cc_start: 0.7125 (tm-30) cc_final: 0.6552 (tm-30) REVERT: A 370 ASN cc_start: 0.4967 (t0) cc_final: 0.4672 (t0) REVERT: A 386 LYS cc_start: 0.7631 (OUTLIER) cc_final: 0.7159 (mttt) REVERT: A 388 ASN cc_start: 0.7892 (t0) cc_final: 0.7646 (t0) REVERT: A 430 THR cc_start: 0.8123 (OUTLIER) cc_final: 0.7727 (p) REVERT: A 432 CYS cc_start: 0.5504 (m) cc_final: 0.5176 (m) REVERT: A 493 GLN cc_start: 0.7535 (tm-30) cc_final: 0.7259 (tm-30) REVERT: A 564 GLN cc_start: 0.6676 (mm-40) cc_final: 0.6229 (mm-40) REVERT: A 595 VAL cc_start: 0.8357 (OUTLIER) cc_final: 0.8058 (p) REVERT: A 606 ASN cc_start: 0.7968 (OUTLIER) cc_final: 0.7612 (t0) REVERT: A 673 SER cc_start: 0.8613 (t) cc_final: 0.7998 (m) REVERT: A 693 ILE cc_start: 0.8592 (OUTLIER) cc_final: 0.8230 (pt) REVERT: A 733 LYS cc_start: 0.8492 (mttt) cc_final: 0.8267 (mttm) REVERT: A 737 ASP cc_start: 0.7322 (t0) cc_final: 0.6958 (t0) REVERT: A 781 VAL cc_start: 0.8478 (p) cc_final: 0.8121 (t) REVERT: A 790 LYS cc_start: 0.7632 (ttpt) cc_final: 0.7376 (mtpt) REVERT: A 865 LEU cc_start: 0.8596 (mt) cc_final: 0.8384 (mt) REVERT: A 900 MET cc_start: 0.6822 (mtt) cc_final: 0.6587 (mtm) REVERT: A 934 ILE cc_start: 0.8602 (OUTLIER) cc_final: 0.8390 (mt) REVERT: A 964 LYS cc_start: 0.8139 (ttmp) cc_final: 0.7896 (ttmp) REVERT: A 1029 MET cc_start: 0.7727 (tpp) cc_final: 0.7407 (tpp) REVERT: A 1031 GLU cc_start: 0.6545 (tm-30) cc_final: 0.6194 (tm-30) REVERT: A 1123 SER cc_start: 0.8235 (t) cc_final: 0.7722 (p) REVERT: B 52 GLN cc_start: 0.7958 (tm-30) cc_final: 0.7525 (tm-30) REVERT: B 120 VAL cc_start: 0.8198 (OUTLIER) cc_final: 0.7820 (m) REVERT: B 126 VAL cc_start: 0.7761 (OUTLIER) cc_final: 0.7517 (p) REVERT: B 132 GLU cc_start: 0.5969 (mm-30) cc_final: 0.5568 (mm-30) REVERT: B 193 VAL cc_start: 0.8401 (OUTLIER) cc_final: 0.7743 (m) REVERT: B 205 SER cc_start: 0.7978 (t) cc_final: 0.7715 (p) REVERT: B 287 ASP cc_start: 0.6321 (t0) cc_final: 0.6078 (m-30) REVERT: B 568 ASP cc_start: 0.6431 (p0) cc_final: 0.6051 (p0) REVERT: B 599 THR cc_start: 0.7881 (m) cc_final: 0.7643 (t) REVERT: B 644 GLN cc_start: 0.7493 (tp-100) cc_final: 0.7236 (tp-100) REVERT: B 780 GLU cc_start: 0.7113 (OUTLIER) cc_final: 0.6806 (tm-30) REVERT: B 804 GLN cc_start: 0.7731 (mp10) cc_final: 0.7510 (mp10) REVERT: B 819 GLU cc_start: 0.6674 (mt-10) cc_final: 0.6456 (mt-10) REVERT: B 1028 LYS cc_start: 0.7938 (tppt) cc_final: 0.7485 (tttt) REVERT: B 1029 MET cc_start: 0.7718 (tpp) cc_final: 0.7410 (ttm) REVERT: C 46 SER cc_start: 0.7846 (m) cc_final: 0.7629 (p) REVERT: C 63 THR cc_start: 0.6564 (OUTLIER) cc_final: 0.6238 (t) REVERT: C 190 ARG cc_start: 0.7376 (mtt180) cc_final: 0.7092 (mmm-85) REVERT: C 205 SER cc_start: 0.8127 (m) cc_final: 0.7838 (p) REVERT: C 317 ASN cc_start: 0.7158 (m-40) cc_final: 0.6660 (m-40) REVERT: C 333 THR cc_start: 0.7919 (OUTLIER) cc_final: 0.7611 (p) REVERT: C 378 LYS cc_start: 0.7732 (ptpt) cc_final: 0.7427 (ptpt) REVERT: C 436 TRP cc_start: 0.6359 (OUTLIER) cc_final: 0.6102 (p-90) REVERT: C 692 ILE cc_start: 0.8387 (mp) cc_final: 0.7909 (mt) REVERT: C 704 SER cc_start: 0.8431 (t) cc_final: 0.8111 (p) REVERT: C 752 LEU cc_start: 0.8509 (OUTLIER) cc_final: 0.8051 (mt) REVERT: C 823 PHE cc_start: 0.7254 (t80) cc_final: 0.7000 (t80) REVERT: C 900 MET cc_start: 0.7223 (mtp) cc_final: 0.6936 (mtp) REVERT: C 981 LEU