Starting phenix.real_space_refine on Sun Jan 19 19:23:22 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8xow_38542/01_2025/8xow_38542.cif Found real_map, /net/cci-nas-00/data/ceres_data/8xow_38542/01_2025/8xow_38542.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.32 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8xow_38542/01_2025/8xow_38542.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8xow_38542/01_2025/8xow_38542.map" model { file = "/net/cci-nas-00/data/ceres_data/8xow_38542/01_2025/8xow_38542.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8xow_38542/01_2025/8xow_38542.cif" } resolution = 3.32 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.071 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 354 5.16 5 C 38880 2.51 5 N 11172 2.21 5 O 11928 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 144 residue(s): 0.13s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/chem_data/mon_lib" Total number of atoms: 62334 Number of models: 1 Model: "" Number of chains: 36 Chain: "f" Number of atoms: 872 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 872 Classifications: {'peptide': 114} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 108} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Unresolved non-hydrogen dihedrals: 1 Chain: "W" Number of atoms: 524 Number of conformers: 1 Conformer: "" Number of residues, atoms: 67, 524 Classifications: {'peptide': 67} Link IDs: {'PTRANS': 1, 'TRANS': 65} Chain: "w" Number of atoms: 524 Number of conformers: 1 Conformer: "" Number of residues, atoms: 67, 524 Classifications: {'peptide': 67} Link IDs: {'PTRANS': 1, 'TRANS': 65} Chain: "U" Number of atoms: 1032 Number of conformers: 1 Conformer: "" Number of residues, atoms: 131, 1032 Classifications: {'peptide': 131} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 124} Chain: "B" Number of atoms: 3727 Number of conformers: 1 Conformer: "" Number of residues, atoms: 475, 3727 Classifications: {'peptide': 475} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 457} Chain breaks: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 11 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1} Unresolved non-hydrogen planarities: 11 Chain: "b" Number of atoms: 3710 Number of conformers: 1 Conformer: "" Number of residues, atoms: 473, 3710 Classifications: {'peptide': 473} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 455} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'TYR:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "f1" Number of atoms: 872 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 872 Classifications: {'peptide': 114} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 108} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Unresolved non-hydrogen dihedrals: 1 Chain: "W1" Number of atoms: 524 Number of conformers: 1 Conformer: "" Number of residues, atoms: 67, 524 Classifications: {'peptide': 67} Link IDs: {'PTRANS': 1, 'TRANS': 65} Chain: "w1" Number of atoms: 524 Number of conformers: 1 Conformer: "" Number of residues, atoms: 67, 524 Classifications: {'peptide': 67} Link IDs: {'PTRANS': 1, 'TRANS': 65} Chain: "U1" Number of atoms: 1032 Number of conformers: 1 Conformer: "" Number of residues, atoms: 131, 1032 Classifications: {'peptide': 131} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 124} Chain: "B1" Number of atoms: 3727 Number of conformers: 1 Conformer: "" Number of residues, atoms: 475, 3727 Classifications: {'peptide': 475} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 457} Chain breaks: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 11 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1} Unresolved non-hydrogen planarities: 11 Chain: "b1" Number of atoms: 3710 Number of conformers: 1 Conformer: "" Number of residues, atoms: 473, 3710 Classifications: {'peptide': 473} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 455} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'TYR:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "f2" Number of atoms: 872 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 872 Classifications: {'peptide': 114} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 108} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Unresolved non-hydrogen dihedrals: 1 Chain: "W2" Number of atoms: 524 Number of conformers: 1 Conformer: "" Number of residues, atoms: 67, 524 Classifications: {'peptide': 67} Link IDs: {'PTRANS': 1, 'TRANS': 65} Chain: "w2" Number of atoms: 524 Number of conformers: 1 Conformer: "" Number of residues, atoms: 67, 524 Classifications: {'peptide': 67} Link IDs: {'PTRANS': 1, 'TRANS': 65} Chain: "U2" Number of atoms: 1032 Number of conformers: 1 Conformer: "" Number of residues, atoms: 131, 1032 Classifications: {'peptide': 131} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 124} Chain: "B2" Number of atoms: 3727 Number of conformers: 1 Conformer: "" Number of residues, atoms: 475, 3727 Classifications: {'peptide': 475} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 457} Chain breaks: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 11 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1} Unresolved non-hydrogen planarities: 11 Chain: "b2" Number of atoms: 3710 Number of conformers: 1 Conformer: "" Number of residues, atoms: 473, 3710 Classifications: {'peptide': 473} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 455} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'TYR:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "f3" Number of atoms: 872 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 872 Classifications: {'peptide': 114} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 108} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Unresolved non-hydrogen dihedrals: 1 Chain: "W3" Number of atoms: 524 Number of conformers: 1 Conformer: "" Number of residues, atoms: 67, 524 Classifications: {'peptide': 67} Link IDs: {'PTRANS': 1, 'TRANS': 65} Chain: "w3" Number of atoms: 524 Number of conformers: 1 Conformer: "" Number of residues, atoms: 67, 524 Classifications: {'peptide': 67} Link IDs: {'PTRANS': 1, 'TRANS': 65} Chain: "U3" Number of atoms: 1032 Number of conformers: 1 Conformer: "" Number of residues, atoms: 131, 1032 Classifications: {'peptide': 131} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 124} Chain: "B3" Number of atoms: 3727 Number of conformers: 1 Conformer: "" Number of residues, atoms: 475, 3727 Classifications: {'peptide': 475} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 457} Chain breaks: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 11 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1} Unresolved non-hydrogen planarities: 11 Chain: "b3" Number of atoms: 3710 Number of conformers: 1 Conformer: "" Number of residues, atoms: 473, 3710 Classifications: {'peptide': 473} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 455} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'TYR:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "f4" Number of atoms: 872 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 872 Classifications: {'peptide': 114} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 108} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Unresolved non-hydrogen dihedrals: 1 Chain: "W4" Number of atoms: 524 Number of conformers: 1 Conformer: "" Number of residues, atoms: 67, 524 Classifications: {'peptide': 67} Link IDs: {'PTRANS': 1, 'TRANS': 65} Chain: "w4" Number of atoms: 524 Number of conformers: 1 Conformer: "" Number of residues, atoms: 67, 524 Classifications: {'peptide': 67} Link IDs: {'PTRANS': 1, 'TRANS': 65} Chain: "U4" Number of atoms: 1032 Number of conformers: 1 Conformer: "" Number of residues, atoms: 131, 1032 Classifications: {'peptide': 131} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 124} Chain: "B4" Number of atoms: 3727 Number of conformers: 1 Conformer: "" Number of residues, atoms: 475, 3727 Classifications: {'peptide': 475} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 457} Chain breaks: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 11 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1} Unresolved non-hydrogen planarities: 11 Chain: "b4" Number of atoms: 3710 Number of conformers: 1 Conformer: "" Number of residues, atoms: 473, 3710 Classifications: {'peptide': 473} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 455} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'TYR:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "f5" Number of atoms: 872 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 872 Classifications: {'peptide': 114} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 108} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Unresolved non-hydrogen dihedrals: 1 Chain: "W5" Number of atoms: 524 Number of conformers: 1 Conformer: "" Number of residues, atoms: 67, 524 Classifications: {'peptide': 67} Link IDs: {'PTRANS': 1, 'TRANS': 65} Chain: "w5" Number of atoms: 524 Number of conformers: 1 Conformer: "" Number of residues, atoms: 67, 524 Classifications: {'peptide': 67} Link IDs: {'PTRANS': 1, 'TRANS': 65} Chain: "U5" Number of atoms: 1032 Number of conformers: 1 Conformer: "" Number of residues, atoms: 131, 1032 Classifications: {'peptide': 131} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 124} Chain: "B5" Number of atoms: 3727 Number of conformers: 1 Conformer: "" Number of residues, atoms: 475, 3727 Classifications: {'peptide': 475} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 457} Chain breaks: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 11 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1} Unresolved non-hydrogen planarities: 11 Chain: "b5" Number of atoms: 3710 Number of conformers: 1 Conformer: "" Number of residues, atoms: 473, 3710 Classifications: {'peptide': 473} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 455} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'TYR:plan': 1} Unresolved non-hydrogen planarities: 7 Time building chain proxies: 26.32, per 1000 atoms: 0.42 Number of scatterers: 62334 At special positions: 0 Unit cell: (160.056, 157.907, 222.359, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 354 16.00 O 11928 8.00 N 11172 7.00 C 38880 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=12, symmetry=0 Simple disulfide: pdb=" SG CYS B 123 " - pdb=" SG CYS B 125 " distance=2.03 Simple disulfide: pdb=" SG CYS b 123 " - pdb=" SG CYS b 125 " distance=2.03 Simple disulfide: pdb=" SG CYSB1 123 " - pdb=" SG CYSB1 125 " distance=2.03 Simple disulfide: pdb=" SG CYSb1 123 " - pdb=" SG CYSb1 125 " distance=2.03 Simple disulfide: pdb=" SG CYSB2 123 " - pdb=" SG CYSB2 125 " distance=2.03 Simple disulfide: pdb=" SG CYSb2 123 " - pdb=" SG CYSb2 125 " distance=2.03 Simple disulfide: pdb=" SG CYSB3 123 " - pdb=" SG CYSB3 125 " distance=2.03 Simple disulfide: pdb=" SG CYSb3 123 " - pdb=" SG CYSb3 125 " distance=2.03 Simple disulfide: pdb=" SG CYSB4 123 " - pdb=" SG CYSB4 125 " distance=2.04 Simple disulfide: pdb=" SG CYSb4 123 " - pdb=" SG CYSb4 125 " distance=2.03 Simple disulfide: pdb=" SG CYSB5 123 " - pdb=" SG CYSB5 125 " distance=2.03 Simple disulfide: pdb=" SG CYSb5 123 " - pdb=" SG CYSb5 125 " 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: 12.57 Conformation dependent library (CDL) restraints added in 6.4 seconds 15732 Ramachandran restraints generated. 7866 Oldfield, 0 Emsley, 7866 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 14652 Finding SS restraints... Secondary structure from input PDB file: 286 helices and 73 sheets defined 47.0% alpha, 12.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 5.11 Creating SS restraints... Processing helix chain 'f' and resid 8 through 24 Processing helix chain 'f' and resid 68 through 73 Processing helix chain 'W' and resid 3 through 19 Processing helix chain 'W' and resid 40 through 54 removed outlier: 3.515A pdb=" N THR W 54 " --> pdb=" O LEU W 50 " (cutoff:3.500A) Processing helix chain 'w' and resid 3 through 19 Processing helix chain 'w' and resid 39 through 54 removed outlier: 3.920A pdb=" N LEU w 43 " --> pdb=" O SER w 39 " (cutoff:3.500A) Processing helix chain 'U' and resid 5 through 20 removed outlier: 3.677A pdb=" N HIS U 20 " --> pdb=" O ALA U 16 " (cutoff:3.500A) Processing helix chain 'U' and resid 76 through 87 removed outlier: 4.090A pdb=" N LEU U 80 " --> pdb=" O PRO U 76 " (cutoff:3.500A) Processing helix chain 'U' and resid 90 through 94 removed outlier: 4.392A pdb=" N ASP U 94 " --> pdb=" O VAL U 91 " (cutoff:3.500A) Processing helix chain 'U' and resid 95 through 102 Processing helix chain 'B' and resid 44 through 50 Processing helix chain 'B' and resid 52 through 66 Processing helix chain 'B' and resid 67 through 82 removed outlier: 3.681A pdb=" N VAL B 82 " --> pdb=" O GLN B 78 " (cutoff:3.500A) Processing helix chain 'B' and resid 93 through 98 Processing helix chain 'B' and resid 100 through 120 Processing helix chain 'B' and resid 133 through 149 Processing helix chain 'B' and resid 173 through 177 Processing helix chain 'B' and resid 179 through 183 Processing helix chain 'B' and resid 249 through 253 removed outlier: 3.692A pdb=" N SER B 253 " --> pdb=" O VAL B 250 " (cutoff:3.500A) Processing helix chain 'B' and resid 254 through 278 removed outlier: 3.858A pdb=" N TYR B 278 " --> pdb=" O VAL B 274 " (cutoff:3.500A) Processing helix chain 'B' and resid 287 through 296 Processing helix chain 'B' and resid 351 through 367 Processing helix chain 'B' and resid 369 through 375 Processing helix chain 'B' and resid 381 through 403 Processing helix chain 'B' and resid 403 through 422 removed outlier: 3.719A pdb=" N GLU B 418 " --> pdb=" O CYS B 414 " (cutoff:3.500A) Processing helix chain 'B' and resid 438 through 443 Processing helix chain 'B' and resid 457 through 471 Processing helix chain 'B' and resid 474 through 482 Processing helix chain 'B' and resid 485 through 504 Processing helix chain 'b' and resid 44 through 50 Processing helix chain 'b' and resid 52 through 66 Processing helix chain 'b' and resid 67 through 82 Processing helix chain 'b' and resid 93 through 98 removed outlier: 3.806A pdb=" N LEU b 97 " --> pdb=" O SER b 93 " (cutoff:3.500A) Processing helix chain 'b' and resid 100 through 120 removed outlier: 3.536A pdb=" N GLU b 120 " --> pdb=" O LYS b 116 " (cutoff:3.500A) Processing helix chain 'b' and resid 133 through 149 Processing helix chain 'b' and resid 173 through 177 Processing helix chain 'b' and resid 179 through 183 Processing helix chain 'b' and resid 249 through 253 removed outlier: 3.885A pdb=" N SER b 253 " --> pdb=" O VAL b 250 " (cutoff:3.500A) Processing helix chain 'b' and resid 254 through 278 removed outlier: 3.806A pdb=" N TYR b 278 " --> pdb=" O VAL b 274 " (cutoff:3.500A) Processing helix chain 'b' and resid 287 through 295 Processing helix chain 'b' and resid 350 through 367 Processing helix chain 'b' and resid 369 through 375 Processing helix chain 'b' and resid 381 through 403 Processing helix chain 'b' and resid 403 through 422 removed outlier: 3.612A pdb=" N GLU b 418 " --> pdb=" O CYS b 414 " (cutoff:3.500A) Processing helix chain 'b' and resid 438 through 443 Processing helix chain 'b' and resid 457 through 471 Processing helix chain 'b' and resid 474 through 482 Processing helix chain 'b' and resid 485 through 504 Processing helix chain 'f1' and resid 8 through 23 Processing helix chain 'f1' and resid 69 through 73 removed outlier: 3.880A pdb=" N ARGf1 73 " --> pdb=" O ASPf1 70 " (cutoff:3.500A) Processing helix chain 'W1' and resid 3 through 19 Processing helix chain 'W1' and resid 39 through 54 Processing helix chain 'w1' and resid 3 through 19 Processing helix chain 'w1' and resid 40 through 54 Processing helix chain 'U1' and resid 5 through 19 Processing helix chain 'U1' and resid 76 through 85 removed outlier: 3.617A pdb=" N LEUU1 80 " --> pdb=" O PROU1 76 " (cutoff:3.500A) Processing helix chain 'U1' and resid 90 through 94 removed outlier: 4.382A pdb=" N ASPU1 94 " --> pdb=" O VALU1 91 " (cutoff:3.500A) Processing helix chain 'U1' and resid 95 through 102 Processing helix chain 'B1' and resid 44 through 50 Processing helix chain 'B1' and resid 52 through 66 Processing helix chain 'B1' and resid 67 through 82 removed outlier: 3.600A pdb=" N VALB1 82 " --> pdb=" O GLNB1 78 " (cutoff:3.500A) Processing helix chain 'B1' and resid 93 through 98 Processing helix chain 'B1' and resid 100 through 120 removed outlier: 3.888A pdb=" N GLUB1 120 " --> pdb=" O LYSB1 116 " (cutoff:3.500A) Processing helix chain 'B1' and resid 133 through 149 Processing helix chain 'B1' and resid 173 through 177 Processing helix chain 'B1' and resid 179 through 183 Processing helix chain 'B1' and resid 249 through 253 removed outlier: 3.637A pdb=" N SERB1 253 " --> pdb=" O VALB1 250 " (cutoff:3.500A) Processing helix chain 'B1' and resid 254 through 276 removed outlier: 4.056A pdb=" N LEUB1 261 " --> pdb=" O GLNB1 257 " (cutoff:3.500A) Processing helix chain 'B1' and resid 287 through 296 Processing helix chain 'B1' and resid 350 through 367 Processing helix chain 'B1' and resid 369 through 375 Processing helix chain 'B1' and resid 381 through 403 Processing helix chain 'B1' and resid 403 through 422 removed outlier: 3.562A pdb=" N GLUB1 418 " --> pdb=" O CYSB1 414 " (cutoff:3.500A) Processing helix chain 'B1' and resid 438 through 443 Processing helix chain 'B1' and resid 457 through 470 Processing helix chain 'B1' and resid 474 through 482 Processing helix chain 'B1' and resid 485 through 504 removed outlier: 3.529A pdb=" N ILEB1 489 " --> pdb=" O ASPB1 485 " (cutoff:3.500A) Processing helix chain 'b1' and resid 44 through 50 Processing helix chain 'b1' and resid 52 through 67 Processing helix chain 'b1' and resid 67 through 82 removed outlier: 3.515A pdb=" N VALb1 82 " --> pdb=" O GLNb1 78 " (cutoff:3.500A) Processing helix chain 'b1' and resid 93 through 98 Processing helix chain 'b1' and resid 100 through 120 removed outlier: 3.570A pdb=" N GLUb1 120 " --> pdb=" O LYSb1 116 " (cutoff:3.500A) Processing helix chain 'b1' and resid 133 through 149 Processing helix chain 'b1' and resid 173 through 177 Processing helix chain 'b1' and resid 179 through 183 Processing helix chain 'b1' and resid 249 through 253 removed outlier: 3.893A pdb=" N SERb1 253 " --> pdb=" O VALb1 250 " (cutoff:3.500A) Processing helix chain 'b1' and resid 254 through 278 Processing helix chain 'b1' and resid 287 through 295 Processing helix chain 'b1' and resid 350 through 367 Processing helix chain 'b1' and resid 369 through 375 Processing helix chain 'b1' and resid 381 through 403 Processing helix chain 'b1' and resid 403 through 422 removed outlier: 3.780A pdb=" N GLUb1 418 " --> pdb=" O CYSb1 414 " (cutoff:3.500A) Processing helix chain 'b1' and resid 438 through 443 Processing helix chain 'b1' and resid 457 through 470 Processing helix chain 'b1' and resid 474 through 483 Processing helix chain 'b1' and resid 485 through 504 Processing helix chain 'f2' and resid 8 through 23 Processing helix chain 'W2' and resid 3 through 19 Processing helix chain 'W2' and resid 40 through 54 Processing helix chain 'w2' and resid 3 through 19 Processing helix chain 'w2' and resid 39 through 54 removed outlier: 3.531A pdb=" N LEUw2 43 " --> pdb=" O SERw2 39 " (cutoff:3.500A) Processing helix chain 'U2' and resid 5 through 20 removed outlier: 3.694A pdb=" N HISU2 20 " --> pdb=" O ALAU2 16 " (cutoff:3.500A) Processing