Starting phenix.real_space_refine on Tue Mar 19 02:10:28 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7m0j_23612/03_2024/7m0j_23612.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7m0j_23612/03_2024/7m0j_23612.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.52 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7m0j_23612/03_2024/7m0j_23612.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7m0j_23612/03_2024/7m0j_23612.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7m0j_23612/03_2024/7m0j_23612.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7m0j_23612/03_2024/7m0j_23612.pdb" } resolution = 3.52 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= 0.003 sd= 0.060 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 99 5.16 5 C 14604 2.51 5 N 3783 2.21 5 O 4341 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A PHE 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 170": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 201": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 220": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 265": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 281": "OE1" <-> "OE2" Residue "A PHE 377": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 392": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 420": "OD1" <-> "OD2" Residue "A TYR 421": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 516": "OE1" <-> "OE2" Residue "A PHE 541": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 565": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 592": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 612": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 619": "OE1" <-> "OE2" Residue "A TYR 660": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 661": "OE1" <-> "OE2" Residue "A PHE 718": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 817": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 898": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 988": "OE1" <-> "OE2" Residue "A TYR 1067": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 1084": "OD1" <-> "OD2" Residue "A PHE 1089": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 1121": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 91": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 106": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 170": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 192": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 201": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 220": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 265": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 269": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 298": "OE1" <-> "OE2" Residue "B PHE 377": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 392": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 421": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 541": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 543": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 619": "OE1" <-> "OE2" Residue "B GLU 661": "OE1" <-> "OE2" Residue "B TYR 707": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 718": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 741": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 817": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 823": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 867": "OD1" <-> "OD2" Residue "B PHE 888": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 988": "OE1" <-> "OE2" Residue "B TYR 1067": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 1072": "OE1" <-> "OE2" Residue "B PHE 1089": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 1109": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 1111": "OE1" <-> "OE2" Residue "B PHE 1121": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 1138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 106": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 170": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 192": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 201": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 224": "OE1" <-> "OE2" Residue "C TYR 265": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 266": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 275": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 281": "OE1" <-> "OE2" Residue "C GLU 298": "OE1" <-> "OE2" Residue "C PHE 342": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 377": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 400": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 421": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 427": "OD1" <-> "OD2" Residue "C PHE 541": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 562": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 583": "OE1" <-> "OE2" Residue "C TYR 612": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 619": "OE1" <-> "OE2" Residue "C PHE 718": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 817": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 855": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 868": "OE1" <-> "OE2" Residue "C PHE 888": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 970": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 988": "OE1" <-> "OE2" Residue "C PHE 1062": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 1067": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 1092": "OE1" <-> "OE2" Residue "C PHE 1121": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.05s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 22827 Number of models: 1 Model: "" Number of chains: 3 Chain: "A" Number of atoms: 7609 Number of conformers: 1 Conformer: "" Number of residues, atoms: 972, 7609 Classifications: {'peptide': 972} Link IDs: {'PTRANS': 48, 'TRANS': 923} Chain breaks: 11 Chain: "B" Number of atoms: 7609 Number of conformers: 1 Conformer: "" Number of residues, atoms: 972, 7609 Classifications: {'peptide': 972} Link IDs: {'PTRANS': 48, 'TRANS': 923} Chain breaks: 11 Chain: "C" Number of atoms: 7609 Number of conformers: 1 Conformer: "" Number of residues, atoms: 972, 7609 Classifications: {'peptide': 972} Link IDs: {'PTRANS': 48, 'TRANS': 923} Chain breaks: 11 Time building chain proxies: 10.28, per 1000 atoms: 0.45 Number of scatterers: 22827 At special positions: 0 Unit cell: (137.54, 136.482, 172.454, 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 99 16.00 O 4341 8.00 N 3783 7.00 C 14604 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=36, symmetry=0 Simple disulfide: pdb=" SG CYS A 131 " - pdb=" SG CYS A 166 " distance=2.02 Simple disulfide: pdb=" SG CYS A 291 " - pdb=" SG CYS A 301 " distance=2.02 Simple disulfide: pdb=" SG CYS A 336 " - pdb=" SG CYS A 361 " distance=2.01 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 538 " - pdb=" SG CYS A 590 " distance=2.02 Simple disulfide: pdb=" SG CYS A 617 " - pdb=" SG CYS A 649 " distance=2.02 Simple disulfide: pdb=" SG CYS A 662 " - pdb=" SG CYS A 671 " distance=2.02 Simple disulfide: pdb=" SG CYS A 738 " - pdb=" SG CYS A 760 " distance=2.03 Simple disulfide: pdb=" SG CYS A 743 " - pdb=" SG CYS A 749 " distance=2.02 Simple disulfide: pdb=" SG CYS A1032 " - pdb=" SG CYS A1043 " distance=2.01 Simple disulfide: pdb=" SG CYS A1082 " - pdb=" SG CYS A1126 " distance=2.02 Simple disulfide: pdb=" SG CYS B 131 " - pdb=" SG CYS B 166 " distance=2.04 Simple disulfide: pdb=" SG CYS B 291 " - pdb=" SG CYS B 301 " distance=2.01 Simple disulfide: pdb=" SG CYS B 336 " - pdb=" SG CYS B 361 " distance=2.04 Simple disulfide: pdb=" SG CYS B 379 " - pdb=" SG CYS B 432 " distance=2.04 Simple disulfide: pdb=" SG CYS B 391 " - pdb=" SG CYS B 525 " distance=2.03 Simple disulfide: pdb=" SG CYS B 538 " - pdb=" SG CYS B 590 " distance=2.03 Simple disulfide: pdb=" SG CYS B 617 " - pdb=" SG CYS B 649 " distance=2.03 Simple disulfide: pdb=" SG CYS B 662 " - pdb=" SG CYS B 671 " distance=2.03 Simple disulfide: pdb=" SG CYS B 738 " - pdb=" SG CYS B 760 " distance=2.02 Simple disulfide: pdb=" SG CYS B 743 " - pdb=" SG CYS B 749 " distance=2.02 Simple disulfide: pdb=" SG CYS B1032 " - pdb=" SG CYS B1043 " distance=1.99 Simple disulfide: pdb=" SG CYS B1082 " - pdb=" SG CYS B1126 " distance=2.03 Simple disulfide: pdb=" SG CYS C 131 " - pdb=" SG CYS C 166 " distance=2.03 Simple disulfide: pdb=" SG CYS C 291 " - pdb=" SG CYS C 301 " distance=2.02 Simple disulfide: pdb=" SG CYS C 336 " - pdb=" SG CYS C 361 " distance=2.03 Simple disulfide: pdb=" SG CYS C 379 " - pdb=" SG CYS C 432 " distance=2.04 Simple disulfide: pdb=" SG CYS C 391 " - pdb=" SG CYS C 525 " distance=2.03 Simple disulfide: pdb=" SG CYS C 538 " - pdb=" SG CYS C 590 " distance=2.03 Simple disulfide: pdb=" SG CYS C 617 " - pdb=" SG CYS C 649 " distance=2.02 Simple disulfide: pdb=" SG CYS C 662 " - pdb=" SG CYS C 671 " distance=2.03 Simple disulfide: pdb=" SG CYS C 738 " - pdb=" SG CYS C 760 " distance=2.02 Simple disulfide: pdb=" SG CYS C 743 " - pdb=" SG CYS C 749 " distance=2.03 Simple disulfide: pdb=" SG CYS C1032 " - pdb=" SG CYS C1043 " distance=1.99 Simple disulfide: pdb=" SG CYS C1082 " - pdb=" SG CYS C1126 " distance=2.02 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 7.90 Conformation dependent library (CDL) restraints added in 4.2 seconds 5688 Ramachandran restraints generated. 2844 Oldfield, 0 Emsley, 2844 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 5484 Finding SS restraints... Secondary structure from input PDB file: 71 helices and 48 sheets defined 27.5% alpha, 27.