Starting phenix.real_space_refine on Sat Mar 7 13:10:14 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7r2k_14245/03_2026/7r2k_14245.cif Found real_map, /net/cci-nas-00/data/ceres_data/7r2k_14245/03_2026/7r2k_14245.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/7r2k_14245/03_2026/7r2k_14245.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7r2k_14245/03_2026/7r2k_14245.map" model { file = "/net/cci-nas-00/data/ceres_data/7r2k_14245/03_2026/7r2k_14245.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7r2k_14245/03_2026/7r2k_14245.cif" } resolution = 3.3 write_initial_geo_file = False refinement { macro_cycles = 10 } 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= -0.002 sd= 0.072 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: 6 Type Number sf(0) Gaussians Ni 2 6.56 5 P 69 5.49 5 S 99 5.16 5 C 27843 2.51 5 N 7529 2.21 5 O 8389 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 76 residue(s): 0.05s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-5986/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 43931 Number of models: 1 Model: "" Number of chains: 25 Chain: "A" Number of atoms: 4304 Number of conformers: 1 Conformer: "" Number of residues, atoms: 572, 4304 Classifications: {'peptide': 572} Incomplete info: {'truncation_to_alanine': 82} Link IDs: {'PTRANS': 26, 'TRANS': 545} Chain breaks: 1 Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 306 Unresolved non-hydrogen angles: 393 Unresolved non-hydrogen dihedrals: 261 Unresolved non-hydrogen chiralities: 26 Planarities with less than four sites: {'GLU:plan': 10, 'TYR:plan': 5, 'ASN:plan1': 4, 'HIS:plan': 2, 'ARG:plan': 4, 'ASP:plan': 5, 'PHE:plan': 3, 'TRP:plan': 2} Unresolved non-hydrogen planarities: 168 Chain: "C" Number of atoms: 856 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 856 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 8, 'TRANS': 98} Chain: "D" Number of atoms: 189 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 189 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "E" Number of atoms: 856 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 856 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 8, 'TRANS': 98} Chain: "F" Number of atoms: 856 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 856 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 8, 'TRANS': 98} Chain: "G" Number of atoms: 860 Number of conformers: 1 Conformer: "" Number of residues, atoms: 108, 860 Classifications: {'peptide': 108} Link IDs: {'PTRANS': 8, 'TRANS': 99} Chain: "H" Number of atoms: 856 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 856 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 8, 'TRANS': 98} Chain: "I" Number of atoms: 856 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 856 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 8, 'TRANS': 98} Chain: "J" Number of atoms: 856 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 856 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 8, 'TRANS': 98} Chain: "K" Number of atoms: 2597 Number of conformers: 1 Conformer: "" Number of residues, atoms: 335, 2597 Classifications: {'peptide': 335} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 13, 'TRANS': 321} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "L" Number of atoms: 2603 Number of conformers: 1 Conformer: "" Number of residues, atoms: 336, 2603 Classifications: {'peptide': 336} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 13, 'TRANS': 322} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "M" Number of atoms: 2596 Number of conformers: 1 Conformer: "" Number of residues, atoms: 336, 2596 Classifications: {'peptide': 336} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 13, 'TRANS': 322} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'ARG:plan': 1, 'GLU:plan': 1} Unresolved non-hydrogen planarities: 9 Chain: "N" Number of atoms: 2597 Number of conformers: 1 Conformer: "" Number of residues, atoms: 336, 2597 Classifications: {'peptide': 336} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 13, 'TRANS': 322} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'ARG:plan': 1, 'GLU:plan': 1} Unresolved non-hydrogen planarities: 9 Chain: "O" Number of atoms: 2597 Number of conformers: 1 Conformer: "" Number of residues, atoms: 336, 2597 Classifications: {'peptide': 336} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 13, 'TRANS': 322} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'ARG:plan': 1, 'GLU:plan': 1} Unresolved non-hydrogen planarities: 9 Chain: "P" Number of atoms: 2597 Number of conformers: 1 Conformer: "" Number of residues, atoms: 336, 2597 Classifications: {'peptide': 336} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 13, 'TRANS': 322} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'ARG:plan': 1, 'GLU:plan': 1} Unresolved non-hydrogen planarities: 9 Chain: "Q" Number of atoms: 1822 Number of conformers: 1 Conformer: "" Number of residues, atoms: 237, 1822 Classifications: {'peptide': 237} Incomplete info: {'truncation_to_alanine': 18} Link IDs: {'PTRANS': 10, 'TRANS': 226} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 68 Unresolved non-hydrogen angles: 81 Unresolved non-hydrogen dihedrals: 58 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLU:plan': 5, 'ARG:plan': 2, 'PHE:plan': 1} Unresolved non-hydrogen planarities: 36 Chain: "R" Number of atoms: 2597 Number of conformers: 1 Conformer: "" Number of residues, atoms: 336, 2597 Classifications: {'peptide': 336} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 13, 'TRANS': 322} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'ARG:plan': 1, 'GLU:plan': 1} Unresolved non-hydrogen planarities: 9 Chain: "S" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 240, 1936 Classifications: {'peptide': 240} Link IDs: {'PTRANS': 16, 'TRANS': 223} Chain breaks: 2 Chain: "T" Number of atoms: 2597 Number of conformers: 1 Conformer: "" Number of residues, atoms: 336, 2597 Classifications: {'peptide': 336} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 13, 'TRANS': 322} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'ARG:plan': 1, 'GLU:plan': 1} Unresolved non-hydrogen planarities: 9 Chain: "U" Number of atoms: 1215 Number of conformers: 1 Conformer: "" Number of residues, atoms: 57, 1215 Classifications: {'RNA': 57} Modifications used: {'5*END': 1, 'rna2p_pur': 14, 'rna2p_pyr': 14, 'rna3p_pur': 15, 'rna3p_pyr': 13} Link IDs: {'rna2p': 27, 'rna3p': 29} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Unresolved non-hydrogen dihedrals: 1 Chain: "V" Number of atoms: 2597 Number of conformers: 1 Conformer: "" Number of residues, atoms: 336, 2597 Classifications: {'peptide': 336} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 13, 'TRANS': 322} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'ARG:plan': 1, 'GLU:plan': 1} Unresolved non-hydrogen planarities: 9 Chain: "W" Number of atoms: 2350 Number of conformers: 1 Conformer: "" Number of residues, atoms: 304, 2350 Classifications: {'peptide': 304} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 13, 'TRANS': 290} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'ARG:plan': 1, 'GLU:plan': 1} Unresolved non-hydrogen planarities: 9 Chain: "X" Number of atoms: 77 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 77 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "Y" Number of atoms: 2662 Number of conformers: 1 Conformer: "" Number of residues, atoms: 333, 2662 Classifications: {'peptide': 333} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 10, 'TRANS': 322} Chain breaks: 1 Unresolved non-hydrogen bonds: 13 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 10 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "Q" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' NI': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Time building chain proxies: 9.76, per 1000 atoms: 0.22 Number of scatterers: 43931 At special positions: 0 Unit cell: (143.91, 173.225, 265.167, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) Ni 2 28.00 S 99 16.00 P 69 15.00 O 8389 8.00 N 7529 7.00 C 27843 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=8, symmetry=0 Simple disulfide: pdb=" SG CYS C 63 " - pdb=" SG CYS C 108 " distance=2.03 Simple disulfide: pdb=" SG CYS E 63 " - pdb=" SG CYS E 108 " distance=2.03 Simple disulfide: pdb=" SG CYS F 63 " - pdb=" SG CYS F 108 " distance=2.03 Simple disulfide: pdb=" SG CYS G 63 " - pdb=" SG CYS G 108 " distance=2.03 Simple disulfide: pdb=" SG CYS H 63 " - pdb=" SG CYS H 108 " distance=2.03 Simple disulfide: pdb=" SG CYS I 63 " - pdb=" SG CYS I 108 " distance=2.03 Simple disulfide: pdb=" SG CYS J 63 " - pdb=" SG CYS J 108 " distance=2.03 Simple disulfide: pdb=" SG CYS Q 3 " - pdb=" SG CYS Q 65 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 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: 3.77 Conformation dependent library (CDL) restraints added in 1.6 seconds 10814 Ramachandran restraints generated. 5407 Oldfield, 0 Emsley, 5407 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 10114 Finding SS restraints... Secondary structure from input PDB file: 196 helices and 61 sheets defined 38.5% alpha, 10.4% beta 3 base pairs and 13 stacking pairs defined. Time for finding SS restraints: 4.80 Creating SS restraints... Processing helix chain 'A' and resid 26 through 30 Processing helix chain 'A' and resid 51 through 59 removed outlier: 3.980A pdb=" N PHE A 55 " --> pdb=" O ALA A 51 " (cutoff:3.500A) Processing helix chain 'A' and resid 78 through 94 Processing helix chain 'A' and resid 101 through 112 removed outlier: 4.395A pdb=" N GLU A 105 " --> pdb=" O LYS A 101 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N LYS A 106 " --> pdb=" O GLU A 102 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N VAL A 112 " --> pdb=" O ALA A 108 " (cutoff:3.500A) Processing helix chain 'A' and resid 133 through 140 removed outlier: 3.745A pdb=" N TYR A 138 " --> pdb=" O ASP A 134 " (cutoff:3.500A) Processing helix chain 'A' and resid 154 through 160 removed outlier: 4.190A pdb=" N GLN A 159 " --> pdb=" O GLY A 155 " (cutoff:3.500A) Processing helix chain 'A' and resid 177 through 190 removed outlier: 3.935A pdb=" N GLU A 190 " --> pdb=" O GLY A 186 " (cutoff:3.500A) Processing helix chain 'A' and resid 205 through 210 removed outlier: 3.860A pdb=" N MET A 209 " --> pdb=" O LYS A 205 " (cutoff:3.500A) Processing helix chain 'A' and resid 240 through 246 removed outlier: 3.653A pdb=" N VAL A 244 " --> pdb=" O ASP A 240 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N LEU A 245 " --> pdb=" O ILE A 241 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N ASN A 246 " --> pdb=" O THR A 242 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 240 through 246' Processing helix chain 'A' and resid 248 through 253 removed outlier: 3.930A pdb=" N LYS A 253 " --> pdb=" O LYS A 249 " (cutoff:3.500A) Processing helix chain 'A' and resid 264 through 277 removed outlier: 3.589A pdb=" N GLU A 270 " --> pdb=" O ARG A 266 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N TYR A 272 " --> pdb=" O ALA A 268 " (cutoff:3.500A) removed outlier: 5.064A pdb=" N GLN A 273 " --> pdb=" O VAL A 269 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N LYS A 277 " --> pdb=" O GLN A 273 " (cutoff:3.500A) Processing helix chain 'A' and resid 301 through 305 Processing helix chain 'A' and resid 339 through 347 Processing helix chain 'A' and resid 366 through 371 removed outlier: 3.842A pdb=" N HIS A 370 " --> pdb=" O CYS A 367 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N GLU A 371 " --> pdb=" O ILE A 368 " (cutoff:3.500A) Processing helix chain 'A' and resid 375 through 381 Processing helix chain 'A' and resid 393 through 397 Processing helix chain 'A' and resid 416 through 421 removed outlier: 3.547A pdb=" N ILE A 421 " --> pdb=" O VAL A 418 " (cutoff:3.500A) Processing helix chain 'A' and resid 477 through 482 removed outlier: 3.911A pdb=" N LEU A 480 " --> pdb=" O ARG A 477 " (cutoff:3.500A) Processing helix chain 'A' and resid 581 through 587 removed outlier: 3.564A pdb=" N TRP A 585 " --> pdb=" O GLU A 581 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N VAL A 587 " --> pdb=" O TRP A 583 " (cutoff:3.500A) Processing helix chain 'A' and resid 614 through 620 Processing helix chain 'A' and resid 625 through 629 Processing helix chain 'C' and resid 5 through 15 removed outlier: 3.908A pdb=" N LEU C 15 " --> pdb=" O TYR C 11 " (cutoff:3.500A) Processing helix chain 'C' and resid 25 through 33 Processing helix chain 'C' and resid 36 through 49 removed outlier: 4.176A pdb=" N LEU C 40 " --> pdb=" O THR C 36 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N LEU C 41 " --> pdb=" O GLN C 37 " (cutoff:3.500A) Processing helix chain 'C' and resid 50 through 59 removed outlier: 4.592A pdb=" N GLU C 59 " --> pdb=" O LYS C 55 " (cutoff:3.500A) Processing helix chain 'C' and resid 70 through 83 removed outlier: 3.700A pdb=" N ILE C 74 " --> pdb=" O SER C 70 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N GLU C 78 " --> pdb=" O ILE C 74 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N GLU C 79 " --> pdb=" O GLU C 75 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LYS C 80 " --> pdb=" O ALA C 76 " (cutoff:3.500A) Processing helix chain 'C' and resid 86 through 96 removed outlier: 4.185A pdb=" N LYS C 92 " --> pdb=" O LYS C 88 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N LEU C 93 " --> pdb=" O ASP C 89 " (cutoff:3.500A) Processing helix chain 'C' and resid 97 through 99 No H-bonds generated for 'chain 'C' and resid 97 through 99' Processing helix chain 'E' and resid 5 through 16 removed outlier: 3.576A pdb=" N VAL E 16 " --> pdb=" O LEU E 12 " (cutoff:3.500A) Processing helix chain 'E' and resid 24 through 33 removed outlier: 4.506A pdb=" N VAL E 28 " --> pdb=" O ALA E 24 " (cutoff:3.500A) Processing helix chain 'E' and resid 36 through 50 removed outlier: 3.924A pdb=" N LEU E 50 " --> pdb=" O LYS E 46 " (cutoff:3.500A) Processing helix chain 'E' and resid 50 through 59 removed outlier: 4.220A pdb=" N GLU E 59 " --> pdb=" O LYS E 55 " (cutoff:3.500A) Processing helix chain 'E' and resid 70 through 82 removed outlier: 3.866A pdb=" N ILE E 74 " --> pdb=" O SER E 70 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N GLU E 79 " --> pdb=" O GLU E 75 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N GLU E 82 " --> pdb=" O GLU E 78 " (cutoff:3.500A) Processing helix chain 'E' and resid 86 through 89 removed outlier: 3.548A pdb=" N ASP E 89 " --> pdb=" O ASN E 86 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 86 through 89' Processing helix chain 'E' and resid 90 through 98 Processing helix chain 'F' and resid 5 through 14 Processing helix chain 'F' and resid 24 through 33 removed outlier: 4.396A pdb=" N VAL F 28 " --> pdb=" O ALA F 24 " (cutoff:3.500A) Processing helix chain 'F' and resid 36 through 50 removed outlier: 3.629A pdb=" N LEU F 40 " --> pdb=" O THR F 36 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N LEU F 50 " --> pdb=" O LYS F 46 " (cutoff:3.500A) Processing helix chain 'F' and resid 50 through 62 Processing helix chain 'F' and resid 70 through 82 removed outlier: 3.750A pdb=" N GLU F 75 " --> pdb=" O PRO F 71 " (cutoff:3.500A) removed outlier: 4.415A pdb=" N ALA F 76 " --> pdb=" O GLU F 72 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N LEU F 77 " --> pdb=" O ASP F 73 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N GLU F 78 " --> pdb=" O ILE F 74 " (cutoff:3.500A) Processing helix chain 'F' and resid 86 through 101 removed outlier: 3.634A pdb=" N LEU F 90 " --> pdb=" O ASN F 86 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N LYS F 92 " --> pdb=" O LYS F 88 " (cutoff:3.500A) removed outlier: 4.115A pdb=" N LEU F 93 " --> pdb=" O ASP F 89 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ALA F 98 " --> pdb=" O ALA F 94 " (cutoff:3.500A) Processing helix chain 'G' and resid 3 through 14 removed outlier: 3.604A pdb=" N ASN G 7 " --> pdb=" O GLY G 3 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N TYR G 14 " --> pdb=" O ARG G 10 " (cutoff:3.500A) Processing helix chain 'G' and resid 24 through 33 removed outlier: 3.814A pdb=" N VAL G 28 " --> pdb=" O ALA G 24 " (cutoff:3.500A) Processing helix chain 'G' and resid 36 through 50 removed outlier: 3.795A pdb=" N LEU G 50 " --> pdb=" O LYS G 46 " (cutoff:3.500A) Processing helix chain 'G' and resid 50 through 61 removed outlier: 4.102A pdb=" N GLU G 59 " --> pdb=" O LYS G 55 " (cutoff:3.500A) Processing helix chain 'G' and resid 70 through 84 Processing helix chain 'G' and resid 86 through 100 removed outlier: 4.145A pdb=" N TRP G 100 " --> pdb=" O SER G 96 " (cutoff:3.500A) Processing helix chain 'H' and resid 5 through 16 removed outlier: 3.686A pdb=" N LEU H 15 " --> pdb=" O TYR H 11 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N VAL H 16 " --> pdb=" O LEU H 12 " (cutoff:3.500A) Processing helix chain 'H' and resid 24 through 34 removed outlier: 4.001A pdb=" N VAL H 28 " --> pdb=" O ALA H 24 " (cutoff:3.500A) Processing helix chain 'H' and resid 36 through 49 Processing helix chain 'H' and resid 50 through 62 removed outlier: 4.659A pdb=" N GLU H 59 " --> pdb=" O LYS H 55 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N SER H 60 " --> pdb=" O LYS H 56 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N LYS H 61 " --> pdb=" O LYS H 57 " (cutoff:3.500A) Processing helix chain 'H' and resid 70 through 82 removed outlier: 4.014A pdb=" N GLU H 82 " --> pdb=" O GLU H 78 " (cutoff:3.500A) Processing helix chain 'H' and resid 86 through 100 removed outlier: 3.660A pdb=" N LEU H 90 " --> pdb=" O ASN H 86 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N LYS H 92 " --> pdb=" O LYS H 88 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N TRP H 100 " --> pdb=" O SER H 96 " (cutoff:3.500A) Processing helix chain 'H' and resid 101 through 103 No H-bonds generated for 'chain 'H' and resid 101 through 103' Processing helix chain 'I' and resid 5 through 15 removed outlier: 3.549A pdb=" N LEU I 15 " --> pdb=" O TYR I 11 " (cutoff:3.500A) Processing helix chain 'I' and resid 24 through 33 removed outlier: 3.797A pdb=" N VAL I 28 " --> pdb=" O ALA I 24 " (cutoff:3.500A) Processing helix chain 'I' and resid 36 through 49 Processing helix chain 'I' and resid 50 through 61 removed outlier: 3.757A pdb=" N GLU I 59 " --> pdb=" O LYS I 55 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N LYS I 61 " --> pdb=" O LYS I 57 " (cutoff:3.500A) Processing helix chain 'I' and resid 70 through 84 Processing helix chain 'I' and resid 86 through 98 removed outlier: 3.565A pdb=" N LEU I 90 " --> pdb=" O ASN I 86 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N ALA I 98 " --> pdb=" O ALA I 94 " (cutoff:3.500A) Processing helix chain 'J' and resid 5 through 15 removed outlier: 3.675A pdb=" N LEU J 15 " --> pdb=" O TYR J 11 " (cutoff:3.500A) Processing helix chain 'J' and resid 24 through 33 removed outlier: 4.437A pdb=" N VAL J 28 " --> pdb=" O ALA J 24 " (cutoff:3.500A) Processing helix chain 'J' and resid 36 through 49 Processing helix chain 'J' and resid 50 through 59 removed outlier: 4.648A pdb=" N GLU J 59 " --> pdb=" O LYS J 55 " (cutoff:3.500A) Processing helix chain 'J' and resid 70 through 83 removed outlier: 3.828A pdb=" N LEU J 77 " --> pdb=" O ASP J 73 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N