helix chain 'U2' and resid 76 through 85 removed outlier: 4.129A pdb=" N LEUU2 80 " --> pdb=" O PROU2 76 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N GLUU2 85 " --> pdb=" O ASPU2 81 " (cutoff:3.500A) Processing helix chain 'U2' and resid 90 through 94 removed outlier: 3.779A pdb=" N ASPU2 94 " --> pdb=" O VALU2 91 " (cutoff:3.500A) Processing helix chain 'U2' and resid 95 through 102 Processing helix chain 'B2' and resid 44 through 50 Processing helix chain 'B2' and resid 52 through 66 Processing helix chain 'B2' and resid 67 through 82 removed outlier: 3.627A pdb=" N VALB2 82 " --> pdb=" O GLNB2 78 " (cutoff:3.500A) Processing helix chain 'B2' and resid 93 through 98 Processing helix chain 'B2' and resid 100 through 120 removed outlier: 3.541A pdb=" N GLUB2 120 " --> pdb=" O LYSB2 116 " (cutoff:3.500A) Processing helix chain 'B2' and resid 133 through 148 Processing helix chain 'B2' and resid 173 through 177 Processing helix chain 'B2' and resid 179 through 183 Processing helix chain 'B2' and resid 249 through 253 removed outlier: 3.707A pdb=" N SERB2 253 " --> pdb=" O VALB2 250 " (cutoff:3.500A) Processing helix chain 'B2' and resid 254 through 278 removed outlier: 3.638A pdb=" N TYRB2 278 " --> pdb=" O VALB2 274 " (cutoff:3.500A) Processing helix chain 'B2' and resid 287 through 296 Processing helix chain 'B2' and resid 350 through 367 Processing helix chain 'B2' and resid 369 through 375 Processing helix chain 'B2' and resid 381 through 403 Processing helix chain 'B2' and resid 403 through 422 removed outlier: 3.532A pdb=" N GLUB2 418 " --> pdb=" O CYSB2 414 " (cutoff:3.500A) Processing helix chain 'B2' and resid 438 through 443 Processing helix chain 'B2' and resid 457 through 471 removed outlier: 3.701A pdb=" N VALB2 461 " --> pdb=" O GLYB2 457 " (cutoff:3.500A) Processing helix chain 'B2' and resid 474 through 482 Processing helix chain 'B2' and resid 485 through 504 removed outlier: 3.742A pdb=" N ILEB2 489 " --> pdb=" O ASPB2 485 " (cutoff:3.500A) Processing helix chain 'b2' and resid 44 through 50 Processing helix chain 'b2' and resid 52 through 67 Processing helix chain 'b2' and resid 67 through 82 Processing helix chain 'b2' and resid 93 through 98 removed outlier: 3.598A pdb=" N LEUb2 97 " --> pdb=" O SERb2 93 " (cutoff:3.500A) Processing helix chain 'b2' and resid 100 through 120 removed outlier: 3.542A pdb=" N GLUb2 120 " --> pdb=" O LYSb2 116 " (cutoff:3.500A) Processing helix chain 'b2' and resid 133 through 149 Processing helix chain 'b2' and resid 173 through 177 Processing helix chain 'b2' and resid 179 through 183 Processing helix chain 'b2' and resid 249 through 253 removed outlier: 3.735A pdb=" N SERb2 253 " --> pdb=" O VALb2 250 " (cutoff:3.500A) Processing helix chain 'b2' and resid 254 through 277 Processing helix chain 'b2' and resid 287 through 295 Processing helix chain 'b2' and resid 350 through 367 Processing helix chain 'b2' and resid 369 through 375 Processing helix chain 'b2' and resid 381 through 403 Processing helix chain 'b2' and resid 403 through 422 removed outlier: 3.650A pdb=" N GLUb2 418 " --> pdb=" O CYSb2 414 " (cutoff:3.500A) Processing helix chain 'b2' and resid 438 through 443 Processing helix chain 'b2' and resid 457 through 471 Processing helix chain 'b2' and resid 474 through 483 Processing helix chain 'b2' and resid 485 through 504 Processing helix chain 'f3' and resid 8 through 23 Processing helix chain 'f3' and resid 70 through 73 removed outlier: 3.516A pdb=" N ARGf3 73 " --> pdb=" O ASPf3 70 " (cutoff:3.500A) No H-bonds generated for 'chain 'f3' and resid 70 through 73' Processing helix chain 'W3' and resid 3 through 19 Processing helix chain 'W3' and resid 39 through 54 Processing helix chain 'w3' and resid 3 through 19 Processing helix chain 'w3' and resid 39 through 54 Processing helix chain 'U3' and resid 5 through 20 removed outlier: 4.008A pdb=" N HISU3 20 " --> pdb=" O ALAU3 16 " (cutoff:3.500A) Processing helix chain 'U3' and resid 76 through 87 removed outlier: 4.184A pdb=" N LEUU3 80 " --> pdb=" O PROU3 76 " (cutoff:3.500A) Processing helix chain 'U3' and resid 88 through 93 Processing helix chain 'U3' and resid 95 through 102 Processing helix chain 'B3' and resid 44 through 50 Processing helix chain 'B3' and resid 52 through 67 Processing helix chain 'B3' and resid 67 through 82 removed outlier: 3.613A pdb=" N VALB3 82 " --> pdb=" O GLNB3 78 " (cutoff:3.500A) Processing helix chain 'B3' and resid 93 through 98 Processing helix chain 'B3' and resid 100 through 120 removed outlier: 3.749A pdb=" N GLUB3 120 " --> pdb=" O LYSB3 116 " (cutoff:3.500A) Processing helix chain 'B3' and resid 133 through 149 Processing helix chain 'B3' and resid 173 through 177 Processing helix chain 'B3' and resid 179 through 183 Processing helix chain 'B3' and resid 249 through 253 removed outlier: 3.694A pdb=" N SERB3 253 " --> pdb=" O VALB3 250 " (cutoff:3.500A) Processing helix chain 'B3' and resid 254 through 278 removed outlier: 3.995A pdb=" N TYRB3 278 " --> pdb=" O VALB3 274 " (cutoff:3.500A) Processing helix chain 'B3' and resid 287 through 296 Processing helix chain 'B3' and resid 350 through 367 Processing helix chain 'B3' and resid 369 through 375 Processing helix chain 'B3' and resid 381 through 403 Processing helix chain 'B3' and resid 403 through 422 removed outlier: 3.622A pdb=" N GLUB3 418 " --> pdb=" O CYSB3 414 " (cutoff:3.500A) Processing helix chain 'B3' and resid 438 through 443 Processing helix chain 'B3' and resid 457 through 471 Processing helix chain 'B3' and resid 474 through 482 Processing helix chain 'B3' and resid 485 through 504 Processing helix chain 'b3' and resid 44 through 50 Processing helix chain 'b3' and resid 52 through 67 Processing helix chain 'b3' and resid 67 through 82 removed outlier: 3.595A pdb=" N VALb3 82 " --> pdb=" O GLNb3 78 " (cutoff:3.500A) Processing helix chain 'b3' and resid 93 through 98 Processing helix chain 'b3' and resid 100 through 120 removed outlier: 3.580A pdb=" N GLUb3 120 " --> pdb=" O LYSb3 116 " (cutoff:3.500A) Processing helix chain 'b3' and resid 133 through 149 Processing helix chain 'b3' and resid 173 through 177 Processing helix chain 'b3' and resid 179 through 183 Processing helix chain 'b3' and resid 249 through 253 removed outlier: 3.895A pdb=" N SERb3 253 " --> pdb=" O VALb3 250 " (cutoff:3.500A) Processing helix chain 'b3' and resid 254 through 277 Processing helix chain 'b3' and resid 287 through 295 Processing helix chain 'b3' and resid 350 through 367 Processing helix chain 'b3' and resid 369 through 375 Processing helix chain 'b3' and resid 381 through 403 Processing helix chain 'b3' and resid 403 through 422 removed outlier: 3.666A pdb=" N GLUb3 418 " --> pdb=" O CYSb3 414 " (cutoff:3.500A) Processing helix chain 'b3' and resid 438 through 443 Processing helix chain 'b3' and resid 457 through 470 Processing helix chain 'b3' and resid 474 through 483 Processing helix chain 'b3' and resid 485 through 504 Processing helix chain 'f4' and resid 8 through 23 Processing helix chain 'f4' and resid 69 through 73 removed outlier: 3.543A pdb=" N ARGf4 73 " --> pdb=" O THRf4 69 " (cutoff:3.500A) No H-bonds generated for 'chain 'f4' and resid 69 through 73' Processing helix chain 'W4' and resid 3 through 20 Processing helix chain 'W4' and resid 40 through 53 Processing helix chain 'w4' and resid 3 through 20 removed outlier: 3.659A pdb=" N GLYw4 20 " --> pdb=" O ASPw4 16 " (cutoff:3.500A) Processing helix chain 'w4' and resid 40 through 54 Processing helix chain 'U4' and resid 5 through 20 removed outlier: 3.845A pdb=" N HISU4 20 " --> pdb=" O ALAU4 16 " (cutoff:3.500A) Processing helix chain 'U4' and resid 76 through 88 Processing helix chain 'U4' and resid 89 through 94 removed outlier: 3.705A pdb=" N METU4 92 " --> pdb=" O TYRU4 89 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N ASPU4 94 " --> pdb=" O VALU4 91 " (cutoff:3.500A) Processing helix chain 'U4' and resid 95 through 102 Processing helix chain 'B4' and resid 44 through 50 Processing helix chain 'B4' and resid 52 through 66 Processing helix chain 'B4' and resid 67 through 82 removed outlier: 3.651A pdb=" N VALB4 82 " --> pdb=" O GLNB4 78 " (cutoff:3.500A) Processing helix chain 'B4' and resid 93 through 98 Processing helix chain 'B4' and resid 100 through 120 removed outlier: 3.858A pdb=" N GLUB4 120 " --> pdb=" O LYSB4 116 " (cutoff:3.500A) Processing helix chain 'B4' and resid 133 through 148 Processing helix chain 'B4' and resid 173 through 177 Processing helix chain 'B4' and resid 179 through 183 removed outlier: 3.557A pdb=" N THRB4 183 " --> pdb=" O PROB4 180 " (cutoff:3.500A) Processing helix chain 'B4' and resid 249 through 253 removed outlier: 3.572A pdb=" N SERB4 253 " --> pdb=" O VALB4 250 " (cutoff:3.500A) Processing helix chain 'B4' and resid 254 through 276 Processing helix chain 'B4' and resid 287 through 296 Processing helix chain 'B4' and resid 350 through 367 Processing helix chain 'B4' and resid 369 through 375 Processing helix chain 'B4' and resid 381 through 403 Processing helix chain 'B4' and resid 403 through 422 removed outlier: 3.665A pdb=" N GLUB4 418 " --> pdb=" O CYSB4 414 " (cutoff:3.500A) Processing helix chain 'B4' and resid 438 through 443 Processing helix chain 'B4' and resid 457 through 471 Processing helix chain 'B4' and resid 474 through 482 Processing helix chain 'B4' and resid 485 through 504 Processing helix chain 'b4' and resid 44 through 50 Processing helix chain 'b4' and resid 52 through 67 Processing helix chain 'b4' and resid 67 through 82 Processing helix chain 'b4' and resid 93 through 98 Processing helix chain 'b4' and resid 100 through 120 removed outlier: 3.593A pdb=" N GLUb4 120 " --> pdb=" O LYSb4 116 " (cutoff:3.500A) Processing helix chain 'b4' and resid 133 through 149 Processing helix chain 'b4' and resid 173 through 177 Processing helix chain 'b4' and resid 179 through 183 Processing helix chain 'b4' and resid 249 through 253 removed outlier: 3.850A pdb=" N SERb4 253 " --> pdb=" O VALb4 250 " (cutoff:3.500A) Processing helix chain 'b4' and resid 254 through 277 Processing helix chain 'b4' and resid 287 through 295 Processing helix chain 'b4' and resid 350 through 367 Processing helix chain 'b4' and resid 369 through 375 Processing helix chain 'b4' and resid 381 through 403 Processing helix chain 'b4' and resid 403 through 422 removed outlier: 3.667A pdb=" N GLUb4 418 " --> pdb=" O CYSb4 414 " (cutoff:3.500A) Processing helix chain 'b4' and resid 438 through 443 Processing helix chain 'b4' and resid 457 through 470 Processing helix chain 'b4' and resid 474 through 482 Processing helix chain 'b4' and resid 485 through 504 Processing helix chain 'f5' and resid 8 through 23 Processing helix chain 'f5' and resid 69 through 73 removed outlier: 3.937A pdb=" N ARGf5 73 " --> pdb=" O ASPf5 70 " (cutoff:3.500A) Processing helix chain 'W5' and resid 3 through 19 Processing helix chain 'W5' and resid 39 through 54 removed outlier: 3.533A pdb=" N THRW5 54 " --> pdb=" O LEUW5 50 " (cutoff:3.500A) Processing helix chain 'w5' and resid 3 through 20 removed outlier: 3.607A pdb=" N GLYw5 20 " --> pdb=" O ASPw5 16 " (cutoff:3.500A) Processing helix chain 'w5' and resid 39 through 54 Processing helix chain 'U5' and resid 5 through 19 Processing helix chain 'U5' and resid 76 through 87 removed outlier: 3.959A pdb=" N LEUU5 80 " --> pdb=" O PROU5 76 " (cutoff:3.500A) Processing helix chain 'U5' and resid 95 through 102 Processing helix chain 'B5' and resid 44 through 50 Processing helix chain 'B5' and resid 52 through 67 Processing helix chain 'B5' and resid 67 through 82 removed outlier: 3.730A pdb=" N VALB5 82 " --> pdb=" O GLNB5 78 " (cutoff:3.500A) Processing helix chain 'B5' and resid 93 through 98 Processing helix chain 'B5' and resid 100 through 120 removed outlier: 3.642A pdb=" N GLUB5 120 " --> pdb=" O LYSB5 116 " (cutoff:3.500A) Processing helix chain 'B5' and resid 133 through 149 Processing helix chain 'B5' and resid 173 through 177 Processing helix chain 'B5' and resid 179 through 183 Processing helix chain 'B5' and resid 249 through 253 removed outlier: 3.625A pdb=" N SERB5 253 " --> pdb=" O VALB5 250 " (cutoff:3.500A) Processing helix chain 'B5' and resid 254 through 278 removed outlier: 3.888A pdb=" N TYRB5 278 " --> pdb=" O VALB5 274 " (cutoff:3.500A) Processing helix chain 'B5' and resid 287 through 296 Processing helix chain 'B5' and resid 350 through 367 Processing helix chain 'B5' and resid 369 through 375 Processing helix chain 'B5' and resid 381 through 403 Processing helix chain 'B5' and resid 403 through 422 removed outlier: 3.645A pdb=" N GLUB5 418 " --> pdb=" O CYSB5 414 " (cutoff:3.500A) Processing helix chain 'B5' and resid 438 through 443 Processing helix chain 'B5' and resid 457 through 471 Processing helix chain 'B5' and resid 474 through 482 Processing helix chain 'B5' and resid 486 through 504 Processing helix chain 'b5' and resid 44 through 50 Processing helix chain 'b5' and resid 52 through 67 Processing helix chain 'b5' and resid 67 through 82 Processing helix chain 'b5' and resid 93 through 98 Processing helix chain 'b5' and resid 100 through 120 removed outlier: 3.543A pdb=" N GLUb5 120 " --> pdb=" O LYSb5 116 " (cutoff:3.500A) Processing helix chain 'b5' and resid 133 through 149 Processing helix chain 'b5' and resid 173 through 177 Processing helix chain 'b5' and resid 179 through 183 Processing helix chain 'b5' and resid 249 through 253 removed outlier: 3.811A pdb=" N SERb5 253 " --> pdb=" O VALb5 250 " (cutoff:3.500A) Processing helix chain 'b5' and resid 254 through 277 Processing helix chain 'b5' and resid 287 through 295 Processing helix chain 'b5' and resid 350 through 367 Processing helix chain 'b5' and resid 369 through 375 Processing helix chain 'b5' and resid 381 through 403 Processing helix chain 'b5' and resid 403 through 422 removed outlier: 3.755A pdb=" N GLUb5 418 " --> pdb=" O CYSb5 414 " (cutoff:3.500A) Processing helix chain 'b5' and resid 438 through 443 Processing helix chain 'b5' and resid 457 through 469 Processing helix chain 'b5' and resid 474 through 483 Processing helix chain 'b5' and resid 485 through 504 Processing sheet with id=AA1, first strand: chain 'f' and resid 37 through 41 removed outlier: 3.640A pdb=" N ALA f 37 " --> pdb=" O ILE f 29 " (cutoff:3.500A) removed outlier: 7.037A pdb=" N TRP f 104 " --> pdb=" O ASP f 91 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'f' and resid 47 through 48 Processing sheet with id=AA3, first strand: chain 'W' and resid 23 through 28 removed outlier: 5.798A pdb=" N ALA W 24 " --> pdb=" O PHE W 35 " (cutoff:3.500A) removed outlier: 6.813A pdb=" N ARG W 32 " --> pdb=" O VALw5 26 " (cutoff:3.500A) removed outlier: 4.601A pdb=" N VALw5 26 " --> pdb=" O ARG W 32 " (cutoff:3.500A) removed outlier: 6.547A pdb=" N GLU W 34 " --> pdb=" O ALAw5 24 " (cutoff:3.500A) removed outlier: 5.418A pdb=" N ALAw5 24 " --> pdb=" O PHEw5 35 " (cutoff:3.500A) removed outlier: 6.597A pdb=" N ARGw5 32 " --> pdb=" O VALW5 26 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N VALW5 26 " --> pdb=" O ARGw5 32 " (cutoff:3.500A) removed outlier: 6.605A pdb=" N GLUw5 34 " --> pdb=" O ALAW5 24 " (cutoff:3.500A) removed outlier: 5.848A pdb=" N ALAW5 24 " --> pdb=" O PHEW5 35 " (cutoff:3.500A) removed outlier: 7.242A pdb=" N ARGW5 32 " --> pdb=" O VALw4 26 " (cutoff:3.500A) removed outlier: 5.013A pdb=" N VALw4 26 " --> pdb=" O ARGW5 32 " (cutoff:3.500A) removed outlier: 6.866A pdb=" N GLUW5 34 " --> pdb=" O ALAw4 24 " (cutoff:3.500A) removed outlier: 5.567A pdb=" N ALAw4 24 " --> pdb=" O PHEw4 35 " (cutoff:3.500A) removed outlier: 5.856A pdb=" N ALAW4 24 " --> pdb=" O PHEW4 35 " (cutoff:3.500A) removed outlier: 6.955A pdb=" N ARGW4 32 " --> pdb=" O VALw3 26 " (cutoff:3.500A) removed outlier: 4.705A pdb=" N VALw3 26 " --> pdb=" O ARGW4 32 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N GLUW4 34 " --> pdb=" O ALAw3 24 " (cutoff:3.500A) removed outlier: 5.431A pdb=" N ALAw3 24 " --> pdb=" O PHEw3 35 " (cutoff:3.500A) removed outlier: 6.756A pdb=" N ARGw3 32 " --> pdb=" O VALW3 26 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N VALW3 26 " --> pdb=" O ARGw3 32 " (cutoff:3.500A) removed outlier: 6.519A pdb=" N GLUw3 34 " --> pdb=" O ALAW3 24 " (cutoff:3.500A) removed outlier: 5.888A pdb=" N ALAW3 24 " --> pdb=" O PHEW3 35 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N THRw2 25 " --> pdb=" O GLUW3 34 " (cutoff:3.500A) removed outlier: 5.818A pdb=" N ALAw2 24 " --> pdb=" O PHEw2 35 " (cutoff:3.500A) removed outlier: 5.818A pdb=" N ALAW2 24 " --> pdb=" O PHEW2 35 " (cutoff:3.500A) removed outlier: 6.920A pdb=" N ARGW2 32 " --> pdb=" O VALw1 26 " (cutoff:3.500A) removed outlier: 4.660A pdb=" N VALw1 26 " --> pdb=" O ARGW2 32 " (cutoff:3.500A) removed outlier: 6.769A pdb=" N GLUW2 34 " --> pdb=" O ALAw1 24 " (cutoff:3.500A) removed outlier: 5.563A pdb=" N ALAw1 24 " --> pdb=" O PHEw1 35 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N ARGw1 32 " --> pdb=" O VALW1 26 " (cutoff:3.500A) removed outlier: 4.654A pdb=" N VALW1 26 " --> pdb=" O ARGw1 32 " (cutoff:3.500A) removed outlier: 6.725A pdb=" N GLUw1 34 " --> pdb=" O ALAW1 24 " (cutoff:3.500A) removed outlier: 5.833A pdb=" N ALAW1 24 " --> pdb=" O PHEW1 35 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N ARGW1 32 " --> pdb=" O VAL w 26 " (cutoff:3.500A) removed outlier: 4.758A pdb=" N VAL w 26 " --> pdb=" O ARGW1 32 " (cutoff:3.500A) removed outlier: 6.815A pdb=" N GLUW1 34 " --> pdb=" O ALA w 24 " (cutoff:3.500A) removed outlier: 5.519A pdb=" N ALA w 24 " --> pdb=" O PHE w 35 " (cutoff:3.500A) removed outlier: 6.744A pdb=" N ARG w 32 " --> pdb=" O VAL W 26 " (cutoff:3.500A) removed outlier: 4.703A pdb=" N VAL W 26 " --> pdb=" O ARG w 32 " (cutoff:3.500A) removed outlier: 6.868A pdb=" N GLU w 34 " --> pdb=" O ALA W 24 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'U' and resid 26 through 28 removed outlier: 7.127A pdb=" N PHE U 27 " --> pdb=" O VAL U 44 " (cutoff:3.500A) removed outlier: 9.066A pdb=" N LEU U 46 " --> pdb=" O PHE U 27 " (cutoff:3.500A) removed outlier: 6.216A pdb=" N GLN U 62 " --> pdb=" O ALA U 49 " (cutoff:3.500A) removed outlier: 7.204A pdb=" N TRP U 121 " --> pdb=" O ARG U 114 " (cutoff:3.500A) removed outlier: 5.191A pdb=" N ARG U 114 " --> pdb=" O TRP U 121 " (cutoff:3.500A) removed outlier: 7.037A pdb=" N SER U 123 " --> pdb=" O TYR U 112 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N TYR U 112 " --> pdb=" O SER U 123 " (cutoff:3.500A) removed outlier: 6.512A pdb=" N ASP U 125 " --> pdb=" O TYR U 110 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N TYR U 110 " --> pdb=" O ASP U 125 " (cutoff:3.500A) removed outlier: 6.632A pdb=" N THR U 127 " --> pdb=" O SER U 108 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N SER U 104 " --> pdb=" O THR U 131 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 87 through 90 Processing sheet with id=AA6, first strand: chain 'B' and resid 167 through 172 removed outlier: 3.922A pdb=" N PHE B 152 " --> pdb=" O VAL B 172 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 189 through 190 removed outlier: 6.844A pdb=" N GLN B 194 " --> pdb=" O LEU B 202 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 338 through 341 removed outlier: 8.370A pdb=" N LEUb5 333 " --> pdb=" O ALA B 280 " (cutoff:3.500A) removed outlier: 6.415A pdb=" N ILE B 282 " --> pdb=" O LEUb5 333 