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 3.14 Creating SS restraints... Processing helix chain 'A' and resid 294 through 304 Processing helix chain 'A' and resid 337 through 343 Processing helix chain 'A' and resid 349 through 353 Processing helix chain 'A' and resid 365 through 370 Processing helix chain 'A' and resid 383 through 389 removed outlier: 3.542A pdb=" N LEU A 387 " --> pdb=" O PRO A 384 " (cutoff:3.500A) removed outlier: 4.987A pdb=" N ASN A 388 " --> pdb=" O THR A 385 " (cutoff:3.500A) Processing helix chain 'A' and resid 405 through 410 removed outlier: 5.179A pdb=" N ARG A 408 " --> pdb=" O ASP A 405 " (cutoff:3.500A) Processing helix chain 'A' and resid 438 through 443 removed outlier: 3.551A pdb=" N SER A 443 " --> pdb=" O ASN A 439 " (cutoff:3.500A) Processing helix chain 'A' and resid 616 through 620 Processing helix chain 'A' and resid 737 through 744 Processing helix chain 'A' and resid 746 through 754 removed outlier: 3.652A pdb=" N LEU A 752 " --> pdb=" O GLU A 748 " (cutoff:3.500A) Processing helix chain 'A' and resid 755 through 757 No H-bonds generated for 'chain 'A' and resid 755 through 757' Processing helix chain 'A' and resid 758 through 783 removed outlier: 3.750A pdb=" N GLU A 773 " --> pdb=" O GLY A 769 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N ASP A 775 " --> pdb=" O ALA A 771 " (cutoff:3.500A) Processing helix chain 'A' and resid 801 through 805 removed outlier: 4.114A pdb=" N GLN A 804 " --> pdb=" O ASN A 801 " (cutoff:3.500A) Processing helix chain 'A' and resid 816 through 823 Processing helix chain 'A' and resid 868 through 885 removed outlier: 3.600A pdb=" N GLY A 885 " --> pdb=" O THR A 881 " (cutoff:3.500A) Processing helix chain 'A' and resid 886 through 890 Processing helix chain 'A' and resid 897 through 908 removed outlier: 3.618A pdb=" N TYR A 904 " --> pdb=" O MET A 900 " (cutoff:3.500A) Processing helix chain 'A' and resid 913 through 918 removed outlier: 3.667A pdb=" N TYR A 917 " --> pdb=" O GLN A 913 " (cutoff:3.500A) Processing helix chain 'A' and resid 919 through 941 Processing helix chain 'A' and resid 942 through 944 No H-bonds generated for 'chain 'A' and resid 942 through 944' Processing helix chain 'A' and resid 945 through 965 removed outlier: 3.621A pdb=" N LEU A 959 " --> pdb=" O ASN A 955 " (cutoff:3.500A) Processing helix chain 'A' and resid 976 through 984 removed outlier: 3.697A pdb=" N ILE A 980 " --> pdb=" O VAL A 976 " (cutoff:3.500A) Processing helix chain 'A' and resid 985 through 1033 removed outlier: 4.533A pdb=" N VAL A 991 " --> pdb=" O PRO A 987 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N ARG A 995 " --> pdb=" O VAL A 991 " (cutoff:3.500A) Processing helix chain 'A' and resid 1141 through 1147 Processing helix chain 'B' and resid 294 through 304 Processing helix chain 'B' and resid 337 through 342 Processing helix chain 'B' and resid 349 through 353 Processing helix chain 'B' and resid 365 through 371 Processing helix chain 'B' and resid 386 through 389 Processing helix chain 'B' and resid 405 through 410 removed outlier: 3.950A pdb=" N ARG B 408 " --> pdb=" O ASP B 405 " (cutoff:3.500A) Processing helix chain 'B' and resid 438 through 443 removed outlier: 3.952A pdb=" N SER B 443 " --> pdb=" O ASN B 439 " (cutoff:3.500A) Processing helix chain 'B' and resid 616 through 620 Processing helix chain 'B' and resid 737 through 744 Processing helix chain 'B' and resid 746 through 754 removed outlier: 3.935A pdb=" N LEU B 752 " --> pdb=" O GLU B 748 " (cutoff:3.500A) Processing helix chain 'B' and resid 755 through 757 No H-bonds generated for 'chain 'B' and resid 755 through 757' Processing helix chain 'B' and resid 758 through 783 removed outlier: 3.620A pdb=" N GLU B 773 " --> pdb=" O GLY B 769 " (cutoff:3.500A) removed outlier: 4.217A pdb=" N ASP B 775 " --> pdb=" O ALA B 771 " (cutoff:3.500A) Processing helix chain 'B' and resid 816 through 826 removed outlier: 3.583A pdb=" N ASN B 824 " --> pdb=" O ASP B 820 " (cutoff:3.500A) Processing helix chain 'B' and resid 866 through 885 removed outlier: 3.812A pdb=" N GLY B 885 " --> pdb=" O THR B 881 " (cutoff:3.500A) Processing helix chain 'B' and resid 886 through 890 Processing helix chain 'B' and resid 897 through 909 removed outlier: 3.578A pdb=" N ALA B 903 " --> pdb=" O ALA B 899 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ILE B 909 " --> pdb=" O ARG B 905 " (cutoff:3.500A) Processing helix chain 'B' and resid 913 through 918 removed outlier: 3.546A pdb=" N TYR B 917 " --> pdb=" O GLN B 913 " (cutoff:3.500A) Processing helix chain 'B' and resid 919 through 941 Processing helix chain 'B' and resid 942 through 944 No H-bonds generated for 'chain 'B' and resid 942 through 944' Processing helix chain 'B' and resid 945 through 965 removed outlier: 3.507A pdb=" N VAL B 951 " --> pdb=" O LYS B 947 " (cutoff:3.500A) Processing helix chain 'B' and resid 976 through 984 Processing helix chain 'B' and resid 985 through 1033 removed outlier: 4.370A pdb=" N VAL B 991 " --> pdb=" O PRO B 987 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ASP B 994 " --> pdb=" O GLU B 990 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N ARG B 995 " --> pdb=" O VAL B 991 " (cutoff:3.500A) Processing helix chain 'B' and resid 1125 through 1129 removed outlier: 3.721A pdb=" N VAL B1129 " --> pdb=" O CYS B1126 " (cutoff:3.500A) Processing helix chain 'B' and resid 1141 through 1146 removed outlier: 3.802A pdb=" N LEU B1145 " --> pdb=" O GLN B1142 " (cutoff:3.500A) Processing helix chain 'C' and resid 294 through 303 Processing helix chain 'C' and resid 337 through 342 Processing helix chain 'C' and resid 349 through 353 Processing helix chain 'C' and resid 364 through 370 removed outlier: 4.157A pdb=" N LEU C 368 " --> pdb=" O ASP C 364 " (cutoff:3.500A) Processing helix chain 'C' and resid 383 through 389 removed outlier: 5.508A pdb=" N ASN C 388 " --> pdb=" O THR C 385 " (cutoff:3.500A) Processing helix chain 'C' and resid 405 through 410 removed outlier: 4.755A pdb=" N ARG C 408 " --> pdb=" O ASP C 405 " (cutoff:3.500A) Processing helix chain 'C' and resid 616 through 620 Processing helix chain 'C' and resid 737 through 744 Processing helix chain 'C' and resid 746 through 754 removed outlier: 3.848A pdb=" N LEU C 752 " --> pdb=" O GLU C 748 " (cutoff:3.500A) Processing helix chain 'C' and resid 755 through 757 No H-bonds generated for 'chain 'C' and resid 755 through 757' Processing helix chain 'C' and resid 758 through 783 removed outlier: 4.262A pdb=" N ASP C 775 " --> pdb=" O ALA C 771 " (cutoff:3.500A) Processing helix chain 'C' and resid 801 through 805 removed outlier: 3.997A pdb=" N GLN C 804 " --> pdb=" O ASN C 801 " (cutoff:3.500A) Processing helix chain 'C' and resid 816 through 826 removed outlier: 3.739A pdb=" N LEU C 821 " --> pdb=" O PHE C 817 " (cutoff:3.500A) Processing helix chain 'C' and resid 866 through 885 removed outlier: 3.561A pdb=" N GLY C 885 " --> pdb=" O THR C 881 " (cutoff:3.500A) Processing helix chain 'C' and resid 886 through 891 removed outlier: 3.507A pdb=" N ALA C 890 " --> pdb=" O TRP C 886 " (cutoff:3.500A) Processing helix chain 'C' and resid 897 through 909 removed outlier: 3.941A pdb=" N ALA C 903 " --> pdb=" O ALA C 899 " (cutoff:3.500A) Processing helix chain 'C' and resid 913 through 918 removed outlier: 3.698A pdb=" N TYR C 917 " --> pdb=" O GLN C 913 " (cutoff:3.500A) Processing helix chain 'C' and resid 919 through 941 removed outlier: 3.522A pdb=" N GLN C 935 " --> pdb=" O ILE C 931 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ASP C 936 " --> pdb=" O GLY C 932 " (cutoff:3.500A) Processing helix chain 'C' and resid 945 through 968 removed outlier: 3.950A pdb=" N VAL C 951 " --> pdb=" O LYS C 947 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N LEU C 959 " --> pdb=" O ASN C 955 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N LEU C 966 " --> pdb=" O LEU C 962 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N SER C 967 " --> pdb=" O VAL C 963 " (cutoff:3.500A) removed outlier: 3.614A 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: 5.038A pdb=" N VAL C 991 " --> pdb=" O PRO C 987 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLN C 992 " --> pdb=" O GLU C 988 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N ARG C 995 " --> pdb=" O VAL C 991 " (cutoff:3.500A) Processing helix chain 'C' and resid 1125 through 1129 removed outlier: 3.625A pdb=" N VAL C1129 " --> pdb=" O CYS C1126 " (cutoff:3.500A) Processing helix chain 'C' and resid 1140 through 1147 removed outlier: 3.941A pdb=" N GLU C1144 " --> pdb=" O PRO C1140 " (cutoff:3.500A) removed outlier: 4.314A pdb=" N ASP C1146 " --> pdb=" O GLN C1142 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 28 through 31 removed outlier: 8.375A pdb=" N ASN A 61 " --> pdb=" O TYR A 269 " (cutoff:3.500A) removed outlier: 6.235A pdb=" N TYR A 269 " --> pdb=" O ASN A 61 " (cutoff:3.500A) removed outlier: 4.952A pdb=" N ALA A 264 " --> pdb=" O THR A 95 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N THR A 95 " --> pdb=" O ALA A 264 " (cutoff:3.500A) removed outlier: 5.806A pdb=" N SER A 205 " --> pdb=" O PRO A 225 " (cutoff:3.500A) removed outlier: 9.302A pdb=" N HIS A 207 " --> pdb=" O LEU A 223 " (cutoff:3.500A) removed outlier: 9.019A pdb=" N LEU A 223 " --> pdb=" O HIS A 207 " (cutoff:3.500A) removed outlier: 7.087A pdb=" N VAL A 36 " --> pdb=" O LEU A 223 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 42 through 43 removed outlier: 5.501A pdb=" N ASP C 574 " --> pdb=" O ILE C 587 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N THR C 553 " --> pdb=" O ASP C 586 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 47 through 55 removed outlier: 7.405A pdb=" N THR A 274 " --> pdb=" O ASP A 290 " (cutoff:3.500A) removed outlier: 5.245A pdb=" N ASP A 290 " --> pdb=" O THR A 274 " (cutoff:3.500A) removed outlier: 6.620A pdb=" N LEU A 276 " --> pdb=" O ALA A 288 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N ALA A 288 " --> pdb=" O LEU A 276 " (cutoff:3.500A) removed outlier: 7.122A pdb=" N LYS A 278 " --> pdb=" O THR A 286 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 84 through 85 Processing sheet with id=AA5, first strand: chain 'A' and resid 84 through 85 removed outlier: 3.505A pdb=" N GLY A 103 " --> pdb=" O LEU A 241 " (cutoff:3.500A) removed outlier: 6.516A pdb=" N ALA A 243 " --> pdb=" O ILE A 101 " (cutoff:3.500A) removed outlier: 6.111A pdb=" N ILE A 101 " --> pdb=" O ALA A 243 " (cutoff:3.500A) removed outlier: 5.677A pdb=" N ARG A 102 " --> pdb=" O ASN A 121 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 311 through 319 removed outlier: 5.307A pdb=" N ILE A 312 " --> pdb=" O THR A 599 " (cutoff:3.500A) removed outlier: 7.159A pdb=" N THR A 599 " --> pdb=" O ILE A 312 " (cutoff:3.500A) removed outlier: 5.713A pdb=" N GLN A 314 " --> pdb=" O VAL A 597 " (cutoff:3.500A) removed outlier: 6.897A pdb=" N VAL A 597 " --> pdb=" O GLN A 314 " (cutoff:3.500A) removed outlier: 4.302A pdb=" N GLY A 594 " --> pdb=" O GLN A 613 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 325 through 328 removed outlier: 3.528A pdb=" N THR A 553 " --> pdb=" O ASP A 586 " (cutoff:3.500A) removed outlier: 5.499A pdb=" N ASP A 574 " --> pdb=" O ILE A 587 " (cutoff:3.500A) removed outlier: 6.744A pdb=" N PHE A 565 " --> pdb=" O PHE B 43 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 