GLU J 78 " --> pdb=" O ILE J 74 " (cutoff:3.500A) removed outlier: 4.653A pdb=" N GLU J 79 " --> pdb=" O GLU J 75 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N GLN J 83 " --> pdb=" O GLU J 79 " (cutoff:3.500A) Processing helix chain 'J' and resid 86 through 100 removed outlier: 3.878A pdb=" N LEU J 90 " --> pdb=" O ASN J 86 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N LYS J 92 " --> pdb=" O LYS J 88 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N LEU J 93 " --> pdb=" O ASP J 89 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ALA J 94 " --> pdb=" O LEU J 90 " (cutoff:3.500A) Processing helix chain 'K' and resid 51 through 70 removed outlier: 3.746A pdb=" N LEU K 55 " --> pdb=" O THR K 51 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N THR K 69 " --> pdb=" O ASP K 65 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N THR K 70 " --> pdb=" O TYR K 66 " (cutoff:3.500A) Processing helix chain 'K' and resid 71 through 75 removed outlier: 4.278A pdb=" N VAL K 74 " --> pdb=" O PRO K 71 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N ASN K 75 " --> pdb=" O TYR K 72 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 71 through 75' Processing helix chain 'K' and resid 77 through 82 removed outlier: 3.690A pdb=" N LEU K 81 " --> pdb=" O THR K 77 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ARG K 82 " --> pdb=" O GLU K 78 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 77 through 82' Processing helix chain 'K' and resid 107 through 115 Processing helix chain 'K' and resid 116 through 122 Processing helix chain 'K' and resid 144 through 152 Processing helix chain 'K' and resid 203 through 205 No H-bonds generated for 'chain 'K' and resid 203 through 205' Processing helix chain 'K' and resid 227 through 242 removed outlier: 3.786A pdb=" N LEU K 242 " --> pdb=" O ALA K 238 " (cutoff:3.500A) Processing helix chain 'K' and resid 285 through 301 removed outlier: 3.510A pdb=" N ALA K 289 " --> pdb=" O ASP K 285 " (cutoff:3.500A) Processing helix chain 'K' and resid 324 through 333 Processing helix chain 'L' and resid 51 through 69 removed outlier: 3.723A pdb=" N LEU L 55 " --> pdb=" O THR L 51 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N THR L 69 " --> pdb=" O ASP L 65 " (cutoff:3.500A) Processing helix chain 'L' and resid 70 through 75 removed outlier: 4.422A pdb=" N VAL L 74 " --> pdb=" O PRO L 71 " (cutoff:3.500A) Processing helix chain 'L' and resid 77 through 82 removed outlier: 3.675A pdb=" N ARG L 82 " --> pdb=" O GLU L 78 " (cutoff:3.500A) Processing helix chain 'L' and resid 107 through 115 Processing helix chain 'L' and resid 116 through 121 Processing helix chain 'L' and resid 144 through 152 Processing helix chain 'L' and resid 203 through 205 No H-bonds generated for 'chain 'L' and resid 203 through 205' Processing helix chain 'L' and resid 227 through 241 Processing helix chain 'L' and resid 242 through 243 No H-bonds generated for 'chain 'L' and resid 242 through 243' Processing helix chain 'L' and resid 244 through 248 removed outlier: 3.600A pdb=" N SER L 247 " --> pdb=" O PRO L 244 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N GLY L 248 " --> pdb=" O MET L 245 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 244 through 248' Processing helix chain 'L' and resid 285 through 301 removed outlier: 3.592A pdb=" N ALA L 289 " --> pdb=" O ASP L 285 " (cutoff:3.500A) Processing helix chain 'L' and resid 324 through 334 Processing helix chain 'M' and resid 51 through 69 removed outlier: 3.564A pdb=" N LEU M 55 " --> pdb=" O THR M 51 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N THR M 69 " --> pdb=" O ASP M 65 " (cutoff:3.500A) Processing helix chain 'M' and resid 70 through 75 removed outlier: 4.488A pdb=" N VAL M 74 " --> pdb=" O PRO M 71 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ASN M 75 " --> pdb=" O TYR M 72 " (cutoff:3.500A) Processing helix chain 'M' and resid 77 through 82 removed outlier: 3.600A pdb=" N LEU M 81 " --> pdb=" O THR M 77 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ARG M 82 " --> pdb=" O GLU M 78 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 77 through 82' Processing helix chain 'M' and resid 107 through 115 Processing helix chain 'M' and resid 115 through 122 Processing helix chain 'M' and resid 144 through 152 Processing helix chain 'M' and resid 227 through 241 Processing helix chain 'M' and resid 242 through 247 Processing helix chain 'M' and resid 286 through 300 Processing helix chain 'M' and resid 324 through 335 removed outlier: 3.915A pdb=" N MET M 335 " --> pdb=" O ASN M 331 " (cutoff:3.500A) Processing helix chain 'N' and resid 51 through 68 removed outlier: 3.506A pdb=" N LYS N 68 " --> pdb=" O VAL N 64 " (cutoff:3.500A) Processing helix chain 'N' and resid 70 through 75 removed outlier: 4.431A pdb=" N VAL N 74 " --> pdb=" O PRO N 71 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ASN N 75 " --> pdb=" O TYR N 72 " (cutoff:3.500A) Processing helix chain 'N' and resid 77 through 82 removed outlier: 3.501A pdb=" N LEU N 81 " --> pdb=" O THR N 77 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ARG N 82 " --> pdb=" O GLU N 78 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 77 through 82' Processing helix chain 'N' and resid 107 through 115 Processing helix chain 'N' and resid 115 through 122 Processing helix chain 'N' and resid 144 through 151 Processing helix chain 'N' and resid 227 through 241 Processing helix chain 'N' and resid 283 through 285 No H-bonds generated for 'chain 'N' and resid 283 through 285' Processing helix chain 'N' and resid 286 through 301 Processing helix chain 'N' and resid 324 through 335 removed outlier: 3.900A pdb=" N MET N 335 " --> pdb=" O ASN N 331 " (cutoff:3.500A) Processing helix chain 'O' and resid 51 through 69 removed outlier: 3.752A pdb=" N LEU O 55 " --> pdb=" O THR O 51 " (cutoff:3.500A) removed outlier: 4.322A pdb=" N THR O 69 " --> pdb=" O ASP O 65 " (cutoff:3.500A) Processing helix chain 'O' and resid 70 through 75 removed outlier: 4.182A pdb=" N VAL O 74 " --> pdb=" O PRO O 71 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ASN O 75 " --> pdb=" O TYR O 72 " (cutoff:3.500A) Processing helix chain 'O' and resid 77 through 82 removed outlier: 3.689A pdb=" N LEU O 81 " --> pdb=" O THR O 77 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N ARG O 82 " --> pdb=" O GLU O 78 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 77 through 82' Processing helix chain 'O' and resid 107 through 115 removed outlier: 3.690A pdb=" N ILE O 111 " --> pdb=" O ASP O 107 " (cutoff:3.500A) Processing helix chain 'O' and resid 116 through 122 Processing helix chain 'O' and resid 144 through 149 Processing helix chain 'O' and resid 203 through 205 No H-bonds generated for 'chain 'O' and resid 203 through 205' Processing helix chain 'O' and resid 227 through 241 Processing helix chain 'O' and resid 242 through 247 removed outlier: 3.743A pdb=" N SER O 247 " --> pdb=" O ILE O 243 " (cutoff:3.500A) Processing helix chain 'O' and resid 285 through 301 removed outlier: 3.545A pdb=" N ALA O 289 " --> pdb=" O ASP O 285 " (cutoff:3.500A) Processing helix chain 'O' and resid 324 through 335 removed outlier: 3.951A pdb=" N MET O 335 " --> pdb=" O ASN O 331 " (cutoff:3.500A) Processing helix chain 'P' and resid 51 through 69 removed outlier: 3.745A pdb=" N LEU P 55 " --> pdb=" O THR P 51 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N THR P 69 " --> pdb=" O ASP P 65 " (cutoff:3.500A) Processing helix chain 'P' and resid 77 through 82 removed outlier: 3.674A pdb=" N LEU P 81 " --> pdb=" O THR P 77 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N ARG P 82 " --> pdb=" O GLU P 78 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 77 through 82' Processing helix chain 'P' and resid 107 through 115 removed outlier: 3.780A pdb=" N ILE P 111 " --> pdb=" O ASP P 107 " (cutoff:3.500A) Processing helix chain 'P' and resid 115 through 122 Processing helix chain 'P' and resid 144 through 150 Processing helix chain 'P' and resid 203 through 205 No H-bonds generated for 'chain 'P' and resid 203 through 205' Processing helix chain 'P' and resid 227 through 241 Processing helix chain 'P' and resid 285 through 301 Processing helix chain 'P' and resid 324 through 335 removed outlier: 3.898A pdb=" N LEU P 328 " --> pdb=" O SER P 324 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N MET P 335 " --> pdb=" O ASN P 331 " (cutoff:3.500A) Processing helix chain 'Q' and resid 10 through 41 removed outlier: 4.167A pdb=" N ALA Q 17 " --> pdb=" O GLU Q 13 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ILE Q 24 " --> pdb=" O ALA Q 20 " (cutoff:3.500A) removed outlier: 4.699A pdb=" N ASN Q 27 " --> pdb=" O GLU Q 23 " (cutoff:3.500A) removed outlier: 4.596A pdb=" N LYS Q 28 " --> pdb=" O ILE Q 24 " (cutoff:3.500A) Proline residue: Q 31 - end of helix removed outlier: 4.325A pdb=" N THR Q 39 " --> pdb=" O ARG Q 35 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N VAL Q 40 " --> pdb=" O VAL Q 36 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N GLY Q 41 " --> pdb=" O MET Q 37 " (cutoff:3.500A) Processing helix chain 'Q' and resid 45 through 60 Processing helix chain 'Q' and resid 68 through 75 Processing helix chain 'Q' and resid 83 through 101 removed outlier: 4.374A pdb=" N VAL Q 87 " --> pdb=" O ARG Q 83 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N LYS Q 101 " --> pdb=" O LYS Q 97 " (cutoff:3.500A) Processing helix chain 'Q' and resid 103 through 116 removed outlier: 3.610A pdb=" N PHE Q 107 " --> pdb=" O GLU Q 103 " (cutoff:3.500A) Processing helix chain 'Q' and resid 134 through 145 Processing helix chain 'Q' and resid 151 through 164 Processing helix chain 'Q' and resid 175 through 191 Processing helix chain 'Q' and resid 196 through 207 Processing helix chain 'Q' and resid 211 through 216 Processing helix chain 'Q' and resid 222 through 227 Processing helix chain 'Q' and resid 228 through 230 No H-bonds generated for 'chain 'Q' and resid 228 through 230' Processing helix chain 'R' and resid 19 through 23 removed outlier: 3.687A pdb=" N GLY R 23 " --> pdb=" O GLY R 20 " (cutoff:3.500A) Processing helix chain 'R' and resid 51 through 68 removed outlier: 3.776A pdb=" N LEU R 55 " --> pdb=" O THR R 51 " (cutoff:3.500A) Processing helix chain 'R' and resid 77 through 82 removed outlier: 3.583A pdb=" N LEU R 81 " --> pdb=" O THR R 77 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N ARG R 82 " --> pdb=" O GLU R 78 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 77 through 82' Processing helix chain 'R' and resid 107 through 115 removed outlier: 3.643A pdb=" N ILE R 111 " --> pdb=" O ASP R 107 " (cutoff:3.500A) Processing helix chain 'R' and resid 116 through 122 Processing helix chain 'R' and resid 144 through 150 Processing helix chain 'R' and resid 203 through 205 No H-bonds generated for 'chain 'R' and resid 203 through 205' Processing helix chain 'R' and resid 227 through 241 Processing helix chain 'R' and resid 285 through 301 removed outlier: 3.750A pdb=" N ALA R 289 " --> pdb=" O ASP R 285 " (cutoff:3.500A) Processing helix chain 'R' and resid 325 through 335 removed outlier: 3.961A pdb=" N MET R 335 " --> pdb=" O ASN R 331 " (cutoff:3.500A) Processing helix chain 'S' and resid 30 through 46 removed outlier: 3.548A pdb=" N LEU S 38 " --> pdb=" O LEU S 34 " (cutoff:3.500A) Processing helix chain 'S' and resid 54 through 70 Processing helix chain 'S' and resid 129 through 141 removed outlier: 4.569A pdb=" N LEU S 135 " --> pdb=" O GLU S 131 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N MET S 141 " --> pdb=" O LEU S 137 " (cutoff:3.500A) Processing helix chain 'S' and resid 177 through 182 removed outlier: 3.875A pdb=" N SER S 181 " --> pdb=" O THR S 177 " (cutoff:3.500A) Processing helix chain 'T' and resid 19 through 23 removed outlier: 4.213A pdb=" N GLY T 22 " --> pdb=" O GLN T 19 " (cutoff:3.500A) Processing helix chain 'T' and resid 51 through 69 removed outlier: 3.799A pdb=" N LEU T 55 " --> pdb=" O THR T 51 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N THR T 69 " --> pdb=" O ASP T 65 " (cutoff:3.500A) Processing helix chain 'T' and resid 77 through 82 removed outlier: 3.619A pdb=" N LEU T 81 " --> pdb=" O THR T 77 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N ARG T 82 " --> pdb=" O GLU T 78 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 77 through 82' Processing helix chain 'T' and resid 107 through 115 removed outlier: 3.756A pdb=" N ILE T 111 " --> pdb=" O ASP T 107 " (cutoff:3.500A) Processing helix chain 'T' and resid 116 through 122 Processing helix chain 'T' and resid 144 through 152 removed outlier: 3.797A pdb=" N GLU T 152 " --> pdb=" O ILE T 148 " (cutoff:3.500A) Processing helix chain 'T' and resid 227 through 241 Processing helix chain 'T' and resid 285 through 301 removed outlier: 3.953A pdb=" N ALA T 289 " --> pdb=" O ASP T 285 " (cutoff:3.500A) Processing helix chain 'T' and resid 325 through 335 removed outlier: 4.306A pdb=" N MET T 335 " --> pdb=" O ASN T 331 " (cutoff:3.500A) Processing helix chain 'V' and resid 52 through 69 removed outlier: 4.245A pdb=" N THR V 69 " --> pdb=" O ASP V 65 " (cutoff:3.500A) Processing helix chain 'V' and resid 77 through 82 removed outlier: 4.027A pdb=" N LEU V 81 " --> pdb=" O THR V 77 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ARG V 82 " --> pdb=" O GLU V 78 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 77 through 82' Processing helix chain 'V' and resid 107 through 114 Processing helix chain 'V' and resid 116 through 122 Processing helix chain 'V' and resid 144 through 152 removed outlier: 3.501A pdb=" N ILE V 148 " --> pdb=" O THR V 144 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N GLU V 150 " --> pdb=" O ASP V 146 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N GLU V 152 " --> pdb=" O ILE V 148 " (cutoff:3.500A) Processing helix chain 'V' and resid 227 through 241 Processing helix chain 'V' and resid 285 through 301 removed outlier: 3.868A pdb=" N ALA V 289 " --> pdb=" O ASP V 285 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ALA V 297 " --> pdb=" O ILE V 293 " (cutoff:3.500A) Processing helix chain 'V' and resid 325 through 334 Processing helix chain 'W' and resid 20 through 24 removed outlier: 3.513A pdb=" N GLY W 23 " --> pdb=" O GLY W 20 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N THR W 24 " --> pdb=" O GLY W 21 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 20 through 24' Processing helix chain 'W' and resid 51 through 68 removed outlier: 3.583A pdb=" N LEU W 55 " --> pdb=" O THR W 51 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N LYS W 68 " --> pdb=" O VAL W 64 " (cutoff:3.500A) Processing helix chain 'W' and resid 70 through 75 removed outlier: 3.927A pdb=" N VAL W 74 " --> pdb=" O PRO W 71 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N ASN W 75 " --> pdb=" O TYR W 72 " (cutoff:3.500A) Processing helix chain 'W' and resid 77 through 82 removed outlier: 3.722A pdb=" N LEU W 81 " --> pdb=" O THR W 77 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N ARG W 82 " --> pdb=" O GLU W 78 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 77 through 82' Processing helix chain 'W' and resid 107 through 115 removed outlier: 3.671A pdb=" N ILE W 111 " --> pdb=" O ASP W 107 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LYS W 113 " --> pdb=" O ALA W 109 " (cutoff:3.500A) Processing helix chain 'W' and resid 116 through 122 Processing helix chain 'W' and resid 144 through 152 removed outlier: 4.029A pdb=" N GLU W 152 " --> pdb=" O ILE W 148 " (cutoff:3.500A) Processing helix chain 'W' and resid 202 through 205 Processing helix chain 'W' and resid 227 through 241 Processing helix chain 'W' and resid 242 through 247 removed outlier: 3.939A pdb=" N LEU W 246 " --> pdb=" O LEU W 242 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N SER W 247 " --> pdb=" O ILE W 243 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 242 through 247' Processing helix chain 'W' and resid 285 through 301 removed outlier: 3.978A pdb=" N ALA W 289 " --> pdb=" O ASP W 285 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N GLY W 301 " --> pdb=" O ALA W 297 " (cutoff:3.500A) Processing helix chain 'W' and resid 325 through 333 Processing helix chain 'Y' and resid 13 through 28 removed outlier: 4.450A pdb=" N VAL Y 23 " --> pdb=" O ALA Y 19 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N VAL Y 24 " --> pdb=" O TYR Y 20 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ARG Y 28 " --> pdb=" O VAL Y 24 " (cutoff:3.500A) Processing helix chain 'Y' and resid 50 through 71 removed outlier: 3.624A pdb=" N PHE Y 54 " --> pdb=" O SER Y 50 " (cutoff:3.500A) Processing helix chain 'Y' and resid 96 through 116 removed outlier: 3.538A pdb=" N TRP Y 100 " --> pdb=" O ASN Y 96 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ASP Y 101 " --> pdb=" O ASN Y 97 " (cutoff:3.500A) Proline residue: Y 104 - end of helix removed outlier: 4.300A pdb=" N LYS Y 116 " --> pdb=" O LYS Y 112 " (cutoff:3.500A) Processing helix chain 'Y' and resid 154 through 167 Processing helix chain 'Y' and resid 193 through 204 removed outlier: 3.685A pdb=" N LEU Y 203 " --> pdb=" O SER Y 199 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N LYS Y 204 " --> pdb=" O LEU Y 200 " (cutoff:3.500A) Processing helix chain 'Y' and resid 215 through 219 removed outlier: 3.729A pdb=" N LEU Y 218 " --> pdb=" O LEU Y 215 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N ILE Y 219 " --> pdb=" O ASP Y 216 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 215 through 219' Processing helix chain 'Y' and resid 220 through 231 removed outlier: 3.676A pdb=" N HIS Y 231 " --> pdb=" O TYR Y 227 " (cutoff:3.500A) Processing helix chain 'Y' and resid 236 through 240 removed outlier: 3.795A pdb=" N THR Y 239 " --> pdb=" O GLU Y 236 " (cutoff:3.500A) Processing helix chain 'Y' and resid 267 through 278 removed outlier: 3.598A pdb=" N MET Y 271 " --> pdb=" O ILE Y 267 " (cutoff:3.500A) Processing helix chain 'Y' and resid 285 through 295 Processing helix chain 'Y' and resid 296 through 310 Processing helix chain 'Y' and resid 311 through 326 removed outlier: 4.174A pdb=" N PHE Y 315 " --> pdb=" O ARG Y 311 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N TYR Y 316 " --> pdb=" O LEU Y 312 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ALA Y 325 " --> pdb=" O LEU Y 321 " (cutoff:3.500A) Processing helix chain 'Y' and resid 330 through 342 removed outlier: 3.560A pdb=" N VAL Y 334 " --> pdb=" O SER Y 330 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 36 through 40 removed outlier: 3.853A pdb=" N ILE A 197 " --> pdb=" O VAL A 37 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ILE A 39 " --> pdb=" O ILE A 197 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N SER A 199 " --> pdb=" O ILE A 39 " (cutoff:3.500A) removed outlier: 4.343A pdb=" N VAL A 196 " --> pdb=" O VAL A 162 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N PHE A 164 " --> pdb=" O VAL A 196 " (cutoff:3.500A) removed outlier: 6.251A pdb=" N LEU A 69 " --> pdb=" O VAL A 129 " (cutoff:3.500A) removed outlier: 7.200A pdb=" N THR A 131 " --> pdb=" O LEU A 69 " (cutoff:3.500A) removed outlier: 5.762A pdb=" N TYR A 71 " --> pdb=" O THR A 131 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 