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 332 through 333 Processing sheet with id=AB1, first strand: chain 'b' and resid 87 through 90 Processing sheet with id=AB2, first strand: chain 'b' and resid 167 through 172 removed outlier: 4.105A pdb=" N PHE b 152 " --> pdb=" O VAL b 172 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'b' and resid 189 through 190 removed outlier: 3.526A pdb=" N ARG b 190 " --> pdb=" O VAL b 193 " (cutoff:3.500A) removed outlier: 6.882A pdb=" N GLN b 194 " --> pdb=" O LEU b 202 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'f1' and resid 37 through 41 removed outlier: 3.611A pdb=" N ALAf1 37 " --> pdb=" O ILEf1 29 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N TRPf1 104 " --> pdb=" O ASPf1 91 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'f1' and resid 47 through 48 Processing sheet with id=AB6, first strand: chain 'U1' and resid 41 through 50 removed outlier: 6.203A pdb=" N GLNU1 62 " --> pdb=" O ALAU1 49 " (cutoff:3.500A) removed outlier: 7.533A pdb=" N TRPU1 121 " --> pdb=" O ARGU1 114 " (cutoff:3.500A) removed outlier: 5.362A pdb=" N ARGU1 114 " --> pdb=" O TRPU1 121 " (cutoff:3.500A) removed outlier: 7.025A pdb=" N SERU1 123 " --> pdb=" O TYRU1 112 " (cutoff:3.500A) removed outlier: 4.749A pdb=" N TYRU1 112 " --> pdb=" O SERU1 123 " (cutoff:3.500A) removed outlier: 6.525A pdb=" N ASPU1 125 " --> pdb=" O TYRU1 110 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N TYRU1 110 " --> pdb=" O ASPU1 125 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N THRU1 127 " --> pdb=" O SERU1 108 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'B1' and resid 87 through 90 Processing sheet with id=AB8, first strand: chain 'B1' and resid 167 through 172 removed outlier: 4.012A pdb=" N PHEB1 152 " --> pdb=" O VALB1 172 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'B1' and resid 189 through 190 removed outlier: 3.534A pdb=" N GLYB1 203 " --> pdb=" O GLNB1 194 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'B1' and resid 280 through 282 Processing sheet with id=AC2, first strand: chain 'B1' and resid 332 through 333 Processing sheet with id=AC3, first strand: chain 'b1' and resid 87 through 90 Processing sheet with id=AC4, first strand: chain 'b1' and resid 167 through 172 removed outlier: 3.772A pdb=" N PHEb1 152 " --> pdb=" O VALb1 172 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'b1' and resid 189 through 190 removed outlier: 3.768A pdb=" N GLYb1 203 " --> pdb=" O GLNb1 194 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'f2' and resid 37 through 40 removed outlier: 3.997A pdb=" N ALAf2 37 " --> pdb=" O ILEf2 29 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N THRf2 30 " --> pdb=" O THRf2 80 " (cutoff:3.500A) removed outlier: 6.982A pdb=" N TRPf2 104 " --> pdb=" O ASPf2 91 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'w2' and resid 66 through 67 Processing sheet with id=AC8, first strand: chain 'U2' and resid 41 through 50 removed outlier: 6.300A pdb=" N GLNU2 62 " --> pdb=" O ALAU2 49 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N TRPU2 121 " --> pdb=" O ARGU2 114 " (cutoff:3.500A) removed outlier: 5.150A pdb=" N ARGU2 114 " --> pdb=" O TRPU2 121 " (cutoff:3.500A) removed outlier: 7.022A pdb=" N SERU2 123 " --> pdb=" O TYRU2 112 " (cutoff:3.500A) removed outlier: 4.946A pdb=" N TYRU2 112 " --> pdb=" O SERU2 123 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ASPU2 125 " --> pdb=" O TYRU2 110 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N TYRU2 110 " --> pdb=" O ASPU2 125 " (cutoff:3.500A) removed outlier: 6.702A pdb=" N THRU2 127 " --> pdb=" O SERU2 108 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'B2' and resid 87 through 90 Processing sheet with id=AD1, first strand: chain 'B2' and resid 167 through 172 removed outlier: 4.004A pdb=" N PHEB2 152 " --> pdb=" O VALB2 172 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'B2' and resid 189 through 190 removed outlier: 6.862A pdb=" N GLNB2 194 " --> pdb=" O LEUB2 202 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'B2' and resid 281 through 282 Processing sheet with id=AD4, first strand: chain 'B2' and resid 332 through 333 Processing sheet with id=AD5, first strand: chain 'b2' and resid 87 through 90 Processing sheet with id=AD6, first strand: chain 'b2' and resid 167 through 172 removed outlier: 4.010A pdb=" N PHEb2 152 " --> pdb=" O VALb2 172 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'b2' and resid 189 through 190 removed outlier: 3.778A pdb=" N GLYb2 203 " --> pdb=" O GLNb2 194 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'f3' and resid 37 through 40 removed outlier: 3.985A pdb=" N ALAf3 37 " --> pdb=" O ILEf3 29 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ARGf3 92 " --> pdb=" O TRPf3 104 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'f3' and resid 47 through 48 Processing sheet with id=AE1, first strand: chain 'f3' and resid 67 through 68 Processing sheet with id=AE2, first strand: chain 'W3' and resid 65 through 67 Processing sheet with id=AE3, first strand: chain 'w3' and resid 65 through 67 Processing sheet with id=AE4, first strand: chain 'U3' and resid 41 through 50 removed outlier: 6.185A pdb=" N GLNU3 62 " --> pdb=" O ALAU3 49 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N TRPU3 121 " --> pdb=" O ARGU3 114 " (cutoff:3.500A) removed outlier: 5.415A pdb=" N ARGU3 114 " --> pdb=" O TRPU3 121 " (cutoff:3.500A) removed outlier: 7.132A pdb=" N SERU3 123 " --> pdb=" O TYRU3 112 " (cutoff:3.500A) removed outlier: 5.016A pdb=" N TYRU3 112 " --> pdb=" O SERU3 123 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N ASPU3 125 " --> pdb=" O TYRU3 110 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N TYRU3 110 " --> pdb=" O ASPU3 125 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N THRU3 127 " --> pdb=" O SERU3 108 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'B3' and resid 87 through 90 Processing sheet with id=AE6, first strand: chain 'B3' and resid 167 through 172 removed outlier: 4.057A pdb=" N PHEB3 152 " --> pdb=" O VALB3 172 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'B3' and resid 189 through 190 Processing sheet with id=AE8, first strand: chain 'B3' and resid 281 through 282 Processing sheet with id=AE9, first strand: chain 'B3' and resid 332 through 333 Processing sheet with id=AF1, first strand: chain 'b3' and resid 87 through 90 Processing sheet with id=AF2, first strand: chain 'b3' and resid 167 through 172 removed outlier: 3.892A pdb=" N PHEb3 152 " --> pdb=" O VALb3 172 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'b3' and resid 189 through 190 removed outlier: 6.753A pdb=" N GLNb3 194 " --> pdb=" O LEUb3 202 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'f4' and resid 37 through 40 removed outlier: 4.053A pdb=" N ALAf4 37 " --> pdb=" O ILEf4 29 " (cutoff:3.500A) removed outlier: 7.048A pdb=" N TRPf4 104 " --> pdb=" O ASPf4 91 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'f4' and resid 67 through 68 Processing sheet with id=AF6, first strand: chain 'w4' and resid 66 through 67 Processing sheet with id=AF7, first strand: chain 'U4' and resid 41 through 50 removed outlier: 6.019A pdb=" N GLNU4 62 " --> pdb=" O ALAU4 49 " (cutoff:3.500A) removed outlier: 7.264A pdb=" N TRPU4 121 " --> pdb=" O ARGU4 114 " (cutoff:3.500A) removed outlier: 5.312A pdb=" N ARGU4 114 " --> pdb=" O TRPU4 121 " (cutoff:3.500A) removed outlier: 7.029A pdb=" N SERU4 123 " --> pdb=" O TYRU4 112 " (cutoff:3.500A) removed outlier: 4.761A pdb=" N TYRU4 112 " --> pdb=" O SERU4 123 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N ASPU4 125 " --> pdb=" O TYRU4 110 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N TYRU4 110 " --> pdb=" O ASPU4 125 " (cutoff:3.500A) removed outlier: 6.594A pdb=" N THRU4 127 " --> pdb=" O SERU4 108 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'B4' and resid 87 through 90 Processing sheet with id=AF9, first strand: chain 'B4' and resid 167 through 172 removed outlier: 3.960A pdb=" N PHEB4 152 " --> pdb=" O VALB4 172 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'B4' and resid 189 through 190 removed outlier: 6.884A pdb=" N GLNB4 194 " --> pdb=" O LEUB4 202 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'B4' and resid 280 through 282 Processing sheet with id=AG3, first strand: chain 'B4' and resid 332 through 333 Processing sheet with id=AG4, first strand: chain 'b4' and resid 87 through 90 Processing sheet with id=AG5, first strand: chain 'b4' and resid 167 through 172 removed outlier: 3.973A pdb=" N PHEb4 152 " --> pdb=" O VALb4 172 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'b4' and resid 189 through 190 Processing sheet with id=AG7, first strand: chain 'f5' and resid 25 through 29 Processing sheet with id=AG8, first strand: chain 'f5' and resid 47 through 48 Processing sheet with id=AG9, first strand: chain 'f5' and resid 80 through 83 removed outlier: 7.193A pdb=" N TRPf5 104 " --> pdb=" O ASPf5 91 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'W5' and resid 65 through 67 Processing sheet with id=AH2, first strand: chain 'U5' and resid 41 through 50 removed outlier: 6.061A pdb=" N GLNU5 62 " --> pdb=" O ALAU5 49 " (cutoff:3.500A) removed outlier: 5.641A pdb=" N VALU5 129 " --> pdb=" O ALAU5 107 " (cutoff:3.500A) removed outlier: 5.574A pdb=" N ALAU5 107 " --> pdb=" O VALU5 129 " (cutoff:3.500A) removed outlier: 7.331A pdb=" N THRU5 131 " --> pdb=" O METU5 105 " (cutoff:3.500A) removed outlier: 5.820A pdb=" N METU5 105 " --> pdb=" O THRU5 131 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'B5' and resid 87 through 90 Processing sheet with id=AH4, first strand: chain 'B5' and resid 167 through 172 removed outlier: 3.951A pdb=" N PHEB5 152 " --> pdb=" O VALB5 172 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'B5' and resid 189 through 190 removed outlier: 6.929A pdb=" N GLNB5 194 " --> pdb=" O LEUB5 202 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'B5' and resid 281 through 282 Processing sheet with id=AH7, first strand: chain 'B5' and resid 332 through 333 Processing sheet with id=AH8, first strand: chain 'b5' and resid 87 through 90 Processing sheet with id=AH9, first strand: chain 'b5' and resid 167 through 172 removed outlier: 3.959A pdb=" N PHEb5 152 " --> pdb=" O VALb5 172 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'b5' and resid 189 through 190 removed outlier: 3.789A pdb=" N GLYb5 203 " --> pdb=" O GLNb5 194 " (cutoff:3.500A) 3156 hydrogen bonds defined for protein. 9015 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 22.16 Time building geometry restraints manager: 14.99 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 21365 1.34 - 1.46: 14798 1.46 - 1.58: 26864 1.58 - 1.70: 3 1.70 - 1.82: 618 Bond restraints: 63648 Sorted by residual: bond pdb=" CB PROU2 72 " pdb=" CG PROU2 72 " ideal model delta sigma weight residual 1.492 1.609 -0.117 5.00e-02 4.00e+02 5.51e+00 bond pdb=" CB PROU3 72 " pdb=" CG PROU3 72 " ideal model delta sigma weight residual 1.492 1.598 -0.106 5.00e-02 4.00e+02 4.51e+00 bond pdb=" CB PRO U 72 " pdb=" CG PRO U 72 " ideal model delta sigma weight residual 1.492 1.585 -0.093 5.00e-02 4.00e+02 3.44e+00 bond pdb=" CB METB4 397 " pdb=" CG METB4 397 " ideal model delta sigma weight residual 1.520 1.470 0.050 3.00e-02 1.11e+03 2.78e+00 bond pdb=" CA GLYU1 48 " pdb=" C GLYU1 48 " ideal model delta sigma weight residual 1.530 1.514 0.016 1.04e-02 9.25e+03 2.40e+00 ... (remaining 63643 not shown) Histogram of bond angle deviations from ideal: 0.00 - 3.39: 85257 3.39 - 6.78: 684 6.78 - 10.17: 108 10.17 - 13.56: 16 13.56 - 16.94: 5 Bond angle restraints: 86070 Sorted by residual: angle pdb=" CA PROU2 72 " pdb=" N PROU2 72 " pdb=" CD PROU2 72 " ideal model delta sigma weight residual 112.00 100.67 11.33 1.40e+00 5.10e-01 6.55e+01 angle pdb=" CA PROU3 72 " pdb=" N PROU3 72 " pdb=" CD PROU3 72 " ideal model delta sigma weight residual 112.00 102.99 9.01 1.40e+00 5.10e-01 4.14e+01 angle pdb=" CA PRO U 72 " pdb=" N PRO U 72 " pdb=" CD PRO U 72 " ideal model delta sigma weight residual 112.00 103.51 8.49 1.40e+00 5.10e-01 3.68e+01 angle pdb=" C THRB5 497 " pdb=" N METB5 498 " pdb=" CA METB5 498 " ideal model delta sigma weight residual 121.58 111.28 10.30 1.95e+00 2.63e-01 2.79e+01 angle pdb=" C ALAB2 320 " pdb=" CA ALAB2 320 " pdb=" CB ALAB2 320 " ideal model delta sigma weight residual 117.23 110.30 6.93 1.36e+00 5.41e-01 2.60e+01 ... (remaining 86065 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 18.03: 31856 18.03 - 36.05: 4614 36.05 - 54.08: 1125 54.08 - 72.10: 227 72.10 - 90.13: 134 Dihedral angle restraints: 37956 sinusoidal: 15126 harmonic: 22830 Sorted by residual: dihedral pdb=" CA PHEU4 39 " pdb=" C PHEU4 39 " pdb=" N PROU4 40 " pdb=" CA PROU4 40 " ideal model delta harmonic sigma weight residual -180.00 -115.96 -64.04 0 5.00e+00 4.00e-02 1.64e+02 dihedral pdb=" CA PHEU3 39 " pdb=" C PHEU3 39 " pdb=" N PROU3 40 " pdb=" CA PROU3 40 " ideal model delta harmonic sigma weight residual -180.00 -116.37 -63.63 0 5.00e+00 4.00e-02 1.62e+02 dihedral pdb=" CA PHEU1 39 " pdb=" C PHEU1 39 " pdb=" N PROU1 40 " pdb=" CA PROU1 40 " ideal model delta harmonic sigma weight residual -180.00 -117.22 -62.78 0 5.00e+00 4.00e-02 1.58e+02 ... (remaining 37953 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.062: 7848 0.062 - 0.125: 1121 0.125 - 0.187: 81 0.187 - 0.249: 15 0.249 - 0.312: 1 Chirality restraints: 9066 Sorted by residual: chirality pdb=" CG LEU B 413 " pdb=" CB LEU B 413 " pdb=" CD1 LEU B 413 " pdb=" CD2 LEU B 413 " both_signs ideal model delta sigma weight residual False -2.59 -2.28 -0.31 2.00e-01 2.50e+01 2.43e+00 chirality pdb=" CA PROW3 63 " pdb=" N PROW3 63 " pdb=" C PROW3 63 " pdb=" CB PROW3 63 " both_signs ideal model delta sigma weight residual False 2.72 2.48 0.24 2.00e-01 2.50e+01 1.40e+00 chirality pdb=" CA PROW2 63 " pdb=" N PROW2 63 " pdb=" C PROW2 63 " pdb=" CB PROW2 63 " both_signs ideal model delta sigma weight residual False 2.72 2.49 0.23 2.00e-01 2.50e+01 1.30e+00 ... (remaining 9063 not shown) Planarity restraints: 11430 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C PHEU2 39 " 0.108 5.00e-02 4.00e+02 1.66e-01 4.40e+01 pdb=" N PROU2 40 " -0.287 5.00e-02 4.00e+02 pdb=" CA PROU2 40 " 0.098 5.00e-02 4.00e+02 pdb=" CD PROU2 40 " 0.082 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LEUU2 71 " -0.099 5.00e-02 4.00e+02 1.41e-01 3.18e+01 pdb=" N PROU2 72 " 0.244 5.00e-02 4.00e+02 pdb=" CA PROU2 72 " -0.073 5.00e-02 4.00e+02 pdb=" CD PROU2 72 " -0.072 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LEU U 71 " -0.095 5.00e-02 4.00e+02 1.38e-01 3.05e+01 pdb=" N PRO U 72 " 0.238 5.00e-02 4.00e+02 pdb=" CA PRO U 72 " -0.073 5.00e-02 4.00e+02 pdb=" CD PRO U 72 " -0.070 5.00e-02 4.00e+02 ... (remaining 11427 not shown) Histogram of nonbonded interaction distances: 2.09 - 2.66: 1853 2.66 - 3.22: 64618 3.22 - 3.78: 107246 3.78 - 4.34: 134752 4.34 - 4.90: 220635 Nonbonded interactions: 529104 Sorted by model distance: nonbonded pdb=" OD1 ASPU1 81 " pdb=" OH TYRU1 112 " model vdw 2.094 3.040 nonbonded pdb=" OH TYRU1 110 " pdb=" OH TYRU1 112 " model vdw 2.117 3.040 nonbonded pdb=" O GLY B 350 " pdb=" OG1 THRb5 347 " model vdw 2.138 3.040 nonbonded pdb=" O VALU4 75 " pdb=" NH2 ARGU5 30 " model vdw 2.139 3.120 nonbonded pdb=" OE2 GLUB1 256 " pdb=" NE2 GLNB1 257 " model vdw 2.141 3.120 ... (remaining 529099 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: 0.01 Found NCS groups: ncs_group { reference = (chain 'B' and (resid 25 through 302 or resid 318 through 512)) selection = (chain 'B1' and (resid 25 through 302 or resid 318 through 512)) selection = (chain 'B2' and (resid 25 through 302 or resid 318 through 512)) selection = (chain 'B3' and (resid 25 through 302 or resid 318 through 512)) selection = (chain 'B4' and (resid 25 through 302 or resid 318 through 512)) selection = (chain 'B5' and (resid 25 through 302 or resid 318 through 512)) selection = chain 'b' selection = chain 'b1' selection = chain 'b2' selection = chain 'b3' selection = chain 'b4' selection = chain 'b5' } ncs_group { reference = chain 'U' selection = chain 'U1' selection = chain 'U2' selection = chain 'U3' selection = chain 'U4' selection = chain 'U5' } ncs_group { reference = chain 'W' selection = chain 'W1' selection = chain 'W2' selection = chain 'W3' selection = chain 'W4' selection = chain 'W5' selection = chain 'w' selection = chain 'w1' selection = chain 'w2' selection = chain 'w3' selection = chain 'w4' selection = chain 'w5' } ncs_group { reference = chain 'f' selection = chain 'f1' selection = chain 'f2' selection = chain 'f3' selection = chain 'f4' selection = chain 'f5' } 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: 2.020 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.010 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.080 Extract box with map and model: 1.730 Check model and map are aligned: 0.340 Set scattering table: 0.420 Process input model: 105.910 Find NCS groups from input model: 2.150 Set up NCS constraints: 0.380 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.810 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 115.870 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8676 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 : 0.004 0.117 63648 Z= 0.260 Angle : 0.780 16.945 86070 Z= 0.387 Chirality : 0.043 0.312 9066 Planarity : 0.006 0.166 11430 Dihedral : 18.344 90.130 23268 Min Nonbonded Distance : 2.094 Molprobity Statistics. All-atom Clashscore : 18.47 Ramachandran Plot: Outliers : 0.48 % Allowed : 8.50 % Favored : 91.01 % Rotamer: Outliers : 0.98 % Allowed : 35.91 % Favored : 63.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.26 % Cis-general : 0.00 % Twisted Proline : 2.13 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.27 (0.10), residues: 7866 helix: 1.14 (0.09), residues: 3318 sheet: -0.14 (0.16), residues: 1020 loop : -1.51 (0.10), residues: 3528 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.047 0.001 TRPB5 393 HIS 0.005 0.001 HISb2 332 PHE 0.028 0.001 PHEU5 39 TYR 0.027 0.002 TYRb4 395 ARG 0.018 0.000 ARGb2 91 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15732 Ramachandran restraints generated. 7866 Oldfield, 0 Emsley, 7866 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15732 Ramachandran restraints generated. 