354 through 356 removed outlier: 3.690A pdb=" N ALA A 435 " --> pdb=" O THR A 376 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 361 through 362 removed outlier: 6.847A pdb=" N CYS A 361 " --> pdb=" O CYS A 525 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 452 through 453 Processing sheet with id=AB2, first strand: chain 'A' and resid 654 through 655 removed outlier: 5.861A pdb=" N GLU A 654 " --> pdb=" O ALA A 694 " (cutoff:3.500A) removed outlier: 8.449A pdb=" N THR A 696 " --> pdb=" O GLU A 654 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N ILE A 670 " --> pdb=" O ILE A 666 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 701 through 704 Processing sheet with id=AB4, first strand: chain 'A' and resid 711 through 715 Processing sheet with id=AB5, first strand: chain 'A' and resid 718 through 722 Processing sheet with id=AB6, first strand: chain 'A' and resid 718 through 722 removed outlier: 3.524A pdb=" N ALA A1056 " --> pdb=" O GLY A1059 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N PHE A1052 " --> pdb=" O LEU A1063 " (cutoff:3.500A) removed outlier: 6.036A pdb=" N TYR A1067 " --> pdb=" O HIS A1048 " (cutoff:3.500A) removed outlier: 5.088A pdb=" N HIS A1048 " --> pdb=" O TYR A1067 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'A' and resid 734 through 736 Processing sheet with id=AB8, first strand: chain 'A' and resid 787 through 790 removed outlier: 6.150A pdb=" N ILE A 788 " --> pdb=" O ASN C 703 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB8 Processing sheet with id=AB9, first strand: chain 'A' and resid 1120 through 1123 Processing sheet with id=AC1, first strand: chain 'A' and resid 1094 through 1097 Processing sheet with id=AC2, first strand: chain 'B' and resid 28 through 30 removed outlier: 8.325A pdb=" N ASN B 61 " --> pdb=" O TYR B 269 " (cutoff:3.500A) removed outlier: 5.865A pdb=" N TYR B 269 " --> pdb=" O ASN B 61 " (cutoff:3.500A) removed outlier: 5.129A pdb=" N ALA B 264 " --> pdb=" O THR B 95 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N THR B 95 " --> pdb=" O ALA B 264 " (cutoff:3.500A) removed outlier: 5.575A pdb=" N SER B 205 " --> pdb=" O PRO B 225 " (cutoff:3.500A) removed outlier: 9.345A pdb=" N HIS B 207 " --> pdb=" O LEU B 223 " (cutoff:3.500A) removed outlier: 9.172A pdb=" N LEU B 223 " --> pdb=" O HIS B 207 " (cutoff:3.500A) removed outlier: 7.068A pdb=" N VAL B 36 " --> pdb=" O LEU B 223 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'B' and resid 47 through 52 removed outlier: 3.828A pdb=" N ASP B 287 " --> pdb=" O LYS B 278 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'B' and resid 84 through 85 removed outlier: 3.551A pdb=" N GLY B 103 " --> pdb=" O LEU B 241 " (cutoff:3.500A) removed outlier: 6.028A pdb=" N ARG B 102 " --> pdb=" O ASN B 121 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N PHE B 168 " --> pdb=" O VAL B 130 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'B' and resid 311 through 319 removed outlier: 5.256A pdb=" N ILE B 312 " --> pdb=" O THR B 599 " (cutoff:3.500A) removed outlier: 7.190A pdb=" N THR B 599 " --> pdb=" O ILE B 312 " (cutoff:3.500A) removed outlier: 6.152A pdb=" N GLN B 314 " --> pdb=" O VAL B 597 " (cutoff:3.500A) removed outlier: 7.002A pdb=" N VAL B 597 " --> pdb=" O GLN B 314 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N SER B 316 " --> pdb=" O VAL B 595 " (cutoff:3.500A) removed outlier: 4.770A pdb=" N GLY B 594 " --> pdb=" O GLN B 613 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'B' and resid 325 through 328 removed outlier: 3.607A pdb=" N PHE B 543 " --> pdb=" O LEU B 546 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N ASP B 574 " --> pdb=" O ILE B 587 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'B' and resid 354 through 356 removed outlier: 3.531A pdb=" N ALA B 435 " --> pdb=" O THR B 376 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'B' and resid 361 through 362 removed outlier: 6.662A pdb=" N CYS B 361 " --> pdb=" O CYS B 525 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'B' and resid 452 through 453 Processing sheet with id=AD1, first strand: chain 'B' and resid 654 through 655 removed outlier: 6.688A pdb=" N ILE B 670 " --> pdb=" O ILE B 666 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'B' and resid 702 through 704 Processing sheet with id=AD3, first strand: chain 'B' and resid 711 through 715 Processing sheet with id=AD4, first strand: chain 'B' and resid 718 through 722 Processing sheet with id=AD5, first strand: chain 'B' and resid 718 through 722 removed outlier: 5.724A pdb=" N TYR B1067 " --> pdb=" O HIS B1048 " (cutoff:3.500A) removed outlier: 5.182A pdb=" N HIS B1048 " --> pdb=" O TYR B1067 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'B' and resid 734 through 736 Processing sheet with id=AD7, first strand: chain 'B' and resid 1120 through 1123 Processing sheet with id=AD8, first strand: chain 'C' and resid 28 through 30 removed outlier: 8.427A pdb=" N ASN C 61 " --> pdb=" O TYR C 269 " (cutoff:3.500A) removed outlier: 6.132A pdb=" N TYR C 269 " --> pdb=" O ASN C 61 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ALA C 264 " --> pdb=" O THR C 95 " (cutoff:3.500A) removed outlier: 5.759A pdb=" N SER C 205 " --> pdb=" O PRO C 225 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'C' and resid 47 through 55 removed outlier: 3.541A pdb=" N ARG C 273 " --> pdb=" O ASP C 53 " (cutoff:3.500A) removed outlier: 7.476A pdb=" N THR C 274 " --> pdb=" O ASP C 290 " (cutoff:3.500A) removed outlier: 5.203A pdb=" N ASP C 290 " --> pdb=" O THR C 274 " (cutoff:3.500A) removed outlier: 6.431A pdb=" N LEU C 276 " --> pdb=" O ALA C 288 " (cutoff:3.500A) removed outlier: 4.454A pdb=" N ALA C 288 " --> pdb=" O LEU C 276 " (cutoff:3.500A) removed outlier: 6.942A pdb=" N LYS C 278 " --> pdb=" O THR C 286 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'C' and resid 84 through 85 removed outlier: 5.453A pdb=" N LEU C 141 " --> pdb=" O LEU C 244 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'C' and resid 84 through 85 removed outlier: 6.265A pdb=" N ALA C 243 " --> pdb=" O ILE C 101 " (cutoff:3.500A) removed outlier: 6.444A pdb=" N ILE C 101 " --> pdb=" O ALA C 243 " (cutoff:3.500A) removed outlier: 6.286A pdb=" N ARG C 102 " --> pdb=" O ASN C 121 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'C' and resid 311 through 319 removed outlier: 5.339A pdb=" N ILE C 312 " --> pdb=" O THR C 599 " (cutoff:3.500A) removed outlier: 7.196A pdb=" N THR C 599 " --> pdb=" O ILE C 312 " (cutoff:3.500A) removed outlier: 5.816A pdb=" N GLN C 314 " --> pdb=" O VAL C 597 " (cutoff:3.500A) removed outlier: 6.908A pdb=" N VAL C 597 " --> pdb=" O GLN C 314 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N SER C 316 " --> pdb=" O VAL C 595 " (cutoff:3.500A) removed outlier: 4.643A pdb=" N GLY C 594 " --> pdb=" O GLN C 613 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'C' and resid 354 through 356 Processing sheet with id=AE5, first strand: chain 'C' and resid 361 through 362 removed outlier: 6.470A pdb=" N CYS C 361 " --> pdb=" O CYS C 525 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'C' and resid 452 through 453 Processing sheet with id=AE7, first strand: chain 'C' and resid 654 through 655 removed outlier: 5.802A pdb=" N GLU C 654 " --> pdb=" O ALA C 694 " (cutoff:3.500A) removed outlier: 8.487A pdb=" N THR C 696 " --> pdb=" O GLU C 654 " (cutoff:3.500A) removed outlier: 6.620A pdb=" N ILE C 670 " --> pdb=" O ILE C 666 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'C' and resid 711 through 722 removed outlier: 6.590A pdb=" N GLN C1071 " --> pdb=" O THR C 716 " (cutoff:3.500A) removed outlier: 6.246A pdb=" N PHE C 718 " --> pdb=" O PRO C1069 " (cutoff:3.500A) removed outlier: 6.855A pdb=" N ILE C 720 " --> pdb=" O TYR C1067 " (cutoff:3.500A) removed outlier: 6.749A pdb=" N TYR C1067 " --> pdb=" O ILE C 720 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N VAL C 722 " --> pdb=" O VAL C1065 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N VAL C1065 " --> pdb=" O VAL C 722 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'C' and resid 711 through 722 removed outlier: 6.590A pdb=" N GLN C1071 " --> pdb=" O THR C 716 " (cutoff:3.500A) removed outlier: 6.246A pdb=" N PHE C 718 " --> pdb=" O PRO C1069 " (cutoff:3.500A) removed outlier: 6.855A pdb=" N ILE C 720 " --> pdb=" O TYR C1067 " (cutoff:3.500A) removed outlier: 6.749A pdb=" N TYR C1067 " --> pdb=" O ILE C 720 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N VAL C 722 " --> pdb=" O VAL C1065 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N VAL C1065 " --> pdb=" O VAL C 722 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N MET C1050 " --> pdb=" O VAL C1065 " (cutoff:3.500A) removed outlier: 6.006A pdb=" N TYR C1067 " --> pdb=" O HIS C1048 " (cutoff:3.500A) removed outlier: 5.439A pdb=" N HIS C1048 " --> pdb=" O TYR C1067 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'C' and resid 734 through 736 Processing sheet with id=AF2, first strand: chain 'C' and resid 1120 through 1123 Processing sheet with id=AF3, first strand: chain 'C' and resid 1094 through 1097 999 hydrogen bonds defined for protein. 