145 through 146 Processing sheet with id=AA3, first strand: chain 'A' and resid 232 through 236 removed outlier: 6.528A pdb=" N LYS A 233 " --> pdb=" O GLY A 359 " (cutoff:3.500A) removed outlier: 8.590A pdb=" N ILE A 361 " --> pdb=" O LYS A 233 " (cutoff:3.500A) removed outlier: 7.755A pdb=" N ARG A 235 " --> pdb=" O ILE A 361 " (cutoff:3.500A) removed outlier: 6.337A pdb=" N VAL A 332 " --> pdb=" O ILE A 360 " (cutoff:3.500A) removed outlier: 6.448A pdb=" N VAL A 258 " --> pdb=" O ILE A 314 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'K' and resid 2 through 14 WARNING: can't find start of bonding for strands! previous: chain 'K' and resid 2 through 14 current: chain 'K' and resid 184 through 201 WARNING: can't find start of bonding for strands! previous: chain 'K' and resid 184 through 201 current: chain 'K' and resid 305 through 309 Processing sheet with id=AA5, first strand: chain 'K' and resid 31 through 37 Processing sheet with id=AA6, first strand: chain 'K' and resid 94 through 96 Processing sheet with id=AA7, first strand: chain 'K' and resid 123 through 125 removed outlier: 6.914A pdb=" N PHE K 123 " --> pdb=" O ARG K 131 " (cutoff:3.500A) removed outlier: 5.544A pdb=" N ARG K 131 " --> pdb=" O PHE K 123 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ALA K 125 " --> pdb=" O GLY K 129 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'L' and resid 2 through 14 WARNING: can't find start of bonding for strands! previous: chain 'L' and resid 2 through 14 current: chain 'L' and resid 184 through 201 WARNING: can't find start of bonding for strands! previous: chain 'L' and resid 184 through 201 current: chain 'L' and resid 305 through 309 removed outlier: 7.008A pdb=" N VAL L 306 " --> pdb=" O THR L 320 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA8 Processing sheet with id=AA9, first strand: chain 'L' and resid 31 through 36 Processing sheet with id=AB1, first strand: chain 'L' and resid 94 through 96 Processing sheet with id=AB2, first strand: chain 'L' and resid 123 through 125 Processing sheet with id=AB3, first strand: chain 'M' and resid 2 through 14 WARNING: can't find start of bonding for strands! previous: chain 'M' and resid 2 through 14 current: chain 'M' and resid 184 through 201 WARNING: can't find start of bonding for strands! previous: chain 'M' and resid 184 through 201 current: chain 'M' and resid 304 through 309 removed outlier: 9.172A pdb=" N THR M 320 " --> pdb=" O ILE M 304 " (cutoff:3.500A) removed outlier: 7.024A pdb=" N VAL M 306 " --> pdb=" O THR M 320 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB3 Processing sheet with id=AB4, first strand: chain 'M' and resid 31 through 36 Processing sheet with id=AB5, first strand: chain 'M' and resid 94 through 96 Processing sheet with id=AB6, first strand: chain 'M' and resid 123 through 124 Processing sheet with id=AB7, first strand: chain 'N' and resid 2 through 14 WARNING: can't find start of bonding for strands! previous: chain 'N' and resid 2 through 14 current: chain 'N' and resid 183 through 196 WARNING: can't find start of bonding for strands! previous: chain 'N' and resid 183 through 196 current: chain 'N' and resid 305 through 309 removed outlier: 6.825A pdb=" N VAL N 306 " --> pdb=" O THR N 320 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB7 Processing sheet with id=AB8, first strand: chain 'N' and resid 31 through 36 Processing sheet with id=AB9, first strand: chain 'N' and resid 94 through 96 Processing sheet with id=AC1, first strand: chain 'N' and resid 123 through 124 removed outlier: 3.745A pdb=" N ARG N 132 " --> pdb=" O PHE N 123 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'O' and resid 2 through 14 WARNING: can't find start of bonding for strands! previous: chain 'O' and resid 2 through 14 current: chain 'O' and resid 190 through 196 WARNING: can't find start of bonding for strands! previous: chain 'O' and resid 190 through 196 current: chain 'O' and resid 306 through 309 Processing sheet with id=AC3, first strand: chain 'O' and resid 31 through 36 Processing sheet with id=AC4, first strand: chain 'O' and resid 94 through 96 Processing sheet with id=AC5, first strand: chain 'O' and resid 123 through 124 removed outlier: 3.669A pdb=" N PHE O 123 " --> pdb=" O ARG O 132 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ARG O 132 " --> pdb=" O PHE O 123 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC5 Processing sheet with id=AC6, first strand: chain 'O' and resid 160 through 161 Processing sheet with id=AC7, first strand: chain 'O' and resid 213 through 215 Processing sheet with id=AC8, first strand: chain 'P' and resid 2 through 14 WARNING: can't find start of bonding for strands! previous: chain 'P' and resid 2 through 14 current: chain 'P' and resid 190 through 196 WARNING: can't find start of bonding for strands! previous: chain 'P' and resid 190 through 196 current: chain 'P' and resid 306 through 309 Processing sheet with id=AC9, first strand: chain 'P' and resid 26 through 27 Processing sheet with id=AD1, first strand: chain 'P' and resid 31 through 36 Processing sheet with id=AD2, first strand: chain 'P' and resid 94 through 96 Processing sheet with id=AD3, first strand: chain 'P' and resid 123 through 124 removed outlier: 3.675A pdb=" N PHE P 123 " --> pdb=" O ARG P 132 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'P' and resid 213 through 215 Processing sheet with id=AD5, first strand: chain 'R' and resid 2 through 14 WARNING: can't find start of bonding for strands! previous: chain 'R' and resid 2 through 14 current: chain 'R' and resid 190 through 196 WARNING: can't find start of bonding for strands! previous: chain 'R' and resid 190 through 196 current: chain 'R' and resid 306 through 309 Processing sheet with id=AD6, first strand: chain 'R' and resid 31 through 36 Processing sheet with id=AD7, first strand: chain 'R' and resid 94 through 96 Processing sheet with id=AD8, first strand: chain 'R' and resid 123 through 124 Processing sheet with id=AD9, first strand: chain 'R' and resid 213 through 215 Processing sheet with id=AE1, first strand: chain 'S' and resid 77 through 79 removed outlier: 3.639A pdb=" N LEU S 120 " --> pdb=" O ALA S 79 " (cutoff:3.500A) removed outlier: 6.831A pdb=" N ILE S 3 " --> pdb=" O PHE S 160 " (cutoff:3.500A) removed outlier: 4.843A pdb=" N PHE S 160 " --> pdb=" O ILE S 3 " (cutoff:3.500A) removed outlier: 6.661A pdb=" N LEU S 5 " --> pdb=" O ALA S 158 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N ALA S 158 " --> pdb=" O LEU S 5 " (cutoff:3.500A) removed outlier: 7.029A pdb=" N CYS S 7 " --> pdb=" O VAL S 156 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'S' and resid 12 through 13 Processing sheet with id=AE3, first strand: chain 'S' and resid 168 through 169 removed outlier: 3.652A pdb=" N ALA S 168 " --> pdb=" O VAL S 240 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'S' and resid 174 through 175 removed outlier: 4.135A pdb=" N ALA S 174 " --> pdb=" O TYR S 218 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'S' and resid 242 through 246 removed outlier: 3.996A pdb=" N LYS S 242 " --> pdb=" O ILE S 253 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'T' and resid 2 through 14 WARNING: can't find start of bonding for strands! previous: chain 'T' and resid 2 through 14 current: chain 'T' and resid 190 through 196 WARNING: can't find start of bonding for strands! previous: chain 'T' and resid 190 through 196 current: chain 'T' and resid 306 through 309 removed outlier: 6.998A pdb=" N VAL T 306 " --> pdb=" O THR T 320 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE6 Processing sheet with id=AE7, first strand: chain 'T' and resid 31 through 36 Processing sheet with id=AE8, first strand: chain 'T' and resid 94 through 96 Processing sheet with id=AE9, first strand: chain 'T' and resid 123 through 124 removed outlier: 3.632A pdb=" N PHE T 123 " --> pdb=" O ARG T 132 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'T' and resid 160 through 161 Processing sheet with id=AF2, first strand: chain 'T' and resid 213 through 215 Processing sheet with id=AF3, first strand: chain 'V' and resid 2 through 14 WARNING: can't find start of bonding for strands! previous: chain 'V' and resid 2 through 14 current: chain 'V' and resid 190 through 196 WARNING: can't find start of bonding for strands! previous: chain 'V' and resid 190 through 196 current: chain 'V' and resid 306 through 309 Processing sheet with id=AF4, first strand: chain 'V' and resid 26 through 27 removed outlier: 3.909A pdb=" N ARG V 187 " --> pdb=" O ILE V 160 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ILE V 160 " --> pdb=" O ARG V 187 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'V' and resid 31 through 36 Processing sheet with id=AF6, first strand: chain 'V' and resid 95 through 96 Processing sheet with id=AF7, first strand: chain 'V' and resid 123 through 124 removed outlier: 3.640A pdb=" N PHE V 123 " --> pdb=" O ARG V 132 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ARG V 132 " --> pdb=" O PHE V 123 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF7 Processing sheet with id=AF8, first strand: chain 'V' and resid 213 through 215 Processing sheet with id=AF9, first strand: chain 'W' and resid 3 through 12 WARNING: can't find start of bonding for strands! previous: chain 'W' and resid 3 through 12 current: chain 'W' and resid 306 through 309 Processing sheet with id=AG1, first strand: chain 'W' and resid 31 through 36 Processing sheet with id=AG2, first strand: chain 'W' and resid 95 through 96 Processing sheet with id=AG3, first strand: chain 'W' and resid 123 through 124 Processing sheet with id=AG4, first strand: chain 'W' and resid 213 through 215 Processing sheet with id=AG5, first strand: chain 'Y' and resid 35 through 37 Processing sheet with id=AG6, first strand: chain 'Y' and resid 123 through 124 Processing sheet with id=AG7, first strand: chain 'Y' and resid 170 through 173 removed outlier: 3.833A pdb=" N ALA Y 258 " --> pdb=" O GLU Y 251 " (cutoff:3.500A) 1330 hydrogen bonds defined for protein. 3807 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 9 hydrogen bonds 18 hydrogen bond angles 0 basepair planarities 3 basepair parallelities 13 stacking parallelities Total time for adding SS restraints: 9.17 Time building geometry restraints manager: 4.92 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.34: 13568 1.34 - 1.46: 8279 1.46 - 1.58: 22763 1.58 - 1.70: 136 1.70 - 1.82: 178 Bond restraints: 44924 Sorted by residual: bond pdb=" N VAL Y 98 " pdb=" CA VAL Y 98 " ideal model delta sigma weight residual 1.459 1.496 -0.036 1.30e-02 5.92e+03 7.76e+00 bond pdb=" N THR Y 125 " pdb=" CA THR Y 125 " ideal model delta sigma weight residual 1.455 1.485 -0.030 1.30e-02 5.92e+03 5.18e+00 bond pdb=" N GLY A 611 " pdb=" CA GLY A 611 " ideal model delta sigma weight residual 1.449 1.481 -0.031 1.45e-02 4.76e+03 4.71e+00 bond pdb=" N TYR Y 99 " pdb=" CA TYR Y 99 " ideal model delta sigma weight residual 1.459 1.486 -0.028 1.28e-02 6.10e+03 4.71e+00 bond pdb=" O3' DG D 48 " pdb=" P DG D 49 " ideal model delta sigma weight residual 1.607 1.633 -0.026 1.50e-02 4.44e+03 3.10e+00 ... (remaining 44919 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.51: 60342 2.51 - 5.02: 765 5.02 - 7.53: 88 7.53 - 10.04: 11 10.04 - 12.55: 4 Bond angle restraints: 61210 Sorted by residual: angle pdb=" N PRO A 529 " pdb=" CA PRO A 529 " pdb=" CB PRO A 529 " ideal model delta sigma weight residual 103.25 111.19 -7.94 1.05e+00 9.07e-01 5.72e+01 angle pdb=" N PRO A 595 " pdb=" CA PRO A 595 " pdb=" CB PRO A 595 " ideal model delta sigma weight residual 103.25 110.59 -7.34 1.05e+00 9.07e-01 4.89e+01 angle pdb=" N PRO A 521 " pdb=" CA PRO A 521 " pdb=" CB PRO A 521 " ideal model delta sigma weight residual 103.25 110.00 -6.75 1.05e+00 9.07e-01 4.14e+01 angle pdb=" N PRO Q 224 " pdb=" CA PRO Q 224 " pdb=" CB PRO Q 224 " ideal model delta sigma weight residual 103.33 110.24 -6.91 1.10e+00 8.26e-01 3.94e+01 angle pdb=" C ARG A 351 " pdb=" CA ARG A 351 " pdb=" CB ARG A 351 " ideal model delta sigma weight residual 116.63 110.50 6.13 1.16e+00 7.43e-01 2.79e+01 ... (remaining 61205 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 31.52: 26213 31.52 - 63.04: 865 63.04 - 94.55: 95 94.55 - 126.07: 1 126.07 - 157.59: 5 Dihedral angle restraints: 27179 sinusoidal: 11426 harmonic: 15753 Sorted by residual: dihedral pdb=" CB CYS I 63 " pdb=" SG CYS I 63 " pdb=" SG CYS I 108 " pdb=" CB CYS I 108 " ideal model delta sinusoidal sigma weight residual -86.00 -167.89 81.89 1 1.00e+01 1.00e-02 8.24e+01 dihedral pdb=" O4' C U 40 " pdb=" C1' C U 40 " pdb=" N1 C U 40 " pdb=" C2 C U 40 " ideal model delta sinusoidal sigma weight residual 200.00 42.41 157.59 1 1.50e+01 4.44e-03 8.21e+01 dihedral pdb=" O4' U U 42 " pdb=" C1' U U 42 " pdb=" N1 U U 42 " pdb=" C2 U U 42 " ideal model delta sinusoidal sigma weight residual 200.00 45.30 154.70 1 1.50e+01 4.44e-03 8.12e+01 ... (remaining 27176 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.059: 5864 0.059 - 0.119: 1071 0.119 - 0.178: 87 0.178 - 0.237: 8 0.237 - 0.297: 4 Chirality restraints: 7034 Sorted by residual: chirality pdb=" CB VAL Q 202 " pdb=" CA VAL Q 202 " pdb=" CG1 VAL Q 202 " pdb=" CG2 VAL Q 202 " both_signs ideal model delta sigma weight residual False -2.63 -2.33 -0.30 2.00e-01 2.50e+01 2.20e+00 chirality pdb=" CA GLU G 82 " pdb=" N GLU G 82 " pdb=" C GLU G 82 " pdb=" CB GLU G 82 " both_signs ideal model delta sigma weight residual False 2.51 2.26 0.25 2.00e-01 2.50e+01 1.57e+00 chirality pdb=" CA TRP T 58 " pdb=" N TRP T 58 " pdb=" C TRP T 58 " pdb=" CB TRP T 58 " both_signs ideal model delta sigma weight residual False 2.51 2.27 0.25 2.00e-01 2.50e+01 1.50e+00 ... (remaining 7031 not shown) Planarity restraints: 7612 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA LEU A 610 " -0.023 2.00e-02 2.50e+03 4.57e-02 2.09e+01 pdb=" C LEU A 610 " 0.079 2.00e-02 2.50e+03 pdb=" O LEU A 610 " -0.030 2.00e-02 2.50e+03 pdb=" N GLY A 611 " -0.026 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C TRP A 64 " 0.040 5.00e-02 4.00e+02 6.06e-02 5.88e+00 pdb=" N PRO A 65 " -0.105 5.00e-02 4.00e+02 pdb=" CA PRO A 65 " 0.031 5.00e-02 4.00e+02 pdb=" CD PRO A 65 " 0.034 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CB PHE Q 155 " -0.020 2.00e-02 2.50e+03 1.78e-02 5.56e+00 pdb=" CG PHE Q 155 " 0.041 2.00e-02 2.50e+03 pdb=" CD1 PHE Q 155 " -0.006 2.00e-02 2.50e+03 pdb=" CD2 PHE Q 155 " -0.006 2.00e-02 2.50e+03 pdb=" CE1 PHE Q 155 " -0.000 2.00e-02 2.50e+03 pdb=" CE2 PHE Q 155 " 0.000 2.00e-02 2.50e+03 pdb=" CZ PHE Q 155 " -0.008 2.00e-02 2.50e+03 ... (remaining 7609 not shown) Histogram of nonbonded interaction distances: 2.08 - 2.64: 712 2.64 - 3.21: 42547 3.21 - 3.77: 70390 3.77 - 4.34: 95660 4.34 - 4.90: 151904 Nonbonded interactions: 361213 Sorted by model distance: nonbonded pdb=" O ALA J 34 " pdb=" NH2 ARG J 91 " model vdw 2.077 3.120 nonbonded pdb=" NZ LYS T 262 " pdb=" OE1 GLU T 264 " model vdw 2.112 3.120 nonbonded pdb=" NH2 ARG S 228 " pdb=" OE1 GLU Y 265 " model vdw 2.120 3.120 nonbonded pdb=" ND2 ASN V 17 " pdb=" OG1 THR V 30 " model vdw 2.123 3.120 nonbonded pdb=" NE2 HIS Q 117 " pdb="NI NI Q 302 " model vdw 2.152 2.260 ... (remaining 361208 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = chain 'C' selection = chain 'E' selection = chain 'F' selection = (chain 'G' and resid 3 through 109) selection = chain 'H' selection = chain 'I' selection = chain 'J' } ncs_group { reference = (chain 'K' and (resid 1 through 36 or (resid 37 and (name N or name CA or name C \ or name O or name CB )) or resid 38 through 144 or (resid 145 and (name N or na \ me CA or name C or name O or name CB )) or resid 146 through 157 or resid 190 th \ rough 335)) selection = (chain 'L' and (resid 1 through 36 or (resid 37 and (name N or name CA or name C \ or name O or name CB )) or resid 38 through 157 or resid 190 through 335)) selection = (chain 'M' and (resid 1 through 157 or resid 190 through 335)) selection = (chain 'N' and (resid 1 through 157 or resid 190 through 335)) selection = (chain 'O' and (resid 1 through 157 or resid 190 through 335)) selection = (chain 'P' and (resid 1 through 157 or resid 190 through 335)) selection = (chain 'R' and (resid 1 through 157 or resid 190 through 335)) selection = (chain 'T' and (resid 1 through 157 or resid 190 through 335)) selection = (chain 'V' and (resid 1 through 157 or resid 190 through 335)) selection = (chain 'W' and resid 1 through 335) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.170 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.030 Extract box with map and model: 0.620 Check model and map are aligned: 0.140 Set scattering table: 0.130 Process input model: 41.480 Find NCS groups from input model: 0.820 Set up NCS constraints: 0.110 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:1.350 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 46.850 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7564 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 : 0.003 0.047 44932 Z= 0.135 Angle : 0.672 12.549 61226 Z= 0.357 Chirality : 0.045 0.297 7034 Planarity : 0.004 0.082 7612 Dihedral : 15.109 157.589 17041 Min Nonbonded Distance : 2.077 Molprobity Statistics. All-atom Clashscore : 14.03 Ramachandran Plot: Outliers : 0.28 % Allowed : 7.43 % Favored : 92.29 % Rotamer: Outliers : 0.04 % Allowed : 0.43 % Favored : 99.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.09 (0.11), residues: 5407 helix: 0.22 (0.13), residues: 1801 sheet: -0.24 (0.18), residues: 779 loop : -1.51 (0.11), residues: 2827 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG C 35 TYR 0.027 0.001 TYR S 20 PHE 0.041 0.001 PHE Q 155 TRP 0.031 0.001 TRP V 58 HIS 0.010 0.001 HIS Y 56 Details of bonding type rmsd covalent geometry : bond 0.00267 (44924) covalent geometry : angle 0.67204 (61210) SS BOND : bond 0.00135 ( 8) SS BOND : angle 0.65569 ( 16) hydrogen bonds : bond 0.14956 ( 1339) hydrogen bonds : angle 6.13532 ( 3825) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10814 Ramachandran restraints generated. 5407 Oldfield, 0 Emsley, 5407 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10814 Ramachandran restraints generated. 