cc_start: 0.8404 (mm) cc_final: 0.8074 (mp) REVERT: C 994 ASP cc_start: 0.7294 (t70) cc_final: 0.7010 (t70) REVERT: C 1010 GLN cc_start: 0.7332 (OUTLIER) cc_final: 0.7124 (mp10) REVERT: C 1101 HIS cc_start: 0.6372 (OUTLIER) cc_final: 0.4915 (m-70) outliers start: 133 outliers final: 98 residues processed: 745 average time/residue: 0.3685 time to fit residues: 429.6924 Evaluate side-chains 765 residues out of total 2812 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 114 poor density : 651 time to evaluate : 2.643 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 VAL Chi-restraints excluded: chain A residue 136 CYS Chi-restraints excluded: chain A residue 141 LEU Chi-restraints excluded: chain A residue 215 ASP Chi-restraints excluded: chain A residue 233 ILE Chi-restraints excluded: chain A residue 235 ILE Chi-restraints excluded: chain A residue 240 THR Chi-restraints excluded: chain A residue 245 HIS Chi-restraints excluded: chain A residue 304 LYS Chi-restraints excluded: chain A residue 335 LEU Chi-restraints excluded: chain A residue 350 VAL Chi-restraints excluded: chain A residue 386 LYS Chi-restraints excluded: chain A residue 398 ASP Chi-restraints excluded: chain A residue 401 VAL Chi-restraints excluded: chain A residue 430 THR Chi-restraints excluded: chain A residue 481 ASN Chi-restraints excluded: chain A residue 524 VAL Chi-restraints excluded: chain A residue 525 CYS Chi-restraints excluded: chain A residue 559 PHE Chi-restraints excluded: chain A residue 588 THR Chi-restraints excluded: chain A residue 592 PHE Chi-restraints excluded: chain A residue 595 VAL Chi-restraints excluded: chain A residue 606 ASN Chi-restraints excluded: chain A residue 607 GLN Chi-restraints excluded: chain A residue 641 ASN Chi-restraints excluded: chain A residue 693 ILE Chi-restraints excluded: chain A residue 709 ASN Chi-restraints excluded: chain A residue 716 THR Chi-restraints excluded: chain A residue 738 CYS Chi-restraints excluded: chain A residue 761 THR Chi-restraints excluded: chain A residue 776 LYS Chi-restraints excluded: chain A residue 791 THR Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 1004 LEU Chi-restraints excluded: chain B residue 32 PHE Chi-restraints excluded: chain B residue 81 ASN Chi-restraints excluded: chain B residue 108 THR Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 126 VAL Chi-restraints excluded: chain B residue 175 PHE Chi-restraints excluded: chain B residue 193 VAL Chi-restraints excluded: chain B residue 200 TYR Chi-restraints excluded: chain B residue 207 HIS Chi-restraints excluded: chain B residue 208 THR Chi-restraints excluded: chain B residue 216 LEU Chi-restraints excluded: chain B residue 227 VAL Chi-restraints excluded: chain B residue 312 ILE Chi-restraints excluded: chain B residue 368 LEU Chi-restraints excluded: chain B residue 512 VAL Chi-restraints excluded: chain B residue 553 THR Chi-restraints excluded: chain B residue 554 GLU Chi-restraints excluded: chain B residue 610 VAL Chi-restraints excluded: chain B residue 611 LEU Chi-restraints excluded: chain B residue 651 ILE Chi-restraints excluded: chain B residue 674 TYR Chi-restraints excluded: chain B residue 699 LEU Chi-restraints excluded: chain B residue 709 ASN Chi-restraints excluded: chain B residue 734 THR Chi-restraints