2676 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: 10.61 Time building geometry restraints manager: 8.68 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.32: 4479 1.32 - 1.45: 5721 1.45 - 1.57: 13008 1.57 - 1.70: 0 1.70 - 1.82: 123 Bond restraints: 23331 Sorted by residual: bond pdb=" CA ALA B 520 " pdb=" C ALA B 520 " ideal model delta sigma weight residual 1.524 1.565 -0.041 1.26e-02 6.30e+03 1.08e+01 bond pdb=" CZ ARG C1000 " pdb=" NH2 ARG C1000 " ideal model delta sigma weight residual 1.330 1.287 0.043 1.30e-02 5.92e+03 1.07e+01 bond pdb=" CA PRO B 986 " pdb=" C PRO B 986 " ideal model delta sigma weight residual 1.517 1.547 -0.030 9.30e-03 1.16e+04 1.03e+01 bond pdb=" CA LEU C 229 " pdb=" C LEU C 229 " ideal model delta sigma weight residual 1.522 1.549 -0.027 8.40e-03 1.42e+04 1.02e+01 bond pdb=" CZ ARG A1039 " pdb=" NH2 ARG A1039 " ideal model delta sigma weight residual 1.330 1.288 0.042 1.30e-02 5.92e+03 1.02e+01 ... (remaining 23326 not shown) Histogram of bond angle deviations from ideal: 95.87 - 103.83: 223 103.83 - 111.79: 8781 111.79 - 119.75: 11017 119.75 - 127.71: 11595 127.71 - 135.67: 121 Bond angle restraints: 31737 Sorted by residual: angle pdb=" CA ASP A 427 " pdb=" CB ASP A 427 " pdb=" CG ASP A 427 " ideal model delta sigma weight residual 112.60 120.04 -7.44 1.00e+00 1.00e+00 5.53e+01 angle pdb=" CA ASP B 427 " pdb=" CB ASP B 427 " pdb=" CG ASP B 427 " ideal model delta sigma weight residual 112.60 119.73 -7.13 1.00e+00 1.00e+00 5.08e+01 angle pdb=" CA PHE A 643 " pdb=" CB PHE A 643 " pdb=" CG PHE A 643 " ideal model delta sigma weight residual 113.80 120.20 -6.40 1.00e+00 1.00e+00 4.10e+01 angle pdb=" CA ASP A1084 " pdb=" CB ASP A1084 " pdb=" CG ASP A1084 " ideal model delta sigma weight residual 112.60 118.92 -6.32 1.00e+00 1.00e+00 4.00e+01 angle pdb=" N PRO B 986 " pdb=" CA PRO B 986 " pdb=" C PRO B 986 " ideal model delta sigma weight residual 110.70 118.17 -7.47 1.22e+00 6.72e-01 3.75e+01 ... (remaining 31732 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.94: 12801 17.94 - 35.89: 858 35.89 - 53.83: 180 53.83 - 71.78: 51 71.78 - 89.72: 27 Dihedral angle restraints: 13917 sinusoidal: 5424 harmonic: 8493 Sorted by residual: dihedral pdb=" CB CYS A1032 " pdb=" SG CYS A1032 " pdb=" SG CYS A1043 " pdb=" CB CYS A1043 " ideal model delta sinusoidal sigma weight residual -86.00 -175.72 89.72 1 1.00e+01 1.00e-02 9.55e+01 dihedral pdb=" CB CYS B1032 " pdb=" SG CYS B1032 " pdb=" SG CYS B1043 " pdb=" CB CYS B1043 " ideal model delta sinusoidal sigma weight residual 93.00 171.05 -78.05 1 1.00e+01 1.00e-02 7.61e+01 dihedral pdb=" CB CYS B 738 " pdb=" SG CYS B 738 " pdb=" SG CYS B 760 " pdb=" CB CYS B 760 " ideal model delta sinusoidal sigma weight residual 93.00 151.17 -58.17 1 1.00e+01 1.00e-02 4.54e+01 ... (remaining 13914 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.084: 2184 0.084 - 0.167: 1197 0.167 - 0.251: 223 0.251 - 0.335: 28 0.335 - 0.418: 7 Chirality restraints: 3639 Sorted by residual: chirality pdb=" CA GLU A 773 " pdb=" N GLU A 773 " pdb=" C GLU A 773 " pdb=" CB GLU A 773 " both_signs ideal model delta sigma weight residual False 2.51 2.09 0.42 2.00e-01 2.50e+01 4.37e+00 chirality pdb=" CA PRO A 986 " pdb=" N PRO A 986 " pdb=" C PRO A 986 " pdb=" CB PRO A 986 " both_signs ideal model delta sigma weight residual False 2.72 2.33 0.39 2.00e-01 2.50e+01 3.81e+00 chirality pdb=" CA ASP C 745 " pdb=" N ASP C 745 " pdb=" C ASP C 745 " pdb=" CB ASP C 745 " both_signs ideal model delta sigma weight residual False 2.51 2.15 0.36 2.00e-01 2.50e+01 3.21e+00 ... (remaining 3636 not shown) Planarity restraints: 4098 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TRP C 886 " -0.142 2.00e-02 2.50e+03 8.15e-02 1.66e+02 pdb=" CG TRP C 886 " 0.028 2.00e-02 2.50e+03 pdb=" CD1 TRP C 886 " -0.015 2.00e-02 2.50e+03 pdb=" CD2 TRP C 886 " 0.111 2.00e-02 2.50e+03 pdb=" NE1 TRP C 886 " 0.036 2.00e-02 2.50e+03 pdb=" CE2 TRP C 886 " 0.049 2.00e-02 2.50e+03 pdb=" CE3 TRP C 886 " 0.112 2.00e-02 2.50e+03 pdb=" CZ2 TRP C 886 " -0.062 2.00e-02 2.50e+03 pdb=" CZ3 TRP C 886 " -0.004 2.00e-02 2.50e+03 pdb=" CH2 TRP C 886 " -0.113 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP B 886 " 0.119 2.00e-02 2.50e+03 7.25e-02 1.31e+02 pdb=" CG TRP B 886 " -0.010 2.00e-02 2.50e+03 pdb=" CD1 TRP B 886 " 0.018 2.00e-02 2.50e+03 pdb=" CD2 TRP B 886 " -0.100 2.00e-02 2.50e+03 pdb=" NE1 TRP B 886 " -0.040 2.00e-02 2.50e+03 pdb=" CE2 TRP B 886 " -0.047 2.00e-02 2.50e+03 pdb=" CE3 TRP B 886 " -0.101 2.00e-02 2.50e+03 pdb=" CZ2 TRP B 886 " 0.057 2.00e-02 2.50e+03 pdb=" CZ3 TRP B 886 " 0.000 2.00e-02 2.50e+03 pdb=" CH2 TRP B 886 " 0.104 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR B 200 " -0.154 2.00e-02 2.50e+03 7.89e-02 1.24e+02 pdb=" CG TYR B 200 " 0.063 2.00e-02 2.50e+03 pdb=" CD1 TYR B 200 " 0.079 2.00e-02 2.50e+03 pdb=" CD2 TYR B 200 " 0.079 2.00e-02 2.50e+03 pdb=" CE1 TYR B 200 " 0.022 2.00e-02 2.50e+03 pdb=" CE2 TYR B 200 " 0.023 2.00e-02 2.50e+03 pdb=" CZ TYR B 200 " -0.021 2.00e-02 2.50e+03 pdb=" OH TYR B 200 " -0.091 2.00e-02 2.50e+03 ... (remaining 4095 not shown) Histogram of nonbonded interaction distances: 2.53 - 3.00: 11340 3.00 - 3.48: 22163 3.48 - 3.95: 37449 3.95 - 4.43: 41630 4.43 - 4.90: 70630 Nonbonded interactions: 183212 Sorted by model distance: nonbonded pdb=" OG SER B1123 " pdb=" OE2 GLU C 918 " model vdw 2.528 2.440 nonbonded pdb=" OD1 ASP C 364 " pdb=" OG SER C 366 " model vdw 2.534 2.440 nonbonded pdb=" OD1 ASP A 364 " pdb=" OG SER A 366 " model vdw 2.549 2.440 nonbonded pdb=" OD1 ASP A 294 " pdb=" OG SER A 297 " model vdw 2.570 2.440 nonbonded pdb=" OG1 THR C 109 " pdb=" OD1 ASP C 111 " model vdw 2.572 2.440 ... (remaining 183207 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue 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: 1.720 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.020 Extract box with map and model: 6.910 Check model and map are aligned: 0.260 Set scattering table: 0.230 Process input model: 59.270 Find NCS groups from input model: 1.320 Set up NCS constraints: 0.140 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:3.030 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 72.900 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7679 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 : 0.013 0.046 23331 Z= 0.818 Angle : 1.870 8.691 31737 Z= 1.263 Chirality : 0.096 0.418 3639 Planarity : 0.014 0.199 4098 Dihedral : 13.971 88.979 8325 Min Nonbonded Distance : 2.528 Molprobity Statistics. All-atom Clashscore : 0.15 Ramachandran Plot: Outliers : 0.46 % Allowed : 7.38 % Favored : 92.16 % Rotamer: Outliers : 1.68 % Allowed : 4.42 % Favored : 93.90 % Cbeta Deviations : 0.04 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.03 (0.14), residues: 2844 helix: -1.92 (0.16), residues: 651 sheet: -0.15 (0.22), residues: 540 loop : -1.54 (0.14), residues: 1653 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.142 0.029 TRP C 886 HIS 0.018 0.004 HIS A1048 PHE 0.105 0.013 PHE B 927 TYR 0.154 0.022 TYR B 200 ARG 0.014 0.002 ARG C 765 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5688 Ramachandran restraints generated. 2844 Oldfield, 0 Emsley, 2844 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5688 Ramachandran restraints generated. 2844 Oldfield, 0 Emsley, 2844 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 389 residues out of total 2559 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 43 poor density : 346 time to evaluate : 2.354 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 92 PHE cc_start: 0.7548 (t80) cc_final: 0.7275 (t80) REVERT: A 353 TRP cc_start: 0.8252 (p-90) cc_final: 0.7523 (p-90) REVERT: A 563 GLN cc_start: 0.4068 (tt0) cc_final: 0.3117 (mm-40) REVERT: A 725 GLU cc_start: 0.8034 (tt0) cc_final: 0.7788 (tt0) REVERT: B 396 TYR cc_start: 0.6943 (m-80) cc_final: 0.6350 (m-80) REVERT: B 737 ASP cc_start: 0.6350 (t0) cc_final: 0.6043 (t0) REVERT: B 976 VAL cc_start: 0.9297 (t) cc_final: 0.8999 (m) REVERT: C 220 PHE cc_start: 0.7989 (t80) cc_final: 0.7735 (t80) REVERT: C 275 PHE cc_start: 0.8418 (OUTLIER) cc_final: 0.7744 (t80) REVERT: C 318 PHE cc_start: 0.8695 (OUTLIER) cc_final: 0.8385 (p90) REVERT: C 582 LEU cc_start: 0.8670 (mt) cc_final: 0.8091 (pp) REVERT: C 948 LEU cc_start: 0.9213 (OUTLIER) cc_final: 0.8970 (mt) outliers start: 43 outliers final: 10 residues processed: 380 average time/residue: 0.3792 time to fit residues: 216.9097 Evaluate side-chains 168 residues out of total 2559 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 155 time to evaluate : 2.471 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 346 ARG Chi-restraints excluded: chain A residue 427 ASP Chi-restraints excluded: chain A residue 1032 CYS Chi-restraints excluded: chain A residue 1043 CYS Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain B residue 392 PHE Chi-restraints excluded: chain B residue 399 SER Chi-restraints excluded: chain B residue 538 CYS Chi-restraints excluded: chain B residue 760 CYS Chi-restraints excluded: chain C residue 275 PHE Chi-restraints excluded: chain C residue 318 PHE Chi-restraints excluded: chain C residue 523 THR Chi-restraints excluded: chain C residue 948 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 291 random chunks: chunk 245 optimal weight: 2.9990 chunk 220 optimal weight: 6.9990 chunk 122 optimal weight: 0.9980 chunk 75 optimal weight: 0.9980 chunk 148 optimal weight: 3.9990 chunk 117 optimal weight: 0.9990 chunk 228 optimal weight: 5.9990 chunk 88 optimal weight: 0.8980 chunk 138 optimal weight: 3.9990 chunk 169 optimal weight: 0.9980 chunk 264 optimal weight: 0.8980 overall best weight: 0.9580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 207 HIS A 314 GLN A 603 ASN A 607 GLN A 913 GLN B 115 GLN ** C 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 935 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7705 moved from start: 0.2495 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.074 23331 Z= 0.213 Angle : 0.647 10.004 31737 Z= 0.352 Chirality : 0.046 0.185 3639 Planarity : 0.004 0.043 4098 Dihedral : 6.696 59.782 3123 Min Nonbonded Distance : 2.168 Molprobity Statistics. All-atom Clashscore : 5.71 Ramachandran Plot: Outliers : 0.04 % Allowed : 3.69 % Favored : 96.27 % Rotamer: Outliers : 1.56 % Allowed : 8.64 % Favored : 89.80 % 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: -0.85 (0.15), residues: 2844 helix: 0.20 (0.19), residues: 651 sheet: -0.04 (0.19), residues: 708 loop : -1.16 (0.15), residues: 1485 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.003 TRP A 104 HIS 0.005 0.001 HIS B1048 PHE 0.030 0.002 PHE A 201 TYR 0.023 0.002 TYR A 396 ARG 0.007 0.001 ARG B 403 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5688 Ramachandran restraints generated. 2844 Oldfield, 0 Emsley, 2844 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5688 Ramachandran restraints generated. 