7866 Oldfield, 0 Emsley, 7866 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1403 residues out of total 6426 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 63 poor density : 1340 time to evaluate : 5.476 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: B 342 GLN cc_start: 0.9237 (mm110) cc_final: 0.9018 (mm-40) REVERT: B1 194 GLN cc_start: 0.8788 (OUTLIER) cc_final: 0.8376 (tp40) REVERT: B1 380 MET cc_start: 0.8602 (mmm) cc_final: 0.8111 (tpp) REVERT: U2 50 GLU cc_start: 0.8383 (pm20) cc_final: 0.7743 (pm20) REVERT: U2 62 GLN cc_start: 0.8957 (tm-30) cc_final: 0.8535 (pp30) REVERT: B2 187 ARG cc_start: 0.9022 (ttm110) cc_final: 0.8719 (ttm110) REVERT: B3 499 GLU cc_start: 0.9355 (tt0) cc_final: 0.9145 (tm-30) REVERT: b3 340 ASN cc_start: 0.9382 (m-40) cc_final: 0.8750 (p0) REVERT: f5 116 ARG cc_start: 0.9247 (OUTLIER) cc_final: 0.8396 (mpp80) REVERT: U5 134 MET cc_start: 0.8838 (ppp) cc_final: 0.8633 (ppp) REVERT: B5 292 MET cc_start: 0.9270 (mpp) cc_final: 0.8973 (mtm) REVERT: b5 52 ASN cc_start: 0.8848 (OUTLIER) cc_final: 0.8256 (p0) outliers start: 63 outliers final: 36 residues processed: 1365 average time/residue: 0.5802 time to fit residues: 1334.5946 Evaluate side-chains 1323 residues out of total 6426 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 39 poor density : 1284 time to evaluate : 5.270 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain W residue 50 LEU Chi-restraints excluded: chain w residue 25 THR Chi-restraints excluded: chain U residue 30 ARG Chi-restraints excluded: chain B residue 125 CYS Chi-restraints excluded: chain B residue 215 MET Chi-restraints excluded: chain f1 residue 25 THR Chi-restraints excluded: chain f1 residue 29 ILE Chi-restraints excluded: chain f1 residue 83 ILE Chi-restraints excluded: chain f1 residue 109 VAL Chi-restraints excluded: chain W1 residue 51 GLU Chi-restraints excluded: chain w1 residue 51 GLU Chi-restraints excluded: chain w1 residue 53 GLN Chi-restraints excluded: chain U1 residue 110 TYR Chi-restraints excluded: chain B1 residue 25 HIS Chi-restraints excluded: chain B1 residue 167 THR Chi-restraints excluded: chain B1 residue 194 GLN Chi-restraints excluded: chain b1 residue 31 PHE Chi-restraints excluded: chain b1 residue 273 ILE Chi-restraints excluded: chain f2 residue 109 VAL Chi-restraints excluded: chain W2 residue 23 VAL Chi-restraints excluded: chain W2 residue 50 LEU Chi-restraints excluded: chain W2 residue 56 MET Chi-restraints excluded: chain B2 residue 25 HIS Chi-restraints excluded: chain b2 residue 39 ASN Chi-restraints excluded: chain W3 residue 50 LEU Chi-restraints excluded: chain U3 residue 9 LEU Chi-restraints excluded: chain B3 residue 172 VAL Chi-restraints excluded: chain B3 residue 273 ILE Chi-restraints excluded: chain b3 residue 255 MET Chi-restraints excluded: chain f4 residue 82 THR Chi-restraints excluded: chain w4 residue 25 THR Chi-restraints excluded: chain U4 residue 52 THR Chi-restraints excluded: chain b4 residue 45 VAL Chi-restraints excluded: chain b4 residue 340 ASN Chi-restraints excluded: chain f5 residue 116 ARG Chi-restraints excluded: chain B5 residue 182 ASN Chi-restraints excluded: chain B5 residue 467 LEU Chi-restraints excluded: chain b5 residue 52 ASN Chi-restraints excluded: chain b5 residue 283 GLU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 780 random chunks: chunk 658 optimal weight: 7.9990 chunk 591 optimal weight: 10.0000 chunk 328 optimal weight: 9.9990 chunk 201 optimal weight: 4.9990 chunk 398 optimal weight: 6.9990 chunk 315 optimal weight: 8.9990 chunk 611 optimal weight: 10.0000 chunk 236 optimal weight: 7.9990 chunk 371 optimal weight: 20.0000 chunk 455 optimal weight: 2.9990 chunk 708 optimal weight: 10.0000 overall best weight: 6.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** f 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 257 GLN b 266 ASN ** b 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f1 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W1 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1 257 GLN b1 34 GLN ** b1 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b1 376 ASN f2 102 HIS ** f2 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W2 4 GLN ** w2 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w2 53 GLN ** B2 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B2 235 HIS B2 265 GLN b2 342 GLN B3 25 HIS ** b3 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b3 235 HIS b3 342 GLN b4 72 ASN b4 235 HIS ** w5 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B5 356 GLN b5 266 ASN b5 342 GLN ** b5 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3145 r_free = 0.3145 target = 0.071302 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.2866 r_free = 0.2866 target = 0.057452 restraints weight = 196788.285| |-----------------------------------------------------------------------------| r_work (start): 0.2795 rms_B_bonded: 4.37 r_work: 0.2628 rms_B_bonded: 4.62 restraints_weight: 0.5000 r_work (final): 0.2628 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8737 moved from start: 0.0902 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.064 63648 Z= 0.340 Angle : 0.699 14.053 86070 Z= 0.360 Chirality : 0.043 0.238 9066 Planarity : 0.006 0.129 11430 Dihedral : 5.659 67.124 8904 Min Nonbonded Distance : 2.482 Molprobity Statistics. All-atom Clashscore : 12.28 Ramachandran Plot: Outliers : 0.48 % Allowed : 8.54 % Favored : 90.97 % Rotamer: Outliers : 6.06 % Allowed : 29.46 % Favored : 64.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.26 % Cis-general : 0.00 % Twisted Proline : 2.13 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.25 (0.10), residues: 7866 helix: 1.12 (0.09), residues: 3432 sheet: -0.27 (0.16), residues: 1056 loop : -1.50 (0.11), residues: 3378 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRPB5 393 HIS 0.007 0.001 HISb2 332 PHE 0.027 0.001 PHE U 39 TYR 0.022 0.002 TYRb4 395 ARG 0.011 0.001 ARGU4 114 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15732 Ramachandran restraints generated. 7866 Oldfield, 0 Emsley, 7866 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15732 Ramachandran restraints generated. 7866 Oldfield, 0 Emsley, 7866 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1744 residues out of total 6426 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 388 poor density : 1356 time to evaluate : 5.290 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: f 17 GLU cc_start: 0.9258 (mm-30) cc_final: 0.9008 (mm-30) REVERT: w 51 GLU cc_start: 0.9377 (pt0) cc_final: 0.9017 (pt0) REVERT: U 50 GLU cc_start: 0.8313 (mp0) cc_final: 0.8010 (mp0) REVERT: B 265 GLN cc_start: 0.9362 (mm110) cc_final: 0.9030 (mm-40) REVERT: b 334 MET cc_start: 0.9014 (tpp) cc_final: 0.8626 (tpp) REVERT: b 359 LEU cc_start: 0.9696 (mm) cc_final: 0.9442 (mm) REVERT: f1 49 ILE cc_start: 0.9591 (mp) cc_final: 0.9368 (mp) REVERT: W1 56 MET cc_start: 0.8414 (tmm) cc_final: 0.8027 (ppp) REVERT: w1 45 LYS cc_start: 0.9380 (ptpp) cc_final: 0.9144 (ptpp) REVERT: w1 49 GLU cc_start: 0.9217 (pm20) cc_final: 0.8998 (pm20) REVERT: B1 140 GLU cc_start: 0.9316 (OUTLIER) cc_final: 0.8692 (tp30) REVERT: B1 241 GLU cc_start: 0.8513 (pp20) cc_final: 0.8138 (pp20) REVERT: B1 366 LEU cc_start: 0.9717 (OUTLIER) cc_final: 0.9441 (mm) REVERT: b1 150 GLU cc_start: 0.8721 (pt0) cc_final: 0.7922 (pm20) REVERT: b1 437 GLU cc_start: 0.9398 (OUTLIER) cc_final: 0.8980 (pt0) REVERT: b1 439 ARG cc_start: 0.9121 (OUTLIER) cc_final: 0.8802 (mtt180) REVERT: U2 38 ASP cc_start: 0.7915 (OUTLIER) cc_final: 0.7575 (t0) REVERT: U2 62 GLN cc_start: 0.8953 (tm-30) cc_final: 0.8467 (tm-30) REVERT: U2 114 ARG cc_start: 0.8962 (ptp90) cc_final: 0.8587 (ptp90) REVERT: B2 43 GLU cc_start: 0.8587 (mp0) cc_final: 0.8368 (mp0) REVERT: B2 265 GLN cc_start: 0.9107 (mm-40) cc_final: 0.8417 (mm110) REVERT: B2 346 ASP cc_start: 0.9108 (t0) cc_final: 0.8830 (t0) REVERT: B2 355 GLU cc_start: 0.9190 (OUTLIER) cc_final: 0.8627 (tt0) REVERT: b2 437 GLU cc_start: 0.9307 (OUTLIER) cc_final: 0.9048 (mp0) REVERT: b2 479 CYS cc_start: 0.9495 (m) cc_final: 0.9069 (p) REVERT: f3 17 GLU cc_start: 0.9127 (mm-30) cc_final: 0.8919 (mm-30) REVERT: f3 34 GLN cc_start: 0.9051 (OUTLIER) cc_final: 0.8589 (mp10) REVERT: W3 32 ARG cc_start: 0.9351 (OUTLIER) cc_final: 0.8219 (ttm-80) REVERT: w3 31 ARG cc_start: 0.8843 (OUTLIER) cc_final: 0.7868 (mtm-85) REVERT: U3 50 GLU cc_start: 0.8273 (mp0) cc_final: 0.7925 (mp0) REVERT: B3 241 GLU cc_start: 0.8025 (pp20) cc_final: 0.7784 (pp20) REVERT: B3 334 MET cc_start: 0.8965 (mpp) cc_final: 0.8756 (mpp) REVERT: b3 61 ASP cc_start: 0.8377 (t0) cc_final: 0.8170 (t0) REVERT: b3 340 ASN cc_start: 0.9650 (m-40) cc_final: 0.9109 (p0) REVERT: b3 498 MET cc_start: 0.9385 (tmm) cc_final: 0.9021 (tmm) REVERT: f4 77 ARG cc_start: 0.9053 (OUTLIER) cc_final: 0.8775 (ttt-90) REVERT: w4 15 HIS cc_start: 0.9729 (OUTLIER) cc_final: 0.9322 (t-170) REVERT: U4 114 ARG cc_start: 0.8815 (ptp-110) cc_final: 0.8269 (ptp-170) REVERT: B4 35 LEU cc_start: 0.9478 (OUTLIER) cc_final: 0.9151 (pp) REVERT: B4 112 GLU cc_start: 0.9546 (mm-30) cc_final: 0.9243 (mm-30) REVERT: B4 366 LEU cc_start: 0.9692 (OUTLIER) cc_final: 0.9312 (mm) REVERT: B4 478 GLU cc_start: 0.9494 (mm-30) cc_final: 0.9187 (mm-30) REVERT: b4 359 LEU cc_start: 0.9761 (mm) cc_final: 0.9484 (mm) REVERT: b4 379 GLN cc_start: 0.8705 (OUTLIER) cc_final: 0.8460 (pm20) REVERT: b4 380 MET cc_start: 0.8268 (tpp) cc_final: 0.8041 (tpp) REVERT: b4 485 ASP cc_start: 0.8816 (t0) cc_final: 0.8540 (t0) REVERT: b4 488 GLU cc_start: 0.9335 (pm20) cc_final: 0.9104 (pm20) REVERT: U5 17 LEU cc_start: 0.9631 (tp) cc_final: 0.9382 (tp) REVERT: B5 348 ASP cc_start: 0.9173 (t0) cc_final: 0.8752 (t0) REVERT: b5 61 ASP cc_start: 0.8446 (t0) cc_final: 0.8223 (t0) REVERT: b5 252 TYR cc_start: 0.9108 (OUTLIER) cc_final: 0.8612 (t80) REVERT: b5 353 VAL cc_start: 0.9738 (OUTLIER) cc_final: 0.9499 (m) REVERT: b5 356 GLN cc_start: 0.9618 (tt0) cc_final: 0.9168 (tp40) REVERT: b5 380 MET cc_start: 0.8776 (mmm) cc_final: 0.8555 (mmm) REVERT: b5 453 MET cc_start: 0.8896 (ppp) cc_final: 0.8648 (ptt) REVERT: b5 466 MET cc_start: 0.9447 (OUTLIER) cc_final: 0.8459 (ppp) outliers start: 388 outliers final: 208 residues processed: 1607 average time/residue: 0.6141 time to fit residues: 1671.1298 Evaluate side-chains 1503 residues out of total 6426 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 226 poor density : 1277 time to evaluate : 5.395 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain f residue 4 PHE Chi-restraints excluded: chain f residue 58 VAL Chi-restraints excluded: chain f residue 109 VAL Chi-restraints excluded: chain W residue 23 VAL Chi-restraints excluded: chain W residue 26 VAL Chi-restraints excluded: chain W residue 50 LEU Chi-restraints excluded: chain w residue 23 VAL Chi-restraints excluded: chain w residue 25 THR Chi-restraints excluded: chain w residue 33 VAL Chi-restraints excluded: chain U residue 55 GLU Chi-restraints excluded: chain U residue 108 SER Chi-restraints excluded: chain U residue 110 TYR Chi-restraints excluded: chain U residue 134 MET Chi-restraints excluded: chain B residue 74 ILE Chi-restraints excluded: chain B residue 202 LEU Chi-restraints excluded: chain B residue 287 ASP Chi-restraints excluded: chain B residue 359 LEU Chi-restraints excluded: chain B residue 484 ASP Chi-restraints excluded: chain b residue 25 HIS Chi-restraints excluded: chain b residue 44 SER Chi-restraints excluded: chain b residue 49 LEU Chi-restraints excluded: chain b residue 135 THR Chi-restraints excluded: chain b residue 218 LYS Chi-restraints excluded: chain b residue 226 LEU Chi-restraints excluded: chain b residue 240 VAL Chi-restraints excluded: chain b residue 255 MET Chi-restraints excluded: chain b residue 273 ILE Chi-restraints excluded: chain b residue 339 LEU Chi-restraints excluded: chain b residue 358 LEU Chi-restraints excluded: chain f1 residue 4 PHE Chi-restraints excluded: chain f1 residue 28 THR Chi-restraints excluded: chain f1 residue 29 ILE Chi-restraints excluded: chain f1 residue 30 THR Chi-restraints excluded: chain f1 residue 56 VAL Chi-restraints excluded: chain f1 residue 109 VAL Chi-restraints excluded: chain W1 residue 23 VAL Chi-restraints excluded: chain W1 residue 34 GLU Chi-restraints excluded: chain W1 residue 39 SER Chi-restraints excluded: chain W1 residue 41 SER Chi-restraints excluded: chain W1 residue 52 VAL Chi-restraints excluded: chain w1 residue 23 VAL Chi-restraints excluded: chain w1 residue 25 THR Chi-restraints excluded: chain w1 residue 31 ARG Chi-restraints excluded: chain w1 residue 33 VAL Chi-restraints excluded: chain w1 residue 53 GLN Chi-restraints excluded: chain U1 residue 25 THR Chi-restraints excluded: chain U1 residue 38 ASP Chi-restraints excluded: chain U1 residue 110 TYR Chi-restraints excluded: chain B1 residue 25 HIS Chi-restraints excluded: chain B1 residue 140 GLU Chi-restraints excluded: chain B1 residue 182 ASN Chi-restraints excluded: chain B1 residue 219 TRP Chi-restraints excluded: chain B1 residue 274 VAL Chi-restraints excluded: chain B1 residue 359 LEU Chi-restraints excluded: chain B1 residue 366 LEU Chi-restraints excluded: chain B1 residue 461 VAL Chi-restraints excluded: chain B1 residue 474 THR Chi-restraints excluded: chain b1 residue 31 PHE Chi-restraints excluded: chain b1 residue 39 ASN Chi-restraints excluded: chain b1 residue 45 VAL Chi-restraints excluded: chain b1 residue 144 MET Chi-restraints excluded: chain b1 residue 226 LEU Chi-restraints excluded: chain b1 residue 358 LEU Chi-restraints excluded: chain b1 residue 425 VAL Chi-restraints excluded: chain b1 residue 437 GLU Chi-restraints excluded: chain b1 residue 439 ARG Chi-restraints excluded: chain b1 residue 463 GLU Chi-restraints excluded: chain f2 residue 7 LEU Chi-restraints excluded: chain f2 residue 56 VAL Chi-restraints excluded: chain f2 residue 67 VAL Chi-restraints excluded: chain f2 residue 71 GLU Chi-restraints excluded: chain f2 residue 109 VAL Chi-restraints excluded: chain W2 residue 23 VAL Chi-restraints excluded: chain W2 residue 50 LEU Chi-restraints excluded: chain w2 residue 19 THR Chi-restraints excluded: chain w2 residue 39 SER Chi-restraints excluded: chain w2 residue 52 VAL Chi-restraints excluded: chain U2 residue 4 MET Chi-restraints excluded: chain U2 residue 33 VAL Chi-restraints excluded: chain U2 residue 38 ASP Chi-restraints excluded: chain U2 residue 42 VAL Chi-restraints excluded: chain U2 residue 110 TYR Chi-restraints excluded: chain U2 residue 123 SER Chi-restraints excluded: chain B2 residue 25 HIS Chi-restraints excluded: chain B2 residue 63 LEU Chi-restraints excluded: chain B2 residue 82 VAL Chi-restraints excluded: chain B2 residue 182 ASN Chi-restraints excluded: chain B2 residue 195 ILE Chi-restraints excluded: chain B2 residue 206 VAL Chi-restraints excluded: chain B2 residue 341 LEU Chi-restraints excluded: chain B2 residue 355 GLU Chi-restraints excluded: chain B2 residue 358 LEU Chi-restraints excluded: chain B2 residue 359 LEU Chi-restraints excluded: chain B2 residue 366 LEU Chi-restraints excluded: chain B2 residue 391 GLU Chi-restraints excluded: chain B2 residue 455 ILE Chi-restraints excluded: chain b2 residue 49 LEU Chi-restraints excluded: chain b2 residue 109 ARG Chi-restraints excluded: chain b2 residue 171 MET Chi-restraints excluded: chain b2 residue 202 LEU Chi-restraints excluded: chain b2 residue 220 THR Chi-restraints excluded: chain b2 residue 226 LEU Chi-restraints excluded: chain b2 residue 240 VAL Chi-restraints excluded: chain b2 residue 339 LEU Chi-restraints excluded: chain b2 residue 358 LEU Chi-restraints excluded: chain b2 residue 425 VAL Chi-restraints excluded: chain b2 residue 437 GLU Chi-restraints excluded: chain b2 residue 466 MET Chi-restraints excluded: chain f3 residue 4 PHE Chi-restraints excluded: chain f3 residue 25 THR Chi-restraints excluded: chain f3 residue 34 GLN Chi-restraints excluded: chain f3 residue 56 VAL Chi-restraints excluded: chain f3 residue 90 VAL Chi-restraints excluded: chain W3 residue 23 VAL Chi-restraints excluded: chain W3 residue 32 ARG Chi-restraints excluded: chain W3 residue 39 SER Chi-restraints excluded: chain W3 residue 50 LEU Chi-restraints excluded: chain W3 residue 52 VAL Chi-restraints excluded: chain w3 residue 23 VAL Chi-restraints excluded: chain w3 residue 25 THR Chi-restraints excluded: chain w3 residue 31 ARG Chi-restraints excluded: chain w3 residue 33 VAL Chi-restraints excluded: chain w3 residue 34 GLU Chi-restraints excluded: chain w3 residue 39 SER Chi-restraints excluded: chain U3 residue 17 LEU Chi-restraints excluded: chain U3 residue 20 HIS Chi-restraints excluded: chain U3 residue 52 THR Chi-restraints excluded: chain U3 residue 103 THR Chi-restraints excluded: chain U3 residue 110 TYR Chi-restraints excluded: chain U3 residue 122 SER Chi-restraints excluded: chain U3 residue 123 SER Chi-restraints excluded: chain B3 residue 25 HIS Chi-restraints excluded: chain B3 residue 37 SER Chi-restraints excluded: chain B3 residue 50 LEU Chi-restraints excluded: chain B3 residue 74 ILE Chi-restraints excluded: chain B3 residue 126 ILE Chi-restraints excluded: chain B3 residue 132 ARG Chi-restraints excluded: chain B3 residue 182 ASN Chi-restraints excluded: chain B3 residue 206 VAL Chi-restraints excluded: chain B3 residue 274 VAL Chi-restraints excluded: chain B3 residue 292 MET Chi-restraints excluded: chain B3 residue 358 LEU Chi-restraints excluded: chain B3 residue 425 VAL Chi-restraints excluded: chain B3 residue 467 LEU Chi-restraints excluded: chain b3 residue 43 GLU Chi-restraints excluded: chain b3 residue 136 MET Chi-restraints excluded: chain b3 residue 206 VAL Chi-restraints excluded: chain b3 residue 218 LYS Chi-restraints excluded: chain b3 residue 255 MET Chi-restraints excluded: chain b3 residue 358 LEU Chi-restraints excluded: chain b3 residue 392 SER Chi-restraints excluded: chain f4 residue 25 THR Chi-restraints excluded: chain f4 residue 29 ILE Chi-restraints excluded: chain f4 residue 56 VAL Chi-restraints excluded: chain f4 residue 58 VAL Chi-restraints excluded: chain f4 residue 69 THR Chi-restraints excluded: chain f4 residue 77 ARG Chi-restraints excluded: chain f4 residue 90 VAL Chi-restraints excluded: chain f4 residue 109 VAL Chi-restraints excluded: chain W4 residue 7 LEU Chi-restraints excluded: chain W4 residue 23 VAL Chi-restraints excluded: chain w4 residue 15 HIS Chi-restraints excluded: chain w4 residue 17 LEU Chi-restraints excluded: chain w4 residue 25 THR Chi-restraints excluded: chain U4 residue 19 LYS Chi-restraints excluded: chain U4 residue 52 THR Chi-restraints excluded: chain U4 residue 92 MET Chi-restraints excluded: chain U4 residue 103 THR Chi-restraints excluded: chain U4 residue 110 TYR Chi-restraints excluded: chain B4 residue 35 LEU Chi-restraints excluded: chain B4 residue 54 THR Chi-restraints excluded: chain B4 residue 144 MET Chi-restraints excluded: chain B4 residue 206 VAL Chi-restraints excluded: chain B4 residue 269 LEU Chi-restraints excluded: chain B4 residue 341 LEU Chi-restraints excluded: chain B4 residue 355 GLU Chi-restraints excluded: chain B4 residue 357 SER Chi-restraints excluded: chain B4 residue 366 LEU Chi-restraints excluded: chain B4 residue 453 MET Chi-restraints excluded: chain b4 residue 35 LEU Chi-restraints excluded: chain b4 residue 45 VAL Chi-restraints excluded: chain b4 residue 226 LEU Chi-restraints excluded: chain b4 residue 283 GLU Chi-restraints excluded: chain b4 residue 340 ASN Chi-restraints excluded: chain b4 residue 358 LEU Chi-restraints excluded: chain b4 residue 379 GLN Chi-restraints excluded: chain f5 residue 4 PHE Chi-restraints excluded: chain f5 residue 29 ILE Chi-restraints excluded: chain f5 residue 56 VAL Chi-restraints excluded: chain f5 residue 82 THR Chi-restraints excluded: chain W5 residue 23 VAL Chi-restraints excluded: chain W5 residue 39 SER Chi-restraints excluded: chain w5 residue 23 VAL Chi-restraints excluded: chain w5 residue 25 THR Chi-restraints excluded: chain w5 residue 39 SER Chi-restraints excluded: chain U5 residue 20 HIS Chi-restraints excluded: chain U5 residue 30 ARG Chi-restraints excluded: chain U5 residue 38 ASP Chi-restraints excluded: chain U5 residue 52 THR Chi-restraints excluded: chain U5 residue 67 ILE Chi-restraints excluded: chain U5 residue 69 VAL Chi-restraints excluded: chain U5 residue 75 VAL Chi-restraints excluded: chain U5 residue 110 TYR Chi-restraints excluded: chain B5 residue 25 HIS