excluded: chain B residue 742 ILE Chi-restraints excluded: chain B residue 761 THR Chi-restraints excluded: chain B residue 768 THR Chi-restraints excluded: chain B residue 780 GLU Chi-restraints excluded: chain B residue 787 GLN Chi-restraints excluded: chain B residue 858 LEU Chi-restraints excluded: chain B residue 933 LYS Chi-restraints excluded: chain B residue 1018 ILE Chi-restraints excluded: chain B residue 1043 CYS Chi-restraints excluded: chain B residue 1072 GLU Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain B residue 1106 GLN Chi-restraints excluded: chain B residue 1145 LEU Chi-restraints excluded: chain C residue 63 THR Chi-restraints excluded: chain C residue 127 VAL Chi-restraints excluded: chain C residue 215 ASP Chi-restraints excluded: chain C residue 216 LEU Chi-restraints excluded: chain C residue 223 LEU Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 234 ASN Chi-restraints excluded: chain C residue 245 HIS Chi-restraints excluded: chain C residue 287 ASP Chi-restraints excluded: chain C residue 289 VAL Chi-restraints excluded: chain C residue 318 PHE Chi-restraints excluded: chain C residue 333 THR Chi-restraints excluded: chain C residue 341 VAL Chi-restraints excluded: chain C residue 345 THR Chi-restraints excluded: chain C residue 385 THR Chi-restraints excluded: chain C residue 398 ASP Chi-restraints excluded: chain C residue 430 THR Chi-restraints excluded: chain C residue 433 VAL Chi-restraints excluded: chain C residue 436 TRP Chi-restraints excluded: chain C residue 445 VAL Chi-restraints excluded: chain C residue 450 ASN Chi-restraints excluded: chain C residue 517 LEU Chi-restraints excluded: chain C residue 531 THR Chi-restraints excluded: chain C residue 576 VAL Chi-restraints excluded: chain C residue 620 VAL Chi-restraints excluded: chain C residue 641 ASN Chi-restraints excluded: chain C residue 745 ASP Chi-restraints excluded: chain C residue 752 LEU Chi-restraints excluded: chain C residue 754 LEU Chi-restraints excluded: chain C residue 805 ILE Chi-restraints excluded: chain C residue 808 ASP Chi-restraints excluded: chain C residue 858 LEU Chi-restraints excluded: chain C residue 911 VAL Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 982 SER Chi-restraints excluded: chain C residue 984 LEU Chi-restraints excluded: chain C residue 992 GLN Chi-restraints excluded: chain C residue 993 ILE Chi-restraints excluded: chain C residue 1002 GLN Chi-restraints excluded: chain C residue 1010 GLN Chi-restraints excluded: chain C residue 1101 HIS Chi-restraints excluded: chain C residue 1104 VAL Chi-restraints excluded: chain C residue 1118 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 321 random chunks: chunk 189 optimal weight: 0.9990 chunk 304 optimal weight: 1.9990 chunk 186 optimal weight: 0.8980 chunk 144 optimal weight: 10.0000 chunk 211 optimal weight: 0.2980 chunk 319 optimal weight: 1.9990 chunk 294 optimal weight: 1.9990 chunk 254 optimal weight: 0.1980 chunk 26 optimal weight: 0.0470 chunk 196 optimal weight: 0.9980 chunk 156 optimal weight: 0.8980 overall best weight: 0.4678 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 409 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 641 ASN A 804 GLN A 965 GLN ** A1011 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 563 