2844 Oldfield, 0 Emsley, 2844 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 222 residues out of total 2559 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 40 poor density : 182 time to evaluate : 2.481 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 92 PHE cc_start: 0.7380 (t80) cc_final: 0.7136 (t80) REVERT: A 104 TRP cc_start: 0.6563 (m-90) cc_final: 0.6320 (m-90) REVERT: A 133 PHE cc_start: 0.6295 (m-80) cc_final: 0.6036 (m-10) REVERT: A 353 TRP cc_start: 0.8216 (p-90) cc_final: 0.7645 (p-90) REVERT: A 563 GLN cc_start: 0.3603 (tt0) cc_final: 0.3233 (mm-40) REVERT: B 306 PHE cc_start: 0.8410 (m-80) cc_final: 0.8166 (m-80) REVERT: B 351 TYR cc_start: 0.8186 (p90) cc_final: 0.7934 (p90) REVERT: B 912 THR cc_start: 0.7609 (t) cc_final: 0.7379 (p) REVERT: B 976 VAL cc_start: 0.9110 (t) cc_final: 0.8800 (m) REVERT: B 1029 MET cc_start: 0.7976 (tpp) cc_final: 0.7688 (tpp) REVERT: C 275 PHE cc_start: 0.8387 (OUTLIER) cc_final: 0.7694 (t80) REVERT: C 318 PHE cc_start: 0.8949 (OUTLIER) cc_final: 0.8593 (p90) REVERT: C 619 GLU cc_start: 0.8022 (OUTLIER) cc_final: 0.7743 (tp30) REVERT: C 697 MET cc_start: 0.8782 (OUTLIER) cc_final: 0.8550 (ptm) REVERT: C 948 LEU cc_start: 0.9304 (OUTLIER) cc_final: 0.9101 (mt) outliers start: 40 outliers final: 16 residues processed: 215 average time/residue: 0.3663 time to fit residues: 121.8409 Evaluate side-chains 150 residues out of total 2559 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 129 time to evaluate : 2.553 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 140 PHE Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 570 LEU Chi-restraints excluded: chain A residue 936 ASP Chi-restraints excluded: chain A residue 1119 ASN Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 233 ILE Chi-restraints excluded: chain B residue 366 SER Chi-restraints excluded: chain B residue 385 THR Chi-restraints excluded: chain B residue 392 PHE Chi-restraints excluded: chain B residue 538 CYS Chi-restraints excluded: chain B residue 760 CYS Chi-restraints excluded: chain C residue 223 LEU Chi-restraints excluded: chain C residue 274 THR Chi-restraints excluded: chain C residue 275 PHE Chi-restraints excluded: chain C residue 318 PHE Chi-restraints excluded: chain C residue 538 CYS Chi-restraints excluded: chain C residue 619 GLU Chi-restraints excluded: chain C residue 697 MET Chi-restraints excluded: chain C residue 883 THR Chi-restraints excluded: chain C residue 948 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 291 random chunks: chunk 146 optimal weight: 3.9990 chunk 82 optimal weight: 4.9990 chunk 219 optimal weight: 10.0000 chunk 179 optimal weight: 4.9990 chunk 72 optimal weight: 0.5980 chunk 264 optimal weight: 0.1980 chunk 285 optimal weight: 9.9990 chunk 235 optimal weight: 5.9990 chunk 262 optimal weight: 1.9990 chunk 90 optimal weight: 3.9990 chunk 212 optimal weight: 6.9990 overall best weight: 2.1586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 317 ASN A 613 GLN A1106 GLN ** B 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 239 GLN B 901 GLN B1002 GLN ** C 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 207 HIS ** C 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7786 moved from start: 0.3093 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.058 23331 Z= 0.293 Angle : 0.611 12.928 31737 Z= 0.325 Chirality : 0.045 0.173 3639 Planarity : 0.004 0.037 4098 Dihedral : 5.905 57.333 3112 Min Nonbonded Distance : 2.100 Molprobity Statistics. All-atom Clashscore : 6.55 Ramachandran Plot: Outliers : 0.04 % Allowed : 4.18 % Favored : 95.78 % Rotamer: Outliers : 2.07 % Allowed : 10.08 % Favored : 87.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.61 (0.15), residues: 2844 helix: 0.65 (0.20), residues: 669 sheet: -0.17 (0.18), residues: 729 loop : -1.00 (0.15), residues: 1446 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP C 436 HIS 0.007 0.001 HIS C1064 PHE 0.025 0.002 PHE A 201 TYR 0.032 0.002 TYR A 505 ARG 0.015 0.001 ARG C 237 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5688 Ramachandran restraints generated. 2844 Oldfield, 0 Emsley, 2844 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5688 Ramachandran restraints generated. 2844 Oldfield, 0 Emsley, 2844 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 206 residues out of total 2559 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 53 poor density : 153 time to evaluate : 2.729 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 64 TRP cc_start: 0.7182 (t60) cc_final: 0.6971 (t60) REVERT: A 104 TRP cc_start: 0.6765 (m-90) cc_final: 0.6493 (m-90) REVERT: A 129 LYS cc_start: 0.8075 (mtmm) cc_final: 0.7169 (mppt) REVERT: A 133 PHE cc_start: 0.6521 (m-80) cc_final: 0.6165 (m-10) REVERT: A 353 TRP cc_start: 0.8229 (p-90) cc_final: 0.7691 (p-90) REVERT: A 389 ASP cc_start: 0.7156 (t0) cc_final: 0.6611 (t0) REVERT: A 559 PHE cc_start: 0.5421 (t80) cc_final: 0.5052 (t80) REVERT: A 563 GLN cc_start: 0.4077 (tt0) cc_final: 0.3681 (mm-40) REVERT: B 90 VAL cc_start: 0.8779 (t) cc_final: 0.8531 (p) REVERT: B 306 PHE cc_start: 0.8543 (m-80) cc_final: 0.8292 (m-80) REVERT: B 351 TYR cc_start: 0.8183 (p90) cc_final: 0.7878 (p90) REVERT: B 912 THR cc_start: 0.7905 (t) cc_final: 0.7660 (p) REVERT: C 275 PHE cc_start: 0.8457 (OUTLIER) cc_final: 0.7682 (t80) REVERT: C 318 PHE cc_start: 0.8915 (OUTLIER) cc_final: 0.8647 (p90) REVERT: C 396 TYR cc_start: 0.6958 (m-10) cc_final: 0.5110 (m-10) REVERT: C 619 GLU cc_start: 0.7952 (OUTLIER) cc_final: 0.7715 (tp30) REVERT: C 948 LEU cc_start: 0.9303 (OUTLIER) cc_final: 0.9092 (mt) REVERT: C 1029 MET cc_start: 0.8421 (tpp) cc_final: 0.8120 (ttm) outliers start: 53 outliers final: 25 residues processed: 196 average time/residue: 0.3342 time to fit residues: 105.4559 Evaluate side-chains 156 residues out of total 2559 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 29 poor density : 127 time to evaluate : 2.436 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 140 PHE Chi-restraints excluded: chain A residue 194 PHE Chi-restraints excluded: chain A residue 216 LEU Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 422 ASN Chi-restraints excluded: chain A residue 538 CYS Chi-restraints excluded: chain A residue 761 THR Chi-restraints excluded: chain A residue 936 ASP Chi-restraints excluded: chain A residue 1106 GLN Chi-restraints excluded: chain A residue 1119 ASN Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 392 PHE Chi-restraints excluded: chain B residue 538 CYS Chi-restraints excluded: chain B residue 576 VAL Chi-restraints excluded: chain B residue 659 SER Chi-restraints excluded: chain B residue 873 TYR Chi-restraints excluded: chain B residue 931 ILE Chi-restraints excluded: chain C residue 223 LEU Chi-restraints excluded: chain C residue 274 THR Chi-restraints excluded: chain C residue 275 PHE Chi-restraints excluded: chain C residue 318 PHE Chi-restraints excluded: chain C residue 392 PHE Chi-restraints excluded: chain C residue 513 LEU Chi-restraints excluded: chain C residue 538 CYS Chi-restraints excluded: chain C residue 619 GLU Chi-restraints excluded: chain C residue 873 TYR Chi-restraints excluded: chain C residue 883 THR Chi-restraints excluded: chain C residue 948 LEU Chi-restraints excluded: chain C residue 976 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 291 random chunks: chunk 261 optimal weight: 5.9990 chunk 199 optimal weight: 0.9990 chunk 137 optimal weight: 0.9990 chunk 29 optimal weight: 5.9990 chunk 126 optimal weight: 8.9990 chunk 177 optimal weight: 0.0060 chunk 265 optimal weight: 5.9990 chunk 281 optimal weight: 1.9990 chunk 138 optimal weight: 1.9990 chunk 251 optimal weight: 0.8980 chunk 75 optimal weight: 0.6980 overall best weight: 0.7200 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 317 ASN A 613 GLN A 755 GLN A 762 GLN A 764 ASN A1106 GLN B 115 GLN B 493 GLN B 901 GLN C 115 GLN ** C 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 913 GLN C1106 GLN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7728 moved from start: 0.3447 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.058 23331 Z= 0.163 Angle : 0.538 10.663 31737 Z= 0.284 Chirality : 0.043 0.176 3639 Planarity : 0.004 0.036 4098 Dihedral : 5.368 52.090 3111 Min Nonbonded Distance : 2.152 Molprobity Statistics. All-atom Clashscore : 6.60 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.31 % Favored : 96.69 % Rotamer: Outliers : 1.88 % Allowed : 10.90 % Favored : 87.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.32 (0.15), residues: 2844 helix: 1.07 (0.21), residues: 675 sheet: 0.04 (0.19), residues: 681 loop : -0.92 (0.15), residues: 1488 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP C 436 HIS 0.003 0.001 HIS B1048 PHE 0.022 0.001 PHE A 201 TYR 0.025 0.001 TYR B 495 ARG 0.007 0.000 ARG C 237 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5688 Ramachandran restraints generated. 2844 Oldfield, 0 Emsley, 2844 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5688 Ramachandran restraints generated. 2844 Oldfield, 0 Emsley, 2844 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 196 residues out of total 2559 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 48 poor density : 148 time to evaluate : 2.539 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 92 PHE cc_start: 0.6858 (t80) cc_final: 0.6582 (t80) REVERT: A 389 ASP cc_start: 0.7028 (t0) cc_final: 0.6485 (t0) REVERT: B 90 VAL cc_start: 0.8660 (t) cc_final: 0.8393 (p) REVERT: B 306 PHE cc_start: 0.8577 (m-80) cc_final: 0.8347 (m-80) REVERT: B 351 TYR cc_start: 0.8268 (p90) cc_final: 0.7939 (p90) REVERT: B 377 PHE cc_start: 0.7412 (t80) cc_final: 0.7196 (t80) REVERT: B 582 LEU cc_start: 0.8404 (mt) cc_final: 0.7695 (tt) REVERT: B 912 THR cc_start: 0.7889 (t) cc_final: 0.7687 (p) REVERT: C 275 PHE cc_start: 0.8374 (OUTLIER) cc_final: 0.7592 (t80) REVERT: C 318 PHE cc_start: 0.8918 (OUTLIER) cc_final: 0.8609 (p90) REVERT: C 577 ARG cc_start: 0.7687 (mmm-85) cc_final: 0.7345 (mmm160) REVERT: C 948 LEU cc_start: 0.9265 (OUTLIER) cc_final: 0.9049 (mt) REVERT: C 1029 MET cc_start: 0.8259 (tpp) cc_final: 0.7745 (ttm) outliers start: 48 outliers final: 25 residues processed: 189 average time/residue: 0.3190 time to fit residues: 98.4584 Evaluate side-chains 148 residues out of total 2559 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 120 time to evaluate : 2.571 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 140 PHE Chi-restraints excluded: chain A residue 194 PHE Chi-restraints excluded: chain A residue 200 TYR Chi-restraints excluded: chain A residue 317 ASN Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 422 ASN Chi-restraints excluded: chain A residue 538 CYS Chi-restraints excluded: chain A residue 645 THR Chi-restraints excluded: chain A residue 936 ASP Chi-restraints excluded: chain A residue 1104 VAL Chi-restraints excluded: chain A residue 1108 ASN Chi-restraints excluded: chain A residue 1119 ASN Chi-restraints excluded: chain B residue 198 ASP Chi-restraints excluded: chain B residue 392 PHE Chi-restraints excluded: chain B residue 538 CYS Chi-restraints excluded: chain B residue 659 SER Chi-restraints excluded: chain B residue 873 TYR Chi-restraints excluded: chain B residue 1032 CYS Chi-restraints excluded: chain C residue 200 TYR Chi-restraints excluded: chain C residue 223 LEU Chi-restraints excluded: chain C residue 274 THR Chi-restraints excluded: chain C residue 275 PHE Chi-restraints excluded: chain C residue 318 PHE Chi-restraints excluded: chain C residue 538 CYS Chi-restraints excluded: chain C residue 883 THR Chi-restraints excluded: chain C residue 948 LEU Chi-restraints excluded: chain C residue 976 VAL Chi-restraints excluded: chain C residue 1106 GLN Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 291 random chunks: chunk 234 optimal weight: 40.0000 chunk 159 optimal weight: 1.9990 chunk 4 optimal weight: 4.9990 chunk 209 optimal weight: 0.1980 chunk 116 optimal weight: 6.9990 chunk 240 optimal weight: 2.9990 chunk 194 optimal weight: 10.0000 chunk 0 optimal weight: 10.0000 chunk 143 optimal weight: 9.9990 chunk 252 optimal weight: 3.9990 chunk 70 optimal weight: 4.9990 overall best weight: 2.8388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 394 ASN B 115 GLN B 804 GLN B 901 GLN B 935 GLN ** C 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7833 moved from start: 0.3708 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.067 23331 Z= 0.358 Angle : 0.617 12.876 31737 Z= 0.321 Chirality : 0.045 0.196 3639 Planarity : 0.004 0.038 4098 Dihedral : 5.457 51.854 3111 Min Nonbonded Distance : 2.074 Molprobity Statistics. All-atom Clashscore : 8.