5407 Oldfield, 0 Emsley, 5407 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 603 residues out of total 4590 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 601 time to evaluate : 1.556 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 31 MET cc_start: 0.4376 (mtt) cc_final: 0.4138 (mtt) REVERT: A 127 TRP cc_start: 0.6497 (m-10) cc_final: 0.6115 (m100) REVERT: A 197 ILE cc_start: 0.7799 (pt) cc_final: 0.7516 (pt) REVERT: A 198 MET cc_start: 0.6992 (mmt) cc_final: 0.6424 (ppp) REVERT: A 209 MET cc_start: 0.7624 (ptp) cc_final: 0.7363 (ptp) REVERT: C 78 GLU cc_start: 0.7132 (tp30) cc_final: 0.6829 (tp30) REVERT: F 29 ASP cc_start: 0.8514 (m-30) cc_final: 0.8142 (m-30) REVERT: H 88 LYS cc_start: 0.9115 (mmmt) cc_final: 0.8728 (tptt) REVERT: I 46 LYS cc_start: 0.9322 (mptt) cc_final: 0.8904 (mmtm) REVERT: J 23 TYR cc_start: 0.8305 (m-80) cc_final: 0.8100 (m-10) REVERT: J 57 LYS cc_start: 0.8631 (tptp) cc_final: 0.8350 (tptp) REVERT: J 106 ASN cc_start: 0.7556 (t0) cc_final: 0.7214 (t0) REVERT: N 245 MET cc_start: 0.7982 (mmt) cc_final: 0.7638 (mmm) REVERT: Q 57 ILE cc_start: 0.9122 (mm) cc_final: 0.8808 (mm) REVERT: Q 90 TYR cc_start: 0.8680 (t80) cc_final: 0.7993 (t80) REVERT: Q 115 MET cc_start: 0.9108 (mpp) cc_final: 0.8678 (mpp) REVERT: Q 116 HIS cc_start: 0.8219 (t-90) cc_final: 0.7762 (t-90) REVERT: Q 117 HIS cc_start: 0.5960 (m-70) cc_final: 0.5260 (m-70) REVERT: Q 122 MET cc_start: 0.6787 (ppp) cc_final: 0.6309 (ppp) REVERT: Q 145 PHE cc_start: 0.8928 (t80) cc_final: 0.8411 (t80) REVERT: Q 170 VAL cc_start: 0.7581 (p) cc_final: 0.7357 (t) REVERT: R 1 MET cc_start: 0.6260 (mpp) cc_final: 0.5996 (mpp) REVERT: R 189 TYR cc_start: 0.7545 (m-10) cc_final: 0.7084 (m-10) REVERT: R 309 TYR cc_start: 0.7981 (t80) cc_final: 0.7669 (t80) REVERT: S 109 MET cc_start: 0.7555 (mmm) cc_final: 0.6780 (mmm) REVERT: T 17 ASN cc_start: 0.6841 (t160) cc_final: 0.6481 (t0) REVERT: T 51 THR cc_start: 0.8813 (t) cc_final: 0.8601 (p) REVERT: T 117 ASP cc_start: 0.8115 (p0) cc_final: 0.7842 (p0) REVERT: T 316 ASP cc_start: 0.8615 (p0) cc_final: 0.8413 (p0) REVERT: V 6 SER cc_start: 0.8443 (m) cc_final: 0.8239 (m) REVERT: V 123 PHE cc_start: 0.7696 (p90) cc_final: 0.7303 (p90) REVERT: V 124 LEU cc_start: 0.7517 (tp) cc_final: 0.7084 (tt) REVERT: V 239 LEU cc_start: 0.9131 (pp) cc_final: 0.8922 (pp) REVERT: V 307 PHE cc_start: 0.8233 (m-80) cc_final: 0.7823 (m-80) REVERT: W 140 PHE cc_start: 0.7125 (m-10) cc_final: 0.5825 (m-80) REVERT: W 229 ASN cc_start: 0.8373 (m-40) cc_final: 0.7856 (p0) REVERT: W 230 GLU cc_start: 0.8706 (mp0) cc_final: 0.8407 (pm20) REVERT: Y 65 MET cc_start: 0.9064 (ttt) cc_final: 0.8509 (mtp) outliers start: 2 outliers final: 0 residues processed: 603 average time/residue: 0.2506 time to fit residues: 253.3518 Evaluate side-chains 450 residues out of total 4590 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 450 time to evaluate : 1.444 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 539 random chunks: chunk 394 optimal weight: 6.9990 chunk 430 optimal weight: 0.6980 chunk 41 optimal weight: 7.9990 chunk 265 optimal weight: 2.9990 chunk 523 optimal weight: 10.0000 chunk 497 optimal weight: 0.0030 chunk 414 optimal weight: 9.9990 chunk 310 optimal weight: 4.9990 chunk 488 optimal weight: 10.0000 chunk 366 optimal weight: 5.9990 chunk 223 optimal weight: 0.9980 overall best weight: 1.9394 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 82 GLN A 293 HIS ** A 407 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 17 ASN K 209 GLN ** K 290 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 12 ASN M 17 ASN P 17 ASN P 253 ASN ** Q 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 229 ASN T 84 ASN ** T 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 253 ASN ** T 331 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 253 ASN W 40 ASN ** W 296 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 9 GLN ** Y 185 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 255 ASN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4166 r_free = 0.4166 target = 0.124276 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3577 r_free = 0.3577 target = 0.095079 restraints weight = 186842.641| |-----------------------------------------------------------------------------| r_work (start): 0.3449 rms_B_bonded: 4.63 r_work (final): 0.3449 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7615 moved from start: 0.1316 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.046 44932 Z= 0.164 Angle : 0.658 13.696 61226 Z= 0.334 Chirality : 0.046 0.216 7034 Planarity : 0.004 0.086 7612 Dihedral : 11.918 156.707 6969 Min Nonbonded Distance : 2.186 Molprobity Statistics. All-atom Clashscore : 12.66 Ramachandran Plot: Outliers : 0.24 % Allowed : 7.88 % Favored : 91.88 % Rotamer: Outliers : 1.05 % Allowed : 10.79 % Favored : 88.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.09 (0.12), residues: 5407 helix: 0.37 (0.13), residues: 1824 sheet: -0.63 (0.17), residues: 859 loop : -1.53 (0.12), residues: 2724 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.001 ARG C 49 TYR 0.030 0.001 TYR R 189 PHE 0.038 0.002 PHE V 185 TRP 0.029 0.002 TRP A 24 HIS 0.008 0.002 HIS Q 84 Details of bonding type rmsd covalent geometry : bond 0.00363 (44924) covalent geometry : angle 0.65841 (61210) SS BOND : bond 0.00124 ( 8) SS BOND : angle 0.65402 ( 16) hydrogen bonds : bond 0.03859 ( 1339) hydrogen bonds : angle 4.80377 ( 3825) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10814 Ramachandran restraints generated. 5407 Oldfield, 0 Emsley, 5407 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10814 Ramachandran restraints generated. 5407 Oldfield, 0 Emsley, 5407 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 539 residues out of total 4590 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 47 poor density : 492 time to evaluate : 1.627 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 31 MET cc_start: 0.4400 (mtt) cc_final: 0.4042 (ttm) REVERT: A 69 LEU cc_start: 0.8630 (tt) cc_final: 0.7938 (mt) REVERT: A 127 TRP cc_start: 0.6679 (m-10) cc_final: 0.6193 (m100) REVERT: A 133 TRP cc_start: 0.8069 (t60) cc_final: 0.7692 (t60) REVERT: A 197 ILE cc_start: 0.7739 (pt) cc_final: 0.7424 (pt) REVERT: A 198 MET cc_start: 0.6836 (mmt) cc_final: 0.6487 (ppp) REVERT: A 209 MET cc_start: 0.7439 (ptp) cc_final: 0.6888 (ppp) REVERT: C 35 ARG cc_start: 0.7688 (tpt90) cc_final: 0.7323 (mmm160) REVERT: C 78 GLU cc_start: 0.7087 (tp30) cc_final: 0.6736 (tp30) REVERT: F 29 ASP cc_start: 0.9120 (m-30) cc_final: 0.8640 (m-30) REVERT: F 92 LYS cc_start: 0.8728 (mmtt) cc_final: 0.8480 (mmtt) REVERT: H 29 ASP cc_start: 0.8575 (m-30) cc_final: 0.8352 (m-30) REVERT: I 23 TYR cc_start: 0.8151 (m-80) cc_final: 0.7577 (m-80) REVERT: I 46 LYS cc_start: 0.9491 (mptt) cc_final: 0.9113 (mmtm) REVERT: J 45 TYR cc_start: 0.6832 (m-80) cc_final: 0.6041 (m-80) REVERT: J 57 LYS cc_start: 0.8782 (tptp) cc_final: 0.8466 (tptp) REVERT: J 106 ASN cc_start: 0.7740 (t0) cc_final: 0.7481 (t0) REVERT: M 28 GLU cc_start: 0.7886 (mp0) cc_final: 0.7353 (pm20) REVERT: O 1 MET cc_start: 0.8236 (mmm) cc_final: 0.7476 (tpp) REVERT: O 183 MET cc_start: 0.6871 (pmm) cc_final: 0.6659 (pmm) REVERT: P 28 GLU cc_start: 0.8579 (pm20) cc_final: 0.8139 (pm20) REVERT: Q 90 TYR cc_start: 0.8862 (t80) cc_final: 0.8404 (t80) REVERT: Q 102 ASP cc_start: 0.6820 (t0) cc_final: 0.6438 (t70) REVERT: Q 115 MET cc_start: 0.9024 (mpp) cc_final: 0.8672 (ptp) REVERT: Q 116 HIS cc_start: 0.8150 (t-90) cc_final: 0.7803 (t70) REVERT: Q 117 HIS cc_start: 0.6316 (m-70) cc_final: 0.5451 (m-70) REVERT: Q 122 MET cc_start: 0.6706 (ppp) cc_final: 0.6033 (ppp) REVERT: Q 145 PHE cc_start: 0.8894 (t80) cc_final: 0.8265 (t80) REVERT: R 1 MET cc_start: 0.6301 (mpp) cc_final: 0.5930 (mpp) REVERT: R 264 GLU cc_start: 0.8824 (tp30) cc_final: 0.8410 (tp30) REVERT: R 309 TYR cc_start: 0.8549 (t80) cc_final: 0.7993 (t80) REVERT: R 332 LEU cc_start: 0.9699 (mt) cc_final: 0.9486 (mp) REVERT: S 109 MET cc_start: 0.7337 (mmm) cc_final: 0.6436 (mmm) REVERT: T 1 MET cc_start: 0.8071 (mpp) cc_final: 0.7654 (mpp) REVERT: T 14 HIS cc_start: 0.9069 (p90) cc_final: 0.7545 (p90) REVERT: T 17 ASN cc_start: 0.6694 (t0) cc_final: 0.6061 (t0) REVERT: T 117 ASP cc_start: 0.8443 (p0) cc_final: 0.8087 (p0) REVERT: V 6 SER cc_start: 0.8071 (m) cc_final: 0.7708 (m) REVERT: V 14 HIS cc_start: 0.7815 (p-80) cc_final: 0.7614 (p-80) REVERT: V 68 LYS cc_start: 0.8276 (pttt) cc_final: 0.7854 (pttt) REVERT: V 286 TYR cc_start: 0.7992 (p90) cc_final: 0.7575 (p90) REVERT: V 307 PHE cc_start: 0.8256 (m-80) cc_final: 0.7808 (m-80) REVERT: W 229 ASN cc_start: 0.8484 (m-40) cc_final: 0.8035 (p0) REVERT: W 295 LYS cc_start: 0.8785 (ptmm) cc_final: 0.8065 (mttt) REVERT: Y 65 MET cc_start: 0.9120 (ttt) cc_final: 0.8386 (mtp) REVERT: Y 111 MET cc_start: 0.7790 (mmp) cc_final: 0.7501 (mmp) outliers start: 47 outliers final: 26 residues processed: 518 average time/residue: 0.2570 time to fit residues: 221.4361 Evaluate side-chains 465 residues out of total 4590 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 439 time to evaluate : 1.756 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 183 LEU Chi-restraints excluded: chain F residue 8 ILE Chi-restraints excluded: chain I residue 74 ILE Chi-restraints excluded: chain K residue 47 VAL Chi-restraints excluded: chain K residue 88 PHE Chi-restraints excluded: chain L residue 32 THR Chi-restraints excluded: chain P residue 5 ILE Chi-restraints excluded: chain P residue 54 MET Chi-restraints excluded: chain P residue 188 GLU Chi-restraints excluded: chain Q residue 178 VAL Chi-restraints excluded: chain R residue 198 ILE Chi-restraints excluded: chain S residue 157 TRP Chi-restraints excluded: chain T residue 269 ILE Chi-restraints excluded: chain T residue 313 LEU Chi-restraints excluded: chain T residue 328 LEU Chi-restraints excluded: chain T residue 334 LYS Chi-restraints excluded: chain V residue 63 PHE Chi-restraints excluded: chain V residue 76 LEU Chi-restraints excluded: chain V residue 183 MET Chi-restraints excluded: chain V residue 253 ASN Chi-restraints excluded: chain W residue 300 LEU Chi-restraints excluded: chain Y residue 54 PHE Chi-restraints excluded: chain Y residue 56 HIS Chi-restraints excluded: chain Y residue 271 MET Chi-restraints excluded: chain Y residue 297 THR Chi-restraints excluded: chain Y residue 305 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 539 random chunks: chunk 237 optimal weight: 0.8980 chunk 475 optimal weight: 1.9990 chunk 523 optimal weight: 0.3980 chunk 484 optimal weight: 20.0000 chunk 440 optimal weight: 6.9990 chunk 464 optimal weight: 8.9990 chunk 247 optimal weight: 0.8980 chunk 425 optimal weight: 10.0000 chunk 70 optimal weight: 30.0000 chunk 469 optimal weight: 8.9990 chunk 26 optimal weight: 0.0050 overall best weight: 0.8396 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 159 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 407 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 37 GLN ** K 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 290 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 17 ASN ** Q 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 87 ASN ** T 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 331 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 331 ASN ** W 296 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4173 r_free = 0.4173 target = 0.124717 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 63)----------------| | r_work = 0.3585 r_free = 0.3585 target = 0.095445 restraints weight = 186130.707| |-----------------------------------------------------------------------------| r_work (start): 0.3457 rms_B_bonded: 4.66 r_work (final): 0.3457 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7606 moved from start: 0.1535 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 44932 Z= 0.119 Angle : 0.620 11.834 61226 Z= 0.309 Chirality : 0.044 0.273 7034 Planarity : 0.004 0.077 7612 Dihedral : 11.877 157.210 6969 Min Nonbonded Distance : 2.152 Molprobity Statistics. All-atom Clashscore : 11.79 Ramachandran Plot: Outliers : 0.20 % Allowed : 7.32 % Favored : 92.47 % Rotamer: Outliers : 1.61 % Allowed : 13.61 % Favored : 84.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.08 (0.12), residues: 5407 helix: 0.39 (0.13), residues: 1826 sheet: -0.57 (0.17), residues: 858 loop : -1.54 (0.12), residues: 2723 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG J 91 TYR 0.019 0.001 TYR Y 20 PHE 0.023 0.001 PHE Q 107 TRP 0.031 0.001 TRP A 24 HIS 0.008 0.001 HIS V 57 Details of bonding type rmsd covalent geometry : bond 0.00261 (44924) covalent geometry : angle 0.61974 (61210) SS BOND : bond 0.00102 ( 8) SS BOND : angle 0.66466 ( 16) hydrogen bonds : bond 0.03435 ( 1339) hydrogen bonds : angle 4.66335 ( 3825) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10814 Ramachandran restraints generated. 5407 Oldfield, 0 Emsley, 5407 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10814 Ramachandran restraints generated. 5407 Oldfield, 0 Emsley, 5407 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 549 residues out of total 4590 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 72 poor density : 477 time to evaluate : 1.426 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 31 MET cc_start: 0.4283 (mtt) cc_final: 0.3974 (ttm) REVERT: A 69 LEU cc_start: 0.8564 (tt) cc_final: 0.7933 (mt) REVERT: A 133 TRP cc_start: 0.8011 (t60) cc_final: 0.6662 (t-100) REVERT: C 35 ARG cc_start: 0.7673 (tpt90) cc_final: 0.7321 (mmm160) REVERT: C 75 GLU cc_start: 0.7247 (mp0) cc_final: 0.6864 (mp0) REVERT: C 78 GLU cc_start: 0.6986 (tp30) cc_final: 0.6670 (tp30) REVERT: F 29 ASP cc_start: 0.9148 (m-30) cc_final: 0.8697 (m-30) REVERT: G 46 LYS cc_start: 0.9393 (mppt) cc_final: 0.9025 (mppt) REVERT: G 82 GLU cc_start: 0.8454 (OUTLIER) cc_final: 0.8225 (mp0) REVERT: H 89 ASP cc_start: 0.9555 (m-30) cc_final: 0.9318 (m-30) REVERT: I 23 TYR cc_start: 0.8199 (m-80) cc_final: 0.7665 (m-80) REVERT: I 46 LYS cc_start: 0.9500 (mptt) cc_final: 0.9250 (mmtm) REVERT: J 42 GLU cc_start: 0.8800 (mt-10) cc_final: 0.8513 (mt-10) REVERT: J 45 TYR cc_start: 0.6887 (m-80) cc_final: 0.5991 (m-80) REVERT: J 57 LYS cc_start: 0.8759 (tptp) cc_final: 0.8425 (tptp) REVERT: J 93 LEU cc_start: 0.9001 (pp) cc_final: 0.8641 (mm) REVERT: J 106 ASN cc_start: 0.7779 (t0) cc_final: 0.7519 (t0) REVERT: K 154 GLU cc_start: 0.8551 (mt-10) cc_final: 0.8334 (tp30) REVERT: K 236 GLU cc_start: 0.8513 (OUTLIER) cc_final: 0.8303 (pm20) REVERT: N 19 GLN cc_start: 0.7666 (OUTLIER) cc_final: 0.7057 (mp10) REVERT: N 28 GLU cc_start: 0.8486 (pm20) cc_final: 0.7681 (pm20) REVERT: N 54 MET cc_start: 0.8973 (tpp) cc_final: 0.8553 (tpp) REVERT: O 1 MET cc_start: 0.8306 (mmm) cc_final: 0.7721 (tpp) REVERT: O 183 MET cc_start: 0.6821 (pmm) cc_final: 0.6590 (pmm) REVERT: P 28 GLU cc_start: 0.8545 (pm20) cc_final: 0.8158 (pm20) REVERT: Q 84 HIS cc_start: 0.4539 (p-80) cc_final: 0.3445 (p-80) REVERT: Q 90 TYR cc_start: 0.8926 (t80) cc_final: 0.8562 (t80) REVERT: Q 116 HIS cc_start: 0.8302 (t-90) cc_final: 0.7995 (t70) REVERT: Q 117 HIS cc_start: 0.6447 (m-70) cc_final: 0.5988 (m-70) REVERT: Q 122 MET cc_start: 0.6528 (ppp) cc_final: 0.5882 (ppp) REVERT: Q 145 PHE cc_start: 0.8756 (t80) cc_final: 0.8086 (t80) REVERT: R 1 MET cc_start: 0.6229 (mpp) cc_final: 0.5897 (mpp) REVERT: R 264 GLU cc_start: 0.8830 (tp30) cc_final: 0.8413 (tp30) REVERT: R 309 TYR cc_start: 0.8625 (t80) cc_final: 0.8213 (t80) REVERT: S 109 MET cc_start: 0.7304 (mmm) cc_final: 0.6500 (mmm) REVERT: T 17 ASN cc_start: 0.6348 (t0) cc_final: 0.5752 (t0) REVERT: T 19 GLN cc_start: 0.7461 (tp-100) cc_final: 0.7227 (tp-100) REVERT: T 54 MET cc_start: 0.7882 (mmp) cc_final: 0.7193 (mmp) REVERT: T 58 TRP cc_start: 0.6713 (m-90) cc_final: 0.6206 (m100) REVERT: T 117 ASP cc_start: 0.8424 (p0) cc_final: 0.8062 (p0) REVERT: V 5 ILE cc_start: 0.9598 (OUTLIER) cc_final: 0.9175 (tp) REVERT: V 14 HIS cc_start: 0.7676 (p-80) cc_final: 0.7377 (p-80) REVERT: V 236 GLU cc_start: 0.8990 (OUTLIER) cc_final: 0.8727 (mm-30) REVERT: V 245 MET cc_start: 0.8469 (mmm) cc_final: 0.8182 (mmm) REVERT: V 286 TYR cc_start: 0.8042 (p90) cc_final: 0.7746 (p90) REVERT: V 307 PHE cc_start: 0.8140 (m-80) cc_final: 0.7611 (m-80) REVERT: W 229 ASN cc_start: 0.8603 (m-40) cc_final: 0.8234 (p0) REVERT: W 295 LYS cc_start: 0.8796 (ptmm) cc_final: 0.8052 (mttt) REVERT: Y 65 MET cc_start: 0.9142 (ttt) cc_final: 0.8317 (mtp) REVERT: Y 68 LEU cc_start: 0.8455 (tt) cc_final: 0.7888 (mt) REVERT: Y 222 ARG cc_start: 0.7979 (tpp-160) cc_final: 0.7413 (tpp80) outliers start: 72 outliers final: 34 residues processed: 522 average time/residue: 0.2546 time to fit residues: 222.3242 Evaluate side-chains 466 residues out of total 4590 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 39 poor density : 427 time to evaluate : 1.508 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 183 LEU Chi-restraints excluded: chain C residue 12 LEU Chi-restraints excluded: chain C residue 77 LEU Chi-restraints excluded: chain G residue 82 GLU Chi-restraints excluded: chain G residue 97 LEU Chi-restraints excluded: chain K residue 236 GLU Chi-restraints excluded: chain L residue 32 THR Chi-restraints excluded: chain L residue 263 VAL Chi-restraints excluded: chain N residue 19 GLN Chi-restraints excluded: chain N residue 215 PHE Chi-restraints excluded: chain P residue 5 ILE Chi-restraints excluded: chain P residue 54 MET Chi-restraints excluded: chain P residue 279 VAL Chi-restraints excluded: chain Q residue 29 TYR Chi-restraints excluded: chain Q residue 178 VAL Chi-restraints excluded: chain R residue 198 ILE Chi-restraints excluded: chain R residue 336 VAL Chi-restraints excluded: chain S residue 22 VAL Chi-restraints excluded: chain S residue 87 ASN Chi-restraints excluded: chain S residue 157 TRP Chi-restraints excluded: chain T residue 269 ILE Chi-restraints excluded: chain T residue 312 ASP Chi-restraints excluded: chain T residue 328 LEU Chi-restraints excluded: chain T residue 334 LYS Chi-restraints excluded: chain V residue 5 ILE Chi-restraints excluded: chain V residue 61 VAL Chi-restraints excluded: chain V residue 63 PHE Chi-restraints excluded: chain V residue 76 LEU Chi-restraints excluded: chain V residue 94 THR Chi-restraints excluded: chain V residue 124 LEU Chi-restraints excluded: chain V residue 236 GLU Chi-restraints excluded: chain V residue 311 VAL Chi-restraints excluded: chain V residue 333 VAL Chi-restraints excluded: chain W residue 34 VAL Chi-restraints excluded: chain W residue 300 LEU Chi-restraints excluded: chain W residue 328 LEU Chi-restraints excluded: chain Y residue 54 PHE Chi-restraints excluded: chain Y residue 56 HIS Chi-restraints excluded: chain Y residue 305 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 539 random chunks: chunk 85 optimal weight: 0.8980 chunk 408 optimal weight: 0.8980 chunk 106 optimal weight: 1.9990 chunk 388 optimal weight: 20.0000 chunk 277 optimal weight: 4.9990 chunk 56 optimal weight: 3.9990 chunk 92 optimal weight: 0.9990 chunk 176 optimal weight: 8.9990 chunk 530 optimal weight: 7.9990 chunk 138 optimal weight: 10.0000 chunk 191 optimal weight: 0.4980 overall best weight: 1.0584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 159 GLN ** A 407 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 37 GLN ** K 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 223 ASN K 290 ASN M 17 ASN ** Q 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 87 ASN T 14 HIS ** T 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 331 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 331 ASN W 40 ASN ** W 296 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4164 r_free = 0.4164 target = 0.124184 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 61)----------------| | r_work = 0.3574 r_free = 0.3574 target = 0.094885 restraints weight = 186805.681| |-----------------------------------------------------------------------------| r_work (start): 0.3445 rms_B_bonded: 4.64 r_work (final): 0.3445 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7620 moved from start: 0.1801 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 44932 Z= 0.122 Angle : 0.608 10.617 61226 Z= 0.305 Chirality : 0.044 0.269 7034 Planarity : 0.004 0.063 7612 Dihedral : 11.832 157.055 6969 Min Nonbonded Distance : 2.136 Molprobity Statistics. All-atom Clashscore : 11.60 Ramachandran Plot: Outliers : 0.20 % Allowed : 7.58 % Favored : 92.21 % Rotamer: Outliers : 1.84 % Allowed : 15.18 % Favored : 82.