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1023 ASN B1135 ASN ** C 955 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6920 moved from start: 0.4717 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.058 26301 Z= 0.229 Angle : 0.659 15.597 35808 Z= 0.329 Chirality : 0.047 0.445 4181 Planarity : 0.005 0.081 4587 Dihedral : 8.235 93.313 4424 Min Nonbonded Distance : 2.055 Molprobity Statistics. All-atom Clashscore : 12.52 Ramachandran Plot: Outliers : 0.06 % Allowed : 3.64 % Favored : 96.30 % Rotamer: Outliers : 4.58 % Allowed : 25.89 % Favored : 69.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.24 (0.14), residues: 3187 helix: 2.14 (0.20), residues: 660 sheet: 0.21 (0.19), residues: 674 loop : -1.22 (0.13), residues: 1853 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP C 353 HIS 0.012 0.001 HIS C 655 PHE 0.027 0.002 PHE B 562 TYR 0.028 0.001 TYR C 904 ARG 0.015 0.001 ARG B 765 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6374 Ramachandran restraints generated. 3187 Oldfield, 0 Emsley, 3187 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6374 Ramachandran restraints generated. 3187 Oldfield, 0 Emsley, 3187 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 799 residues out of total 2812 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 128 poor density : 671 time to evaluate : 2.933 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "CYS C 617 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash REVERT: A 29 THR cc_start: 0.7707 (t) cc_final: 0.6425 (p) REVERT: A 30 ASN cc_start: 0.8080 (t0) cc_final: 0.7779 (t0) REVERT: A 177 MET cc_start: -0.0408 (mtp) cc_final: -0.0876 (mtp) REVERT: A 298 GLU cc_start: 0.6524 (tp30) cc_final: 0.6303 (tp30) REVERT: A 314 GLN cc_start: 0.7107 (tm-30) cc_final: 0.6561 (tm-30) REVERT: A 370 ASN cc_start: 0.4993 (t0) cc_final: 0.4695 (t0) REVERT: A 386 LYS cc_start: 0.7630 (OUTLIER) cc_final: 0.7167 (mttt) REVERT: A 388 ASN cc_start: 0.7962 (t0) cc_final: 0.7729 (t0) REVERT: A 430 THR cc_start: 0.8085 (OUTLIER) cc_final: 0.7715 (p) REVERT: A 493 GLN cc_start: 0.7541 (tm-30) cc_final: 0.7277 (tm-30) REVERT: A 564 GLN cc_start: 0.6748 (mm-40) cc_final: 0.6289 (mm-40) REVERT: A 595 VAL cc_start: 0.8397 (OUTLIER) cc_final: 0.8026 (p) REVERT: A 606 ASN cc_start: 0.7972 (OUTLIER) cc_final: 0.7645 (t0) REVERT: A 673 SER cc_start: 0.8620 (t) cc_final: 0.7994 (m) REVERT: A 693 ILE cc_start: 0.8585 (OUTLIER) cc_final: 0.8231 (pt) REVERT: A 733 LYS cc_start: 0.8512 (mttt) cc_final: 0.8292 (mtpp) REVERT: A 737 ASP cc_start: 0.7282 (t0) cc_final: 0.6935 (t0) REVERT: A 781 VAL cc_start: 0.8479 (p) cc_final: 0.8103 (t) REVERT: A 790 LYS cc_start: 0.7632 (ttpt) cc_final: 0.7398 (mtpt) REVERT: A 865 LEU cc_start: 0.8592 (mt) cc_final: 0.8369 (mm) REVERT: A 895 GLN cc_start: 0.7543 (pm20) cc_final: 0.7157 (pt0) REVERT: A 900 MET cc_start: 0.6821 (mtt) cc_final: 0.6592 (mtm) REVERT: A 934 ILE cc_start: 0.8603 (OUTLIER) cc_final: 0.8398 (mt) REVERT: A 964 LYS cc_start: 0.8153 (ttmp) cc_final: 0.7878 (ttmp) REVERT: A 1029 MET cc_start: 0.7793 (tpp) cc_final: 0.7439 (tpp) REVERT: A 1096 VAL cc_start: 0.8526 (m) cc_final: 0.8200 (t) REVERT: A 1123 SER cc_start: 0.8175 (t) cc_final: 0.7697 (p) REVERT: B 52 GLN cc_start: 0.7967 (tm-30) cc_final: 0.7555 (tm-30) REVERT: B 120 VAL cc_start: 0.8188 (OUTLIER) cc_final: 0.7828 (m) REVERT: B 126 VAL cc_start: 0.7744 (OUTLIER) cc_final: 0.7525 (p) REVERT: B 132 GLU cc_start: 0.6121 (mm-30) cc_final: 0.5537 (mm-30) REVERT: B 193 VAL cc_start: 0.8400 (OUTLIER) cc_final: 0.7726 (m) REVERT: B 205 SER cc_start: 0.7987 (t) cc_final: 0.7759 (p) REVERT: B 231 ILE cc_start: 0.7917 (OUTLIER) cc_final: 0.7624 (mp) REVERT: B 287 ASP cc_start: 0.6340 (t0) cc_final: 0.6103 (m-30) REVERT: B 568 ASP cc_start: 0.6422 (p0) cc_final: 0.6028 (p0) REVERT: B 599 THR cc_start: 0.7899 (m) cc_final: 0.7696 (t) REVERT: B 644 GLN cc_start: 0.7472 (tp-100) cc_final: 0.7156 (tp-100) REVERT: B 765 ARG cc_start: 0.7222 (ttm110) cc_final: 0.6974 (ttm-80) REVERT: B 804 GLN cc_start: 0.7679 (mp10) cc_final: 0.7478 (mp10) REVERT: B 819 GLU cc_start: 0.6677 (mt-10) cc_final: 0.6469 (mt-10) REVERT: B 990 GLU cc_start: 0.6771 (mm-30) cc_final: 0.6563 (mm-30) REVERT: B 1028 LYS cc_start: 0.7963 (tppt) cc_final: 0.7506 (tttt) REVERT: B 1029 MET cc_start: 0.7761 (tpp) cc_final: 0.7444 (ttm) REVERT: C 46 SER cc_start: 0.7816 (m) cc_final: 0.7595 (p) REVERT: C 129 LYS cc_start: 0.7390 (tppt) cc_final: 0.7047 (tppt) REVERT: C 190 ARG cc_start: 0.7372 (mtt180) cc_final: 0.7070 (mmm-85) REVERT: C 205 SER cc_start: 0.8120 (m) cc_final: 0.7845 (p) REVERT: C 317 ASN cc_start: 0.7180 (m-40) cc_final: 0.6706 (m-40) REVERT: C 333 THR cc_start: 0.7939 (OUTLIER) cc_final: 0.7635 (p) REVERT: C 378 LYS cc_start: 0.7773 (ptpt) cc_final: 0.7511 (ptpt) REVERT: C 436 TRP cc_start: 0.6411 (OUTLIER) cc_final: 0.6070 (p-90) REVERT: C 692 ILE cc_start: 0.8370 (mp) cc_final: 0.7976 (mt) REVERT: C 704 SER cc_start: 0.8412 (t) cc_final: 0.8095 (p) REVERT: C 752 LEU cc_start: 0.8530 (OUTLIER) cc_final: 0.8099 (mt) REVERT: C 823 PHE cc_start: 0.7287 (t80) cc_final: 0.7036 (t80) REVERT: C 900 MET cc_start: 0.7243 (mtp) cc_final: 0.6954 (mtp) REVERT: C 981 LEU cc_start: 0.8406 (mm) cc_final: 0.8123 (mp) REVERT: C 994 ASP cc_start: 0.7292 (t70) cc_final: 0.6988 (t70) REVERT: C 1101 HIS cc_start: 0.6468 (OUTLIER) cc_final: 0.4965 (m-70) outliers start: 128 outliers final: 100 residues processed: 747 average time/residue: 0.3741 time to fit residues: 439.6840 Evaluate side-chains 791 residues out of total 2812 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 114 poor density : 677 time to evaluate : 2.642 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 VAL Chi-restraints excluded: chain A residue 136 CYS Chi-restraints excluded: chain A residue 215 ASP Chi-restraints excluded: chain A residue 233 ILE Chi-restraints excluded: chain A residue 235 ILE Chi-restraints excluded: chain A residue 240 THR Chi-restraints excluded: chain A residue 245 HIS Chi-restraints excluded: chain A residue 304 LYS Chi-restraints excluded: chain A residue 350 VAL Chi-restraints excluded: chain A residue 353 TRP Chi-restraints excluded: chain A residue 354 ASN Chi-restraints excluded: chain A residue 386 LYS Chi-restraints excluded: chain A residue 398 ASP Chi-restraints excluded: chain A residue 401 VAL Chi-restraints excluded: chain A residue 430 THR Chi-restraints excluded: chain A residue 481 ASN Chi-restraints excluded: chain A residue 524 VAL Chi-restraints excluded: chain A residue 525 CYS Chi-restraints excluded: chain A residue 532 ASN Chi-restraints excluded: chain A residue 559 PHE