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.57 % Favored : 95.43 % Rotamer: Outliers : 2.15 % Allowed : 11.80 % Favored : 86.05 % 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: -0.48 (0.15), residues: 2844 helix: 0.99 (0.21), residues: 675 sheet: -0.17 (0.19), residues: 678 loop : -0.99 (0.15), residues: 1491 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.038 0.003 TRP A 353 HIS 0.008 0.001 HIS C1064 PHE 0.025 0.002 PHE B1089 TYR 0.020 0.002 TYR B1067 ARG 0.007 0.001 ARG A 319 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5688 Ramachandran restraints generated. 2844 Oldfield, 0 Emsley, 2844 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5688 Ramachandran restraints generated. 2844 Oldfield, 0 Emsley, 2844 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 182 residues out of total 2559 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 55 poor density : 127 time to evaluate : 2.671 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 104 TRP cc_start: 0.6714 (m-90) cc_final: 0.6355 (m-90) REVERT: A 389 ASP cc_start: 0.7242 (t0) cc_final: 0.6718 (t0) REVERT: B 90 VAL cc_start: 0.8784 (t) cc_final: 0.8580 (p) REVERT: B 351 TYR cc_start: 0.8194 (p90) cc_final: 0.7793 (p90) REVERT: B 377 PHE cc_start: 0.7528 (t80) cc_final: 0.7226 (t80) REVERT: B 582 LEU cc_start: 0.8372 (mt) cc_final: 0.7780 (tt) REVERT: B 912 THR cc_start: 0.8020 (t) cc_final: 0.7720 (p) REVERT: B 994 ASP cc_start: 0.8039 (t0) cc_final: 0.7690 (t70) REVERT: C 577 ARG cc_start: 0.7869 (mmm-85) cc_final: 0.7548 (mmm160) REVERT: C 948 LEU cc_start: 0.9352 (OUTLIER) cc_final: 0.9091 (mt) REVERT: C 1029 MET cc_start: 0.8513 (tpp) cc_final: 0.8226 (ttm) outliers start: 55 outliers final: 33 residues processed: 173 average time/residue: 0.3125 time to fit residues: 89.1421 Evaluate side-chains 150 residues out of total 2559 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 34 poor density : 116 time to evaluate : 2.392 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 140 PHE Chi-restraints excluded: chain A residue 194 PHE Chi-restraints excluded: chain A residue 200 TYR Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 422 ASN Chi-restraints excluded: chain A residue 538 CYS Chi-restraints excluded: chain A residue 569 ILE Chi-restraints excluded: chain A residue 645 THR Chi-restraints excluded: chain A residue 936 ASP Chi-restraints excluded: chain A residue 1043 CYS Chi-restraints excluded: chain A residue 1104 VAL Chi-restraints excluded: chain A residue 1119 ASN Chi-restraints excluded: chain B residue 198 ASP Chi-restraints excluded: chain B residue 392 PHE Chi-restraints excluded: chain B residue 538 CYS Chi-restraints excluded: chain B residue 576 VAL Chi-restraints excluded: chain B residue 599 THR Chi-restraints excluded: chain B residue 659 SER Chi-restraints excluded: chain B residue 705 VAL Chi-restraints excluded: chain B residue 873 TYR Chi-restraints excluded: chain B residue 931 ILE Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain B residue 1116 THR Chi-restraints excluded: chain C residue 54 LEU Chi-restraints excluded: chain C residue 200 TYR Chi-restraints excluded: chain C residue 223 LEU Chi-restraints excluded: chain C residue 274 THR Chi-restraints excluded: chain C residue 275 PHE Chi-restraints excluded: chain C residue 538 CYS Chi-restraints excluded: chain C residue 721 SER Chi-restraints excluded: chain C residue 773 GLU Chi-restraints excluded: chain C residue 873 TYR Chi-restraints excluded: chain C residue 883 THR Chi-restraints excluded: chain C residue 948 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 291 random chunks: chunk 94 optimal weight: 8.9990 chunk 253 optimal weight: 0.9980 chunk 55 optimal weight: 4.9990 chunk 165 optimal weight: 3.9990 chunk 69 optimal weight: 0.5980 chunk 281 optimal weight: 0.7980 chunk 233 optimal weight: 5.9990 chunk 130 optimal weight: 0.6980 chunk 23 optimal weight: 1.9990 chunk 93 optimal weight: 0.7980 chunk 147 optimal weight: 1.9990 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 125 ASN ** C 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C1119 ASN C1135 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7752 moved from start: 0.3920 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.056 23331 Z= 0.162 Angle : 0.525 10.508 31737 Z= 0.276 Chirality : 0.043 0.190 3639 Planarity : 0.004 0.037 4098 Dihedral : 4.996 50.815 3109 Min Nonbonded Distance : 2.132 Molprobity Statistics. All-atom Clashscore : 7.35 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.41 % Favored : 96.59 % Rotamer: Outliers : 2.11 % Allowed : 12.11 % Favored : 85.78 % 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 (0.15), residues: 2844 helix: 1.32 (0.21), residues: 675 sheet: -0.11 (0.19), residues: 687 loop : -0.86 (0.15), residues: 1482 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.038 0.002 TRP A 353 HIS 0.003 0.001 HIS B1048 PHE 0.021 0.001 PHE A 201 TYR 0.016 0.001 TYR B1067 ARG 0.004 0.000 ARG C 237 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5688 Ramachandran restraints generated. 2844 Oldfield, 0 Emsley, 2844 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5688 Ramachandran restraints generated. 2844 Oldfield, 0 Emsley, 2844 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 187 residues out of total 2559 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 54 poor density : 133 time to evaluate : 2.835 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 389 ASP cc_start: 0.7075 (t0) cc_final: 0.6576 (t0) REVERT: A 740 MET cc_start: 0.8150 (mmm) cc_final: 0.7947 (mmm) REVERT: B 90 VAL cc_start: 0.8652 (t) cc_final: 0.8431 (p) REVERT: B 398 ASP cc_start: 0.8477 (OUTLIER) cc_final: 0.8270 (m-30) REVERT: B 582 LEU cc_start: 0.8244 (mt) cc_final: 0.7768 (tt) REVERT: B 912 THR cc_start: 0.7849 (t) cc_final: 0.7623 (p) REVERT: B 994 ASP cc_start: 0.7905 (t0) cc_final: 0.7535 (t70) REVERT: C 275 PHE cc_start: 0.8437 (OUTLIER) cc_final: 0.7570 (t80) REVERT: C 1029 MET cc_start: 0.8343 (tpp) cc_final: 0.7834 (ttm) outliers start: 54 outliers final: 35 residues processed: 178 average time/residue: 0.3081 time to fit residues: 91.2881 Evaluate side-chains 152 residues out of total 2559 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 37 poor density : 115 time to evaluate : 2.391 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 140 PHE Chi-restraints excluded: chain A residue 194 PHE Chi-restraints excluded: chain A residue 200 TYR Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 422 ASN Chi-restraints excluded: chain A residue 538 CYS Chi-restraints excluded: chain A residue 569 ILE Chi-restraints excluded: chain A residue 645 THR Chi-restraints excluded: chain A residue 658 ASN Chi-restraints excluded: chain A residue 697 MET Chi-restraints excluded: chain A residue 711 SER Chi-restraints excluded: chain A residue 738 CYS Chi-restraints excluded: chain A residue 936 ASP Chi-restraints excluded: chain A residue 1104 VAL Chi-restraints excluded: chain A residue 1119 ASN Chi-restraints excluded: chain B residue 136 CYS Chi-restraints excluded: chain B residue 197 ILE Chi-restraints excluded: chain B residue 198 ASP Chi-restraints excluded: chain B residue 233 ILE Chi-restraints excluded: chain B residue 277 LEU Chi-restraints excluded: chain B residue 392 PHE Chi-restraints excluded: chain B residue 398 ASP Chi-restraints excluded: chain B residue 538 CYS Chi-restraints excluded: chain B residue 576 VAL Chi-restraints excluded: chain B residue 659 SER Chi-restraints excluded: chain B residue 760 CYS Chi-restraints excluded: chain B residue 873 TYR Chi-restraints excluded: chain B residue 902 MET Chi-restraints excluded: chain B residue 1032 CYS Chi-restraints excluded: chain C residue 200 TYR Chi-restraints excluded: chain C residue 223 LEU Chi-restraints excluded: chain C residue 274 THR Chi-restraints excluded: chain C residue 275 PHE Chi-restraints excluded: chain C residue 392 PHE Chi-restraints excluded: chain C residue 538 CYS Chi-restraints excluded: chain C residue 873 TYR Chi-restraints excluded: chain C residue 976 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 291 random chunks: chunk 271 optimal weight: 1.9990 chunk 31 optimal weight: 6.9990 chunk 160 optimal weight: 1.9990 chunk 205 optimal weight: 20.0000 chunk 159 optimal weight: 1.9990 chunk 237 optimal weight: 9.9990 chunk 157 optimal weight: 5.9990 chunk 280 optimal weight: 5.9990 chunk 175 optimal weight: 4.9990 chunk 170 optimal weight: 2.9990 chunk 129 optimal weight: 0.0670 overall best weight: 1.8126 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 955 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7799 moved from start: 0.4059 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.064 23331 Z= 0.254 Angle : 0.548 10.197 31737 Z= 0.289 Chirality : 0.044 0.230 3639 Planarity : 0.004 0.037 4098 Dihedral : 4.913 49.911 3107 Min Nonbonded Distance : 2.104 Molprobity Statistics. All-atom Clashscore : 8.