Chi-restraints excluded: chain B5 residue 82 VAL Chi-restraints excluded: chain B5 residue 126 ILE Chi-restraints excluded: chain B5 residue 182 ASN Chi-restraints excluded: chain B5 residue 255 MET Chi-restraints excluded: chain B5 residue 269 LEU Chi-restraints excluded: chain B5 residue 284 SER Chi-restraints excluded: chain B5 residue 341 LEU Chi-restraints excluded: chain B5 residue 425 VAL Chi-restraints excluded: chain B5 residue 489 ILE Chi-restraints excluded: chain b5 residue 43 GLU Chi-restraints excluded: chain b5 residue 126 ILE Chi-restraints excluded: chain b5 residue 144 MET Chi-restraints excluded: chain b5 residue 159 THR Chi-restraints excluded: chain b5 residue 218 LYS Chi-restraints excluded: chain b5 residue 252 TYR Chi-restraints excluded: chain b5 residue 337 ASP Chi-restraints excluded: chain b5 residue 353 VAL Chi-restraints excluded: chain b5 residue 358 LEU Chi-restraints excluded: chain b5 residue 425 VAL Chi-restraints excluded: chain b5 residue 463 GLU Chi-restraints excluded: chain b5 residue 466 MET Chi-restraints excluded: chain b5 residue 478 GLU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 780 random chunks: chunk 261 optimal weight: 3.9990 chunk 14 optimal weight: 4.9990 chunk 659 optimal weight: 20.0000 chunk 493 optimal weight: 9.9990 chunk 346 optimal weight: 5.9990 chunk 641 optimal weight: 1.9990 chunk 579 optimal weight: 7.9990 chunk 190 optimal weight: 6.9990 chunk 628 optimal weight: 2.9990 chunk 298 optimal weight: 7.9990 chunk 164 optimal weight: 0.0770 overall best weight: 2.8146 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** f 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 342 GLN ** b 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f1 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W1 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1 194 GLN ** B1 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1 372 GLN b1 34 GLN ** b1 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b1 376 ASN ** f2 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w2 53 GLN ** B2 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b2 342 GLN ** W3 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3 25 HIS B3 356 GLN ** b3 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w4 27 GLN B4 342 GLN w5 4 GLN w5 58 GLN U5 66 HIS ** B5 265 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B5 356 GLN ** b5 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b5 342 GLN ** b5 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3137 r_free = 0.3137 target = 0.071441 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 28)----------------| | r_work = 0.2868 r_free = 0.2868 target = 0.057627 restraints weight = 194802.246| |-----------------------------------------------------------------------------| r_work (start): 0.2830 rms_B_bonded: 4.32 r_work: 0.2665 rms_B_bonded: 4.60 restraints_weight: 0.5000 r_work (final): 0.2665 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8703 moved from start: 0.1115 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.070 63648 Z= 0.216 Angle : 0.675 13.610 86070 Z= 0.340 Chirality : 0.042 0.236 9066 Planarity : 0.005 0.106 11430 Dihedral : 5.280 66.549 8859 Min Nonbonded Distance : 2.326 Molprobity Statistics. All-atom Clashscore : 11.48 Ramachandran Plot: Outliers : 0.48 % Allowed : 8.00 % Favored : 91.52 % Rotamer: Outliers : 5.94 % Allowed : 29.85 % Favored : 64.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.26 % Cis-general : 0.00 % Twisted Proline : 2.13 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.21 (0.10), residues: 7866 helix: 1.20 (0.09), residues: 3420 sheet: -0.33 (0.16), residues: 1056 loop : -1.49 (0.11), residues: 3390 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRPB5 393 HIS 0.006 0.001 HISb2 332 PHE 0.032 0.001 PHEU5 39 TYR 0.022 0.001 TYRB3 24 ARG 0.010 0.000 ARG B 91 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15732 Ramachandran restraints generated. 7866 Oldfield, 0 Emsley, 7866 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15732 Ramachandran restraints generated. 7866 Oldfield, 0 Emsley, 7866 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1839 residues out of total 6426 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 380 poor density : 1459 time to evaluate : 5.420 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: f 96 ASP cc_start: 0.9156 (t70) cc_final: 0.8941 (t0) REVERT: w 51 GLU cc_start: 0.9356 (pt0) cc_final: 0.8950 (pt0) REVERT: B 265 GLN cc_start: 0.9323 (mm110) cc_final: 0.9115 (mm110) REVERT: b 156 THR cc_start: 0.9197 (m) cc_final: 0.8972 (p) REVERT: b 241 GLU cc_start: 0.7938 (pp20) cc_final: 0.7536 (pp20) REVERT: b 359 LEU cc_start: 0.9691 (mm) cc_final: 0.9421 (mm) REVERT: b 411 MET cc_start: 0.9652 (mtm) cc_final: 0.9381 (mtm) REVERT: w1 45 LYS cc_start: 0.9385 (ptpp) cc_final: 0.9042 (ptpp) REVERT: w1 49 GLU cc_start: 0.9240 (OUTLIER) cc_final: 0.8976 (pm20) REVERT: U1 27 PHE cc_start: 0.7890 (OUTLIER) cc_final: 0.7506 (m-10) REVERT: U1 62 GLN cc_start: 0.8958 (tm-30) cc_final: 0.8748 (tm-30) REVERT: B1 140 GLU cc_start: 0.9235 (OUTLIER) cc_final: 0.8633 (tp30) REVERT: B1 241 GLU cc_start: 0.8492 (pp20) cc_final: 0.8123 (pp20) REVERT: B1 252 TYR cc_start: 0.9525 (OUTLIER) cc_final: 0.8287 (t80) REVERT: B1 366 LEU cc_start: 0.9689 (OUTLIER) cc_final: 0.9408 (mm) REVERT: B1 380 MET cc_start: 0.8573 (mmm) cc_final: 0.8088 (tpp) REVERT: B1 393 TRP cc_start: 0.9163 (t60) cc_final: 0.8914 (t60) REVERT: B1 463 GLU cc_start: 0.9155 (mm-30) cc_final: 0.8917 (mm-30) REVERT: b1 150 GLU cc_start: 0.8646 (pt0) cc_final: 0.7935 (pm20) REVERT: b1 194 GLN cc_start: 0.9545 (OUTLIER) cc_final: 0.9179 (tp40) REVERT: b1 356 GLN cc_start: 0.9599 (tt0) cc_final: 0.8838 (mm-40) REVERT: b1 359 LEU cc_start: 0.9778 (mm) cc_final: 0.9564 (mm) REVERT: b1 437 GLU cc_start: 0.9418 (OUTLIER) cc_final: 0.9021 (pt0) REVERT: U2 38 ASP cc_start: 0.7911 (OUTLIER) cc_final: 0.7511 (t0) REVERT: U2 54 GLU cc_start: 0.8871 (tp30) cc_final: 0.8655 (tm-30) REVERT: U2 62 GLN cc_start: 0.8990 (tm-30) cc_final: 0.8472 (tm-30) REVERT: U2 114 ARG cc_start: 0.8887 (ptp90) cc_final: 0.8559 (ptp90) REVERT: B2 43 GLU cc_start: 0.8193 (OUTLIER) cc_final: 0.7828 (mp0) REVERT: B2 265 GLN cc_start: 0.9253 (mm-40) cc_final: 0.8797 (mm110) REVERT: B2 342 GLN cc_start: 0.8703 (mp10) cc_final: 0.8368 (mp10) REVERT: B2 346 ASP cc_start: 0.9051 (t0) cc_final: 0.8770 (t0) REVERT: B2 355 GLU cc_start: 0.9217 (OUTLIER) cc_final: 0.8814 (tt0) REVERT: b2 241 GLU cc_start: 0.8570 (pp20) cc_final: 0.8343 (pp20) REVERT: b2 366 LEU cc_start: 0.9746 (mm) cc_final: 0.9513 (mm) REVERT: b2 437 GLU cc_start: 0.9289 (OUTLIER) cc_final: 0.8849 (pt0) REVERT: b2 479 CYS cc_start: 0.9482 (m) cc_final: 0.9039 (p) REVERT: f3 16 ASP cc_start: 0.9029 (t0) cc_final: 0.8727 (t0) REVERT: f3 17 GLU cc_start: 0.9111 (mm-30) cc_final: 0.8740 (mm-30) REVERT: f3 34 GLN cc_start: 0.9027 (OUTLIER) cc_final: 0.8453 (mp10) REVERT: W3 32 ARG cc_start: 0.9302 (OUTLIER) cc_final: 0.8299 (ttm-80) REVERT: w3 31 ARG cc_start: 0.8814 (OUTLIER) cc_final: 0.8416 (mtm-85) REVERT: U3 38 ASP cc_start: 0.8275 (OUTLIER) cc_final: 0.8036 (t0) REVERT: U3 50 GLU cc_start: 0.8253 (mp0) cc_final: 0.7735 (mp0) REVERT: U3 62 GLN cc_start: 0.9107 (pp30) cc_final: 0.8481 (pm20) REVERT: B3 25 HIS cc_start: 0.8766 (OUTLIER) cc_final: 0.8435 (p-80) REVERT: B3 463 GLU cc_start: 0.9213 (mm-30) cc_final: 0.8871 (mm-30) REVERT: b3 340 ASN cc_start: 0.9614 (m-40) cc_final: 0.9089 (p0) REVERT: b3 453 MET cc_start: 0.8723 (OUTLIER) cc_final: 0.7763 (ppp) REVERT: b3 498 MET cc_start: 0.9352 (tmm) cc_final: 0.9056 (tmm) REVERT: f4 17 GLU cc_start: 0.9270 (mm-30) cc_final: 0.9052 (mm-30) REVERT: f4 77 ARG cc_start: 0.8952 (OUTLIER) cc_final: 0.8722 (ttt-90) REVERT: f4 102 HIS cc_start: 0.9435 (OUTLIER) cc_final: 0.9160 (m-70) REVERT: W4 6 GLU cc_start: 0.9222 (mm-30) cc_final: 0.9017 (mm-30) REVERT: W4 16 ASP cc_start: 0.9310 (m-30) cc_final: 0.9055 (m-30) REVERT: W4 45 LYS cc_start: 0.9480 (mtmm) cc_final: 0.9280 (mtmm) REVERT: w4 15 HIS cc_start: 0.9710 (OUTLIER) cc_final: 0.9431 (t-170) REVERT: U4 27 PHE cc_start: 0.7734 (OUTLIER) cc_final: 0.7402 (m-10) REVERT: U4 50 GLU cc_start: 0.8420 (pm20) cc_final: 0.8133 (pm20) REVERT: U4 114 ARG cc_start: 0.8782 (ptp-110) cc_final: 0.8228 (ptp-170) REVERT: B4 35 LEU cc_start: 0.9393 (OUTLIER) cc_final: 0.9107 (pp) REVERT: B4 79 ASP cc_start: 0.9045 (m-30) cc_final: 0.8679 (m-30) REVERT: B4 112 GLU cc_start: 0.9470 (mm-30) cc_final: 0.9249 (mm-30) REVERT: B4 366 LEU cc_start: 0.9643 (OUTLIER) cc_final: 0.9243 (mm) REVERT: B4 371 GLU cc_start: 0.9430 (pm20) cc_final: 0.9124 (pm20) REVERT: B4 427 LEU cc_start: 0.9425 (mt) cc_final: 0.9219 (tt) REVERT: B4 463 GLU cc_start: 0.9069 (mm-30) cc_final: 0.8763 (mm-30) REVERT: B4 478 GLU cc_start: 0.9474 (mm-30) cc_final: 0.9210 (mm-30) REVERT: B4 506 LYS cc_start: 0.9005 (tppt) cc_final: 0.8708 (tppt) REVERT: b4 61 ASP cc_start: 0.8356 (t0) cc_final: 0.8145 (t0) REVERT: b4 241 GLU cc_start: 0.7740 (pp20) cc_final: 0.7537 (pp20) REVERT: b4 359 LEU cc_start: 0.9783 (mm) cc_final: 0.9413 (mm) REVERT: b4 380 MET cc_start: 0.8102 (tpp) cc_final: 0.7859 (tpp) REVERT: b4 399 ARG cc_start: 0.9519 (tpp80) cc_final: 0.9247 (tpp80) REVERT: b4 453 MET cc_start: 0.8809 (ppp) cc_final: 0.8119 (ppp) REVERT: b4 469 GLU cc_start: 0.9282 (mm-30) cc_final: 0.8966 (mm-30) REVERT: b4 477 LYS cc_start: 0.9773 (mtpp) cc_final: 0.9569 (mtpp) REVERT: b4 485 ASP cc_start: 0.8833 (t0) cc_final: 0.8613 (t0) REVERT: b4 488 GLU cc_start: 0.9362 (pm20) cc_final: 0.9085 (pm20) REVERT: w5 25 THR cc_start: 0.9368 (p) cc_final: 0.9166 (p) REVERT: w5 58 GLN cc_start: 0.8074 (tm130) cc_final: 0.7854 (tm-30) REVERT: U5 17 LEU cc_start: 0.9581 (tp) cc_final: 0.9288 (tp) REVERT: U5 62 GLN cc_start: 0.9189 (tm-30) cc_final: 0.8676 (tm-30) REVERT: U5 134 MET cc_start: 0.8977 (ppp) cc_final: 0.8695 (ppp) REVERT: B5 140 GLU cc_start: 0.9192 (OUTLIER) cc_final: 0.8629 (tp30) REVERT: B5 187 ARG cc_start: 0.9317 (ttm110) cc_final: 0.8779 (ttm110) REVERT: B5 348 ASP cc_start: 0.9125 (t0) cc_final: 0.8837 (t0) REVERT: b5 61 ASP cc_start: 0.8371 (t0) cc_final: 0.8134 (t0) REVERT: b5 109 ARG cc_start: 0.9598 (OUTLIER) cc_final: 0.9210 (ptp-110) REVERT: b5 137 MET cc_start: 0.9717 (mmm) cc_final: 0.9492 (mmm) REVERT: b5 252 TYR cc_start: 0.9017 (OUTLIER) cc_final: 0.8505 (t80) REVERT: b5 283 GLU cc_start: 0.8186 (tp30) cc_final: 0.7922 (tp30) REVERT: b5 356 GLN cc_start: 0.9603 (tt0) cc_final: 0.9160 (tp40) REVERT: b5 453 MET cc_start: 0.8778 (ppp) cc_final: 0.7973 (ppp) REVERT: b5 466 MET cc_start: 0.9502 (OUTLIER) cc_final: 0.8206 (ppp) REVERT: b5 469 GLU cc_start: 0.9328 (pp20) cc_final: 0.9083 (pp20) outliers start: 380 outliers final: 212 residues processed: 1691 average time/residue: 0.5959 time to fit residues: 1694.5150 Evaluate side-chains 1567 residues out of total 6426 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 239 poor density : 1328 time to evaluate : 5.300 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain f residue 4 PHE Chi-restraints excluded: chain f residue 45 ASP Chi-restraints excluded: chain f residue 58 VAL Chi-restraints excluded: chain W residue 23 VAL Chi-restraints excluded: chain W residue 26 VAL Chi-restraints excluded: chain W residue 50 LEU Chi-restraints excluded: chain w residue 23 VAL Chi-restraints excluded: chain w residue 25 THR Chi-restraints excluded: chain w residue 52 VAL Chi-restraints excluded: chain U residue 55 GLU Chi-restraints excluded: chain U residue 108 SER Chi-restraints excluded: chain U residue 110 TYR Chi-restraints excluded: chain U residue 122 SER Chi-restraints excluded: chain U residue 126 LEU Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 63 LEU Chi-restraints excluded: chain B residue 74 ILE Chi-restraints excluded: chain B residue 125 CYS Chi-restraints excluded: chain B residue 129 GLU Chi-restraints excluded: chain B residue 202 LEU Chi-restraints excluded: chain B residue 359 LEU Chi-restraints excluded: chain B residue 434 SER Chi-restraints excluded: chain b residue 31 PHE Chi-restraints excluded: chain b residue 218 LYS Chi-restraints excluded: chain b residue 226 LEU Chi-restraints excluded: chain b residue 240 VAL Chi-restraints excluded: chain b residue 255 MET Chi-restraints excluded: chain b residue 281 THR Chi-restraints excluded: chain b residue 337 ASP Chi-restraints excluded: chain b residue 339 LEU Chi-restraints excluded: chain b residue 340 ASN Chi-restraints excluded: chain b residue 358 LEU Chi-restraints excluded: chain f1 residue 4 PHE Chi-restraints excluded: chain f1 residue 28 THR Chi-restraints excluded: chain f1 residue 29 ILE Chi-restraints excluded: chain f1 residue 56 VAL Chi-restraints excluded: chain f1 residue 103 LEU Chi-restraints excluded: chain f1 residue 109 VAL Chi-restraints excluded: chain W1 residue 23 VAL Chi-restraints excluded: chain W1 residue 34 GLU Chi-restraints excluded: chain W1 residue 39 SER Chi-restraints excluded: chain W1 residue 52 VAL Chi-restraints excluded: chain w1 residue 23 VAL Chi-restraints excluded: chain w1 residue 25 THR Chi-restraints excluded: chain w1 residue 31 ARG Chi-restraints excluded: chain w1 residue 33 VAL Chi-restraints excluded: chain w1 residue 38 THR Chi-restraints excluded: chain w1 residue 49 GLU Chi-restraints excluded: chain w1 residue 51 GLU Chi-restraints excluded: chain U1 residue 25 THR Chi-restraints excluded: chain U1 residue 27 PHE Chi-restraints excluded: chain U1 residue 38 ASP Chi-restraints excluded: chain U1 residue 44 VAL Chi-restraints excluded: chain U1 residue 103 THR Chi-restraints excluded: chain U1 residue 110 TYR Chi-restraints excluded: chain B1 residue 25 HIS Chi-restraints excluded: chain B1 residue 125 CYS Chi-restraints excluded: chain B1 residue 140 GLU Chi-restraints excluded: chain B1 residue 182 ASN Chi-restraints excluded: chain B1 residue 219 TRP Chi-restraints excluded: chain B1 residue 252 TYR Chi-restraints excluded: chain B1 residue 257 GLN Chi-restraints excluded: chain B1 residue 359 LEU Chi-restraints excluded: chain B1 residue 366 LEU Chi-restraints excluded: chain B1 residue 381 SER Chi-restraints excluded: chain B1 residue 386 ARG Chi-restraints excluded: chain b1 residue 31 PHE Chi-restraints excluded: chain b1 residue 45 VAL Chi-restraints excluded: chain b1 residue 126 ILE Chi-restraints excluded: chain b1 residue 144 MET Chi-restraints excluded: chain b1 residue 194 GLN Chi-restraints excluded: chain b1 residue 357 SER Chi-restraints excluded: chain b1 residue 358 LEU Chi-restraints excluded: chain b1 residue 376 ASN Chi-restraints excluded: chain b1 residue 425 VAL Chi-restraints excluded: chain b1 residue 437 GLU Chi-restraints excluded: chain b1 residue 463 GLU Chi-restraints excluded: chain f2 residue 7 LEU Chi-restraints excluded: chain f2 residue 19 ILE Chi-restraints excluded: chain f2 residue 56 VAL Chi-restraints excluded: chain f2 residue 67 VAL Chi-restraints excluded: chain f2 residue 71 GLU Chi-restraints excluded: chain f2 residue 109 VAL Chi-restraints excluded: chain W2 residue 23 VAL Chi-restraints excluded: chain W2 residue 50 LEU Chi-restraints excluded: chain w2 residue 19 THR Chi-restraints excluded: chain w2 residue 23 VAL Chi-restraints excluded: chain w2 residue 39 SER Chi-restraints excluded: chain w2 residue 52 VAL Chi-restraints excluded: chain U2 residue 33 VAL Chi-restraints excluded: chain U2 residue 38 ASP Chi-restraints excluded: chain U2 residue 42 VAL Chi-restraints excluded: chain U2 residue 52 THR Chi-restraints excluded: chain U2 residue 110 TYR Chi-restraints excluded: chain U2 residue 123 SER Chi-restraints excluded: chain B2 residue 25 HIS Chi-restraints excluded: chain B2 residue 35 LEU Chi-restraints excluded: chain B2 residue 43 GLU Chi-restraints excluded: chain B2 residue 63 LEU Chi-restraints excluded: chain B2 residue 82 VAL Chi-restraints excluded: chain B2 residue 133 THR Chi-restraints excluded: chain B2 residue 182 ASN Chi-restraints excluded: chain B2 residue 195 ILE Chi-restraints excluded: chain B2 residue 206 VAL Chi-restraints excluded: chain B2 residue 341 LEU Chi-restraints excluded: chain B2 residue 355 GLU Chi-restraints excluded: chain B2 residue 358 LEU Chi-restraints excluded: chain B2 residue 359 LEU Chi-restraints excluded: chain B2 residue 366 LEU Chi-restraints excluded: chain B2 residue 455 ILE Chi-restraints excluded: chain b2 residue 49 LEU Chi-restraints excluded: chain b2 residue 109 ARG Chi-restraints excluded: chain b2 residue 171 MET Chi-restraints excluded: chain b2 residue 202 LEU Chi-restraints excluded: chain b2 residue 220 THR Chi-restraints excluded: chain b2 residue 226 LEU Chi-restraints excluded: chain b2 residue 240 VAL Chi-restraints excluded: chain b2 residue 339 LEU Chi-restraints excluded: chain b2 residue 358 LEU Chi-restraints excluded: chain b2 residue 425 VAL Chi-restraints excluded: chain b2 residue 437 GLU Chi-restraints excluded: chain b2 residue 466 MET Chi-restraints excluded: chain f3 residue 4 PHE Chi-restraints excluded: chain f3 residue 25 THR Chi-restraints excluded: chain f3 residue 34 GLN Chi-restraints excluded: chain f3 residue 56 VAL Chi-restraints excluded: chain f3 residue 69 THR Chi-restraints excluded: chain W3 residue 23 VAL Chi-restraints excluded: chain W3 residue 32 ARG Chi-restraints excluded: chain W3 residue 39 SER Chi-restraints excluded: chain W3 residue 50 LEU Chi-restraints excluded: chain w3 residue 23 VAL Chi-restraints excluded: chain w3 residue 25 THR Chi-restraints excluded: chain w3 residue 31 ARG Chi-restraints excluded: chain w3 residue 33 VAL Chi-restraints excluded: chain w3 residue 34 GLU Chi-restraints excluded: chain w3 residue 39 SER Chi-restraints excluded: chain U3 residue 17 LEU Chi-restraints excluded: chain U3 residue 38 ASP Chi-restraints excluded: chain U3 residue 52 THR Chi-restraints excluded: chain U3 residue 103 THR Chi-restraints excluded: chain U3 residue 110 TYR Chi-restraints excluded: chain U3 residue 122 SER Chi-restraints excluded: chain U3 residue 123 SER Chi-restraints excluded: chain B3 residue 25 HIS Chi-restraints excluded: chain B3 residue 50 LEU Chi-restraints excluded: chain B3 residue 74 ILE Chi-restraints excluded: chain B3 residue 125 CYS Chi-restraints excluded: chain B3 residue 126 ILE Chi-restraints excluded: chain B3 residue 182 ASN Chi-restraints excluded: chain B3 residue 358 LEU Chi-restraints excluded: chain B3 residue 425 VAL Chi-restraints excluded: chain B3 residue 434 SER Chi-restraints excluded: chain b3 residue 43 GLU Chi-restraints excluded: chain b3 residue 195 ILE Chi-restraints excluded: chain b3 residue 218 LYS Chi-restraints excluded: chain b3 residue 358 LEU Chi-restraints excluded: chain b3 residue 392 SER Chi-restraints excluded: chain b3 residue 453 MET Chi-restraints excluded: chain f4 residue 25 THR Chi-restraints excluded: chain f4 residue 56 VAL Chi-restraints excluded: chain f4 residue 58 VAL Chi-restraints excluded: chain f4 residue 64 SER Chi-restraints excluded: chain f4 residue 69 THR Chi-restraints excluded: chain f4 residue 77 ARG Chi-restraints excluded: chain f4 residue 90 VAL Chi-restraints excluded: chain f4 residue 102 HIS Chi-restraints excluded: chain W4 residue 7 LEU Chi-restraints excluded: chain W4 residue 23 VAL Chi-restraints excluded: chain W4 residue 34 GLU Chi-restraints excluded: chain w4 residue 15 HIS Chi-restraints excluded: chain w4 