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.04 (0.12), residues: 5407 helix: 0.42 (0.13), residues: 1831 sheet: -0.51 (0.18), residues: 841 loop : -1.53 (0.12), residues: 2735 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG O 155 TYR 0.024 0.001 TYR Y 20 PHE 0.025 0.001 PHE Q 155 TRP 0.038 0.001 TRP A 24 HIS 0.007 0.001 HIS V 57 Details of bonding type rmsd covalent geometry : bond 0.00270 (44924) covalent geometry : angle 0.60849 (61210) SS BOND : bond 0.00100 ( 8) SS BOND : angle 0.60242 ( 16) hydrogen bonds : bond 0.03203 ( 1339) hydrogen bonds : angle 4.57547 ( 3825) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10814 Ramachandran restraints generated. 5407 Oldfield, 0 Emsley, 5407 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10814 Ramachandran restraints generated. 5407 Oldfield, 0 Emsley, 5407 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 537 residues out of total 4590 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 82 poor density : 455 time to evaluate : 1.596 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 31 MET cc_start: 0.4311 (mtt) cc_final: 0.3991 (ttm) REVERT: A 69 LEU cc_start: 0.8693 (tt) cc_final: 0.8019 (mt) REVERT: A 127 TRP cc_start: 0.6557 (m-10) cc_final: 0.6112 (m100) REVERT: A 133 TRP cc_start: 0.8131 (t60) cc_final: 0.6735 (t-100) REVERT: A 159 GLN cc_start: 0.5074 (OUTLIER) cc_final: 0.4871 (mp10) REVERT: C 10 ARG cc_start: 0.6540 (mmp-170) cc_final: 0.6226 (mmm160) REVERT: C 35 ARG cc_start: 0.7713 (tpt90) cc_final: 0.7283 (mmm160) REVERT: C 78 GLU cc_start: 0.6978 (tp30) cc_final: 0.6663 (tp30) REVERT: F 29 ASP cc_start: 0.9145 (m-30) cc_final: 0.8733 (m-30) REVERT: F 92 LYS cc_start: 0.8948 (mmtt) cc_final: 0.8669 (mmtt) REVERT: G 46 LYS cc_start: 0.9374 (mppt) cc_final: 0.8950 (mppt) REVERT: G 82 GLU cc_start: 0.8353 (OUTLIER) cc_final: 0.8068 (mp0) REVERT: H 29 ASP cc_start: 0.8505 (m-30) cc_final: 0.8282 (m-30) REVERT: H 83 GLN cc_start: 0.8799 (OUTLIER) cc_final: 0.7961 (pm20) REVERT: I 23 TYR cc_start: 0.8166 (m-80) cc_final: 0.7635 (m-80) REVERT: I 46 LYS cc_start: 0.9516 (mptt) cc_final: 0.9016 (mmtm) REVERT: J 36 THR cc_start: 0.6759 (OUTLIER) cc_final: 0.6549 (m) REVERT: J 42 GLU cc_start: 0.8859 (mt-10) cc_final: 0.8557 (mt-10) REVERT: J 45 TYR cc_start: 0.6841 (m-80) cc_final: 0.5946 (m-80) REVERT: J 57 LYS cc_start: 0.8777 (tptp) cc_final: 0.8413 (tptp) REVERT: J 106 ASN cc_start: 0.7803 (t0) cc_final: 0.7550 (t0) REVERT: K 154 GLU cc_start: 0.8570 (mt-10) cc_final: 0.8270 (tp30) REVERT: K 236 GLU cc_start: 0.8555 (pm20) cc_final: 0.8350 (pm20) REVERT: L 165 VAL cc_start: 0.7654 (OUTLIER) cc_final: 0.7372 (p) REVERT: M 236 GLU cc_start: 0.8578 (OUTLIER) cc_final: 0.8336 (mp0) REVERT: N 19 GLN cc_start: 0.7499 (OUTLIER) cc_final: 0.7021 (mp10) REVERT: N 25 ASN cc_start: 0.8186 (OUTLIER) cc_final: 0.7901 (p0) REVERT: N 28 GLU cc_start: 0.8488 (pm20) cc_final: 0.7723 (pm20) REVERT: N 245 MET cc_start: 0.8935 (mmp) cc_final: 0.8254 (mmm) REVERT: O 183 MET cc_start: 0.6851 (pmm) cc_final: 0.6618 (pmm) REVERT: O 334 LYS cc_start: 0.9196 (OUTLIER) cc_final: 0.8984 (mtmm) REVERT: P 28 GLU cc_start: 0.8711 (pm20) cc_final: 0.8261 (pm20) REVERT: Q 84 HIS cc_start: 0.4837 (p-80) cc_final: 0.4453 (p-80) REVERT: Q 90 TYR cc_start: 0.8932 (t80) cc_final: 0.8534 (t80) REVERT: Q 116 HIS cc_start: 0.8305 (t-90) cc_final: 0.7974 (t70) REVERT: Q 122 MET cc_start: 0.6320 (ppp) cc_final: 0.5786 (ppp) REVERT: Q 145 PHE cc_start: 0.8767 (t80) cc_final: 0.8112 (t80) REVERT: R 1 MET cc_start: 0.6310 (mpp) cc_final: 0.6013 (mpp) REVERT: R 264 GLU cc_start: 0.8842 (tp30) cc_final: 0.8465 (tp30) REVERT: R 309 TYR cc_start: 0.8498 (t80) cc_final: 0.8257 (t80) REVERT: S 109 MET cc_start: 0.7331 (mmm) cc_final: 0.6556 (mmm) REVERT: T 17 ASN cc_start: 0.6465 (t0) cc_final: 0.5821 (t0) REVERT: T 54 MET cc_start: 0.7934 (mmp) cc_final: 0.7281 (mmp) REVERT: T 58 TRP cc_start: 0.6760 (m-90) cc_final: 0.5903 (m100) REVERT: T 117 ASP cc_start: 0.8448 (p0) cc_final: 0.8124 (p0) REVERT: T 119 ASP cc_start: 0.8218 (t0) cc_final: 0.7982 (t70) REVERT: T 265 GLU cc_start: 0.7714 (OUTLIER) cc_final: 0.7269 (pm20) REVERT: T 286 TYR cc_start: 0.8465 (p90) cc_final: 0.8113 (p90) REVERT: V 5 ILE cc_start: 0.9516 (OUTLIER) cc_final: 0.9098 (tp) REVERT: V 14 HIS cc_start: 0.7710 (p-80) cc_final: 0.7374 (p-80) REVERT: V 68 LYS cc_start: 0.8152 (pttt) cc_final: 0.7794 (pmtt) REVERT: V 235 ILE cc_start: 0.9340 (mm) cc_final: 0.8869 (pt) REVERT: V 236 GLU cc_start: 0.8995 (OUTLIER) cc_final: 0.8452 (mm-30) REVERT: V 245 MET cc_start: 0.8377 (mmm) cc_final: 0.8060 (mmm) REVERT: V 286 TYR cc_start: 0.8364 (p90) cc_final: 0.8001 (p90) REVERT: V 307 PHE cc_start: 0.8252 (m-80) cc_final: 0.7745 (m-80) REVERT: W 229 ASN cc_start: 0.8578 (m-40) cc_final: 0.8234 (p0) REVERT: W 295 LYS cc_start: 0.8735 (ptmm) cc_final: 0.8141 (ptpt) REVERT: Y 68 LEU cc_start: 0.8595 (tt) cc_final: 0.7997 (mt) REVERT: Y 111 MET cc_start: 0.7922 (mmp) cc_final: 0.7715 (mmp) outliers start: 82 outliers final: 43 residues processed: 510 average time/residue: 0.2541 time to fit residues: 216.7231 Evaluate side-chains 488 residues out of total 4590 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 55 poor density : 433 time to evaluate : 1.661 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 159 GLN Chi-restraints excluded: chain A residue 183 LEU Chi-restraints excluded: chain C residue 12 LEU Chi-restraints excluded: chain C residue 28 VAL Chi-restraints excluded: chain C residue 77 LEU Chi-restraints excluded: chain G residue 82 GLU Chi-restraints excluded: chain G residue 97 LEU Chi-restraints excluded: chain H residue 44 VAL Chi-restraints excluded: chain H residue 83 GLN Chi-restraints excluded: chain J residue 36 THR Chi-restraints excluded: chain K residue 47 VAL Chi-restraints excluded: chain K residue 278 LEU Chi-restraints excluded: chain L residue 32 THR Chi-restraints excluded: chain L residue 165 VAL Chi-restraints excluded: chain M residue 236 GLU Chi-restraints excluded: chain N residue 19 GLN Chi-restraints excluded: chain N residue 25 ASN Chi-restraints excluded: chain N residue 215 PHE Chi-restraints excluded: chain O residue 198 ILE Chi-restraints excluded: chain O residue 306 VAL Chi-restraints excluded: chain O residue 334 LYS Chi-restraints excluded: chain P residue 5 ILE Chi-restraints excluded: chain P residue 54 MET Chi-restraints excluded: chain P residue 279 VAL Chi-restraints excluded: chain P residue 325 VAL Chi-restraints excluded: chain Q residue 29 TYR Chi-restraints excluded: chain Q residue 60 HIS Chi-restraints excluded: chain Q residue 178 VAL Chi-restraints excluded: chain R residue 198 ILE Chi-restraints excluded: chain R residue 336 VAL Chi-restraints excluded: chain S residue 22 VAL Chi-restraints excluded: chain S residue 157 TRP Chi-restraints excluded: chain T residue 45 VAL Chi-restraints excluded: chain T residue 265 GLU Chi-restraints excluded: chain T residue 269 ILE Chi-restraints excluded: chain T residue 312 ASP Chi-restraints excluded: chain T residue 328 LEU Chi-restraints excluded: chain V residue 5 ILE Chi-restraints excluded: chain V residue 61 VAL Chi-restraints excluded: chain V residue 63 PHE Chi-restraints excluded: chain V residue 76 LEU Chi-restraints excluded: chain V residue 94 THR Chi-restraints excluded: chain V residue 124 LEU Chi-restraints excluded: chain V residue 183 MET Chi-restraints excluded: chain V residue 199 VAL Chi-restraints excluded: chain V residue 236 GLU Chi-restraints excluded: chain V residue 266 LEU Chi-restraints excluded: chain V residue 333 VAL Chi-restraints excluded: chain W residue 34 VAL Chi-restraints excluded: chain W residue 300 LEU Chi-restraints excluded: chain W residue 328 LEU Chi-restraints excluded: chain Y residue 17 TYR Chi-restraints excluded: chain Y residue 54 PHE Chi-restraints excluded: chain Y residue 56 HIS Chi-restraints excluded: chain Y residue 305 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 539 random chunks: chunk 461 optimal weight: 20.0000 chunk 61 optimal weight: 8.9990 chunk 80 optimal weight: 5.9990 chunk 360 optimal weight: 7.9990 chunk 310 optimal weight: 7.9990 chunk 8 optimal weight: 6.9990 chunk 281 optimal weight: 5.9990 chunk 187 optimal weight: 0.8980 chunk 260 optimal weight: 1.9990 chunk 108 optimal weight: 2.9990 chunk 456 optimal weight: 8.9990 overall best weight: 3.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 344 GLN ** A 407 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 83 GLN ** K 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 162 HIS N 162 HIS P 53 ASN ** Q 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 87 ASN ** T 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 296 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4087 r_free = 0.4087 target = 0.120439 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 65)----------------| | r_work = 0.3447 r_free = 0.3447 target = 0.090402 restraints weight = 186667.766| |-----------------------------------------------------------------------------| r_work (start): 0.3318 rms_B_bonded: 4.53 r_work (final): 0.3318 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7749 moved from start: 0.2572 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.080 44932 Z= 0.247 Angle : 0.701 10.789 61226 Z= 0.359 Chirality : 0.047 0.266 7034 Planarity : 0.005 0.072 7612 Dihedral : 11.924 156.027 6969 Min Nonbonded Distance : 2.034 Molprobity Statistics. All-atom Clashscore : 14.81 Ramachandran Plot: Outliers : 0.20 % Allowed : 8.60 % Favored : 91.20 % Rotamer: Outliers : 2.73 % Allowed : 16.16 % Favored : 81.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.17 (0.11), residues: 5407 helix: 0.31 (0.13), residues: 1847 sheet: -0.53 (0.18), residues: 775 loop : -1.62 (0.11), residues: 2785 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.001 ARG V 87 TYR 0.023 0.002 TYR Y 20 PHE 0.033 0.002 PHE Q 155 TRP 0.051 0.002 TRP A 24 HIS 0.007 0.002 HIS Q 116 Details of bonding type rmsd covalent geometry : bond 0.00553 (44924) covalent geometry : angle 0.70085 (61210) SS BOND : bond 0.00196 ( 8) SS BOND : angle 0.91141 ( 16) hydrogen bonds : bond 0.03702 ( 1339) hydrogen bonds : angle 4.68210 ( 3825) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10814 Ramachandran restraints generated. 5407 Oldfield, 0 Emsley, 5407 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10814 Ramachandran restraints generated. 5407 Oldfield, 0 Emsley, 5407 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 567 residues out of total 4590 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 122 poor density : 445 time to evaluate : 1.658 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 31 MET cc_start: 0.4346 (mtt) cc_final: 0.3981 (ttm) REVERT: A 133 TRP cc_start: 0.8267 (t60) cc_final: 0.7920 (t60) REVERT: C 78 GLU cc_start: 0.7015 (tp30) cc_final: 0.6692 (tp30) REVERT: E 91 ARG cc_start: 0.6385 (mmm160) cc_final: 0.6033 (mmm160) REVERT: F 29 ASP cc_start: 0.9114 (m-30) cc_final: 0.8744 (m-30) REVERT: G 46 LYS cc_start: 0.9432 (mppt) cc_final: 0.8992 (mppt) REVERT: G 80 LYS cc_start: 0.9197 (pptt) cc_final: 0.8967 (pptt) REVERT: G 82 GLU cc_start: 0.8375 (OUTLIER) cc_final: 0.7975 (mp0) REVERT: H 29 ASP cc_start: 0.8501 (m-30) cc_final: 0.8282 (m-30) REVERT: H 83 GLN cc_start: 0.8662 (OUTLIER) cc_final: 0.8116 (pm20) REVERT: I 23 TYR cc_start: 0.8362 (m-80) cc_final: 0.7852 (m-80) REVERT: I 46 LYS cc_start: 0.9559 (mptt) cc_final: 0.9069 (mmtm) REVERT: J 36 THR cc_start: 0.6165 (OUTLIER) cc_final: 0.5893 (m) REVERT: J 57 LYS cc_start: 0.8827 (tptp) cc_final: 0.8473 (tptp) REVERT: J 106 ASN cc_start: 0.7675 (t0) cc_final: 0.7320 (t0) REVERT: J 107 ASN cc_start: 0.7639 (p0) cc_final: 0.7413 (p0) REVERT: K 154 GLU cc_start: 0.8528 (mt-10) cc_final: 0.8250 (tp30) REVERT: K 236 GLU cc_start: 0.8493 (OUTLIER) cc_final: 0.8200 (pp20) REVERT: K 326 GLU cc_start: 0.8118 (OUTLIER) cc_final: 0.7897 (pp20) REVERT: L 32 THR cc_start: 0.9352 (OUTLIER) cc_final: 0.9144 (p) REVERT: L 165 VAL cc_start: 0.7679 (OUTLIER) cc_final: 0.7426 (p) REVERT: M 1 MET cc_start: 0.6895 (tpp) cc_final: 0.6422 (tpp) REVERT: M 335 MET cc_start: 0.8808 (ppp) cc_final: 0.7829 (ppp) REVERT: N 54 MET cc_start: 0.9376 (tpp) cc_final: 0.9121 (tpp) REVERT: N 245 MET cc_start: 0.9093 (mmp) cc_final: 0.8571 (mmm) REVERT: O 1 MET cc_start: 0.8325 (mmm) cc_final: 0.7789 (tpp) REVERT: O 183 MET cc_start: 0.7587 (pmm) cc_final: 0.7295 (pmm) REVERT: P 28 GLU cc_start: 0.8768 (pm20) cc_final: 0.8394 (pm20) REVERT: P 164 ARG cc_start: 0.7797 (OUTLIER) cc_final: 0.7260 (ptm-80) REVERT: Q 84 HIS cc_start: 0.4620 (p-80) cc_final: 0.3776 (p-80) REVERT: Q 90 TYR cc_start: 0.8901 (t80) cc_final: 0.8429 (t80) REVERT: Q 116 HIS cc_start: 0.8340 (t-90) cc_final: 0.7955 (t70) REVERT: Q 117 HIS cc_start: 0.6448 (m-70) cc_final: 0.6145 (m-70) REVERT: Q 122 MET cc_start: 0.6370 (ppp) cc_final: 0.5663 (ppp) REVERT: Q 145 PHE cc_start: 0.8731 (t80) cc_final: 0.8116 (t80) REVERT: R 1 MET cc_start: 0.6654 (mpp) cc_final: 0.5909 (mpp) REVERT: R 264 GLU cc_start: 0.8808 (tp30) cc_final: 0.8537 (tp30) REVERT: S 84 LEU cc_start: 0.9307 (OUTLIER) cc_final: 0.9023 (mt) REVERT: S 109 MET cc_start: 0.7389 (mmm) cc_final: 0.6698 (mmm) REVERT: T 58 TRP cc_start: 0.7041 (m-90) cc_final: 0.6193 (m100) REVERT: T 117 ASP cc_start: 0.8496 (p0) cc_final: 0.8292 (p0) REVERT: T 249 TYR cc_start: 0.8064 (OUTLIER) cc_final: 0.7396 (m-80) REVERT: V 14 HIS cc_start: 0.7746 (p-80) cc_final: 0.7361 (p-80) REVERT: V 16 LEU cc_start: 0.6328 (mp) cc_final: 0.6095 (mt) REVERT: V 235 ILE cc_start: 0.9359 (mm) cc_final: 0.9141 (mm) REVERT: V 236 GLU cc_start: 0.9032 (OUTLIER) cc_final: 0.8766 (mm-30) REVERT: V 245 MET cc_start: 0.8695 (mmm) cc_final: 0.8351 (mmm) REVERT: V 286 TYR cc_start: 0.8470 (p90) cc_final: 0.8058 (p90) REVERT: V 307 PHE cc_start: 0.8242 (m-80) cc_final: 0.7727 (m-80) REVERT: W 229 ASN cc_start: 0.8515 (m-40) cc_final: 0.8242 (p0) REVERT: W 246 LEU cc_start: 0.8583 (OUTLIER) cc_final: 0.8347 (mm) REVERT: W 290 ASN cc_start: 0.7590 (m-40) cc_final: 0.7226 (m-40) REVERT: W 295 LYS cc_start: 0.8765 (ptmm) cc_final: 0.8182 (ptpt) REVERT: Y 7 THR cc_start: 0.6010 (OUTLIER) cc_final: 0.5420 (p) REVERT: Y 65 MET cc_start: 0.9199 (ttt) cc_final: 0.8778 (mmm) REVERT: Y 222 ARG cc_start: 0.8127 (tpp-160) cc_final: 0.7510 (tpp80) REVERT: Y 271 MET cc_start: 0.5576 (ptt) cc_final: 0.4866 (ppp) REVERT: Y 307 ILE cc_start: 0.7623 (mm) cc_final: 0.7008 (tt) outliers start: 122 outliers final: 70 residues processed: 529 average time/residue: 0.2597 time to fit residues: 230.1484 Evaluate side-chains 500 residues out of total 4590 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 83 poor density : 417 time to evaluate : 1.622 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 41 VAL Chi-restraints excluded: chain A residue 53 MET Chi-restraints excluded: chain A residue 183 LEU Chi-restraints excluded: chain A residue 197 ILE Chi-restraints excluded: chain A residue 283 LEU Chi-restraints excluded: chain C residue 28 VAL Chi-restraints excluded: chain C residue 73 ASP Chi-restraints excluded: chain C residue 77 LEU Chi-restraints excluded: chain E residue 16 VAL Chi-restraints excluded: chain F residue 8 ILE Chi-restraints excluded: chain F residue 19 THR Chi-restraints excluded: chain G residue 82 GLU Chi-restraints excluded: chain G residue 97 LEU Chi-restraints excluded: chain H residue 44 VAL Chi-restraints excluded: chain H residue 83 GLN Chi-restraints excluded: chain I residue 99 LEU Chi-restraints excluded: chain J residue 36 THR Chi-restraints excluded: chain J residue 53 LYS Chi-restraints excluded: chain K residue 47 VAL Chi-restraints excluded: chain K residue 88 PHE Chi-restraints excluded: chain K residue 236 GLU Chi-restraints excluded: chain K residue 278 LEU Chi-restraints excluded: chain K residue 326 GLU Chi-restraints excluded: chain L residue 32 THR Chi-restraints excluded: chain L residue 165 VAL Chi-restraints excluded: chain L residue 261 PHE Chi-restraints excluded: chain L residue 263 VAL Chi-restraints excluded: chain L residue 325 VAL Chi-restraints excluded: chain L residue 329 VAL Chi-restraints excluded: chain M residue 236 GLU Chi-restraints excluded: chain N residue 19 GLN Chi-restraints excluded: chain N residue 25 ASN Chi-restraints excluded: chain N residue 151 VAL Chi-restraints excluded: chain N residue 199 VAL Chi-restraints excluded: chain N residue 215 PHE Chi-restraints excluded: chain O residue 185 PHE Chi-restraints excluded: chain O residue 198 ILE Chi-restraints excluded: chain O residue 202 LEU Chi-restraints excluded: chain O residue 306 VAL Chi-restraints excluded: chain P residue 3 VAL Chi-restraints excluded: chain P residue 5 ILE Chi-restraints excluded: chain P residue 54 MET Chi-restraints excluded: chain P residue 164 ARG Chi-restraints excluded: chain P residue 199 VAL Chi-restraints excluded: chain P residue 279 VAL Chi-restraints excluded: chain P residue 325 VAL Chi-restraints excluded: chain Q residue 29 TYR Chi-restraints excluded: chain Q residue 38 LYS Chi-restraints excluded: chain Q residue 178 VAL Chi-restraints excluded: chain R residue 198 ILE Chi-restraints excluded: chain R residue 336 VAL Chi-restraints excluded: chain S residue 22 VAL Chi-restraints excluded: chain S residue 84 LEU Chi-restraints excluded: chain S residue 157 TRP Chi-restraints excluded: chain S residue 161 VAL Chi-restraints excluded: chain T residue 5 ILE Chi-restraints excluded: chain T residue 45 VAL Chi-restraints excluded: chain T residue 249 TYR Chi-restraints excluded: chain T residue 279 VAL Chi-restraints excluded: chain T residue 312 ASP Chi-restraints excluded: chain T residue 328 LEU Chi-restraints excluded: chain V residue 61 VAL Chi-restraints excluded: chain V residue 63 PHE Chi-restraints excluded: chain V residue 76 LEU Chi-restraints excluded: chain V residue 94 THR Chi-restraints excluded: chain V residue 124 LEU Chi-restraints excluded: chain V residue 183 MET Chi-restraints excluded: chain V residue 199 VAL Chi-restraints excluded: chain V residue 236 GLU Chi-restraints excluded: chain V residue 260 VAL Chi-restraints excluded: chain V residue 263 VAL Chi-restraints excluded: chain V residue 325 VAL Chi-restraints excluded: chain V residue 333 VAL Chi-restraints excluded: chain W residue 34 VAL Chi-restraints excluded: chain W residue 45 VAL Chi-restraints excluded: chain W residue 76 LEU Chi-restraints excluded: chain W residue 246 LEU Chi-restraints excluded: chain W residue 328 LEU Chi-restraints excluded: chain Y residue 7 THR Chi-restraints excluded: chain Y residue 56 HIS Chi-restraints excluded: chain Y residue 186 ILE Chi-restraints excluded: chain Y residue 297 THR Chi-restraints excluded: chain Y residue 305 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 539 random chunks: chunk 309 optimal weight: 5.9990 chunk 341 optimal weight: 30.0000 chunk 57 optimal weight: 9.9990 chunk 364 optimal weight: 20.0000 chunk 397 optimal weight: 9.9990 chunk 130 optimal weight: 0.9990 chunk 370 optimal weight: 2.9990 chunk 391 optimal weight: 8.9990 chunk 448 optimal weight: 8.9990 chunk 3 optimal weight: 20.0000 chunk 244 optimal weight: 6.9990 overall best weight: 5.