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.76 % Favored : 96.24 % Rotamer: Outliers : 2.23 % Allowed : 12.19 % Favored : 85.58 % 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: -0.28 (0.15), residues: 2844 helix: 1.31 (0.21), residues: 672 sheet: -0.26 (0.19), residues: 717 loop : -0.82 (0.15), residues: 1455 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.002 TRP A 353 HIS 0.006 0.001 HIS C1064 PHE 0.020 0.002 PHE A 201 TYR 0.024 0.001 TYR A 396 ARG 0.011 0.000 ARG C 577 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5688 Ramachandran restraints generated. 2844 Oldfield, 0 Emsley, 2844 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5688 Ramachandran restraints generated. 2844 Oldfield, 0 Emsley, 2844 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 180 residues out of total 2559 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 57 poor density : 123 time to evaluate : 2.608 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 389 ASP cc_start: 0.7124 (t0) cc_final: 0.6611 (t0) REVERT: B 90 VAL cc_start: 0.8720 (t) cc_final: 0.8507 (p) REVERT: B 351 TYR cc_start: 0.8187 (p90) cc_final: 0.7860 (p90) REVERT: B 398 ASP cc_start: 0.8428 (OUTLIER) cc_final: 0.8194 (m-30) REVERT: B 582 LEU cc_start: 0.8189 (mt) cc_final: 0.7828 (tt) REVERT: B 912 THR cc_start: 0.7942 (t) cc_final: 0.7698 (p) REVERT: B 973 ILE cc_start: 0.8889 (OUTLIER) cc_final: 0.8670 (pt) REVERT: B 994 ASP cc_start: 0.7989 (t0) cc_final: 0.7648 (t70) REVERT: C 1029 MET cc_start: 0.8426 (tpp) cc_final: 0.7907 (ttm) outliers start: 57 outliers final: 46 residues processed: 167 average time/residue: 0.2979 time to fit residues: 83.0818 Evaluate side-chains 159 residues out of total 2559 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 48 poor density : 111 time to evaluate : 2.452 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 140 PHE Chi-restraints excluded: chain A residue 194 PHE Chi-restraints excluded: chain A residue 200 TYR Chi-restraints excluded: chain A residue 223 LEU Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 422 ASN Chi-restraints excluded: chain A residue 538 CYS Chi-restraints excluded: chain A residue 569 ILE Chi-restraints excluded: chain A residue 645 THR Chi-restraints excluded: chain A residue 658 ASN Chi-restraints excluded: chain A residue 697 MET Chi-restraints excluded: chain A residue 711 SER Chi-restraints excluded: chain A residue 738 CYS Chi-restraints excluded: chain A residue 762 GLN Chi-restraints excluded: chain A residue 869 MET Chi-restraints excluded: chain A residue 936 ASP Chi-restraints excluded: chain A residue 1104 VAL Chi-restraints excluded: chain A residue 1119 ASN Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 136 CYS Chi-restraints excluded: chain B residue 197 ILE Chi-restraints excluded: chain B residue 198 ASP Chi-restraints excluded: chain B residue 233 ILE Chi-restraints excluded: chain B residue 277 LEU Chi-restraints excluded: chain B residue 285 ILE Chi-restraints excluded: chain B residue 392 PHE Chi-restraints excluded: chain B residue 398 ASP Chi-restraints excluded: chain B residue 422 ASN Chi-restraints excluded: chain B residue 538 CYS Chi-restraints excluded: chain B residue 576 VAL Chi-restraints excluded: chain B residue 599 THR Chi-restraints excluded: chain B residue 659 SER Chi-restraints excluded: chain B residue 760 CYS Chi-restraints excluded: chain B residue 873 TYR Chi-restraints excluded: chain B residue 902 MET Chi-restraints excluded: chain B residue 973 ILE Chi-restraints excluded: chain B residue 1082 CYS Chi-restraints excluded: chain C residue 54 LEU Chi-restraints excluded: chain C residue 200 TYR Chi-restraints excluded: chain C residue 223 LEU Chi-restraints excluded: chain C residue 274 THR Chi-restraints excluded: chain C residue 392 PHE Chi-restraints excluded: chain C residue 513 LEU Chi-restraints excluded: chain C residue 538 CYS Chi-restraints excluded: chain C residue 773 GLU Chi-restraints excluded: chain C residue 873 TYR Chi-restraints excluded: chain C residue 959 LEU Chi-restraints excluded: chain C residue 976 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 291 random chunks: chunk 173 optimal weight: 6.9990 chunk 112 optimal weight: 20.0000 chunk 167 optimal weight: 0.5980 chunk 84 optimal weight: 0.9980 chunk 55 optimal weight: 0.9990 chunk 54 optimal weight: 6.9990 chunk 178 optimal weight: 0.9980 chunk 191 optimal weight: 0.7980 chunk 138 optimal weight: 8.9990 chunk 26 optimal weight: 20.0000 chunk 220 optimal weight: 0.8980 overall best weight: 0.8580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 580 GLN ** B 493 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 955 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7752 moved from start: 0.4227 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.063 23331 Z= 0.167 Angle : 0.513 11.098 31737 Z= 0.269 Chirality : 0.043 0.214 3639 Planarity : 0.004 0.037 4098 Dihedral : 4.618 44.627 3105 Min Nonbonded Distance : 2.146 Molprobity Statistics. All-atom Clashscore : 7.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.38 % Favored : 96.62 % Rotamer: Outliers : 1.88 % Allowed : 12.62 % Favored : 85.50 % 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: -0.16 (0.15), residues: 2844 helix: 1.48 (0.21), residues: 672 sheet: -0.20 (0.18), residues: 711 loop : -0.78 (0.15), residues: 1461 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP A 353 HIS 0.003 0.001 HIS B1048 PHE 0.019 0.001 PHE A 201 TYR 0.025 0.001 TYR B 453 ARG 0.007 0.000 ARG C 577 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5688 Ramachandran restraints generated. 2844 Oldfield, 0 Emsley, 2844 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5688 Ramachandran restraints generated. 2844 Oldfield, 0 Emsley, 2844 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 173 residues out of total 2559 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 48 poor density : 125 time to evaluate : 2.281 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 389 ASP cc_start: 0.6993 (t0) cc_final: 0.6493 (t0) REVERT: B 90 VAL cc_start: 0.8670 (t) cc_final: 0.8439 (p) REVERT: B 351 TYR cc_start: 0.8213 (p90) cc_final: 0.7892 (p90) REVERT: B 582 LEU cc_start: 0.8036 (mt) cc_final: 0.7734 (tt) REVERT: B 912 THR cc_start: 0.7855 (t) cc_final: 0.7651 (p) REVERT: B 973 ILE cc_start: 0.8875 (OUTLIER) cc_final: 0.8633 (pt) REVERT: B 994 ASP cc_start: 0.7901 (t0) cc_final: 0.7592 (t70) REVERT: C 117 LEU cc_start: 0.8346 (tp) cc_final: 0.8063 (mt) REVERT: C 1029 MET cc_start: 0.8341 (tpp) cc_final: 0.7909 (ttm) outliers start: 48 outliers final: 43 residues processed: 162 average time/residue: 0.3093 time to fit residues: 82.8472 Evaluate side-chains 162 residues out of total 2559 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 44 poor density : 118 time to evaluate : 2.442 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 140 PHE Chi-restraints excluded: chain A residue 194 PHE Chi-restraints excluded: chain A residue 200 TYR Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 422 ASN Chi-restraints excluded: chain A residue 538 CYS Chi-restraints excluded: chain A residue 569 ILE Chi-restraints excluded: chain A residue 658 ASN Chi-restraints excluded: chain A residue 697 MET Chi-restraints excluded: chain A residue 738 CYS Chi-restraints excluded: chain A residue 762 GLN Chi-restraints excluded: chain A residue 936 ASP Chi-restraints excluded: chain A residue 1104 VAL Chi-restraints excluded: chain A residue 1119 ASN Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 136 CYS Chi-restraints excluded: chain B residue 197 ILE Chi-restraints excluded: chain B residue 198 ASP Chi-restraints excluded: chain B residue 233 ILE Chi-restraints excluded: chain B residue 277 LEU Chi-restraints excluded: chain B residue 285 ILE Chi-restraints excluded: chain B residue 392 PHE Chi-restraints excluded: chain B residue 398 ASP Chi-restraints excluded: chain B residue 422 ASN Chi-restraints excluded: chain B residue 538 CYS Chi-restraints excluded: chain B residue 576 VAL Chi-restraints excluded: chain B residue 599 THR Chi-restraints excluded: chain B residue 659 SER Chi-restraints excluded: chain B residue 760 CYS Chi-restraints excluded: chain B residue 902 MET Chi-restraints excluded: chain B residue 973 ILE Chi-restraints excluded: chain B residue 1032 CYS Chi-restraints excluded: chain B residue 1082 CYS Chi-restraints excluded: chain C residue 54 LEU Chi-restraints excluded: chain C residue 200 TYR Chi-restraints excluded: chain C residue 223 LEU Chi-restraints excluded: chain C residue 226 LEU Chi-restraints excluded: chain C residue 274 THR Chi-restraints excluded: chain C residue 392 PHE Chi-restraints excluded: chain C residue 538 CYS Chi-restraints excluded: chain C residue 773 GLU Chi-restraints excluded: chain C residue 873 TYR Chi-restraints excluded: chain C residue 959 LEU Chi-restraints excluded: chain C residue 976 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 291 random chunks: chunk 255 optimal weight: 0.6980 chunk 268 optimal weight: 4.9990 chunk 245 optimal weight: 3.9990 chunk 261 optimal weight: 5.9990 chunk 157 optimal weight: 5.9990 chunk 113 optimal weight: 0.0370 chunk 205 optimal weight: 20.0000 chunk 80 optimal weight: 4.9990 chunk 236 optimal weight: 5.9990 chunk 247 optimal weight: 9.9990 chunk 260 optimal weight: 0.4980 overall best weight: 2.0462 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 493 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1135 ASN ** C 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 764 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7800 moved from start: 0.4278 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.077 23331 Z= 0.273 Angle : 0.552 11.065 31737 Z= 0.290 Chirality : 0.044 0.257 3639 Planarity : 0.004 0.037 4098 Dihedral : 4.763 44.859 3105 Min Nonbonded Distance : 2.113 Molprobity Statistics. All-atom Clashscore : 8.92 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.08 % Favored : 95.92 % Rotamer: Outliers : 1.99 % Allowed : 12.54 % Favored : 85.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % 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 (0.15), residues: 2844 helix: 1.41 (0.21), residues: 669 sheet: -0.23 (0.18), residues: 711 loop : -0.83 (0.15), residues: 1464 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP C 436 HIS 0.006 0.001 HIS C1064 PHE 0.024 0.002 PHE C 347 TYR 0.020 0.001 TYR B 453 ARG 0.006 0.000 ARG C 577 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5688 Ramachandran restraints generated. 