residue 25 THR Chi-restraints excluded: chain U4 residue 27 PHE Chi-restraints excluded: chain U4 residue 52 THR Chi-restraints excluded: chain U4 residue 91 VAL Chi-restraints excluded: chain U4 residue 103 THR Chi-restraints excluded: chain U4 residue 110 TYR Chi-restraints excluded: chain B4 residue 35 LEU Chi-restraints excluded: chain B4 residue 125 CYS Chi-restraints excluded: chain B4 residue 137 MET Chi-restraints excluded: chain B4 residue 144 MET Chi-restraints excluded: chain B4 residue 173 SER Chi-restraints excluded: chain B4 residue 206 VAL Chi-restraints excluded: chain B4 residue 269 LEU Chi-restraints excluded: chain B4 residue 287 ASP Chi-restraints excluded: chain B4 residue 292 MET Chi-restraints excluded: chain B4 residue 355 GLU Chi-restraints excluded: chain B4 residue 366 LEU Chi-restraints excluded: chain b4 residue 35 LEU Chi-restraints excluded: chain b4 residue 45 VAL Chi-restraints excluded: chain b4 residue 132 ARG Chi-restraints excluded: chain b4 residue 226 LEU Chi-restraints excluded: chain b4 residue 240 VAL Chi-restraints excluded: chain b4 residue 273 ILE Chi-restraints excluded: chain b4 residue 283 GLU Chi-restraints excluded: chain b4 residue 340 ASN Chi-restraints excluded: chain b4 residue 460 GLU Chi-restraints excluded: chain f5 residue 4 PHE Chi-restraints excluded: chain f5 residue 29 ILE Chi-restraints excluded: chain f5 residue 42 VAL Chi-restraints excluded: chain f5 residue 56 VAL Chi-restraints excluded: chain W5 residue 23 VAL Chi-restraints excluded: chain W5 residue 39 SER Chi-restraints excluded: chain w5 residue 23 VAL Chi-restraints excluded: chain w5 residue 39 SER Chi-restraints excluded: chain U5 residue 20 HIS Chi-restraints excluded: chain U5 residue 30 ARG Chi-restraints excluded: chain U5 residue 38 ASP Chi-restraints excluded: chain U5 residue 52 THR Chi-restraints excluded: chain U5 residue 67 ILE Chi-restraints excluded: chain U5 residue 75 VAL Chi-restraints excluded: chain U5 residue 110 TYR Chi-restraints excluded: chain B5 residue 25 HIS Chi-restraints excluded: chain B5 residue 54 THR Chi-restraints excluded: chain B5 residue 126 ILE Chi-restraints excluded: chain B5 residue 140 GLU Chi-restraints excluded: chain B5 residue 202 LEU Chi-restraints excluded: chain B5 residue 206 VAL Chi-restraints excluded: chain B5 residue 252 TYR Chi-restraints excluded: chain B5 residue 284 SER Chi-restraints excluded: chain B5 residue 359 LEU Chi-restraints excluded: chain B5 residue 425 VAL Chi-restraints excluded: chain B5 residue 434 SER Chi-restraints excluded: chain B5 residue 489 ILE Chi-restraints excluded: chain b5 residue 43 GLU Chi-restraints excluded: chain b5 residue 109 ARG Chi-restraints excluded: chain b5 residue 126 ILE Chi-restraints excluded: chain b5 residue 144 MET Chi-restraints excluded: chain b5 residue 218 LYS Chi-restraints excluded: chain b5 residue 252 TYR Chi-restraints excluded: chain b5 residue 269 LEU Chi-restraints excluded: chain b5 residue 333 LEU Chi-restraints excluded: chain b5 residue 357 SER Chi-restraints excluded: chain b5 residue 358 LEU Chi-restraints excluded: chain b5 residue 362 ILE Chi-restraints excluded: chain b5 residue 425 VAL Chi-restraints excluded: chain b5 residue 463 GLU Chi-restraints excluded: chain b5 residue 466 MET Chi-restraints excluded: chain b5 residue 478 GLU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 780 random chunks: chunk 497 optimal weight: 0.8980 chunk 269 optimal weight: 10.0000 chunk 99 optimal weight: 8.9990 chunk 170 optimal weight: 10.0000 chunk 637 optimal weight: 5.9990 chunk 524 optimal weight: 20.0000 chunk 714 optimal weight: 0.9990 chunk 146 optimal weight: 7.9990 chunk 775 optimal weight: 0.7980 chunk 711 optimal weight: 9.9990 chunk 2 optimal weight: 20.0000 overall best weight: 3.3386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** f 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 342 GLN ** b 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f1 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f1 87 ASN ** W1 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1 356 GLN ** b1 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f2 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w2 53 GLN ** B2 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b2 342 GLN ** W3 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3 25 HIS b3 34 GLN ** b3 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w4 27 GLN U4 20 HIS B5 356 GLN ** b5 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b5 342 GLN ** b5 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b5 492 GLN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3130 r_free = 0.3130 target = 0.071142 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.2856 r_free = 0.2856 target = 0.057458 restraints weight = 196537.865| |-----------------------------------------------------------------------------| r_work (start): 0.2819 rms_B_bonded: 4.35 r_work: 0.2654 rms_B_bonded: 4.66 restraints_weight: 0.5000 r_work (final): 0.2654 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8700 moved from start: 0.1260 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.068 63648 Z= 0.232 Angle : 0.682 13.789 86070 Z= 0.343 Chirality : 0.042 0.240 9066 Planarity : 0.005 0.106 11430 Dihedral : 5.183 65.946 8851 Min Nonbonded Distance : 2.438 Molprobity Statistics. All-atom Clashscore : 11.73 Ramachandran Plot: Outliers : 0.47 % Allowed : 7.97 % Favored : 91.56 % Rotamer: Outliers : 6.64 % Allowed : 29.63 % Favored : 63.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.26 % Cis-general : 0.00 % Twisted Proline : 2.13 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.20 (0.10), residues: 7866 helix: 1.22 (0.09), residues: 3414 sheet: -0.23 (0.16), residues: 1044 loop : -1.52 (0.11), residues: 3408 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRPb4 157 HIS 0.012 0.001 HISU4 66 PHE 0.025 0.001 PHEB1 147 TYR 0.020 0.001 TYRW5 46 ARG 0.010 0.000 ARG w 60 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15732 Ramachandran restraints generated. 7866 Oldfield, 0 Emsley, 7866 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15732 Ramachandran restraints generated. 7866 Oldfield, 0 Emsley, 7866 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1848 residues out of total 6426 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 425 poor density : 1423 time to evaluate : 5.436 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: symmetry clash REVERT: f 17 GLU cc_start: 0.9341 (mm-30) cc_final: 0.9114 (mm-30) REVERT: f 34 GLN cc_start: 0.8714 (OUTLIER) cc_final: 0.8133 (mp10) REVERT: f 86 GLU cc_start: 0.9194 (tp30) cc_final: 0.8972 (tp30) REVERT: W 44 LYS cc_start: 0.9760 (mtpp) cc_final: 0.9364 (mtmm) REVERT: w 51 GLU cc_start: 0.9373 (pt0) cc_final: 0.8959 (pt0) REVERT: U 17 LEU cc_start: 0.9531 (tp) cc_final: 0.9288 (tp) REVERT: U 84 MET cc_start: 0.8380 (mtp) cc_final: 0.8162 (mtt) REVERT: B 265 GLN cc_start: 0.9313 (mm110) cc_final: 0.9068 (mm110) REVERT: b 136 MET cc_start: 0.9559 (mtm) cc_final: 0.9302 (mtm) REVERT: b 156 THR cc_start: 0.9176 (m) cc_final: 0.8951 (p) REVERT: b 359 LEU cc_start: 0.9730 (mm) cc_final: 0.9480 (mm) REVERT: b 411 MET cc_start: 0.9664 (mtm) cc_final: 0.9385 (mtm) REVERT: b 417 GLU cc_start: 0.9571 (OUTLIER) cc_final: 0.8899 (tp30) REVERT: f1 65 LEU cc_start: 0.9377 (tt) cc_final: 0.9097 (tt) REVERT: f1 87 ASN cc_start: 0.9586 (OUTLIER) cc_final: 0.9347 (p0) REVERT: W1 31 ARG cc_start: 0.9452 (OUTLIER) cc_final: 0.9216 (ptp90) REVERT: w1 45 LYS cc_start: 0.9402 (ptpp) cc_final: 0.9029 (ptpp) REVERT: w1 49 GLU cc_start: 0.9234 (OUTLIER) cc_final: 0.8958 (pm20) REVERT: U1 27 PHE cc_start: 0.7894 (OUTLIER) cc_final: 0.7512 (m-10) REVERT: U1 62 GLN cc_start: 0.8945 (tm-30) cc_final: 0.8675 (tm-30) REVERT: B1 241 GLU cc_start: 0.8483 (pp20) cc_final: 0.8092 (pp20) REVERT: B1 252 TYR cc_start: 0.9549 (OUTLIER) cc_final: 0.8325 (t80) REVERT: B1 366 LEU cc_start: 0.9691 (OUTLIER) cc_final: 0.9391 (mm) REVERT: B1 380 MET cc_start: 0.8771 (mmm) cc_final: 0.8454 (tpp) REVERT: B1 393 TRP cc_start: 0.9152 (t60) cc_final: 0.8785 (t60) REVERT: B1 463 GLU cc_start: 0.9172 (mm-30) cc_final: 0.8892 (mm-30) REVERT: b1 150 GLU cc_start: 0.8563 (pt0) cc_final: 0.7891 (pm20) REVERT: b1 241 GLU cc_start: 0.8609 (pp20) cc_final: 0.8403 (pp20) REVERT: b1 359 LEU cc_start: 0.9770 (mm) cc_final: 0.9452 (mm) REVERT: b1 437 GLU cc_start: 0.9482 (OUTLIER) cc_final: 0.9069 (pt0) REVERT: b1 475 TYR cc_start: 0.9690 (m-80) cc_final: 0.9455 (m-80) REVERT: f2 17 GLU cc_start: 0.9316 (mm-30) cc_final: 0.9081 (mm-30) REVERT: U2 38 ASP cc_start: 0.7895 (OUTLIER) cc_final: 0.7518 (t0) REVERT: U2 62 GLN cc_start: 0.8972 (tm-30) cc_final: 0.8377 (tm-30) REVERT: U2 114 ARG cc_start: 0.8903 (ptp90) cc_final: 0.8616 (ptp90) REVERT: B2 187 ARG cc_start: 0.9196 (ttm110) cc_final: 0.8956 (ttm110) REVERT: B2 252 TYR cc_start: 0.9524 (OUTLIER) cc_final: 0.8627 (t80) REVERT: B2 265 GLN cc_start: 0.9254 (mm-40) cc_final: 0.8711 (mm110) REVERT: B2 342 GLN cc_start: 0.8720 (mp10) cc_final: 0.8310 (mp10) REVERT: B2 346 ASP cc_start: 0.9083 (t0) cc_final: 0.8778 (t0) REVERT: B2 355 GLU cc_start: 0.9274 (OUTLIER) cc_final: 0.8783 (tt0) REVERT: B2 380 MET cc_start: 0.9010 (mtp) cc_final: 0.8775 (mtp) REVERT: B2 466 MET cc_start: 0.9549 (ttt) cc_final: 0.9338 (ttp) REVERT: b2 241 GLU cc_start: 0.8562 (pp20) cc_final: 0.8277 (pp20) REVERT: b2 242 ASP cc_start: 0.7991 (p0) cc_final: 0.7777 (p0) REVERT: b2 437 GLU cc_start: 0.9354 (OUTLIER) cc_final: 0.8938 (pt0) REVERT: b2 453 MET cc_start: 0.8827 (OUTLIER) cc_final: 0.8342 (ppp) REVERT: f3 16 ASP cc_start: 0.9052 (t0) cc_final: 0.8759 (t0) REVERT: f3 17 GLU cc_start: 0.9157 (mm-30) cc_final: 0.8753 (mm-30) REVERT: f3 34 GLN cc_start: 0.8996 (OUTLIER) cc_final: 0.8378 (mp10) REVERT: W3 32 ARG cc_start: 0.9300 (OUTLIER) cc_final: 0.8338 (ttm-80) REVERT: W3 51 GLU cc_start: 0.9107 (tm-30) cc_final: 0.8905 (tm-30) REVERT: U3 38 ASP cc_start: 0.8388 (OUTLIER) cc_final: 0.8087 (t0) REVERT: U3 50 GLU cc_start: 0.8296 (mp0) cc_final: 0.7688 (mp0) REVERT: U3 62 GLN cc_start: 0.9073 (pp30) cc_final: 0.8489 (pm20) REVERT: U3 64 GLU cc_start: 0.9462 (mt-10) cc_final: 0.8814 (tt0) REVERT: U3 74 GLN cc_start: 0.9486 (OUTLIER) cc_final: 0.9282 (pm20) REVERT: B3 241 GLU cc_start: 0.8121 (pp20) cc_final: 0.7513 (pp20) REVERT: B3 463 GLU cc_start: 0.9221 (mm-30) cc_final: 0.8843 (mm-30) REVERT: B3 488 GLU cc_start: 0.9294 (pm20) cc_final: 0.9002 (pm20) REVERT: b3 340 ASN cc_start: 0.9616 (m-40) cc_final: 0.9121 (p0) REVERT: b3 453 MET cc_start: 0.8653 (OUTLIER) cc_final: 0.7709 (ppp) REVERT: b3 498 MET cc_start: 0.9411 (tmm) cc_final: 0.9114 (tmm) REVERT: f4 5 ASP cc_start: 0.8933 (p0) cc_final: 0.8680 (p0) REVERT: f4 47 GLU cc_start: 0.8962 (tp30) cc_final: 0.8610 (tp30) REVERT: f4 77 ARG cc_start: 0.8954 (OUTLIER) cc_final: 0.8710 (ttt-90) REVERT: f4 102 HIS cc_start: 0.9476 (OUTLIER) cc_final: 0.9209 (m-70) REVERT: W4 16 ASP cc_start: 0.9313 (m-30) cc_final: 0.9027 (m-30) REVERT: W4 32 ARG cc_start: 0.9253 (OUTLIER) cc_final: 0.8146 (ptm-80) REVERT: W4 45 LYS cc_start: 0.9476 (mtmm) cc_final: 0.9267 (mtmm) REVERT: U4 27 PHE cc_start: 0.7668 (OUTLIER) cc_final: 0.7304 (m-10) REVERT: U4 50 GLU cc_start: 0.8516 (pm20) cc_final: 0.8234 (pm20) REVERT: U4 114 ARG cc_start: 0.8810 (ptp-110) cc_final: 0.8493 (ptp-110) REVERT: B4 35 LEU cc_start: 0.9391 (OUTLIER) cc_final: 0.9105 (pp) REVERT: B4 112 GLU cc_start: 0.9501 (mm-30) cc_final: 0.9258 (mm-30) REVERT: B4 256 GLU cc_start: 0.9057 (pm20) cc_final: 0.8751 (pm20) REVERT: B4 366 LEU cc_start: 0.9637 (OUTLIER) cc_final: 0.9218 (mm) REVERT: B4 371 GLU cc_start: 0.9419 (pm20) cc_final: 0.9078 (pm20) REVERT: B4 463 GLU cc_start: 0.9050 (mm-30) cc_final: 0.8843 (mm-30) REVERT: B4 478 GLU cc_start: 0.9497 (mm-30) cc_final: 0.9207 (mm-30) REVERT: b4 61 ASP cc_start: 0.8357 (t0) cc_final: 0.8146 (t0) REVERT: b4 339 LEU cc_start: 0.9562 (tp) cc_final: 0.9357 (tp) REVERT: b4 359 LEU cc_start: 0.9810 (mm) cc_final: 0.9456 (mm) REVERT: b4 380 MET cc_start: 0.7980 (tpp) cc_final: 0.7755 (tpp) REVERT: b4 399 ARG cc_start: 0.9552 (tpp80) cc_final: 0.9056 (tpp80) REVERT: b4 453 MET cc_start: 0.8905 (OUTLIER) cc_final: 0.8212 (ppp) REVERT: b4 469 GLU cc_start: 0.9315 (mm-30) cc_final: 0.8976 (mm-30) REVERT: b4 477 LYS cc_start: 0.9771 (mtpp) cc_final: 0.9570 (mtpp) REVERT: b4 488 GLU cc_start: 0.9377 (pm20) cc_final: 0.9119 (pm20) REVERT: U5 17 LEU cc_start: 0.9583 (tp) cc_final: 0.9279 (tp) REVERT: U5 62 GLN cc_start: 0.9139 (tm-30) cc_final: 0.8586 (tm-30) REVERT: B5 112 GLU cc_start: 0.9468 (mm-30) cc_final: 0.9235 (mm-30) REVERT: B5 140 GLU cc_start: 0.9197 (OUTLIER) cc_final: 0.8654 (tp30) REVERT: B5 187 ARG cc_start: 0.9321 (ttm110) cc_final: 0.8799 (ttm110) REVERT: B5 241 GLU cc_start: 0.8513 (tm-30) cc_final: 0.8240 (pp20) REVERT: b5 61 ASP cc_start: 0.8459 (t0) cc_final: 0.8219 (t0) REVERT: b5 109 ARG cc_start: 0.9598 (OUTLIER) cc_final: 0.9211 (ptp-110) REVERT: b5 124 CYS cc_start: 0.7810 (OUTLIER) cc_final: 0.6755 (t) REVERT: b5 137 MET cc_start: 0.9679 (mmm) cc_final: 0.9422 (mmm) REVERT: b5 252 TYR cc_start: 0.9043 (OUTLIER) cc_final: 0.8516 (t80) REVERT: b5 356 GLN cc_start: 0.9590 (tt0) cc_final: 0.9220 (tp40) REVERT: b5 453 MET cc_start: 0.8781 (OUTLIER) cc_final: 0.7958 (ppp) REVERT: b5 466 MET cc_start: 0.9541 (OUTLIER) cc_final: 0.8237 (ppp) outliers start: 425 outliers final: 271 residues processed: 1684 average time/residue: 0.5836 time to fit residues: 1664.5454 Evaluate side-chains 1641 residues out of total 6426 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 303 poor density : 1338 time to evaluate : 5.295 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain f residue 4 PHE Chi-restraints excluded: chain f residue 34 GLN Chi-restraints excluded: chain f residue 45 ASP Chi-restraints excluded: chain f residue 58 VAL Chi-restraints excluded: chain f residue 62 SER Chi-restraints excluded: chain f residue 109 VAL Chi-restraints excluded: chain W residue 23 VAL Chi-restraints excluded: chain W residue 26 VAL Chi-restraints excluded: chain W residue 41 SER Chi-restraints excluded: chain W residue 50 LEU Chi-restraints excluded: chain w residue 23 VAL Chi-restraints excluded: chain w residue 25 THR Chi-restraints excluded: chain w residue 33 VAL Chi-restraints excluded: chain w residue 52 VAL Chi-restraints excluded: chain U residue 55 GLU Chi-restraints excluded: chain U residue 108 SER Chi-restraints excluded: chain U residue 110 TYR Chi-restraints excluded: chain U residue 122 SER Chi-restraints excluded: chain U residue 123 SER Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 63 LEU Chi-restraints excluded: chain B residue 74 ILE Chi-restraints excluded: chain B residue 125 CYS Chi-restraints excluded: chain B residue 129 GLU Chi-restraints excluded: chain B residue 202 LEU Chi-restraints excluded: chain B residue 206 VAL Chi-restraints excluded: chain B residue 359 LEU Chi-restraints excluded: chain B residue 381 SER Chi-restraints excluded: chain B residue 434 SER Chi-restraints excluded: chain b residue 25 HIS Chi-restraints excluded: chain b residue 31 PHE Chi-restraints excluded: chain b residue 195 ILE Chi-restraints excluded: chain b residue 218 LYS Chi-restraints excluded: chain b residue 226 LEU Chi-restraints excluded: chain b residue 240 VAL Chi-restraints excluded: chain b residue 255 MET Chi-restraints excluded: chain b residue 281 THR Chi-restraints excluded: chain b residue 286 LEU Chi-restraints excluded: chain b residue 337 ASP Chi-restraints excluded: chain b residue 339 LEU Chi-restraints excluded: chain b residue 340 ASN Chi-restraints excluded: chain b residue 358 LEU Chi-restraints excluded: chain b residue 417 GLU Chi-restraints excluded: chain b residue 467 LEU Chi-restraints excluded: chain b residue 474 THR Chi-restraints excluded: chain f1 residue 4 PHE Chi-restraints excluded: chain f1 residue 25 THR Chi-restraints excluded: chain f1 residue 28 THR Chi-restraints excluded: chain f1 residue 29 ILE Chi-restraints excluded: chain f1 residue 56 VAL Chi-restraints excluded: chain f1 residue 58 VAL Chi-restraints excluded: chain f1 residue 87 ASN Chi-restraints excluded: chain f1 residue 103 LEU Chi-restraints excluded: chain f1 residue 109 VAL Chi-restraints excluded: chain W1 residue 23 VAL Chi-restraints excluded: chain W1 residue 31 ARG Chi-restraints excluded: chain W1 residue 34 GLU Chi-restraints excluded: chain W1 residue 39 SER Chi-restraints excluded: chain W1 residue 41 SER Chi-restraints excluded: chain W1 residue 52 VAL Chi-restraints excluded: chain w1 residue 23 VAL Chi-restraints excluded: chain w1 residue 25 THR Chi-restraints excluded: chain w1 residue 31 ARG Chi-restraints excluded: chain w1 residue 33 VAL Chi-restraints excluded: chain w1 residue 49 GLU Chi-restraints excluded: chain w1 residue 51 GLU Chi-restraints excluded: chain w1 residue 53 GLN Chi-restraints excluded: chain U1 residue 25 THR Chi-restraints excluded: chain U1 residue 27 PHE Chi-restraints excluded: chain U1 residue 38 ASP Chi-restraints excluded: chain U1 residue 44 VAL Chi-restraints excluded: chain U1 residue 52 THR Chi-restraints excluded: chain U1 residue 103 THR Chi-restraints excluded: chain U1 residue 110 TYR Chi-restraints excluded: chain B1 residue 25 HIS Chi-restraints excluded: chain B1 residue 125 CYS Chi-restraints excluded: chain B1 residue 182 ASN Chi-restraints excluded: chain B1 residue 219 TRP Chi-restraints excluded: chain B1 residue 252 TYR Chi-restraints excluded: chain B1 residue 261 LEU Chi-restraints excluded: chain B1 residue 269 LEU Chi-restraints excluded: chain B1 residue 359 LEU Chi-restraints excluded: chain B1 residue 366 LEU Chi-restraints excluded: chain B1 residue 386 ARG Chi-restraints excluded: chain B1 residue 458 LEU Chi-restraints excluded: chain B1 residue 474 THR Chi-restraints excluded: chain b1 residue 45 VAL Chi-restraints excluded: chain b1 residue 50 LEU Chi-restraints excluded: chain b1 residue 126 ILE Chi-restraints excluded: chain b1 residue 144 MET Chi-restraints excluded: chain b1 residue 159 THR Chi-restraints excluded: chain b1 residue 226 LEU Chi-restraints excluded: chain b1 residue 269 LEU Chi-restraints excluded: chain b1 residue 358 LEU Chi-restraints excluded: chain b1 residue 368 VAL Chi-restraints excluded: chain b1 residue 376 ASN Chi-restraints excluded: chain b1 residue 425 VAL Chi-restraints excluded: chain b1 residue 437 GLU Chi-restraints excluded: chain b1 residue 463 GLU Chi-restraints excluded: chain f2 residue 7 LEU Chi-restraints excluded: chain f2 residue 19 ILE Chi-restraints excluded: chain f2 residue 56 VAL Chi-restraints excluded: chain f2 residue 67 VAL Chi-restraints excluded: chain f2 residue 71 GLU Chi-restraints excluded: chain f2 residue 109 VAL Chi-restraints excluded: chain W2 residue 23 VAL Chi-restraints excluded: chain W2 residue 50 LEU Chi-restraints excluded: chain w2 residue 19 THR Chi-restraints excluded: chain w2 residue 23 VAL Chi-restraints excluded: chain w2 residue 39 SER Chi-restraints excluded: chain w2 residue 52 VAL Chi-restraints excluded: chain U2 residue 4 MET Chi-restraints excluded: chain U2 residue 33 VAL Chi-restraints excluded: chain U2 residue 38 ASP Chi-restraints excluded: chain U2 residue 42 VAL Chi-restraints excluded: chain U2 residue 52 THR Chi-restraints excluded: chain U2 residue 106 VAL Chi-restraints excluded: chain U2 residue 110 TYR