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 407 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 37 GLN ** G 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 37 GLN ** K 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 53 ASN O 182 GLN ** Q 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 182 GLN S 87 ASN ** T 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 296 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4036 r_free = 0.4036 target = 0.117160 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 68)----------------| | r_work = 0.3378 r_free = 0.3378 target = 0.086853 restraints weight = 186130.450| |-----------------------------------------------------------------------------| r_work (start): 0.3268 rms_B_bonded: 4.48 r_work (final): 0.3268 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7823 moved from start: 0.3444 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.093 44932 Z= 0.337 Angle : 0.782 13.302 61226 Z= 0.402 Chirality : 0.049 0.319 7034 Planarity : 0.005 0.078 7612 Dihedral : 12.143 157.819 6969 Min Nonbonded Distance : 1.979 Molprobity Statistics. All-atom Clashscore : 17.07 Ramachandran Plot: Outliers : 0.22 % Allowed : 9.19 % Favored : 90.59 % Rotamer: Outliers : 2.96 % Allowed : 18.00 % Favored : 79.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.54 (0.11), residues: 5407 helix: 0.02 (0.12), residues: 1840 sheet: -1.04 (0.17), residues: 822 loop : -1.76 (0.11), residues: 2745 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.001 ARG Q 80 TYR 0.030 0.002 TYR Y 20 PHE 0.035 0.003 PHE Q 82 TRP 0.030 0.003 TRP T 58 HIS 0.013 0.002 HIS L 162 Details of bonding type rmsd covalent geometry : bond 0.00750 (44924) covalent geometry : angle 0.78167 (61210) SS BOND : bond 0.01562 ( 8) SS BOND : angle 0.97859 ( 16) hydrogen bonds : bond 0.03999 ( 1339) hydrogen bonds : angle 4.97940 ( 3825) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10814 Ramachandran restraints generated. 5407 Oldfield, 0 Emsley, 5407 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10814 Ramachandran restraints generated. 5407 Oldfield, 0 Emsley, 5407 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 557 residues out of total 4590 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 132 poor density : 425 time to evaluate : 1.653 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 31 MET cc_start: 0.4404 (mtt) cc_final: 0.4019 (ttm) REVERT: A 133 TRP cc_start: 0.8410 (t60) cc_final: 0.6712 (t-100) REVERT: A 209 MET cc_start: 0.7583 (ptt) cc_final: 0.7193 (ppp) REVERT: A 339 LEU cc_start: 0.6936 (mm) cc_final: 0.6176 (tt) REVERT: C 49 ARG cc_start: 0.7789 (mtt180) cc_final: 0.7527 (mtt180) REVERT: C 75 GLU cc_start: 0.7024 (mp0) cc_final: 0.6587 (mp0) REVERT: F 29 ASP cc_start: 0.9105 (m-30) cc_final: 0.8737 (m-30) REVERT: G 46 LYS cc_start: 0.9443 (mppt) cc_final: 0.9084 (mppt) REVERT: H 83 GLN cc_start: 0.8285 (OUTLIER) cc_final: 0.7613 (pm20) REVERT: I 23 TYR cc_start: 0.8377 (m-80) cc_final: 0.8063 (m-80) REVERT: I 46 LYS cc_start: 0.9590 (mptt) cc_final: 0.9117 (mmtm) REVERT: J 36 THR cc_start: 0.6148 (OUTLIER) cc_final: 0.5921 (m) REVERT: J 45 TYR cc_start: 0.7016 (m-80) cc_final: 0.5965 (m-80) REVERT: J 106 ASN cc_start: 0.7855 (t0) cc_final: 0.7536 (t0) REVERT: J 107 ASN cc_start: 0.7848 (p0) cc_final: 0.7500 (p0) REVERT: K 154 GLU cc_start: 0.8566 (mt-10) cc_final: 0.8253 (tp30) REVERT: L 158 THR cc_start: 0.9128 (OUTLIER) cc_final: 0.8895 (p) REVERT: L 165 VAL cc_start: 0.7648 (OUTLIER) cc_final: 0.7439 (p) REVERT: N 54 MET cc_start: 0.9284 (tpp) cc_final: 0.9022 (tpp) REVERT: N 156 LEU cc_start: 0.8553 (OUTLIER) cc_final: 0.8346 (pp) REVERT: N 245 MET cc_start: 0.9049 (mmp) cc_final: 0.8592 (mmm) REVERT: O 1 MET cc_start: 0.8309 (mmm) cc_final: 0.7833 (tpp) REVERT: O 183 MET cc_start: 0.7928 (pmm) cc_final: 0.7551 (pmm) REVERT: P 164 ARG cc_start: 0.7739 (OUTLIER) cc_final: 0.7439 (ptm-80) REVERT: Q 53 MET cc_start: 0.5710 (mmm) cc_final: 0.5492 (mmm) REVERT: Q 83 ARG cc_start: 0.8060 (mmm160) cc_final: 0.7740 (mmm160) REVERT: Q 84 HIS cc_start: 0.5261 (p-80) cc_final: 0.4862 (p-80) REVERT: Q 90 TYR cc_start: 0.8814 (t80) cc_final: 0.8320 (t80) REVERT: Q 114 MET cc_start: 0.8774 (ppp) cc_final: 0.8469 (ppp) REVERT: Q 115 MET cc_start: 0.8872 (mmm) cc_final: 0.8406 (mmm) REVERT: Q 116 HIS cc_start: 0.8462 (t-90) cc_final: 0.8101 (t70) REVERT: Q 122 MET cc_start: 0.6592 (ppp) cc_final: 0.5904 (ppp) REVERT: Q 145 PHE cc_start: 0.8471 (t80) cc_final: 0.7935 (t80) REVERT: R 264 GLU cc_start: 0.8838 (tp30) cc_final: 0.8466 (tp30) REVERT: S 84 LEU cc_start: 0.9336 (OUTLIER) cc_final: 0.9076 (mt) REVERT: S 109 MET cc_start: 0.7480 (mmm) cc_final: 0.7117 (mmm) REVERT: T 58 TRP cc_start: 0.7224 (m-90) cc_final: 0.6598 (m100) REVERT: T 249 TYR cc_start: 0.8325 (OUTLIER) cc_final: 0.7508 (m-80) REVERT: T 265 GLU cc_start: 0.8011 (OUTLIER) cc_final: 0.7277 (pm20) REVERT: V 68 LYS cc_start: 0.8120 (pttt) cc_final: 0.7741 (pttt) REVERT: V 235 ILE cc_start: 0.9390 (mm) cc_final: 0.9169 (mm) REVERT: V 236 GLU cc_start: 0.9053 (OUTLIER) cc_final: 0.8786 (mm-30) REVERT: V 245 MET cc_start: 0.8766 (mmm) cc_final: 0.8454 (mmm) REVERT: V 286 TYR cc_start: 0.8558 (p90) cc_final: 0.7910 (p90) REVERT: W 60 PHE cc_start: 0.6449 (OUTLIER) cc_final: 0.6011 (m-10) REVERT: W 229 ASN cc_start: 0.8580 (m-40) cc_final: 0.8172 (p0) REVERT: W 236 GLU cc_start: 0.8511 (mp0) cc_final: 0.8103 (mm-30) REVERT: W 290 ASN cc_start: 0.7894 (m-40) cc_final: 0.7583 (m110) REVERT: Y 7 THR cc_start: 0.6138 (OUTLIER) cc_final: 0.5351 (p) REVERT: Y 20 TYR cc_start: 0.7709 (t80) cc_final: 0.7419 (t80) REVERT: Y 65 MET cc_start: 0.9241 (ttt) cc_final: 0.8830 (mmm) REVERT: Y 219 ILE cc_start: 0.4981 (OUTLIER) cc_final: 0.4758 (mm) REVERT: Y 222 ARG cc_start: 0.8262 (tpp-160) cc_final: 0.7707 (tpp80) REVERT: Y 307 ILE cc_start: 0.7782 (mm) cc_final: 0.7170 (tt) REVERT: Y 308 MET cc_start: 0.8711 (mmp) cc_final: 0.8432 (mmp) outliers start: 132 outliers final: 87 residues processed: 525 average time/residue: 0.2683 time to fit residues: 234.4636 Evaluate side-chains 492 residues out of total 4590 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 100 poor density : 392 time to evaluate : 1.581 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 41 VAL Chi-restraints excluded: chain A residue 53 MET Chi-restraints excluded: chain A residue 140 LEU Chi-restraints excluded: chain A residue 162 VAL Chi-restraints excluded: chain A residue 183 LEU Chi-restraints excluded: chain A residue 197 ILE Chi-restraints excluded: chain C residue 28 VAL Chi-restraints excluded: chain C residue 31 ILE Chi-restraints excluded: chain C residue 77 LEU Chi-restraints excluded: chain C residue 97 LEU Chi-restraints excluded: chain F residue 8 ILE Chi-restraints excluded: chain F residue 19 THR Chi-restraints excluded: chain G residue 82 GLU Chi-restraints excluded: chain G residue 97 LEU Chi-restraints excluded: chain H residue 83 GLN Chi-restraints excluded: chain I residue 74 ILE Chi-restraints excluded: chain I residue 99 LEU Chi-restraints excluded: chain J residue 27 VAL Chi-restraints excluded: chain J residue 36 THR Chi-restraints excluded: chain J residue 75 GLU Chi-restraints excluded: chain K residue 47 VAL Chi-restraints excluded: chain K residue 88 PHE Chi-restraints excluded: chain K residue 102 THR Chi-restraints excluded: chain K residue 245 MET Chi-restraints excluded: chain K residue 278 LEU Chi-restraints excluded: chain K residue 311 VAL Chi-restraints excluded: chain L residue 158 THR Chi-restraints excluded: chain L residue 165 VAL Chi-restraints excluded: chain L residue 261 PHE Chi-restraints excluded: chain L residue 263 VAL Chi-restraints excluded: chain M residue 38 THR Chi-restraints excluded: chain M residue 236 GLU Chi-restraints excluded: chain N residue 19 GLN Chi-restraints excluded: chain N residue 25 ASN Chi-restraints excluded: chain N residue 151 VAL Chi-restraints excluded: chain N residue 156 LEU Chi-restraints excluded: chain N residue 199 VAL Chi-restraints excluded: chain N residue 215 PHE Chi-restraints excluded: chain N residue 235 ILE Chi-restraints excluded: chain O residue 3 VAL Chi-restraints excluded: chain O residue 86 THR Chi-restraints excluded: chain O residue 185 PHE Chi-restraints excluded: chain O residue 202 LEU Chi-restraints excluded: chain O residue 263 VAL Chi-restraints excluded: chain O residue 306 VAL Chi-restraints excluded: chain O residue 334 LYS Chi-restraints excluded: chain P residue 3 VAL Chi-restraints excluded: chain P residue 5 ILE Chi-restraints excluded: chain P residue 54 MET Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 164 ARG Chi-restraints excluded: chain P residue 165 VAL Chi-restraints excluded: chain P residue 199 VAL Chi-restraints excluded: chain P residue 279 VAL Chi-restraints excluded: chain P residue 325 VAL Chi-restraints excluded: chain P residue 336 VAL Chi-restraints excluded: chain Q residue 29 TYR Chi-restraints excluded: chain Q residue 37 MET Chi-restraints excluded: chain Q residue 38 LYS Chi-restraints excluded: chain Q residue 178 VAL Chi-restraints excluded: chain R residue 198 ILE Chi-restraints excluded: chain R residue 336 VAL Chi-restraints excluded: chain S residue 3 ILE Chi-restraints excluded: chain S residue 22 VAL Chi-restraints excluded: chain S residue 76 VAL Chi-restraints excluded: chain S residue 84 LEU Chi-restraints excluded: chain S residue 87 ASN Chi-restraints excluded: chain S residue 144 ASP Chi-restraints excluded: chain S residue 157 TRP Chi-restraints excluded: chain S residue 161 VAL Chi-restraints excluded: chain T residue 3 VAL Chi-restraints excluded: chain T residue 5 ILE Chi-restraints excluded: chain T residue 45 VAL Chi-restraints excluded: chain T residue 249 TYR Chi-restraints excluded: chain T residue 265 GLU Chi-restraints excluded: chain T residue 279 VAL Chi-restraints excluded: chain T residue 328 LEU Chi-restraints excluded: chain V residue 61 VAL Chi-restraints excluded: chain V residue 63 PHE Chi-restraints excluded: chain V residue 76 LEU Chi-restraints excluded: chain V residue 94 THR Chi-restraints excluded: chain V residue 183 MET Chi-restraints excluded: chain V residue 199 VAL Chi-restraints excluded: chain V residue 236 GLU Chi-restraints excluded: chain V residue 266 LEU Chi-restraints excluded: chain V residue 303 ASN Chi-restraints excluded: chain V residue 325 VAL Chi-restraints excluded: chain V residue 333 VAL Chi-restraints excluded: chain W residue 11 LEU Chi-restraints excluded: chain W residue 34 VAL Chi-restraints excluded: chain W residue 45 VAL Chi-restraints excluded: chain W residue 60 PHE Chi-restraints excluded: chain W residue 139 SER Chi-restraints excluded: chain W residue 287 ILE Chi-restraints excluded: chain W residue 328 LEU Chi-restraints excluded: chain Y residue 7 THR Chi-restraints excluded: chain Y residue 56 HIS Chi-restraints excluded: chain Y residue 219 ILE Chi-restraints excluded: chain Y residue 244 VAL Chi-restraints excluded: chain Y residue 305 ASP Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 539 random chunks: chunk 453 optimal weight: 8.9990 chunk 131 optimal weight: 0.9990 chunk 164 optimal weight: 0.4980 chunk 523 optimal weight: 5.9990 chunk 312 optimal weight: 0.9990 chunk 175 optimal weight: 3.9990 chunk 522 optimal weight: 2.9990 chunk 252 optimal weight: 2.9990 chunk 247 optimal weight: 3.9990 chunk 135 optimal weight: 0.9980 chunk 51 optimal weight: 50.0000 overall best weight: 1.2986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 407 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 83 GLN ** K 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 162 HIS O 182 GLN O 218 ASN Q 9 GLN Q 14 HIS ** Q 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 182 GLN ** V 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 296 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4077 r_free = 0.4077 target = 0.118484 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 51)----------------| | r_work = 0.3442 r_free = 0.3442 target = 0.088258 restraints weight = 181686.202| |-----------------------------------------------------------------------------| r_work (start): 0.3305 rms_B_bonded: 5.00 r_work (final): 0.3305 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7827 moved from start: 0.3387 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 44932 Z= 0.141 Angle : 0.672 13.640 61226 Z= 0.335 Chirality : 0.046 0.305 7034 Planarity : 0.004 0.065 7612 Dihedral : 12.129 158.980 6969 Min Nonbonded Distance : 2.083 Molprobity Statistics. All-atom Clashscore : 13.57 Ramachandran Plot: Outliers : 0.24 % Allowed : 7.82 % Favored : 91.94 % Rotamer: Outliers : 2.46 % Allowed : 19.66 % Favored : 77.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.25 (0.11), residues: 5407 helix: 0.33 (0.13), residues: 1838 sheet: -0.81 (0.18), residues: 743 loop : -1.65 (0.11), residues: 2826 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.013 0.001 ARG M 164 TYR 0.022 0.001 TYR Y 20 PHE 0.035 0.001 PHE P 185 TRP 0.030 0.002 TRP V 58 HIS 0.005 0.001 HIS P 57 Details of bonding type rmsd covalent geometry : bond 0.00310 (44924) covalent geometry : angle 0.67203 (61210) SS BOND : bond 0.00184 ( 8) SS BOND : angle 0.92584 ( 16) hydrogen bonds : bond 0.03362 ( 1339) hydrogen bonds : angle 4.66303 ( 3825) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10814 Ramachandran restraints generated. 5407 Oldfield, 0 Emsley, 5407 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10814 Ramachandran restraints generated. 5407 Oldfield, 0 Emsley, 5407 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 566 residues out of total 4590 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 110 poor density : 456 time to evaluate : 1.696 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 31 MET cc_start: 0.4329 (mtt) cc_final: 0.3961 (ttm) REVERT: A 133 TRP cc_start: 0.8246 (t60) cc_final: 0.6471 (t-100) REVERT: A 163 ILE cc_start: 0.8731 (pt) cc_final: 0.8507 (mm) REVERT: A 175 MET cc_start: 0.8436 (mtm) cc_final: 0.8132 (mtm) REVERT: A 177 MET cc_start: 0.7513 (mmt) cc_final: 0.7312 (mmt) REVERT: A 339 LEU cc_start: 0.6886 (mm) cc_final: 0.6149 (tt) REVERT: C 20 PHE cc_start: 0.6912 (m-80) cc_final: 0.6377 (m-80) REVERT: C 54 LEU cc_start: 0.7391 (mm) cc_final: 0.6855 (mm) REVERT: F 29 ASP cc_start: 0.9081 (m-30) cc_final: 0.8738 (m-30) REVERT: F 53 LYS cc_start: 0.9361 (tppp) cc_final: 0.9090 (tppp) REVERT: G 46 LYS cc_start: 0.9403 (mppt) cc_final: 0.9088 (mppt) REVERT: H 83 GLN cc_start: 0.8320 (OUTLIER) cc_final: 0.7588 (pm20) REVERT: H 88 LYS cc_start: 0.9328 (mmmt) cc_final: 0.8785 (tptt) REVERT: I 23 TYR cc_start: 0.8327 (m-80) cc_final: 0.8012 (m-80) REVERT: I 46 LYS cc_start: 0.9525 (mptt) cc_final: 0.9051 (mmtm) REVERT: I 57 LYS cc_start: 0.9448 (tptp) cc_final: 0.9126 (tptp) REVERT: J 45 TYR cc_start: 0.6911 (m-80) cc_final: 0.5969 (m-80) REVERT: J 57 LYS cc_start: 0.8845 (tptp) cc_final: 0.8586 (tptp) REVERT: J 82 GLU cc_start: 0.8516 (mm-30) cc_final: 0.8273 (mm-30) REVERT: J 106 ASN cc_start: 0.7874 (t0) cc_final: 0.7622 (t0) REVERT: J 107 ASN cc_start: 0.7732 (p0) cc_final: 0.7423 (p0) REVERT: K 183 MET cc_start: 0.8076 (ptp) cc_final: 0.7845 (ppp) REVERT: L 165 VAL cc_start: 0.7497 (OUTLIER) cc_final: 0.7295 (p) REVERT: N 54 MET cc_start: 0.9242 (tpp) cc_final: 0.8999 (tpp) REVERT: N 245 MET cc_start: 0.9032 (mmp) cc_final: 0.8713 (mmm) REVERT: O 1 MET cc_start: 0.8228 (mmm) cc_final: 0.7715 (tpp) REVERT: O 155 ARG cc_start: 0.8309 (mtm-85) cc_final: 0.8036 (mtm-85) REVERT: O 183 MET cc_start: 0.7760 (pmm) cc_final: 0.7371 (pmm) REVERT: O 334 LYS cc_start: 0.9155 (OUTLIER) cc_final: 0.8835 (mtmm) REVERT: P 28 GLU cc_start: 0.8720 (pm20) cc_final: 0.8434 (pm20) REVERT: Q 83 ARG cc_start: 0.8280 (mmm160) cc_final: 0.7860 (mmm160) REVERT: Q 90 TYR cc_start: 0.8821 (t80) cc_final: 0.8391 (t80) REVERT: Q 114 MET cc_start: 0.8738 (ppp) cc_final: 0.8491 (ppp) REVERT: Q 115 MET cc_start: 0.8773 (mmm) cc_final: 0.8392 (mmm) REVERT: Q 116 HIS cc_start: 0.8284 (t-90) cc_final: 0.7920 (t70) REVERT: Q 117 HIS cc_start: 0.6410 (m-70) cc_final: 0.5841 (m-70) REVERT: Q 122 MET cc_start: 0.6175 (ppp) cc_final: 0.5840 (ppp) REVERT: Q 145 PHE cc_start: 0.8117 (t80) cc_final: 0.7683 (t80) REVERT: R 1 MET cc_start: 0.6962 (mpp) cc_final: 0.6135 (mpp) REVERT: R 264 GLU cc_start: 0.8831 (tp30) cc_final: 0.8517 (tp30) REVERT: S 84 LEU cc_start: 0.9310 (OUTLIER) cc_final: 0.9048 (mt) REVERT: S 109 MET cc_start: 0.7403 (mmm) cc_final: 0.6852 (mmm) REVERT: T 17 ASN cc_start: 0.7790 (t0) cc_final: 0.7338 (t0) REVERT: T 54 MET cc_start: 0.8262 (mmt) cc_final: 0.7444 (mmp) REVERT: T 58 TRP cc_start: 0.7167 (m-90) cc_final: 0.6030 (m100) REVERT: T 265 GLU cc_start: 0.7812 (OUTLIER) cc_final: 0.7127 (pm20) REVERT: T 316 ASP cc_start: 0.9144 (p0) cc_final: 0.8781 (p0) REVERT: V 14 HIS cc_start: 0.7945 (p-80) cc_final: 0.7702 (p90) REVERT: V 235 ILE cc_start: 0.9462 (mm) cc_final: 0.9252 (mm) REVERT: V 236 GLU cc_start: 0.9146 (OUTLIER) cc_final: 0.8915 (mm-30) REVERT: V 245 MET cc_start: 0.8983 (mmm) cc_final: 0.8498 (mmm) REVERT: V 286 TYR cc_start: 0.8722 (p90) cc_final: 0.8288 (p90) REVERT: V 307 PHE cc_start: 0.7973 (m-80) cc_final: 0.7568 (m-80) REVERT: W 60 PHE cc_start: 0.6421 (OUTLIER) cc_final: 0.6047 (m-10) REVERT: W 229 ASN cc_start: 0.8536 (m-40) cc_final: 0.8153 (p0) REVERT: W 236 GLU cc_start: 0.8558 (mp0) cc_final: 0.8197 (mm-30) REVERT: W 290 ASN cc_start: 0.7896 (m-40) cc_final: 0.7583 (m110) REVERT: W 295 LYS cc_start: 0.8476 (ptmm) cc_final: 0.7986 (pttt) REVERT: W 336 VAL cc_start: 0.7920 (OUTLIER) cc_final: 0.7555 (m) REVERT: Y 7 THR cc_start: 0.5934 (OUTLIER) cc_final: 0.5267 (p) REVERT: Y 20 TYR cc_start: 0.7473 (t80) cc_final: 0.7165 (t80) REVERT: Y 65 MET cc_start: 0.9312 (ttt) cc_final: 0.8809 (mmm) REVERT: Y 199 SER cc_start: 0.9402 (t) cc_final: 0.9197 (p) REVERT: Y 222 ARG cc_start: 0.8383 (tpp-160) cc_final: 0.7904 (tpp80) REVERT: Y 271 MET cc_start: 0.5351 (OUTLIER) cc_final: 0.4723 (ppp) REVERT: Y 307 ILE cc_start: 0.7813 (mm) cc_final: 0.7392 (tp) REVERT: Y 308 MET cc_start: 0.8661 (mmp) cc_final: 0.8442 (mmp) outliers start: 110 outliers final: 69 residues processed: 539 average time/residue: 0.2735 time to fit residues: 243.5145 Evaluate side-chains 502 residues out of total 4590 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 79 poor density : 423 time to evaluate : 1.675 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 53 MET Chi-restraints excluded: chain A residue 130 VAL Chi-restraints excluded: chain A residue 140 LEU Chi-restraints excluded: chain A residue 162 VAL Chi-restraints excluded: chain A residue 183 LEU Chi-restraints excluded: chain A residue 408 TYR Chi-restraints excluded: chain C residue 5 ILE Chi-restraints excluded: chain C residue 74 ILE Chi-restraints excluded: chain C residue 77 LEU Chi-restraints excluded: chain G residue 82 GLU Chi-restraints excluded: chain G residue 97 LEU Chi-restraints excluded: chain H residue 83 GLN Chi-restraints excluded: chain J residue 27 VAL Chi-restraints excluded: chain J residue 75 GLU Chi-restraints excluded: chain K residue 88 PHE Chi-restraints excluded: chain K residue 278 LEU Chi-restraints excluded: chain K residue 311 VAL Chi-restraints excluded: chain L residue 165 VAL Chi-restraints excluded: chain L residue 261 PHE Chi-restraints excluded: chain L