2844 Oldfield, 0 Emsley, 2844 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5688 Ramachandran restraints generated. 2844 Oldfield, 0 Emsley, 2844 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 168 residues out of total 2559 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 51 poor density : 117 time to evaluate : 2.566 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 389 ASP cc_start: 0.7096 (t0) cc_final: 0.6591 (t0) REVERT: B 90 VAL cc_start: 0.8716 (t) cc_final: 0.8499 (p) REVERT: B 351 TYR cc_start: 0.8224 (p90) cc_final: 0.7943 (p90) REVERT: B 582 LEU cc_start: 0.8018 (mt) cc_final: 0.7721 (tt) REVERT: B 900 MET cc_start: 0.7628 (mmm) cc_final: 0.7401 (mtt) REVERT: B 912 THR cc_start: 0.7919 (t) cc_final: 0.7670 (p) REVERT: B 973 ILE cc_start: 0.8913 (OUTLIER) cc_final: 0.8677 (pt) REVERT: B 994 ASP cc_start: 0.7992 (t0) cc_final: 0.7669 (t70) REVERT: C 117 LEU cc_start: 0.8349 (tp) cc_final: 0.8094 (mt) REVERT: C 1029 MET cc_start: 0.8396 (tpp) cc_final: 0.7891 (ttm) outliers start: 51 outliers final: 47 residues processed: 155 average time/residue: 0.2989 time to fit residues: 77.9711 Evaluate side-chains 163 residues out of total 2559 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 48 poor density : 115 time to evaluate : 2.633 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 129 LYS Chi-restraints excluded: chain A residue 135 PHE Chi-restraints excluded: chain A residue 140 PHE Chi-restraints excluded: chain A residue 194 PHE Chi-restraints excluded: chain A residue 200 TYR Chi-restraints excluded: chain A residue 223 LEU Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 422 ASN Chi-restraints excluded: chain A residue 538 CYS Chi-restraints excluded: chain A residue 569 ILE Chi-restraints excluded: chain A residue 645 THR Chi-restraints excluded: chain A residue 658 ASN Chi-restraints excluded: chain A residue 697 MET Chi-restraints excluded: chain A residue 738 CYS Chi-restraints excluded: chain A residue 900 MET Chi-restraints excluded: chain A residue 936 ASP Chi-restraints excluded: chain A residue 1104 VAL Chi-restraints excluded: chain A residue 1119 ASN Chi-restraints excluded: chain B residue 47 VAL Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 136 CYS Chi-restraints excluded: chain B residue 197 ILE Chi-restraints excluded: chain B residue 198 ASP Chi-restraints excluded: chain B residue 233 ILE Chi-restraints excluded: chain B residue 277 LEU Chi-restraints excluded: chain B residue 285 ILE Chi-restraints excluded: chain B residue 392 PHE Chi-restraints excluded: chain B residue 398 ASP Chi-restraints excluded: chain B residue 422 ASN Chi-restraints excluded: chain B residue 538 CYS Chi-restraints excluded: chain B residue 576 VAL Chi-restraints excluded: chain B residue 599 THR Chi-restraints excluded: chain B residue 659 SER Chi-restraints excluded: chain B residue 760 CYS Chi-restraints excluded: chain B residue 902 MET Chi-restraints excluded: chain B residue 973 ILE Chi-restraints excluded: chain B residue 1032 CYS Chi-restraints excluded: chain B residue 1082 CYS Chi-restraints excluded: chain C residue 54 LEU Chi-restraints excluded: chain C residue 200 TYR Chi-restraints excluded: chain C residue 223 LEU Chi-restraints excluded: chain C residue 226 LEU Chi-restraints excluded: chain C residue 274 THR Chi-restraints excluded: chain C residue 392 PHE Chi-restraints excluded: chain C residue 773 GLU Chi-restraints excluded: chain C residue 873 TYR Chi-restraints excluded: chain C residue 959 LEU Chi-restraints excluded: chain C residue 976 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 291 random chunks: chunk 171 optimal weight: 3.9990 chunk 276 optimal weight: 4.9990 chunk 168 optimal weight: 2.9990 chunk 131 optimal weight: 9.9990 chunk 192 optimal weight: 6.9990 chunk 289 optimal weight: 0.7980 chunk 266 optimal weight: 0.5980 chunk 230 optimal weight: 0.9990 chunk 23 optimal weight: 0.6980 chunk 178 optimal weight: 0.9990 chunk 141 optimal weight: 1.9990 overall best weight: 0.8184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 580 GLN ** B 493 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 784 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7745 moved from start: 0.4431 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.068 23331 Z= 0.162 Angle : 0.512 7.862 31737 Z= 0.270 Chirality : 0.043 0.247 3639 Planarity : 0.004 0.037 4098 Dihedral : 4.567 44.714 3105 Min Nonbonded Distance : 2.159 Molprobity Statistics. All-atom Clashscore : 8.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.45 % Favored : 96.55 % Rotamer: Outliers : 1.95 % Allowed : 12.66 % Favored : 85.38 % 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: -0.10 (0.15), residues: 2844 helix: 1.57 (0.21), residues: 672 sheet: -0.21 (0.18), residues: 699 loop : -0.74 (0.16), residues: 1473 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP C 436 HIS 0.003 0.001 HIS B1048 PHE 0.024 0.001 PHE A 347 TYR 0.018 0.001 TYR B 453 ARG 0.006 0.000 ARG C 577 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5688 Ramachandran restraints generated. 2844 Oldfield, 0 Emsley, 2844 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5688 Ramachandran restraints generated. 2844 Oldfield, 0 Emsley, 2844 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 170 residues out of total 2559 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 50 poor density : 120 time to evaluate : 2.062 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 389 ASP cc_start: 0.7011 (t0) cc_final: 0.6520 (t0) REVERT: A 873 TYR cc_start: 0.9029 (OUTLIER) cc_final: 0.8686 (m-80) REVERT: B 90 VAL cc_start: 0.8631 (t) cc_final: 0.8384 (p) REVERT: B 351 TYR cc_start: 0.8256 (p90) cc_final: 0.7979 (p90) REVERT: B 912 THR cc_start: 0.8029 (t) cc_final: 0.7807 (p) REVERT: B 973 ILE cc_start: 0.8886 (OUTLIER) cc_final: 0.8650 (pt) REVERT: B 994 ASP cc_start: 0.7907 (t0) cc_final: 0.7594 (t70) REVERT: C 1029 MET cc_start: 0.8309 (tpp) cc_final: 0.7907 (ttm) outliers start: 50 outliers final: 44 residues processed: 160 average time/residue: 0.3041 time to fit residues: 80.8633 Evaluate side-chains 155 residues out of total 2559 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 46 poor density : 109 time to evaluate : 2.546 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 135 PHE Chi-restraints excluded: chain A residue 140 PHE Chi-restraints excluded: chain A residue 194 PHE Chi-restraints excluded: chain A residue 200 TYR Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 422 ASN Chi-restraints excluded: chain A residue 538 CYS Chi-restraints excluded: chain A residue 569 ILE Chi-restraints excluded: chain A residue 645 THR Chi-restraints excluded: chain A residue 658 ASN Chi-restraints excluded: chain A residue 697 MET Chi-restraints excluded: chain A residue 738 CYS Chi-restraints excluded: chain A residue 873 TYR Chi-restraints excluded: chain A residue 900 MET Chi-restraints excluded: chain A residue 936 ASP Chi-restraints excluded: chain A residue 1104 VAL Chi-restraints excluded: chain A residue 1119 ASN Chi-restraints excluded: chain B residue 47 VAL Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 136 CYS Chi-restraints excluded: chain B residue 197 ILE Chi-restraints excluded: chain B residue 198 ASP Chi-restraints excluded: chain B residue 233 ILE Chi-restraints excluded: chain B residue 277 LEU Chi-restraints excluded: chain B residue 285 ILE Chi-restraints excluded: chain B residue 392 PHE Chi-restraints excluded: chain B residue 538 CYS Chi-restraints excluded: chain B residue 576 VAL Chi-restraints excluded: chain B residue 599 THR Chi-restraints excluded: chain B residue 760 CYS Chi-restraints excluded: chain B residue 902 MET Chi-restraints excluded: chain B residue 973 ILE Chi-restraints excluded: chain B residue 1032 CYS Chi-restraints excluded: chain B residue 1082 CYS Chi-restraints excluded: chain C residue 54 LEU Chi-restraints excluded: chain C residue 200 TYR Chi-restraints excluded: chain C residue 223 LEU Chi-restraints excluded: chain C residue 226 LEU Chi-restraints excluded: chain C residue 274 THR Chi-restraints excluded: chain C residue 285 ILE Chi-restraints excluded: chain C residue 392 PHE Chi-restraints excluded: chain C residue 512 VAL Chi-restraints excluded: chain C residue 773 GLU Chi-restraints excluded: chain C residue 784 GLN Chi-restraints excluded: chain C residue 873 TYR Chi-restraints excluded: chain C residue 976 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 291 random chunks: chunk 183 optimal weight: 3.9990 chunk 245 optimal weight: 6.9990 chunk 70 optimal weight: 0.9980 chunk 212 optimal weight: 1.9990 chunk 34 optimal weight: 0.6980 chunk 64 optimal weight: 1.9990 chunk 231 optimal weight: 20.0000 chunk 96 optimal weight: 10.0000 chunk 237 optimal weight: 6.9990 chunk 29 optimal weight: 2.9990 chunk 42 optimal weight: 1.9990 overall best weight: 1.5386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 493 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3797 r_free = 0.3797 target = 0.113613 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3403 r_free = 0.3403 target = 0.088884 restraints weight = 54808.717| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3398 r_free = 0.3398 target = 0.089479 restraints weight = 33612.432| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3405 r_free = 0.3405 target = 0.089963 restraints weight = 25555.137| |-----------------------------------------------------------------------------| r_work (final): 0.3399 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7856 moved from start: 0.4471 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.073 23331 Z= 0.226 Angle : 0.534 8.637 31737 Z= 0.279 Chirality : 0.043 0.267 3639 Planarity : 0.004 0.039 4098 Dihedral : 4.607 45.060 3105 Min Nonbonded Distance : 2.133 Molprobity Statistics. All-atom Clashscore : 8.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.04 % Favored : 95.96 % Rotamer: Outliers : 2.11 % Allowed : 12.62 % Favored : 85.27 % 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: -0.01 (0.16), residues: 2844 helix: 1.78 (0.21), residues: 645 sheet: -0.18 (0.19), residues: 690 loop : -0.70 (0.16), residues: 1509 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP C 436 HIS 0.005 0.001 HIS C1064 PHE 0.022 0.001 PHE A 347 TYR 0.017 0.001 TYR B1067 ARG 0.008 0.000 ARG C 577 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3567.21 seconds wall clock time: 66 minutes 27.23 seconds (3987.23 seconds total)