Chi-restraints excluded: chain A residue 584 ILE Chi-restraints excluded: chain A residue 588 THR Chi-restraints excluded: chain A residue 592 PHE Chi-restraints excluded: chain A residue 595 VAL Chi-restraints excluded: chain A residue 606 ASN Chi-restraints excluded: chain A residue 607 GLN Chi-restraints excluded: chain A residue 641 ASN Chi-restraints excluded: chain A residue 693 ILE Chi-restraints excluded: chain A residue 709 ASN Chi-restraints excluded: chain A residue 716 THR Chi-restraints excluded: chain A residue 738 CYS Chi-restraints excluded: chain A residue 761 THR Chi-restraints excluded: chain A residue 776 LYS Chi-restraints excluded: chain A residue 791 THR Chi-restraints excluded: chain A residue 911 VAL Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 1004 LEU Chi-restraints excluded: chain B residue 32 PHE Chi-restraints excluded: chain B residue 81 ASN Chi-restraints excluded: chain B residue 108 THR Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 126 VAL Chi-restraints excluded: chain B residue 175 PHE Chi-restraints excluded: chain B residue 193 VAL Chi-restraints excluded: chain B residue 207 HIS Chi-restraints excluded: chain B residue 208 THR Chi-restraints excluded: chain B residue 216 LEU Chi-restraints excluded: chain B residue 227 VAL Chi-restraints excluded: chain B residue 231 ILE Chi-restraints excluded: chain B residue 312 ILE Chi-restraints excluded: chain B residue 368 LEU Chi-restraints excluded: chain B residue 512 VAL Chi-restraints excluded: chain B residue 553 THR Chi-restraints excluded: chain B residue 611 LEU Chi-restraints excluded: chain B residue 651 ILE Chi-restraints excluded: chain B residue 674 TYR Chi-restraints excluded: chain B residue 699 LEU Chi-restraints excluded: chain B residue 709 ASN Chi-restraints excluded: chain B residue 734 THR Chi-restraints excluded: chain B residue 745 ASP Chi-restraints excluded: chain B residue 749 CYS Chi-restraints excluded: chain B residue 761 THR Chi-restraints excluded: chain B residue 768 THR Chi-restraints excluded: chain B residue 787 GLN Chi-restraints excluded: chain B residue 858 LEU Chi-restraints excluded: chain B residue 933 LYS Chi-restraints excluded: chain B residue 1018 ILE Chi-restraints excluded: chain B residue 1043 CYS Chi-restraints excluded: chain B residue 1072 GLU Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain B residue 1106 GLN Chi-restraints excluded: chain B residue 1145 LEU Chi-restraints excluded: chain C residue 95 THR Chi-restraints excluded: chain C residue 127 VAL Chi-restraints excluded: chain C residue 215 ASP Chi-restraints excluded: chain C residue 216 LEU Chi-restraints excluded: chain C residue 223 LEU Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 234 ASN Chi-restraints excluded: chain C residue 245 HIS Chi-restraints excluded: chain C residue 289 VAL Chi-restraints excluded: chain C residue 318 PHE Chi-restraints excluded: chain C residue 333 THR Chi-restraints excluded: chain C residue 341 VAL Chi-restraints excluded: chain C residue 345 THR Chi-restraints excluded: chain C residue 385 THR Chi-restraints excluded: chain C residue 398 ASP Chi-restraints excluded: chain C residue 430 THR Chi-restraints excluded: chain C residue 433 VAL Chi-restraints excluded: chain C residue 436 TRP Chi-restraints excluded: chain C residue 445 VAL Chi-restraints excluded: chain C residue 450 ASN Chi-restraints excluded: chain C residue 517 LEU Chi-restraints excluded: chain C residue 531 THR Chi-restraints excluded: chain C residue 576 VAL Chi-restraints excluded: chain C residue 620 VAL Chi-restraints excluded: chain C residue 641 ASN Chi-restraints excluded: chain C residue 745 ASP Chi-restraints excluded: chain C residue 752 LEU Chi-restraints excluded: chain C residue 754 LEU Chi-restraints excluded: chain C residue 805 ILE Chi-restraints excluded: chain C residue 808 ASP Chi-restraints excluded: chain C residue 816 SER Chi-restraints excluded: chain C residue 822 LEU Chi-restraints excluded: chain C residue 911 VAL Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 982 SER Chi-restraints excluded: chain C residue 984 LEU Chi-restraints excluded: chain C residue 993 ILE Chi-restraints excluded: chain C residue 1002 GLN Chi-restraints excluded: chain C residue 1004 LEU Chi-restraints excluded: chain C residue 1101 HIS Chi-restraints excluded: chain C residue 1104 VAL Chi-restraints excluded: chain C residue 1118 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 321 random chunks: chunk 202 optimal weight: 2.9990 chunk 271 optimal weight: 2.9990 chunk 78 optimal weight: 0.9990 chunk 234 optimal weight: 0.5980 chunk 37 optimal weight: 0.9980 chunk 70 optimal weight: 0.0570 chunk 255 optimal weight: 0.5980 chunk 106 optimal weight: 2.9990 chunk 261 optimal weight: 6.9990 chunk 32 optimal weight: 0.2980 chunk 46 optimal weight: 2.9990 overall best weight: 0.5098 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 317 ASN ** A 409 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 784 GLN A 804 GLN ** A1011 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 563 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 762 GLN ** B1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 955 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4125 r_free = 0.4125 target = 0.166809 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3741 r_free = 0.3741 target = 0.137105 restraints weight = 40778.458| |-----------------------------------------------------------------------------| r_work (start): 0.3663 rms_B_bonded: 2.97 r_work: 0.3530 rms_B_bonded: 3.18 restraints_weight: 0.5000 r_work (final): 0.3530 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7427 moved from start: 0.4788 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.055 26301 Z= 0.238 Angle : 0.665 14.640 35808 Z= 0.333 Chirality : 0.047 0.443 4181 Planarity : 0.005 0.081 4587 Dihedral : 8.025 91.796 4418 Min Nonbonded Distance : 2.060 Molprobity Statistics. All-atom Clashscore : 12.48 Ramachandran Plot: Outliers : 0.06 % Allowed : 3.86 % Favored : 96.08 % Rotamer: Outliers : 4.51 % Allowed : 26.14 % Favored : 69.35 % 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: -0.26 (0.14), residues: 3187 helix: 2.09 (0.20), residues: 665 sheet: 0.19 (0.19), residues: 685 loop : -1.23 (0.13), residues: 1837 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP C 353 HIS 0.012 0.001 HIS C 655 PHE 0.028 0.002 PHE B 562 TYR 0.027 0.001 TYR C 904 ARG 0.014 0.001 ARG B 765 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 8987.13 seconds wall clock time: 158 minutes 31.03 seconds (9511.03 seconds total)