residue 263 VAL Chi-restraints excluded: chain L residue 325 VAL Chi-restraints excluded: chain L residue 329 VAL Chi-restraints excluded: chain N residue 19 GLN Chi-restraints excluded: chain N residue 25 ASN Chi-restraints excluded: chain N residue 199 VAL Chi-restraints excluded: chain N residue 215 PHE Chi-restraints excluded: chain O residue 3 VAL Chi-restraints excluded: chain O residue 86 THR Chi-restraints excluded: chain O residue 185 PHE Chi-restraints excluded: chain O residue 198 ILE Chi-restraints excluded: chain O residue 279 VAL Chi-restraints excluded: chain O residue 306 VAL Chi-restraints excluded: chain O residue 334 LYS Chi-restraints excluded: chain P residue 5 ILE Chi-restraints excluded: chain P residue 165 VAL Chi-restraints excluded: chain P residue 279 VAL Chi-restraints excluded: chain P residue 325 VAL Chi-restraints excluded: chain P residue 336 VAL Chi-restraints excluded: chain Q residue 9 GLN Chi-restraints excluded: chain Q residue 29 TYR Chi-restraints excluded: chain Q residue 38 LYS Chi-restraints excluded: chain Q residue 178 VAL Chi-restraints excluded: chain R residue 156 LEU Chi-restraints excluded: chain R residue 198 ILE Chi-restraints excluded: chain R residue 336 VAL Chi-restraints excluded: chain S residue 22 VAL Chi-restraints excluded: chain S residue 84 LEU Chi-restraints excluded: chain S residue 105 LYS Chi-restraints excluded: chain S residue 157 TRP Chi-restraints excluded: chain T residue 3 VAL Chi-restraints excluded: chain T residue 5 ILE Chi-restraints excluded: chain T residue 140 PHE Chi-restraints excluded: chain T residue 254 LEU Chi-restraints excluded: chain T residue 265 GLU Chi-restraints excluded: chain T residue 279 VAL Chi-restraints excluded: chain T residue 287 ILE Chi-restraints excluded: chain T residue 313 LEU Chi-restraints excluded: chain T residue 328 LEU Chi-restraints excluded: chain V residue 61 VAL Chi-restraints excluded: chain V residue 63 PHE Chi-restraints excluded: chain V residue 76 LEU Chi-restraints excluded: chain V residue 86 THR Chi-restraints excluded: chain V residue 94 THR Chi-restraints excluded: chain V residue 183 MET Chi-restraints excluded: chain V residue 199 VAL Chi-restraints excluded: chain V residue 236 GLU Chi-restraints excluded: chain V residue 260 VAL Chi-restraints excluded: chain V residue 266 LEU Chi-restraints excluded: chain V residue 325 VAL Chi-restraints excluded: chain V residue 333 VAL Chi-restraints excluded: chain W residue 60 PHE Chi-restraints excluded: chain W residue 317 ILE Chi-restraints excluded: chain W residue 328 LEU Chi-restraints excluded: chain W residue 336 VAL Chi-restraints excluded: chain Y residue 7 THR Chi-restraints excluded: chain Y residue 56 HIS Chi-restraints excluded: chain Y residue 244 VAL Chi-restraints excluded: chain Y residue 271 MET Chi-restraints excluded: chain Y residue 305 ASP Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 539 random chunks: chunk 463 optimal weight: 6.9990 chunk 20 optimal weight: 20.0000 chunk 16 optimal weight: 5.9990 chunk 467 optimal weight: 2.9990 chunk 333 optimal weight: 3.9990 chunk 220 optimal weight: 3.9990 chunk 490 optimal weight: 0.0670 chunk 27 optimal weight: 9.9990 chunk 270 optimal weight: 0.9990 chunk 308 optimal weight: 4.9990 chunk 54 optimal weight: 30.0000 overall best weight: 2.4126 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 407 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 162 HIS ** Q 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 87 ASN ** T 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 296 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4062 r_free = 0.4062 target = 0.118040 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.3416 r_free = 0.3416 target = 0.087889 restraints weight = 186677.559| |-----------------------------------------------------------------------------| r_work (start): 0.3310 rms_B_bonded: 4.54 r_work (final): 0.3310 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7779 moved from start: 0.3561 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 44932 Z= 0.185 Angle : 0.689 13.950 61226 Z= 0.344 Chirality : 0.046 0.317 7034 Planarity : 0.004 0.066 7612 Dihedral : 12.092 158.619 6969 Min Nonbonded Distance : 2.064 Molprobity Statistics. All-atom Clashscore : 14.30 Ramachandran Plot: Outliers : 0.24 % Allowed : 8.56 % Favored : 91.20 % Rotamer: Outliers : 2.53 % Allowed : 20.01 % Favored : 77.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.20 (0.11), residues: 5407 helix: 0.31 (0.13), residues: 1851 sheet: -0.53 (0.19), residues: 709 loop : -1.66 (0.11), residues: 2847 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.001 ARG Q 192 TYR 0.030 0.001 TYR Q 93 PHE 0.027 0.002 PHE P 185 TRP 0.026 0.002 TRP V 58 HIS 0.006 0.001 HIS L 162 Details of bonding type rmsd covalent geometry : bond 0.00418 (44924) covalent geometry : angle 0.68889 (61210) SS BOND : bond 0.00184 ( 8) SS BOND : angle 0.93635 ( 16) hydrogen bonds : bond 0.03426 ( 1339) hydrogen bonds : angle 4.69954 ( 3825) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10814 Ramachandran restraints generated. 5407 Oldfield, 0 Emsley, 5407 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10814 Ramachandran restraints generated. 5407 Oldfield, 0 Emsley, 5407 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 541 residues out of total 4590 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 113 poor density : 428 time to evaluate : 1.766 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 31 MET cc_start: 0.4396 (mtt) cc_final: 0.3989 (ttm) REVERT: A 133 TRP cc_start: 0.8317 (t60) cc_final: 0.6554 (t-100) REVERT: A 163 ILE cc_start: 0.8646 (pt) cc_final: 0.8406 (mm) REVERT: C 20 PHE cc_start: 0.7005 (m-80) cc_final: 0.6699 (m-80) REVERT: F 29 ASP cc_start: 0.9083 (m-30) cc_final: 0.8799 (m-30) REVERT: G 46 LYS cc_start: 0.9386 (mppt) cc_final: 0.9051 (mppt) REVERT: H 83 GLN cc_start: 0.8315 (OUTLIER) cc_final: 0.7624 (pm20) REVERT: I 23 TYR cc_start: 0.8305 (m-80) cc_final: 0.7978 (m-80) REVERT: I 46 LYS cc_start: 0.9554 (mptt) cc_final: 0.9082 (mmtm) REVERT: I 57 LYS cc_start: 0.9449 (tptp) cc_final: 0.9101 (tptp) REVERT: J 45 TYR cc_start: 0.6995 (m-80) cc_final: 0.6097 (m-80) REVERT: J 57 LYS cc_start: 0.8854 (tptp) cc_final: 0.8551 (tptp) REVERT: J 106 ASN cc_start: 0.7786 (t0) cc_final: 0.7539 (t0) REVERT: J 107 ASN cc_start: 0.7777 (p0) cc_final: 0.7483 (p0) REVERT: K 33 LYS cc_start: 0.9047 (mmtp) cc_final: 0.8820 (mmtp) REVERT: N 245 MET cc_start: 0.8929 (mmp) cc_final: 0.8697 (mmm) REVERT: O 1 MET cc_start: 0.8264 (mmm) cc_final: 0.7900 (tpp) REVERT: O 183 MET cc_start: 0.7754 (pmm) cc_final: 0.7370 (pmm) REVERT: O 334 LYS cc_start: 0.9182 (OUTLIER) cc_final: 0.8844 (mtmm) REVERT: P 28 GLU cc_start: 0.8729 (pm20) cc_final: 0.8446 (pm20) REVERT: Q 83 ARG cc_start: 0.8197 (mmm160) cc_final: 0.7796 (mmm160) REVERT: Q 90 TYR cc_start: 0.8895 (t80) cc_final: 0.8453 (t80) REVERT: Q 114 MET cc_start: 0.8760 (ppp) cc_final: 0.8501 (ppp) REVERT: Q 115 MET cc_start: 0.8864 (mmm) cc_final: 0.8545 (mmm) REVERT: Q 116 HIS cc_start: 0.8429 (t-90) cc_final: 0.8013 (t70) REVERT: Q 117 HIS cc_start: 0.6478 (m-70) cc_final: 0.5954 (m-70) REVERT: Q 122 MET cc_start: 0.6652 (ppp) cc_final: 0.6214 (ppp) REVERT: Q 145 PHE cc_start: 0.8316 (t80) cc_final: 0.7908 (t80) REVERT: Q 192 ARG cc_start: 0.7011 (tpt-90) cc_final: 0.6441 (tpp80) REVERT: R 1 MET cc_start: 0.6983 (mpp) cc_final: 0.6215 (mpp) REVERT: R 264 GLU cc_start: 0.8834 (tp30) cc_final: 0.8448 (tp30) REVERT: S 84 LEU cc_start: 0.9339 (OUTLIER) cc_final: 0.9088 (mt) REVERT: S 109 MET cc_start: 0.7433 (mmm) cc_final: 0.6825 (mmm) REVERT: S 127 ASN cc_start: 0.8785 (m-40) cc_final: 0.8259 (p0) REVERT: S 157 TRP cc_start: 0.7791 (OUTLIER) cc_final: 0.7477 (t60) REVERT: T 17 ASN cc_start: 0.7845 (t0) cc_final: 0.7457 (t0) REVERT: T 54 MET cc_start: 0.8294 (mmt) cc_final: 0.7567 (mmp) REVERT: T 58 TRP cc_start: 0.7170 (m-90) cc_final: 0.6116 (m100) REVERT: T 265 GLU cc_start: 0.7925 (OUTLIER) cc_final: 0.7185 (pm20) REVERT: T 316 ASP cc_start: 0.9076 (p0) cc_final: 0.8671 (p0) REVERT: V 235 ILE cc_start: 0.9472 (mm) cc_final: 0.9264 (mm) REVERT: V 236 GLU cc_start: 0.9060 (OUTLIER) cc_final: 0.8776 (mm-30) REVERT: V 245 MET cc_start: 0.8756 (mmm) cc_final: 0.8327 (mmm) REVERT: V 307 PHE cc_start: 0.8103 (m-80) cc_final: 0.7636 (m-80) REVERT: W 60 PHE cc_start: 0.6450 (OUTLIER) cc_final: 0.6002 (m-10) REVERT: W 229 ASN cc_start: 0.8519 (m-40) cc_final: 0.8122 (p0) REVERT: W 236 GLU cc_start: 0.8538 (mp0) cc_final: 0.8173 (mm-30) REVERT: W 290 ASN cc_start: 0.7897 (m-40) cc_final: 0.7558 (m110) REVERT: W 295 LYS cc_start: 0.8634 (ptmm) cc_final: 0.7923 (mttt) REVERT: W 336 VAL cc_start: 0.8055 (OUTLIER) cc_final: 0.7646 (m) REVERT: Y 7 THR cc_start: 0.5793 (OUTLIER) cc_final: 0.5104 (p) REVERT: Y 20 TYR cc_start: 0.7377 (t80) cc_final: 0.7084 (t80) REVERT: Y 65 MET cc_start: 0.9124 (ttt) cc_final: 0.8673 (mmm) REVERT: Y 111 MET cc_start: 0.8043 (mmp) cc_final: 0.7757 (mmp) REVERT: Y 199 SER cc_start: 0.9391 (t) cc_final: 0.9181 (p) REVERT: Y 222 ARG cc_start: 0.8298 (tpp-160) cc_final: 0.7729 (tpp80) REVERT: Y 271 MET cc_start: 0.5617 (OUTLIER) cc_final: 0.4945 (ppp) REVERT: Y 307 ILE cc_start: 0.7825 (mm) cc_final: 0.7426 (tp) outliers start: 113 outliers final: 83 residues processed: 510 average time/residue: 0.2713 time to fit residues: 228.4972 Evaluate side-chains 506 residues out of total 4590 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 93 poor density : 413 time to evaluate : 1.539 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 41 VAL Chi-restraints excluded: chain A residue 53 MET Chi-restraints excluded: chain A residue 130 VAL Chi-restraints excluded: chain A residue 140 LEU Chi-restraints excluded: chain A residue 162 VAL Chi-restraints excluded: chain A residue 183 LEU Chi-restraints excluded: chain A residue 283 LEU Chi-restraints excluded: chain A residue 408 TYR Chi-restraints excluded: chain C residue 5 ILE Chi-restraints excluded: chain C residue 74 ILE Chi-restraints excluded: chain C residue 77 LEU Chi-restraints excluded: chain C residue 84 LEU Chi-restraints excluded: chain F residue 8 ILE Chi-restraints excluded: chain G residue 82 GLU Chi-restraints excluded: chain G residue 97 LEU Chi-restraints excluded: chain H residue 44 VAL Chi-restraints excluded: chain H residue 83 GLN Chi-restraints excluded: chain I residue 74 ILE Chi-restraints excluded: chain I residue 99 LEU Chi-restraints excluded: chain J residue 53 LYS Chi-restraints excluded: chain J residue 75 GLU Chi-restraints excluded: chain K residue 47 VAL Chi-restraints excluded: chain K residue 88 PHE Chi-restraints excluded: chain K residue 102 THR Chi-restraints excluded: chain K residue 278 LEU Chi-restraints excluded: chain K residue 311 VAL Chi-restraints excluded: chain L residue 44 VAL Chi-restraints excluded: chain L residue 263 VAL Chi-restraints excluded: chain L residue 325 VAL Chi-restraints excluded: chain L residue 329 VAL Chi-restraints excluded: chain N residue 19 GLN Chi-restraints excluded: chain N residue 25 ASN Chi-restraints excluded: chain N residue 32 THR Chi-restraints excluded: chain N residue 151 VAL Chi-restraints excluded: chain N residue 199 VAL Chi-restraints excluded: chain N residue 215 PHE Chi-restraints excluded: chain N residue 267 VAL Chi-restraints excluded: chain O residue 3 VAL Chi-restraints excluded: chain O residue 86 THR Chi-restraints excluded: chain O residue 185 PHE Chi-restraints excluded: chain O residue 198 ILE Chi-restraints excluded: chain O residue 279 VAL Chi-restraints excluded: chain O residue 306 VAL Chi-restraints excluded: chain O residue 334 LYS Chi-restraints excluded: chain P residue 5 ILE Chi-restraints excluded: chain P residue 165 VAL Chi-restraints excluded: chain P residue 279 VAL Chi-restraints excluded: chain P residue 325 VAL Chi-restraints excluded: chain P residue 336 VAL Chi-restraints excluded: chain Q residue 38 LYS Chi-restraints excluded: chain Q residue 178 VAL Chi-restraints excluded: chain R residue 156 LEU Chi-restraints excluded: chain R residue 198 ILE Chi-restraints excluded: chain R residue 336 VAL Chi-restraints excluded: chain S residue 22 VAL Chi-restraints excluded: chain S residue 84 LEU Chi-restraints excluded: chain S residue 105 LYS Chi-restraints excluded: chain S residue 157 TRP Chi-restraints excluded: chain T residue 3 VAL Chi-restraints excluded: chain T residue 5 ILE Chi-restraints excluded: chain T residue 140 PHE Chi-restraints excluded: chain T residue 242 LEU Chi-restraints excluded: chain T residue 254 LEU Chi-restraints excluded: chain T residue 265 GLU Chi-restraints excluded: chain T residue 279 VAL Chi-restraints excluded: chain T residue 287 ILE Chi-restraints excluded: chain T residue 312 ASP Chi-restraints excluded: chain T residue 313 LEU Chi-restraints excluded: chain T residue 323 SER Chi-restraints excluded: chain V residue 61 VAL Chi-restraints excluded: chain V residue 63 PHE Chi-restraints excluded: chain V residue 76 LEU Chi-restraints excluded: chain V residue 86 THR Chi-restraints excluded: chain V residue 94 THR Chi-restraints excluded: chain V residue 183 MET Chi-restraints excluded: chain V residue 199 VAL Chi-restraints excluded: chain V residue 236 GLU Chi-restraints excluded: chain V residue 260 VAL Chi-restraints excluded: chain V residue 266 LEU Chi-restraints excluded: chain V residue 325 VAL Chi-restraints excluded: chain V residue 333 VAL Chi-restraints excluded: chain W residue 11 LEU Chi-restraints excluded: chain W residue 60 PHE Chi-restraints excluded: chain W residue 287 ILE Chi-restraints excluded: chain W residue 328 LEU Chi-restraints excluded: chain W residue 336 VAL Chi-restraints excluded: chain Y residue 7 THR Chi-restraints excluded: chain Y residue 10 ILE Chi-restraints excluded: chain Y residue 56 HIS Chi-restraints excluded: chain Y residue 179 THR Chi-restraints excluded: chain Y residue 244 VAL Chi-restraints excluded: chain Y residue 271 MET Chi-restraints excluded: chain Y residue 305 ASP Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 539 random chunks: chunk 58 optimal weight: 2.9990 chunk 147 optimal weight: 1.9990 chunk 361 optimal weight: 10.0000 chunk 19 optimal weight: 0.4980 chunk 26 optimal weight: 0.9980 chunk 225 optimal weight: 0.1980 chunk 467 optimal weight: 0.9990 chunk 335 optimal weight: 9.9990 chunk 431 optimal weight: 8.9990 chunk 484 optimal weight: 2.9990 chunk 379 optimal weight: 5.9990 overall best weight: 0.9384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 407 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 37 GLN ** G 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 37 GLN K 17 ASN K 163 ASN M 162 HIS N 84 ASN P 253 ASN ** Q 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 87 ASN ** T 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 296 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4084 r_free = 0.4084 target = 0.118776 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.3458 r_free = 0.3458 target = 0.088752 restraints weight = 181611.978| |-----------------------------------------------------------------------------| r_work (start): 0.3335 rms_B_bonded: 4.49 r_work (final): 0.3335 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7725 moved from start: 0.3561 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 44932 Z= 0.126 Angle : 0.684 14.778 61226 Z= 0.337 Chirality : 0.045 0.335 7034 Planarity : 0.004 0.062 7612 Dihedral : 12.078 159.106 6969 Min Nonbonded Distance : 2.085 Molprobity Statistics. All-atom Clashscore : 12.60 Ramachandran Plot: Outliers : 0.22 % Allowed : 7.90 % Favored : 91.88 % Rotamer: Outliers : 2.10 % Allowed : 20.69 % Favored : 77.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.11 (0.11), residues: 5407 helix: 0.38 (0.13), residues: 1848 sheet: -0.40 (0.19), residues: 709 loop : -1.61 (0.11), residues: 2850 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.000 ARG E 91 TYR 0.018 0.001 TYR V 309 PHE 0.030 0.001 PHE Q 155 TRP 0.023 0.002 TRP A 24 HIS 0.006 0.001 HIS T 121 Details of bonding type rmsd covalent geometry : bond 0.00283 (44924) covalent geometry : angle 0.68407 (61210) SS BOND : bond 0.00155 ( 8) SS BOND : angle 0.81300 ( 16) hydrogen bonds : bond 0.03281 ( 1339) hydrogen bonds : angle 4.62990 ( 3825) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10814 Ramachandran restraints generated. 5407 Oldfield, 0 Emsley, 5407 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10814 Ramachandran restraints generated. 