Chi-restraints excluded: chain U2 residue 123 SER Chi-restraints excluded: chain B2 residue 25 HIS Chi-restraints excluded: chain B2 residue 35 LEU Chi-restraints excluded: chain B2 residue 43 GLU Chi-restraints excluded: chain B2 residue 63 LEU Chi-restraints excluded: chain B2 residue 82 VAL Chi-restraints excluded: chain B2 residue 133 THR Chi-restraints excluded: chain B2 residue 182 ASN Chi-restraints excluded: chain B2 residue 195 ILE Chi-restraints excluded: chain B2 residue 206 VAL Chi-restraints excluded: chain B2 residue 252 TYR Chi-restraints excluded: chain B2 residue 341 LEU Chi-restraints excluded: chain B2 residue 355 GLU Chi-restraints excluded: chain B2 residue 358 LEU Chi-restraints excluded: chain B2 residue 359 LEU Chi-restraints excluded: chain B2 residue 366 LEU Chi-restraints excluded: chain B2 residue 391 GLU Chi-restraints excluded: chain B2 residue 425 VAL Chi-restraints excluded: chain B2 residue 455 ILE Chi-restraints excluded: chain b2 residue 49 LEU Chi-restraints excluded: chain b2 residue 109 ARG Chi-restraints excluded: chain b2 residue 171 MET Chi-restraints excluded: chain b2 residue 202 LEU Chi-restraints excluded: chain b2 residue 220 THR Chi-restraints excluded: chain b2 residue 226 LEU Chi-restraints excluded: chain b2 residue 240 VAL Chi-restraints excluded: chain b2 residue 269 LEU Chi-restraints excluded: chain b2 residue 358 LEU Chi-restraints excluded: chain b2 residue 425 VAL Chi-restraints excluded: chain b2 residue 437 GLU Chi-restraints excluded: chain b2 residue 453 MET Chi-restraints excluded: chain b2 residue 466 MET Chi-restraints excluded: chain f3 residue 4 PHE Chi-restraints excluded: chain f3 residue 25 THR Chi-restraints excluded: chain f3 residue 34 GLN Chi-restraints excluded: chain f3 residue 56 VAL Chi-restraints excluded: chain f3 residue 69 THR Chi-restraints excluded: chain f3 residue 109 VAL Chi-restraints excluded: chain W3 residue 23 VAL Chi-restraints excluded: chain W3 residue 32 ARG Chi-restraints excluded: chain W3 residue 39 SER Chi-restraints excluded: chain W3 residue 41 SER Chi-restraints excluded: chain w3 residue 23 VAL Chi-restraints excluded: chain w3 residue 25 THR Chi-restraints excluded: chain w3 residue 31 ARG Chi-restraints excluded: chain w3 residue 33 VAL Chi-restraints excluded: chain w3 residue 39 SER Chi-restraints excluded: chain w3 residue 40 VAL Chi-restraints excluded: chain U3 residue 9 LEU Chi-restraints excluded: chain U3 residue 17 LEU Chi-restraints excluded: chain U3 residue 20 HIS Chi-restraints excluded: chain U3 residue 38 ASP Chi-restraints excluded: chain U3 residue 52 THR Chi-restraints excluded: chain U3 residue 74 GLN Chi-restraints excluded: chain U3 residue 103 THR Chi-restraints excluded: chain U3 residue 110 TYR Chi-restraints excluded: chain U3 residue 122 SER Chi-restraints excluded: chain U3 residue 123 SER Chi-restraints excluded: chain B3 residue 50 LEU Chi-restraints excluded: chain B3 residue 74 ILE Chi-restraints excluded: chain B3 residue 123 CYS Chi-restraints excluded: chain B3 residue 125 CYS Chi-restraints excluded: chain B3 residue 126 ILE Chi-restraints excluded: chain B3 residue 172 VAL Chi-restraints excluded: chain B3 residue 182 ASN Chi-restraints excluded: chain B3 residue 206 VAL Chi-restraints excluded: chain B3 residue 258 MET Chi-restraints excluded: chain B3 residue 274 VAL Chi-restraints excluded: chain B3 residue 358 LEU Chi-restraints excluded: chain B3 residue 425 VAL Chi-restraints excluded: chain B3 residue 434 SER Chi-restraints excluded: chain b3 residue 39 ASN Chi-restraints excluded: chain b3 residue 43 GLU Chi-restraints excluded: chain b3 residue 159 THR Chi-restraints excluded: chain b3 residue 166 ARG Chi-restraints excluded: chain b3 residue 194 GLN Chi-restraints excluded: chain b3 residue 195 ILE Chi-restraints excluded: chain b3 residue 206 VAL Chi-restraints excluded: chain b3 residue 218 LYS Chi-restraints excluded: chain b3 residue 358 LEU Chi-restraints excluded: chain b3 residue 392 SER Chi-restraints excluded: chain b3 residue 453 MET Chi-restraints excluded: chain f4 residue 25 THR Chi-restraints excluded: chain f4 residue 56 VAL Chi-restraints excluded: chain f4 residue 58 VAL Chi-restraints excluded: chain f4 residue 64 SER Chi-restraints excluded: chain f4 residue 69 THR Chi-restraints excluded: chain f4 residue 77 ARG Chi-restraints excluded: chain f4 residue 90 VAL Chi-restraints excluded: chain f4 residue 102 HIS Chi-restraints excluded: chain f4 residue 109 VAL Chi-restraints excluded: chain W4 residue 7 LEU Chi-restraints excluded: chain W4 residue 23 VAL Chi-restraints excluded: chain W4 residue 32 ARG Chi-restraints excluded: chain W4 residue 34 GLU Chi-restraints excluded: chain w4 residue 17 LEU Chi-restraints excluded: chain w4 residue 23 VAL Chi-restraints excluded: chain w4 residue 25 THR Chi-restraints excluded: chain U4 residue 20 HIS Chi-restraints excluded: chain U4 residue 27 PHE Chi-restraints excluded: chain U4 residue 42 VAL Chi-restraints excluded: chain U4 residue 52 THR Chi-restraints excluded: chain U4 residue 69 VAL Chi-restraints excluded: chain U4 residue 75 VAL Chi-restraints excluded: chain U4 residue 91 VAL Chi-restraints excluded: chain U4 residue 103 THR Chi-restraints excluded: chain U4 residue 110 TYR Chi-restraints excluded: chain B4 residue 35 LEU Chi-restraints excluded: chain B4 residue 50 LEU Chi-restraints excluded: chain B4 residue 125 CYS Chi-restraints excluded: chain B4 residue 137 MET Chi-restraints excluded: chain B4 residue 144 MET Chi-restraints excluded: chain B4 residue 173 SER Chi-restraints excluded: chain B4 residue 206 VAL Chi-restraints excluded: chain B4 residue 262 ASP Chi-restraints excluded: chain B4 residue 287 ASP Chi-restraints excluded: chain B4 residue 292 MET Chi-restraints excluded: chain B4 residue 325 LEU Chi-restraints excluded: chain B4 residue 341 LEU Chi-restraints excluded: chain B4 residue 358 LEU Chi-restraints excluded: chain B4 residue 366 LEU Chi-restraints excluded: chain B4 residue 434 SER Chi-restraints excluded: chain B4 residue 453 MET Chi-restraints excluded: chain b4 residue 35 LEU Chi-restraints excluded: chain b4 residue 45 VAL Chi-restraints excluded: chain b4 residue 132 ARG Chi-restraints excluded: chain b4 residue 226 LEU Chi-restraints excluded: chain b4 residue 240 VAL Chi-restraints excluded: chain b4 residue 283 GLU Chi-restraints excluded: chain b4 residue 340 ASN Chi-restraints excluded: chain b4 residue 358 LEU Chi-restraints excluded: chain b4 residue 453 MET Chi-restraints excluded: chain f5 residue 4 PHE Chi-restraints excluded: chain f5 residue 29 ILE Chi-restraints excluded: chain f5 residue 30 THR Chi-restraints excluded: chain f5 residue 42 VAL Chi-restraints excluded: chain f5 residue 56 VAL Chi-restraints excluded: chain f5 residue 109 VAL Chi-restraints excluded: chain W5 residue 23 VAL Chi-restraints excluded: chain W5 residue 39 SER Chi-restraints excluded: chain W5 residue 51 GLU Chi-restraints excluded: chain w5 residue 23 VAL Chi-restraints excluded: chain w5 residue 39 SER Chi-restraints excluded: chain w5 residue 43 LEU Chi-restraints excluded: chain U5 residue 20 HIS Chi-restraints excluded: chain U5 residue 30 ARG Chi-restraints excluded: chain U5 residue 38 ASP Chi-restraints excluded: chain U5 residue 52 THR Chi-restraints excluded: chain U5 residue 67 ILE Chi-restraints excluded: chain U5 residue 75 VAL Chi-restraints excluded: chain U5 residue 110 TYR Chi-restraints excluded: chain B5 residue 25 HIS Chi-restraints excluded: chain B5 residue 35 LEU Chi-restraints excluded: chain B5 residue 54 THR Chi-restraints excluded: chain B5 residue 126 ILE Chi-restraints excluded: chain B5 residue 140 GLU Chi-restraints excluded: chain B5 residue 206 VAL Chi-restraints excluded: chain B5 residue 252 TYR Chi-restraints excluded: chain B5 residue 269 LEU Chi-restraints excluded: chain B5 residue 284 SER Chi-restraints excluded: chain B5 residue 359 LEU Chi-restraints excluded: chain B5 residue 418 GLU Chi-restraints excluded: chain B5 residue 425 VAL Chi-restraints excluded: chain B5 residue 434 SER Chi-restraints excluded: chain B5 residue 478 GLU Chi-restraints excluded: chain B5 residue 489 ILE Chi-restraints excluded: chain b5 residue 43 GLU Chi-restraints excluded: chain b5 residue 109 ARG Chi-restraints excluded: chain b5 residue 124 CYS Chi-restraints excluded: chain b5 residue 126 ILE Chi-restraints excluded: chain b5 residue 144 MET Chi-restraints excluded: chain b5 residue 159 THR Chi-restraints excluded: chain b5 residue 202 LEU Chi-restraints excluded: chain b5 residue 218 LYS Chi-restraints excluded: chain b5 residue 252 TYR Chi-restraints excluded: chain b5 residue 269 LEU Chi-restraints excluded: chain b5 residue 333 LEU Chi-restraints excluded: chain b5 residue 337 ASP Chi-restraints excluded: chain b5 residue 357 SER Chi-restraints excluded: chain b5 residue 358 LEU Chi-restraints excluded: chain b5 residue 362 ILE Chi-restraints excluded: chain b5 residue 425 VAL Chi-restraints excluded: chain b5 residue 453 MET Chi-restraints excluded: chain b5 residue 463 GLU Chi-restraints excluded: chain b5 residue 466 MET Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 780 random chunks: chunk 370 optimal weight: 0.0030 chunk 252 optimal weight: 20.0000 chunk 729 optimal weight: 9.9990 chunk 338 optimal weight: 4.9990 chunk 758 optimal weight: 4.9990 chunk 439 optimal weight: 4.9990 chunk 472 optimal weight: 5.9990 chunk 345 optimal weight: 2.9990 chunk 608 optimal weight: 0.9980 chunk 343 optimal weight: 0.4980 chunk 111 optimal weight: 8.9990 overall best weight: 1.8994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** f 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 342 GLN B 345 GLN b 52 ASN b 265 GLN b 266 ASN ** b 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f1 87 ASN ** W1 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f2 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b2 342 GLN ** W3 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b3 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b3 492 GLN w4 27 GLN B4 356 GLN B5 182 ASN B5 235 HIS B5 356 GLN ** b5 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b5 342 GLN ** b5 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3153 r_free = 0.3153 target = 0.072139 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.2875 r_free = 0.2875 target = 0.058412 restraints weight = 195336.802| |-----------------------------------------------------------------------------| r_work (start): 0.2842 rms_B_bonded: 4.43 r_work: 0.2679 rms_B_bonded: 4.73 restraints_weight: 0.5000 r_work (final): 0.2679 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8680 moved from start: 0.1410 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.071 63648 Z= 0.194 Angle : 0.693 13.940 86070 Z= 0.344 Chirality : 0.042 0.238 9066 Planarity : 0.005 0.102 11430 Dihedral : 5.101 64.821 8847 Min Nonbonded Distance : 2.428 Molprobity Statistics. All-atom Clashscore : 11.29 Ramachandran Plot: Outliers : 0.47 % Allowed : 7.92 % Favored : 91.61 % Rotamer: Outliers : 6.53 % Allowed : 30.29 % Favored : 63.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.26 % Cis-general : 0.00 % Twisted Proline : 2.13 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.19 (0.10), residues: 7866 helix: 1.21 (0.09), residues: 3414 sheet: -0.16 (0.16), residues: 1026 loop : -1.52 (0.11), residues: 3426 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRPb4 157 HIS 0.016 0.001 HISU4 20 PHE 0.031 0.001 PHE U 39 TYR 0.020 0.001 TYRW5 46 ARG 0.010 0.000 ARG b 91 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15732 Ramachandran restraints generated. 7866 Oldfield, 0 Emsley, 7866 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15732 Ramachandran restraints generated. 7866 Oldfield, 0 Emsley, 7866 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1881 residues out of total 6426 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 418 poor density : 1463 time to evaluate : 5.571 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: f 17 GLU cc_start: 0.9344 (mm-30) cc_final: 0.9112 (mm-30) REVERT: f 34 GLN cc_start: 0.8683 (OUTLIER) cc_final: 0.8074 (mp10) REVERT: f 71 GLU cc_start: 0.9385 (mp0) cc_final: 0.9119 (mp0) REVERT: f 86 GLU cc_start: 0.9236 (tp30) cc_final: 0.8984 (tp30) REVERT: W 44 LYS cc_start: 0.9761 (mtpp) cc_final: 0.9363 (mtmm) REVERT: w 51 GLU cc_start: 0.9372 (pt0) cc_final: 0.8950 (pt0) REVERT: U 68 GLU cc_start: 0.8422 (mm-30) cc_final: 0.8137 (mm-30) REVERT: B 241 GLU cc_start: 0.8460 (pp20) cc_final: 0.8208 (pp20) REVERT: B 265 GLN cc_start: 0.9287 (mm110) cc_final: 0.9060 (mm110) REVERT: B 366 LEU cc_start: 0.9611 (OUTLIER) cc_final: 0.9408 (mm) REVERT: b 156 THR cc_start: 0.9088 (m) cc_final: 0.8876 (p) REVERT: b 252 TYR cc_start: 0.9349 (OUTLIER) cc_final: 0.8345 (t80) REVERT: b 348 ASP cc_start: 0.8951 (t0) cc_final: 0.8728 (t0) REVERT: b 359 LEU cc_start: 0.9749 (mm) cc_final: 0.9456 (mm) REVERT: b 411 MET cc_start: 0.9672 (mtm) cc_final: 0.9382 (mtm) REVERT: b 417 GLU cc_start: 0.9606 (OUTLIER) cc_final: 0.8932 (tp30) REVERT: f1 87 ASN cc_start: 0.9519 (OUTLIER) cc_final: 0.9263 (p0) REVERT: W1 45 LYS cc_start: 0.9448 (mtmm) cc_final: 0.9170 (mtmm) REVERT: w1 45 LYS cc_start: 0.9423 (ptpp) cc_final: 0.9048 (ptpp) REVERT: w1 49 GLU cc_start: 0.9230 (OUTLIER) cc_final: 0.8955 (pm20) REVERT: U1 27 PHE cc_start: 0.7849 (OUTLIER) cc_final: 0.7481 (m-10) REVERT: U1 50 GLU cc_start: 0.8686 (pm20) cc_final: 0.7549 (pm20) REVERT: U1 62 GLN cc_start: 0.8974 (tm-30) cc_final: 0.8600 (tm-30) REVERT: B1 140 GLU cc_start: 0.9248 (OUTLIER) cc_final: 0.8609 (tp30) REVERT: B1 219 TRP cc_start: 0.8752 (OUTLIER) cc_final: 0.7958 (m-90) REVERT: B1 241 GLU cc_start: 0.8506 (pp20) cc_final: 0.8097 (pp20) REVERT: B1 252 TYR cc_start: 0.9551 (OUTLIER) cc_final: 0.8352 (t80) REVERT: B1 366 LEU cc_start: 0.9654 (OUTLIER) cc_final: 0.9352 (mm) REVERT: B1 380 MET cc_start: 0.8762 (mmm) cc_final: 0.8531 (tpp) REVERT: B1 397 MET cc_start: 0.8984 (mmm) cc_final: 0.8592 (mmm) REVERT: B1 463 GLU cc_start: 0.9126 (mm-30) cc_final: 0.8884 (mm-30) REVERT: b1 124 CYS cc_start: 0.7742 (OUTLIER) cc_final: 0.6769 (t) REVERT: b1 150 GLU cc_start: 0.8557 (pt0) cc_final: 0.7864 (pm20) REVERT: b1 194 GLN cc_start: 0.9593 (OUTLIER) cc_final: 0.9096 (tp40) REVERT: b1 241 GLU cc_start: 0.8592 (pp20) cc_final: 0.8287 (pp20) REVERT: b1 356 GLN cc_start: 0.9607 (tt0) cc_final: 0.8857 (mm-40) REVERT: b1 359 LEU cc_start: 0.9746 (mm) cc_final: 0.9273 (mm) REVERT: b1 437 GLU cc_start: 0.9488 (OUTLIER) cc_final: 0.9066 (pt0) REVERT: b1 475 TYR cc_start: 0.9671 (m-80) cc_final: 0.9440 (m-80) REVERT: f2 97 ASP cc_start: 0.8712 (p0) cc_final: 0.8475 (p0) REVERT: W2 45 LYS cc_start: 0.9434 (mtmm) cc_final: 0.9233 (mtmm) REVERT: w2 21 LYS cc_start: 0.9449 (mmtt) cc_final: 0.9147 (mmpt) REVERT: U2 38 ASP cc_start: 0.7890 (OUTLIER) cc_final: 0.7515 (t0) REVERT: U2 62 GLN cc_start: 0.8939 (tm-30) cc_final: 0.8366 (tm-30) REVERT: U2 114 ARG cc_start: 0.8904 (ptp90) cc_final: 0.8602 (ptp90) REVERT: B2 187 ARG cc_start: 0.9138 (ttm110) cc_final: 0.8893 (ttm110) REVERT: B2 252 TYR cc_start: 0.9491 (OUTLIER) cc_final: 0.8683 (t80) REVERT: B2 265 GLN cc_start: 0.9285 (mm-40) cc_final: 0.8664 (mm110) REVERT: B2 346 ASP cc_start: 0.9087 (t0) cc_final: 0.8795 (t0) REVERT: B2 355 GLU cc_start: 0.9263 (OUTLIER) cc_final: 0.8766 (tt0) REVERT: B2 380 MET cc_start: 0.9055 (mtp) cc_final: 0.8822 (mtp) REVERT: b2 91 ARG cc_start: 0.9315 (mmm160) cc_final: 0.9072 (mmm160) REVERT: b2 241 GLU cc_start: 0.8573 (pp20) cc_final: 0.8311 (pp20) REVERT: b2 242 ASP cc_start: 0.7978 (p0) cc_final: 0.7763 (p0) REVERT: b2 437 GLU cc_start: 0.9379 (OUTLIER) cc_final: 0.8985 (pt0) REVERT: b2 453 MET cc_start: 0.8752 (OUTLIER) cc_final: 0.8295 (ppp) REVERT: b2 479 CYS cc_start: 0.9419 (m) cc_final: 0.8916 (p) REVERT: f3 16 ASP cc_start: 0.9038 (t0) cc_final: 0.8762 (t0) REVERT: f3 17 GLU cc_start: 0.9150 (mm-30) cc_final: 0.8928 (mm-30) REVERT: f3 33 GLU cc_start: 0.8471 (pp20) cc_final: 0.8154 (pp20) REVERT: f3 34 GLN cc_start: 0.8918 (OUTLIER) cc_final: 0.7767 (mp10) REVERT: f3 74 GLN cc_start: 0.9222 (pm20) cc_final: 0.8998 (pm20) REVERT: W3 32 ARG cc_start: 0.9282 (OUTLIER) cc_final: 0.8221 (ttm-80) REVERT: U3 38 ASP cc_start: 0.8335 (OUTLIER) cc_final: 0.8109 (t0) REVERT: U3 50 GLU cc_start: 0.8316 (mp0) cc_final: 0.7727 (mp0) REVERT: U3 62 GLN cc_start: 0.9034 (pp30) cc_final: 0.8454 (pm20) REVERT: B3 241 GLU cc_start: 0.8203 (pp20) cc_final: 0.7560 (pp20) REVERT: B3 334 MET cc_start: 0.9004 (mpp) cc_final: 0.8791 (mpp) REVERT: B3 463 GLU cc_start: 0.9228 (mm-30) cc_final: 0.8832 (mm-30) REVERT: b3 340 ASN cc_start: 0.9596 (m-40) cc_final: 0.9154 (p0) REVERT: b3 379 GLN cc_start: 0.8799 (OUTLIER) cc_final: 0.8502 (pm20) REVERT: b3 453 MET cc_start: 0.8581 (OUTLIER) cc_final: 0.7651 (ppp) REVERT: b3 498 MET cc_start: 0.9426 (tmm) cc_final: 0.9116 (tmm) REVERT: f4 47 GLU cc_start: 0.8996 (tp30) cc_final: 0.8645 (tp30) REVERT: f4 102 HIS cc_start: 0.9470 (OUTLIER) cc_final: 0.9228 (m-70) REVERT: W4 6 GLU cc_start: 0.9177 (mm-30) cc_final: 0.8968 (mm-30) REVERT: W4 32 ARG cc_start: 0.9248 (OUTLIER) cc_final: 0.8179 (ptm-80) REVERT: w4 15 HIS cc_start: 0.9682 (OUTLIER) cc_final: 0.9479 (t-170) REVERT: U4 27 PHE cc_start: 0.7602 (OUTLIER) cc_final: 0.7294 (m-10) REVERT: U4 50 GLU cc_start: 0.8587 (pm20) cc_final: 0.8318 (pm20) REVERT: U4 114 ARG cc_start: 0.8721 (ptp-110) cc_final: 0.7936 (ptp-110) REVERT: B4 35 LEU cc_start: 0.9339 (OUTLIER) cc_final: 0.9029 (pp) REVERT: B4 76 LEU cc_start: 0.9698 (mt) cc_final: 0.9493 (mp) REVERT: B4 79 ASP cc_start: 0.9063 (m-30) cc_final: 0.8689 (m-30) REVERT: B4 187 ARG cc_start: 0.9506 (ttm-80) cc_final: 0.9242 (ttm-80) REVERT: B4 252 TYR cc_start: 0.9544 (OUTLIER) cc_final: 0.8381 (t80) REVERT: B4 366 LEU cc_start: 0.9615 (OUTLIER) cc_final: 0.9193 (mm) REVERT: B4 427 LEU cc_start: 0.9439 (mt) cc_final: 0.9198 (tt) REVERT: B4 463 GLU cc_start: 0.9059 (mm-30) cc_final: 0.8804 (mm-30) REVERT: B4 478 GLU cc_start: 0.9507 (mm-30) cc_final: 0.9207 (mm-30) REVERT: b4 170 ARG cc_start: 0.8395 (ttt90) cc_final: 0.7990 (ttt90) REVERT: b4 241 GLU cc_start: 0.7806 (OUTLIER) cc_final: 0.7531 (pp20) REVERT: b4 356 GLN cc_start: 0.9454 (mm-40) cc_final: 0.9244 (mm-40) REVERT: b4 359 LEU cc_start: 0.9810 (mm) cc_final: 0.9488 (mm) REVERT: b4 380 MET cc_start: 0.7860 (tpp) cc_final: 0.7634 (tpp) REVERT: b4 453 MET cc_start: 0.8807 (OUTLIER) cc_final: 0.8220 (ppp) REVERT: b4 469 GLU cc_start: 0.9292 (mm-30) cc_final: 0.8942 (mm-30) REVERT: w5 51 GLU cc_start: 0.9182 (pt0) cc_final: 0.8963 (pt0) REVERT: U5 17 LEU cc_start: 0.9586 (tp) cc_final: 0.9271 (tp) REVERT: U5 30 ARG cc_start: 0.8296 (OUTLIER) cc_final: 0.7441 (ptt90) REVERT: U5 50 GLU cc_start: 0.8567 (OUTLIER) cc_final: 0.7709 (pm20) REVERT: U5 62 GLN cc_start: 0.9195 (tm-30) cc_final: 0.8475 (tm-30) REVERT: B5 112 GLU cc_start: 0.9487 (mm-30) cc_final: 0.9237 (mm-30) REVERT: B5 140 GLU cc_start: 0.9242 (OUTLIER) cc_final: 0.8700 (tp30) REVERT: B5 187 ARG cc_start: 0.9318 (ttm110) cc_final: 0.8814 (ttm110) REVERT: B5 397 MET cc_start: 0.9376 (mmm) cc_final: 0.9144 (mmm) REVERT: B5 453 MET cc_start: 0.8139 (tpp) cc_final: 0.7738 (tpp) REVERT: b5 61 ASP cc_start: 0.8477 (t0) cc_final: 0.8246 (t0) REVERT: b5 79 ASP cc_start: 0.9138 (m-30) cc_final: 0.8918 (m-30) REVERT: b5 109 ARG cc_start: 0.9591 (OUTLIER) cc_final: 