5407 Oldfield, 0 Emsley, 5407 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 529 residues out of total 4590 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 94 poor density : 435 time to evaluate : 1.700 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 31 MET cc_start: 0.4370 (mtt) cc_final: 0.3968 (ttm) REVERT: A 133 TRP cc_start: 0.8190 (t60) cc_final: 0.6393 (t-100) REVERT: A 163 ILE cc_start: 0.8682 (pt) cc_final: 0.8437 (mm) REVERT: A 177 MET cc_start: 0.7539 (mmt) cc_final: 0.7238 (mmt) REVERT: C 20 PHE cc_start: 0.7006 (m-80) cc_final: 0.6719 (m-80) REVERT: F 29 ASP cc_start: 0.9048 (m-30) cc_final: 0.8728 (m-30) REVERT: G 46 LYS cc_start: 0.9367 (mppt) cc_final: 0.9030 (mppt) REVERT: H 83 GLN cc_start: 0.8273 (OUTLIER) cc_final: 0.7603 (pm20) REVERT: H 88 LYS cc_start: 0.9319 (mmmt) cc_final: 0.8756 (tptt) REVERT: H 89 ASP cc_start: 0.9530 (m-30) cc_final: 0.9222 (p0) REVERT: I 23 TYR cc_start: 0.8334 (m-80) cc_final: 0.8007 (m-80) REVERT: I 46 LYS cc_start: 0.9518 (mptt) cc_final: 0.9040 (mmtm) REVERT: I 49 ARG cc_start: 0.9104 (mmm-85) cc_final: 0.8676 (ttm-80) REVERT: I 57 LYS cc_start: 0.9467 (tptp) cc_final: 0.9214 (tptp) REVERT: J 42 GLU cc_start: 0.9155 (pt0) cc_final: 0.8917 (pt0) REVERT: J 45 TYR cc_start: 0.6833 (m-80) cc_final: 0.5900 (m-80) REVERT: J 57 LYS cc_start: 0.8805 (tptp) cc_final: 0.8486 (tptp) REVERT: J 106 ASN cc_start: 0.7740 (t0) cc_final: 0.7499 (t0) REVERT: J 107 ASN cc_start: 0.7742 (p0) cc_final: 0.7478 (p0) REVERT: K 33 LYS cc_start: 0.9054 (mmtp) cc_final: 0.8422 (tttp) REVERT: N 54 MET cc_start: 0.9236 (tpp) cc_final: 0.8970 (tpp) REVERT: N 245 MET cc_start: 0.8891 (mmp) cc_final: 0.8569 (mmm) REVERT: O 1 MET cc_start: 0.8171 (mmm) cc_final: 0.7675 (tpp) REVERT: O 183 MET cc_start: 0.7581 (pmm) cc_final: 0.7197 (pmm) REVERT: P 28 GLU cc_start: 0.8681 (pm20) cc_final: 0.8365 (pm20) REVERT: P 81 LEU cc_start: 0.9107 (OUTLIER) cc_final: 0.8847 (mm) REVERT: Q 83 ARG cc_start: 0.8166 (mmm160) cc_final: 0.7878 (mmm160) REVERT: Q 90 TYR cc_start: 0.8885 (t80) cc_final: 0.8561 (t80) REVERT: Q 114 MET cc_start: 0.8760 (ppp) cc_final: 0.8507 (ppp) REVERT: Q 115 MET cc_start: 0.8898 (mmm) cc_final: 0.8571 (mmm) REVERT: Q 116 HIS cc_start: 0.8461 (t-90) cc_final: 0.8076 (t70) REVERT: Q 117 HIS cc_start: 0.6501 (m-70) cc_final: 0.5918 (m-70) REVERT: Q 122 MET cc_start: 0.6474 (ppp) cc_final: 0.6238 (ppp) REVERT: Q 145 PHE cc_start: 0.8065 (t80) cc_final: 0.7823 (t80) REVERT: Q 190 ARG cc_start: 0.7143 (tpt170) cc_final: 0.6736 (tpt170) REVERT: Q 192 ARG cc_start: 0.6493 (tpt-90) cc_final: 0.6095 (tpp80) REVERT: R 1 MET cc_start: 0.6840 (mpp) cc_final: 0.6122 (mpp) REVERT: R 264 GLU cc_start: 0.8836 (tp30) cc_final: 0.8443 (tp30) REVERT: R 332 LEU cc_start: 0.9669 (mt) cc_final: 0.9460 (mp) REVERT: R 335 MET cc_start: 0.8585 (ppp) cc_final: 0.8365 (ppp) REVERT: S 84 LEU cc_start: 0.9315 (OUTLIER) cc_final: 0.9066 (mt) REVERT: S 109 MET cc_start: 0.7327 (mmm) cc_final: 0.6917 (mmm) REVERT: S 127 ASN cc_start: 0.8718 (m-40) cc_final: 0.8151 (p0) REVERT: S 157 TRP cc_start: 0.7748 (OUTLIER) cc_final: 0.7375 (t60) REVERT: T 14 HIS cc_start: 0.9006 (p90) cc_final: 0.7390 (p-80) REVERT: T 17 ASN cc_start: 0.7828 (t0) cc_final: 0.7420 (t0) REVERT: T 54 MET cc_start: 0.8231 (mmt) cc_final: 0.7452 (mmp) REVERT: T 58 TRP cc_start: 0.7313 (m-90) cc_final: 0.6306 (m100) REVERT: T 265 GLU cc_start: 0.7795 (OUTLIER) cc_final: 0.6619 (pm20) REVERT: T 316 ASP cc_start: 0.9061 (p0) cc_final: 0.8696 (p0) REVERT: V 236 GLU cc_start: 0.9072 (OUTLIER) cc_final: 0.8834 (mm-30) REVERT: V 245 MET cc_start: 0.8783 (mmm) cc_final: 0.8405 (mmm) REVERT: V 307 PHE cc_start: 0.8104 (m-80) cc_final: 0.7666 (m-80) REVERT: W 60 PHE cc_start: 0.6472 (OUTLIER) cc_final: 0.6072 (m-10) REVERT: W 236 GLU cc_start: 0.8574 (mp0) cc_final: 0.8241 (mm-30) REVERT: W 290 ASN cc_start: 0.7879 (m-40) cc_final: 0.7552 (m110) REVERT: W 336 VAL cc_start: 0.7986 (OUTLIER) cc_final: 0.7577 (m) REVERT: Y 7 THR cc_start: 0.5424 (OUTLIER) cc_final: 0.4746 (p) REVERT: Y 65 MET cc_start: 0.9160 (ttt) cc_final: 0.8414 (mtp) REVERT: Y 199 SER cc_start: 0.9362 (t) cc_final: 0.9149 (p) REVERT: Y 222 ARG cc_start: 0.8385 (tpp-160) cc_final: 0.7546 (tpp80) REVERT: Y 271 MET cc_start: 0.5701 (OUTLIER) cc_final: 0.5027 (ppp) REVERT: Y 307 ILE cc_start: 0.7833 (mm) cc_final: 0.7505 (tp) outliers start: 94 outliers final: 74 residues processed: 509 average time/residue: 0.2615 time to fit residues: 221.1869 Evaluate side-chains 505 residues out of total 4590 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 84 poor density : 421 time to evaluate : 1.604 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 41 VAL Chi-restraints excluded: chain A residue 53 MET Chi-restraints excluded: chain A residue 130 VAL Chi-restraints excluded: chain A residue 140 LEU Chi-restraints excluded: chain A residue 162 VAL Chi-restraints excluded: chain A residue 183 LEU Chi-restraints excluded: chain A residue 283 LEU Chi-restraints excluded: chain A residue 408 TYR Chi-restraints excluded: chain C residue 5 ILE Chi-restraints excluded: chain C residue 77 LEU Chi-restraints excluded: chain C residue 84 LEU Chi-restraints excluded: chain C residue 97 LEU Chi-restraints excluded: chain G residue 82 GLU Chi-restraints excluded: chain G residue 97 LEU Chi-restraints excluded: chain H residue 44 VAL Chi-restraints excluded: chain H residue 83 GLN Chi-restraints excluded: chain J residue 33 LYS Chi-restraints excluded: chain J residue 75 GLU Chi-restraints excluded: chain K residue 88 PHE Chi-restraints excluded: chain K residue 102 THR Chi-restraints excluded: chain K residue 278 LEU Chi-restraints excluded: chain K residue 311 VAL Chi-restraints excluded: chain L residue 44 VAL Chi-restraints excluded: chain L residue 261 PHE Chi-restraints excluded: chain L residue 263 VAL Chi-restraints excluded: chain L residue 325 VAL Chi-restraints excluded: chain N residue 19 GLN Chi-restraints excluded: chain N residue 32 THR Chi-restraints excluded: chain N residue 151 VAL Chi-restraints excluded: chain N residue 199 VAL Chi-restraints excluded: chain N residue 215 PHE Chi-restraints excluded: chain N residue 267 VAL Chi-restraints excluded: chain O residue 3 VAL Chi-restraints excluded: chain O residue 279 VAL Chi-restraints excluded: chain O residue 306 VAL Chi-restraints excluded: chain O residue 334 LYS Chi-restraints excluded: chain P residue 5 ILE Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 165 VAL Chi-restraints excluded: chain P residue 279 VAL Chi-restraints excluded: chain P residue 325 VAL Chi-restraints excluded: chain P residue 336 VAL Chi-restraints excluded: chain Q residue 38 LYS Chi-restraints excluded: chain Q residue 178 VAL Chi-restraints excluded: chain R residue 198 ILE Chi-restraints excluded: chain R residue 336 VAL Chi-restraints excluded: chain S residue 3 ILE Chi-restraints excluded: chain S residue 22 VAL Chi-restraints excluded: chain S residue 84 LEU Chi-restraints excluded: chain S residue 105 LYS Chi-restraints excluded: chain S residue 121 VAL Chi-restraints excluded: chain S residue 157 TRP Chi-restraints excluded: chain T residue 3 VAL Chi-restraints excluded: chain T residue 5 ILE Chi-restraints excluded: chain T residue 140 PHE Chi-restraints excluded: chain T residue 265 GLU Chi-restraints excluded: chain T residue 279 VAL Chi-restraints excluded: chain T residue 312 ASP Chi-restraints excluded: chain T residue 313 LEU Chi-restraints excluded: chain V residue 61 VAL Chi-restraints excluded: chain V residue 63 PHE Chi-restraints excluded: chain V residue 76 LEU Chi-restraints excluded: chain V residue 86 THR Chi-restraints excluded: chain V residue 94 THR Chi-restraints excluded: chain V residue 183 MET Chi-restraints excluded: chain V residue 199 VAL Chi-restraints excluded: chain V residue 236 GLU Chi-restraints excluded: chain V residue 260 VAL Chi-restraints excluded: chain V residue 266 LEU Chi-restraints excluded: chain V residue 325 VAL Chi-restraints excluded: chain V residue 333 VAL Chi-restraints excluded: chain W residue 3 VAL Chi-restraints excluded: chain W residue 60 PHE Chi-restraints excluded: chain W residue 136 VAL Chi-restraints excluded: chain W residue 287 ILE Chi-restraints excluded: chain W residue 328 LEU Chi-restraints excluded: chain W residue 336 VAL Chi-restraints excluded: chain Y residue 7 THR Chi-restraints excluded: chain Y residue 10 ILE Chi-restraints excluded: chain Y residue 56 HIS Chi-restraints excluded: chain Y residue 179 THR Chi-restraints excluded: chain Y residue 244 VAL Chi-restraints excluded: chain Y residue 271 MET Chi-restraints excluded: chain Y residue 305 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 539 random chunks: chunk 239 optimal weight: 10.0000 chunk 266 optimal weight: 1.9990 chunk 359 optimal weight: 1.9990 chunk 521 optimal weight: 2.9990 chunk 448 optimal weight: 7.9990 chunk 48 optimal weight: 7.9990 chunk 304 optimal weight: 0.8980 chunk 212 optimal weight: 4.9990 chunk 275 optimal weight: 0.9990 chunk 433 optimal weight: 7.9990 chunk 411 optimal weight: 7.9990 overall best weight: 1.7788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 407 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 17 ASN M 162 HIS ** Q 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 87 ASN ** T 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 296 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4073 r_free = 0.4073 target = 0.118873 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3448 r_free = 0.3448 target = 0.089154 restraints weight = 180281.035| |-----------------------------------------------------------------------------| r_work (start): 0.3345 rms_B_bonded: 4.36 r_work (final): 0.3345 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7735 moved from start: 0.3666 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 44932 Z= 0.153 Angle : 0.677 14.121 61226 Z= 0.337 Chirality : 0.046 0.342 7034 Planarity : 0.004 0.065 7612 Dihedral : 12.056 159.520 6969 Min Nonbonded Distance : 2.074 Molprobity Statistics. All-atom Clashscore : 13.14 Ramachandran Plot: Outliers : 0.20 % Allowed : 8.40 % Favored : 91.40 % Rotamer: Outliers : 2.19 % Allowed : 20.80 % Favored : 77.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.09 (0.11), residues: 5407 helix: 0.39 (0.13), residues: 1845 sheet: -0.44 (0.19), residues: 709 loop : -1.59 (0.11), residues: 2853 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.000 ARG E 91 TYR 0.025 0.001 TYR Q 93 PHE 0.024 0.001 PHE P 185 TRP 0.023 0.002 TRP V 58 HIS 0.005 0.001 HIS R 280 Details of bonding type rmsd covalent geometry : bond 0.00345 (44924) covalent geometry : angle 0.67744 (61210) SS BOND : bond 0.00170 ( 8) SS BOND : angle 0.86590 ( 16) hydrogen bonds : bond 0.03298 ( 1339) hydrogen bonds : angle 4.65230 ( 3825) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10814 Ramachandran restraints generated. 5407 Oldfield, 0 Emsley, 5407 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10814 Ramachandran restraints generated. 5407 Oldfield, 0 Emsley, 5407 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 527 residues out of total 4590 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 98 poor density : 429 time to evaluate : 1.571 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 31 MET cc_start: 0.4387 (mtt) cc_final: 0.3980 (ttm) REVERT: A 133 TRP cc_start: 0.8181 (t60) cc_final: 0.6526 (t-100) REVERT: A 163 ILE cc_start: 0.8587 (pt) cc_final: 0.8352 (mm) REVERT: A 177 MET cc_start: 0.7543 (mmt) cc_final: 0.7288 (mmt) REVERT: C 20 PHE cc_start: 0.7033 (m-80) cc_final: 0.6743 (m-80) REVERT: C 67 ARG cc_start: 0.6584 (tpt90) cc_final: 0.6120 (tpt90) REVERT: F 29 ASP cc_start: 0.9052 (m-30) cc_final: 0.8766 (m-30) REVERT: G 46 LYS cc_start: 0.9393 (mppt) cc_final: 0.9045 (mppt) REVERT: H 83 GLN cc_start: 0.8260 (OUTLIER) cc_final: 0.7627 (pm20) REVERT: H 88 LYS cc_start: 0.9314 (mmmt) cc_final: 0.8747 (tptt) REVERT: H 89 ASP cc_start: 0.9528 (m-30) cc_final: 0.9220 (p0) REVERT: I 23 TYR cc_start: 0.8337 (m-80) cc_final: 0.8010 (m-80) REVERT: I 46 LYS cc_start: 0.9518 (mptt) cc_final: 0.9024 (mmtm) REVERT: I 49 ARG cc_start: 0.9124 (mmm-85) cc_final: 0.8711 (ttm-80) REVERT: I 57 LYS cc_start: 0.9467 (tptp) cc_final: 0.9198 (tptp) REVERT: J 45 TYR cc_start: 0.6723 (m-80) cc_final: 0.5784 (m-80) REVERT: J 57 LYS cc_start: 0.8760 (tptp) cc_final: 0.8449 (tptp) REVERT: J 106 ASN cc_start: 0.7685 (t0) cc_final: 0.7423 (t0) REVERT: J 107 ASN cc_start: 0.7794 (p0) cc_final: 0.7544 (p0) REVERT: N 54 MET cc_start: 0.9251 (tpp) cc_final: 0.8972 (tpp) REVERT: N 245 MET cc_start: 0.8907 (mmp) cc_final: 0.8686 (mmm) REVERT: O 1 MET cc_start: 0.8312 (mmm) cc_final: 0.7817 (tpp) REVERT: O 183 MET cc_start: 0.7663 (pmm) cc_final: 0.7268 (pmm) REVERT: P 28 GLU cc_start: 0.8678 (pm20) cc_final: 0.8325 (pm20) REVERT: P 81 LEU cc_start: 0.9105 (OUTLIER) cc_final: 0.8836 (mm) REVERT: Q 83 ARG cc_start: 0.8233 (mmm160) cc_final: 0.7914 (mmm160) REVERT: Q 90 TYR cc_start: 0.8911 (t80) cc_final: 0.8662 (t80) REVERT: Q 114 MET cc_start: 0.8789 (ppp) cc_final: 0.8532 (ppp) REVERT: Q 115 MET cc_start: 0.8912 (mmm) cc_final: 0.8572 (mmm) REVERT: Q 116 HIS cc_start: 0.8403 (t-90) cc_final: 0.7967 (t70) REVERT: Q 117 HIS cc_start: 0.6433 (m-70) cc_final: 0.5921 (m-70) REVERT: Q 122 MET cc_start: 0.6514 (ppp) cc_final: 0.6249 (ppp) REVERT: Q 145 PHE cc_start: 0.8049 (t80) cc_final: 0.7772 (t80) REVERT: Q 190 ARG cc_start: 0.7170 (tpt170) cc_final: 0.6744 (tpt170) REVERT: Q 192 ARG cc_start: 0.6501 (tpt-90) cc_final: 0.6251 (tpp80) REVERT: R 264 GLU cc_start: 0.8813 (tp30) cc_final: 0.8449 (tp30) REVERT: S 84 LEU cc_start: 0.9305 (OUTLIER) cc_final: 0.9073 (mt) REVERT: S 109 MET cc_start: 0.6902 (mmm) cc_final: 0.6358 (mmm) REVERT: S 127 ASN cc_start: 0.8700 (m-40) cc_final: 0.8087 (p0) REVERT: S 157 TRP cc_start: 0.7798 (OUTLIER) cc_final: 0.7432 (t60) REVERT: T 14 HIS cc_start: 0.9007 (p90) cc_final: 0.7442 (p-80) REVERT: T 54 MET cc_start: 0.8264 (mmt) cc_final: 0.7547 (mmp) REVERT: T 58 TRP cc_start: 0.7330 (m-90) cc_final: 0.6278 (m100) REVERT: T 265 GLU cc_start: 0.8001 (OUTLIER) cc_final: 0.7301 (pm20) REVERT: T 316 ASP cc_start: 0.9000 (p0) cc_final: 0.8633 (p0) REVERT: V 194 TYR cc_start: 0.8254 (m-80) cc_final: 0.7803 (t80) REVERT: V 236 GLU cc_start: 0.9098 (OUTLIER) cc_final: 0.8864 (mm-30) REVERT: V 245 MET cc_start: 0.8830 (mmm) cc_final: 0.8439 (mmm) REVERT: V 307 PHE cc_start: 0.8126 (m-80) cc_final: 0.7703 (m-80) REVERT: W 60 PHE cc_start: 0.6468 (OUTLIER) cc_final: 0.6034 (m-10) REVERT: W 236 GLU cc_start: 0.8647 (mp0) cc_final: 0.8338 (mm-30) REVERT: W 290 ASN cc_start: 0.7946 (m-40) cc_final: 0.7626 (m110) REVERT: W 336 VAL cc_start: 0.8106 (OUTLIER) cc_final: 0.7785 (m) REVERT: Y 7 THR cc_start: 0.5432 (OUTLIER) cc_final: 0.4711 (p) REVERT: Y 65 MET cc_start: 0.9139 (ttt) cc_final: 0.8673 (mmm) REVERT: Y 222 ARG cc_start: 0.8266 (tpp-160) cc_final: 0.7431 (tpp80) REVERT: Y 271 MET cc_start: 0.5940 (OUTLIER) cc_final: 0.5223 (ppp) REVERT: Y 307 ILE cc_start: 0.7829 (mm) cc_final: 0.7497 (tp) outliers start: 98 outliers final: 81 residues processed: 507 average time/residue: 0.2591 time to fit residues: 218.7527 Evaluate side-chains 502 residues out of total 4590 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 91 poor density : 411 time to evaluate : 1.580 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 41 VAL Chi-restraints excluded: chain A residue 53 MET Chi-restraints excluded: chain A residue 130 VAL Chi-restraints excluded: chain A residue 140 LEU Chi-restraints excluded: chain A residue 162 VAL Chi-restraints excluded: chain A residue 183 LEU Chi-restraints excluded: chain A residue 283 LEU Chi-restraints excluded: chain A residue 408 TYR Chi-restraints excluded: chain C residue 5 ILE Chi-restraints excluded: chain C residue 77 LEU Chi-restraints excluded: chain C residue 84 LEU Chi-restraints excluded: chain C residue 97 LEU Chi-restraints excluded: chain G residue 82 GLU Chi-restraints excluded: chain G residue 97 LEU Chi-restraints excluded: chain H residue 44 VAL Chi-restraints excluded: chain H residue 83 GLN Chi-restraints excluded: chain J residue 31 ILE Chi-restraints excluded: chain J residue 33 LYS Chi-restraints excluded: chain J residue 75 GLU Chi-restraints excluded: chain K residue 88 PHE Chi-restraints excluded: chain K residue 102 THR Chi-restraints excluded: chain K residue 278 LEU Chi-restraints excluded: chain K residue 311 VAL Chi-restraints excluded: chain L residue 44 VAL Chi-restraints excluded: chain L residue 261 PHE Chi-restraints excluded: chain L residue 263 VAL Chi-restraints excluded: chain L residue 325 VAL Chi-restraints excluded: chain N residue 19 GLN Chi-restraints excluded: chain N residue 32 THR Chi-restraints excluded: chain N residue 151 VAL Chi-restraints excluded: chain N residue 199 VAL Chi-restraints excluded: chain N residue 215 PHE Chi-restraints excluded: chain N residue 267 VAL Chi-restraints excluded: chain O residue 3 VAL Chi-restraints excluded: chain O residue 45 VAL Chi-restraints excluded: chain O residue 198 ILE Chi-restraints excluded: chain O residue 202 LEU Chi-restraints excluded: chain O residue 279 VAL Chi-restraints excluded: chain O residue 306 VAL Chi-restraints excluded: chain O residue 334 LYS Chi-restraints excluded: chain P residue 3 VAL Chi-restraints excluded: chain P residue 5 ILE Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 165 VAL Chi-restraints excluded: chain P residue 279 VAL Chi-restraints excluded: chain P residue 325 VAL Chi-restraints excluded: chain P residue 336 VAL Chi-restraints excluded: chain Q residue 38 LYS Chi-restraints excluded: chain Q residue 178 VAL Chi-restraints excluded: chain R residue 198 ILE Chi-restraints excluded: chain R residue 336 VAL Chi-restraints excluded: chain S residue 3 ILE Chi-restraints excluded: chain S residue 22 VAL Chi-restraints excluded: chain S residue 76 VAL Chi-restraints excluded: chain S residue 84 LEU Chi-restraints excluded: chain S residue 105 LYS Chi-restraints excluded: chain S residue 121 VAL Chi-restraints excluded: chain S residue 157 TRP Chi-restraints excluded: chain T residue 3 VAL Chi-restraints excluded: chain T residue 5 ILE Chi-restraints excluded: chain T residue 140 PHE Chi-restraints excluded: chain T residue 265 GLU Chi-restraints excluded: chain T residue 279 VAL Chi-restraints excluded: chain T residue 287 ILE Chi-restraints excluded: chain T residue 312 ASP Chi-restraints excluded: chain T residue 313 LEU Chi-restraints excluded: chain V residue 63 PHE Chi-restraints excluded: chain V residue 76 LEU Chi-restraints excluded: chain V residue 86 THR Chi-restraints excluded: chain V residue 94 THR Chi-restraints excluded: chain V residue 183 MET Chi-restraints excluded: chain V residue 199 VAL Chi-restraints excluded: chain V residue 236 GLU Chi-restraints excluded: chain V residue 260 VAL Chi-restraints excluded: chain V residue 266 LEU Chi-restraints excluded: chain V residue 325 VAL Chi-restraints excluded: chain V residue 333 VAL Chi-restraints excluded: chain W residue 3 VAL Chi-restraints excluded: chain W residue 60 PHE Chi-restraints excluded: chain W residue 76 LEU Chi-restraints excluded: chain W residue 139 SER Chi-restraints excluded: chain W residue 287 ILE Chi-restraints excluded: chain W residue 328 LEU Chi-restraints excluded: chain W residue 336 VAL Chi-restraints excluded: chain Y residue 7 THR Chi-restraints excluded: chain Y residue 10 ILE Chi-restraints excluded: chain Y residue 56 HIS Chi-restraints excluded: chain Y residue 179 THR Chi-restraints excluded: chain Y residue 244 VAL Chi-restraints excluded: chain Y residue 271 MET Chi-restraints excluded: chain Y residue 305 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 539 random chunks: chunk 419 optimal weight: 0.9980 chunk 453 optimal weight: 9.9990 chunk 263 optimal weight: 4.9990 chunk 395 optimal weight: 7.9990 chunk 534 optimal weight: 0.0270 chunk 66 optimal weight: 3.9990 chunk 127 optimal weight: 7.9990 chunk 83 optimal weight: 0.1980 chunk 418 optimal weight: 10.0000 chunk 495 optimal weight: 9.9990 chunk 164 optimal weight: 2.9990 overall best weight: 1.6442 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 407 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 17 ASN M 162 HIS ** Q 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 175 GLN ** R 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 87 ASN ** T 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 296 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4076 r_free = 0.4076 target = 0.118526 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 65)----------------| | r_work = 0.3440 r_free = 0.3440 target = 0.088618 restraints weight = 186182.146| |-----------------------------------------------------------------------------| r_work (start): 0.3341 rms_B_bonded: 4.55 r_work (final): 0.3341 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7742 moved from start: 0.3750 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 44932 Z= 0.146 Angle : 0.681 14.083 61226 Z= 0.337 Chirality : 0.046 0.355 7034 Planarity : 0.004 0.065 7612 Dihedral : 12.046 160.570 6969 Min Nonbonded Distance : 2.079 Molprobity Statistics. All-atom Clashscore : 12.98 Ramachandran Plot: Outliers : 0.20 % Allowed : 8.17 % Favored : 91.62 % Rotamer: Outliers : 2.33 % Allowed : 20.89 % Favored : 76.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.08 (0.11), residues: 5407 helix: 0.40 (0.13), residues: 1845 sheet: -0.43 (0.19), residues: 709 loop : -1.58 (0.12), residues: 2853 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.000 ARG Q 180 TYR 0.017 0.001 TYR V 309 PHE 0.025 0.001 PHE P 185 TRP 0.023 0.002 TRP V 58 HIS 0.005 0.001 HIS R 280 Details of bonding type rmsd covalent geometry : bond 0.00332 (44924) covalent geometry : angle 0.68070 (61210) SS BOND : bond 0.00165 ( 8) SS BOND : angle 0.83478 ( 16) hydrogen bonds : bond 0.03228 ( 1339) hydrogen bonds : angle 4.64391 ( 3825) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 10585.86 seconds wall clock time: 183 minutes 38.15 seconds (11018.15 seconds total)