0.9195 (ptp-110) REVERT: b5 124 CYS cc_start: 0.7743 (OUTLIER) cc_final: 0.6720 (t) REVERT: b5 137 MET cc_start: 0.9639 (OUTLIER) cc_final: 0.9374 (mmm) REVERT: b5 194 GLN cc_start: 0.9599 (OUTLIER) cc_final: 0.9313 (tp40) REVERT: b5 252 TYR cc_start: 0.8961 (OUTLIER) cc_final: 0.8408 (t80) REVERT: b5 356 GLN cc_start: 0.9574 (tt0) cc_final: 0.9201 (tp40) REVERT: b5 453 MET cc_start: 0.8704 (OUTLIER) cc_final: 0.7940 (ppp) outliers start: 418 outliers final: 273 residues processed: 1717 average time/residue: 0.5831 time to fit residues: 1696.3250 Evaluate side-chains 1684 residues out of total 6426 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 315 poor density : 1369 time to evaluate : 5.279 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain f residue 4 PHE Chi-restraints excluded: chain f residue 33 GLU Chi-restraints excluded: chain f residue 34 GLN Chi-restraints excluded: chain f residue 45 ASP Chi-restraints excluded: chain f residue 58 VAL Chi-restraints excluded: chain f residue 62 SER Chi-restraints excluded: chain f residue 109 VAL Chi-restraints excluded: chain W residue 23 VAL Chi-restraints excluded: chain W residue 26 VAL Chi-restraints excluded: chain W residue 50 LEU Chi-restraints excluded: chain w residue 23 VAL Chi-restraints excluded: chain w residue 25 THR Chi-restraints excluded: chain w residue 33 VAL Chi-restraints excluded: chain w residue 52 VAL Chi-restraints excluded: chain U residue 108 SER Chi-restraints excluded: chain U residue 110 TYR Chi-restraints excluded: chain U residue 122 SER Chi-restraints excluded: chain U residue 123 SER Chi-restraints excluded: chain U residue 126 LEU Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 63 LEU Chi-restraints excluded: chain B residue 74 ILE Chi-restraints excluded: chain B residue 125 CYS Chi-restraints excluded: chain B residue 129 GLU Chi-restraints excluded: chain B residue 202 LEU Chi-restraints excluded: chain B residue 206 VAL Chi-restraints excluded: chain B residue 345 GLN Chi-restraints excluded: chain B residue 359 LEU Chi-restraints excluded: chain B residue 366 LEU Chi-restraints excluded: chain B residue 434 SER Chi-restraints excluded: chain B residue 467 LEU Chi-restraints excluded: chain B residue 489 ILE Chi-restraints excluded: chain b residue 25 HIS Chi-restraints excluded: chain b residue 31 PHE Chi-restraints excluded: chain b residue 135 THR Chi-restraints excluded: chain b residue 226 LEU Chi-restraints excluded: chain b residue 240 VAL Chi-restraints excluded: chain b residue 252 TYR Chi-restraints excluded: chain b residue 281 THR Chi-restraints excluded: chain b residue 286 LEU Chi-restraints excluded: chain b residue 337 ASP Chi-restraints excluded: chain b residue 339 LEU Chi-restraints excluded: chain b residue 340 ASN Chi-restraints excluded: chain b residue 358 LEU Chi-restraints excluded: chain b residue 417 GLU Chi-restraints excluded: chain b residue 474 THR Chi-restraints excluded: chain f1 residue 4 PHE Chi-restraints excluded: chain f1 residue 25 THR Chi-restraints excluded: chain f1 residue 28 THR Chi-restraints excluded: chain f1 residue 29 ILE Chi-restraints excluded: chain f1 residue 30 THR Chi-restraints excluded: chain f1 residue 56 VAL Chi-restraints excluded: chain f1 residue 58 VAL Chi-restraints excluded: chain f1 residue 87 ASN Chi-restraints excluded: chain f1 residue 103 LEU Chi-restraints excluded: chain f1 residue 109 VAL Chi-restraints excluded: chain W1 residue 23 VAL Chi-restraints excluded: chain W1 residue 39 SER Chi-restraints excluded: chain W1 residue 41 SER Chi-restraints excluded: chain W1 residue 52 VAL Chi-restraints excluded: chain w1 residue 25 THR Chi-restraints excluded: chain w1 residue 31 ARG Chi-restraints excluded: chain w1 residue 33 VAL Chi-restraints excluded: chain w1 residue 49 GLU Chi-restraints excluded: chain w1 residue 53 GLN Chi-restraints excluded: chain U1 residue 25 THR Chi-restraints excluded: chain U1 residue 27 PHE Chi-restraints excluded: chain U1 residue 38 ASP Chi-restraints excluded: chain U1 residue 44 VAL Chi-restraints excluded: chain U1 residue 52 THR Chi-restraints excluded: chain U1 residue 103 THR Chi-restraints excluded: chain U1 residue 110 TYR Chi-restraints excluded: chain B1 residue 25 HIS Chi-restraints excluded: chain B1 residue 123 CYS Chi-restraints excluded: chain B1 residue 125 CYS Chi-restraints excluded: chain B1 residue 140 GLU Chi-restraints excluded: chain B1 residue 167 THR Chi-restraints excluded: chain B1 residue 182 ASN Chi-restraints excluded: chain B1 residue 219 TRP Chi-restraints excluded: chain B1 residue 252 TYR Chi-restraints excluded: chain B1 residue 264 LEU Chi-restraints excluded: chain B1 residue 269 LEU Chi-restraints excluded: chain B1 residue 325 LEU Chi-restraints excluded: chain B1 residue 333 LEU Chi-restraints excluded: chain B1 residue 355 GLU Chi-restraints excluded: chain B1 residue 359 LEU Chi-restraints excluded: chain B1 residue 366 LEU Chi-restraints excluded: chain B1 residue 386 ARG Chi-restraints excluded: chain B1 residue 418 GLU Chi-restraints excluded: chain B1 residue 434 SER Chi-restraints excluded: chain B1 residue 458 LEU Chi-restraints excluded: chain B1 residue 468 ILE Chi-restraints excluded: chain b1 residue 45 VAL Chi-restraints excluded: chain b1 residue 50 LEU Chi-restraints excluded: chain b1 residue 124 CYS Chi-restraints excluded: chain b1 residue 126 ILE Chi-restraints excluded: chain b1 residue 144 MET Chi-restraints excluded: chain b1 residue 159 THR Chi-restraints excluded: chain b1 residue 194 GLN Chi-restraints excluded: chain b1 residue 226 LEU Chi-restraints excluded: chain b1 residue 240 VAL Chi-restraints excluded: chain b1 residue 269 LEU Chi-restraints excluded: chain b1 residue 273 ILE Chi-restraints excluded: chain b1 residue 358 LEU Chi-restraints excluded: chain b1 residue 381 SER Chi-restraints excluded: chain b1 residue 425 VAL Chi-restraints excluded: chain b1 residue 437 GLU Chi-restraints excluded: chain b1 residue 460 GLU Chi-restraints excluded: chain b1 residue 463 GLU Chi-restraints excluded: chain f2 residue 7 LEU Chi-restraints excluded: chain f2 residue 42 VAL Chi-restraints excluded: chain f2 residue 56 VAL Chi-restraints excluded: chain f2 residue 67 VAL Chi-restraints excluded: chain f2 residue 71 GLU Chi-restraints excluded: chain f2 residue 109 VAL Chi-restraints excluded: chain W2 residue 23 VAL Chi-restraints excluded: chain W2 residue 41 SER Chi-restraints excluded: chain W2 residue 47 ILE Chi-restraints excluded: chain W2 residue 50 LEU Chi-restraints excluded: chain w2 residue 39 SER Chi-restraints excluded: chain w2 residue 52 VAL Chi-restraints excluded: chain U2 residue 4 MET Chi-restraints excluded: chain U2 residue 33 VAL Chi-restraints excluded: chain U2 residue 38 ASP Chi-restraints excluded: chain U2 residue 42 VAL Chi-restraints excluded: chain U2 residue 52 THR Chi-restraints excluded: chain U2 residue 103 THR Chi-restraints excluded: chain U2 residue 106 VAL Chi-restraints excluded: chain U2 residue 110 TYR Chi-restraints excluded: chain U2 residue 123 SER Chi-restraints excluded: chain B2 residue 25 HIS Chi-restraints excluded: chain B2 residue 35 LEU Chi-restraints excluded: chain B2 residue 43 GLU Chi-restraints excluded: chain B2 residue 63 LEU Chi-restraints excluded: chain B2 residue 82 VAL Chi-restraints excluded: chain B2 residue 133 THR Chi-restraints excluded: chain B2 residue 195 ILE Chi-restraints excluded: chain B2 residue 206 VAL Chi-restraints excluded: chain B2 residue 252 TYR Chi-restraints excluded: chain B2 residue 341 LEU Chi-restraints excluded: chain B2 residue 355 GLU Chi-restraints excluded: chain B2 residue 358 LEU Chi-restraints excluded: chain B2 residue 366 LEU Chi-restraints excluded: chain B2 residue 391 GLU Chi-restraints excluded: chain B2 residue 425 VAL Chi-restraints excluded: chain B2 residue 467 LEU Chi-restraints excluded: chain B2 residue 489 ILE Chi-restraints excluded: chain b2 residue 49 LEU Chi-restraints excluded: chain b2 residue 109 ARG Chi-restraints excluded: chain b2 residue 171 MET Chi-restraints excluded: chain b2 residue 202 LEU Chi-restraints excluded: chain b2 residue 220 THR Chi-restraints excluded: chain b2 residue 226 LEU Chi-restraints excluded: chain b2 residue 240 VAL Chi-restraints excluded: chain b2 residue 269 LEU Chi-restraints excluded: chain b2 residue 358 LEU Chi-restraints excluded: chain b2 residue 425 VAL Chi-restraints excluded: chain b2 residue 437 GLU Chi-restraints excluded: chain b2 residue 453 MET Chi-restraints excluded: chain b2 residue 466 MET Chi-restraints excluded: chain f3 residue 4 PHE Chi-restraints excluded: chain f3 residue 34 GLN Chi-restraints excluded: chain f3 residue 56 VAL Chi-restraints excluded: chain f3 residue 69 THR Chi-restraints excluded: chain f3 residue 109 VAL Chi-restraints excluded: chain W3 residue 23 VAL Chi-restraints excluded: chain W3 residue 26 VAL Chi-restraints excluded: chain W3 residue 32 ARG Chi-restraints excluded: chain W3 residue 39 SER Chi-restraints excluded: chain W3 residue 41 SER Chi-restraints excluded: chain w3 residue 17 LEU Chi-restraints excluded: chain w3 residue 23 VAL Chi-restraints excluded: chain w3 residue 25 THR Chi-restraints excluded: chain w3 residue 31 ARG Chi-restraints excluded: chain w3 residue 33 VAL Chi-restraints excluded: chain w3 residue 39 SER Chi-restraints excluded: chain w3 residue 40 VAL Chi-restraints excluded: chain U3 residue 9 LEU Chi-restraints excluded: chain U3 residue 17 LEU Chi-restraints excluded: chain U3 residue 20 HIS Chi-restraints excluded: chain U3 residue 38 ASP Chi-restraints excluded: chain U3 residue 52 THR Chi-restraints excluded: chain U3 residue 103 THR Chi-restraints excluded: chain U3 residue 110 TYR Chi-restraints excluded: chain U3 residue 122 SER Chi-restraints excluded: chain B3 residue 25 HIS Chi-restraints excluded: chain B3 residue 50 LEU Chi-restraints excluded: chain B3 residue 74 ILE Chi-restraints excluded: chain B3 residue 123 CYS Chi-restraints excluded: chain B3 residue 125 CYS Chi-restraints excluded: chain B3 residue 126 ILE Chi-restraints excluded: chain B3 residue 206 VAL Chi-restraints excluded: chain B3 residue 258 MET Chi-restraints excluded: chain B3 residue 273 ILE Chi-restraints excluded: chain B3 residue 325 LEU Chi-restraints excluded: chain B3 residue 358 LEU Chi-restraints excluded: chain B3 residue 425 VAL Chi-restraints excluded: chain B3 residue 434 SER Chi-restraints excluded: chain b3 residue 39 ASN Chi-restraints excluded: chain b3 residue 43 GLU Chi-restraints excluded: chain b3 residue 126 ILE Chi-restraints excluded: chain b3 residue 166 ARG Chi-restraints excluded: chain b3 residue 194 GLN Chi-restraints excluded: chain b3 residue 195 ILE Chi-restraints excluded: chain b3 residue 206 VAL Chi-restraints excluded: chain b3 residue 218 LYS Chi-restraints excluded: chain b3 residue 358 LEU Chi-restraints excluded: chain b3 residue 379 GLN Chi-restraints excluded: chain b3 residue 392 SER Chi-restraints excluded: chain b3 residue 453 MET Chi-restraints excluded: chain f4 residue 25 THR Chi-restraints excluded: chain f4 residue 33 GLU Chi-restraints excluded: chain f4 residue 56 VAL Chi-restraints excluded: chain f4 residue 58 VAL Chi-restraints excluded: chain f4 residue 64 SER Chi-restraints excluded: chain f4 residue 69 THR Chi-restraints excluded: chain f4 residue 90 VAL Chi-restraints excluded: chain f4 residue 102 HIS Chi-restraints excluded: chain f4 residue 109 VAL Chi-restraints excluded: chain W4 residue 7 LEU Chi-restraints excluded: chain W4 residue 23 VAL Chi-restraints excluded: chain W4 residue 32 ARG Chi-restraints excluded: chain W4 residue 34 GLU Chi-restraints excluded: chain w4 residue 15 HIS Chi-restraints excluded: chain w4 residue 17 LEU Chi-restraints excluded: chain w4 residue 23 VAL Chi-restraints excluded: chain w4 residue 25 THR Chi-restraints excluded: chain U4 residue 27 PHE Chi-restraints excluded: chain U4 residue 42 VAL Chi-restraints excluded: chain U4 residue 52 THR Chi-restraints excluded: chain U4 residue 69 VAL Chi-restraints excluded: chain U4 residue 75 VAL Chi-restraints excluded: chain U4 residue 91 VAL Chi-restraints excluded: chain U4 residue 110 TYR Chi-restraints excluded: chain B4 residue 35 LEU Chi-restraints excluded: chain B4 residue 54 THR Chi-restraints excluded: chain B4 residue 82 VAL Chi-restraints excluded: chain B4 residue 125 CYS Chi-restraints excluded: chain B4 residue 173 SER Chi-restraints excluded: chain B4 residue 206 VAL Chi-restraints excluded: chain B4 residue 252 TYR Chi-restraints excluded: chain B4 residue 262 ASP Chi-restraints excluded: chain B4 residue 269 LEU Chi-restraints excluded: chain B4 residue 287 ASP Chi-restraints excluded: chain B4 residue 325 LEU Chi-restraints excluded: chain B4 residue 341 LEU Chi-restraints excluded: chain B4 residue 355 GLU Chi-restraints excluded: chain B4 residue 357 SER Chi-restraints excluded: chain B4 residue 358 LEU Chi-restraints excluded: chain B4 residue 366 LEU Chi-restraints excluded: chain B4 residue 434 SER Chi-restraints excluded: chain B4 residue 453 MET Chi-restraints excluded: chain b4 residue 35 LEU Chi-restraints excluded: chain b4 residue 226 LEU Chi-restraints excluded: chain b4 residue 240 VAL Chi-restraints excluded: chain b4 residue 241 GLU Chi-restraints excluded: chain b4 residue 283 GLU Chi-restraints excluded: chain b4 residue 340 ASN Chi-restraints excluded: chain b4 residue 453 MET Chi-restraints excluded: chain b4 residue 460 GLU Chi-restraints excluded: chain f5 residue 4 PHE Chi-restraints excluded: chain f5 residue 29 ILE Chi-restraints excluded: chain f5 residue 30 THR Chi-restraints excluded: chain f5 residue 42 VAL Chi-restraints excluded: chain f5 residue 56 VAL Chi-restraints excluded: chain f5 residue 58 VAL Chi-restraints excluded: chain f5 residue 109 VAL Chi-restraints excluded: chain W5 residue 23 VAL Chi-restraints excluded: chain W5 residue 39 SER Chi-restraints excluded: chain W5 residue 51 GLU Chi-restraints excluded: chain w5 residue 23 VAL Chi-restraints excluded: chain w5 residue 39 SER Chi-restraints excluded: chain w5 residue 43 LEU Chi-restraints excluded: chain U5 residue 20 HIS Chi-restraints excluded: chain U5 residue 30 ARG Chi-restraints excluded: chain U5 residue 38 ASP Chi-restraints excluded: chain U5 residue 50 GLU Chi-restraints excluded: chain U5 residue 52 THR Chi-restraints excluded: chain U5 residue 67 ILE Chi-restraints excluded: chain U5 residue 75 VAL Chi-restraints excluded: chain U5 residue 110 TYR Chi-restraints excluded: chain B5 residue 25 HIS Chi-restraints excluded: chain B5 residue 35 LEU Chi-restraints excluded: chain B5 residue 126 ILE Chi-restraints excluded: chain B5 residue 140 GLU Chi-restraints excluded: chain B5 residue 202 LEU Chi-restraints excluded: chain B5 residue 206 VAL Chi-restraints excluded: chain B5 residue 252 TYR Chi-restraints excluded: chain B5 residue 269 LEU Chi-restraints excluded: chain B5 residue 284 SER Chi-restraints excluded: chain B5 residue 359 LEU Chi-restraints excluded: chain B5 residue 418 GLU Chi-restraints excluded: chain B5 residue 425 VAL Chi-restraints excluded: chain B5 residue 434 SER Chi-restraints excluded: chain B5 residue 474 THR Chi-restraints excluded: chain B5 residue 489 ILE Chi-restraints excluded: chain b5 residue 43 GLU Chi-restraints excluded: chain b5 residue 109 ARG Chi-restraints excluded: chain b5 residue 124 CYS Chi-restraints excluded: chain b5 residue 126 ILE Chi-restraints excluded: chain b5 residue 137 MET Chi-restraints excluded: chain b5 residue 144 MET Chi-restraints excluded: chain b5 residue 194 GLN Chi-restraints excluded: chain b5 residue 202 LEU Chi-restraints excluded: chain b5 residue 206 VAL Chi-restraints excluded: chain b5 residue 218 LYS Chi-restraints excluded: chain b5 residue 252 TYR Chi-restraints excluded: chain b5 residue 254 VAL Chi-restraints excluded: chain b5 residue 269 LEU Chi-restraints excluded: chain b5 residue 333 LEU Chi-restraints excluded: chain b5 residue 358 LEU Chi-restraints excluded: chain b5 residue 362 ILE Chi-restraints excluded: chain b5 residue 425 VAL Chi-restraints excluded: chain b5 residue 453 MET Chi-restraints excluded: chain b5 residue 466 MET Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 780 random chunks: chunk 776 optimal weight: 8.9990 chunk 395 optimal weight: 5.9990 chunk 242 optimal weight: 0.0270 chunk 88 optimal weight: 6.9990 chunk 68 optimal weight: 8.9990 chunk 256 optimal weight: 10.0000 chunk 622 optimal weight: 0.6980 chunk 766 optimal weight: 4.9990 chunk 636 optimal weight: 5.9990 chunk 57 optimal weight: 20.0000 chunk 584 optimal weight: 10.0000 overall best weight: 3.5444 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** f 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 342 GLN b 265 GLN ** b 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W1 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b1 376 ASN ** f2 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B2 182 ASN ** B2 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b2 342 GLN ** W3 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3 182 ASN B3 356 GLN b3 34 GLN ** b3 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f4 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w4 27 GLN U4 20 HIS ** U4 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b4 145 HIS B5 356 GLN ** b5 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3141 r_free = 0.3141 target = 0.071604 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.2869 r_free = 0.2869 target = 0.057968 restraints weight = 194971.854| |-----------------------------------------------------------------------------| r_work (start): 0.2833 rms_B_bonded: 4.35 r_work: 0.2669 rms_B_bonded: 4.66 restraints_weight: 0.5000 r_work (final): 0.2669 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8696 moved from start: 0.1500 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.068 63648 Z= 0.241 Angle : 0.708 14.880 86070 Z= 0.353 Chirality : 0.043 0.308 9066 Planarity : 0.005 0.102 11430 Dihedral : 5.077 64.531 8846 Min Nonbonded Distance : 2.338 Molprobity Statistics. All-atom Clashscore : 11.73 Ramachandran Plot: Outliers : 0.48 % Allowed : 8.24 % Favored : 91.28 % Rotamer: Outliers : 6.56 % Allowed : 30.91 % Favored : 62.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.26 % Cis-general : 0.00 % Twisted Proline : 2.13 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.19 (0.10), residues: 7866 helix: 1.21 (0.09), residues: 3420 sheet: -0.17 (0.16), residues: 1026 loop : -1.52 (0.11), residues: 3420 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.001 TRPB1 393 HIS 0.009 0.001 HISU4 66 PHE 0.026 0.001 PHE U 39 TYR 0.017 0.001 TYRU2 110 ARG 0.012 0.000 ARG W 3 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15732 Ramachandran restraints generated. 7866 Oldfield, 0 Emsley, 7866 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15732 Ramachandran restraints generated. 7866 Oldfield, 0 Emsley, 7866 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1837 residues out of total 6426 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 420 poor density : 1417 time to evaluate : 5.323 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: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: f 17 GLU cc_start: 0.9392 (mm-30) cc_final: 0.9173 (mm-30) REVERT: f 34 GLN cc_start: 0.8735 (OUTLIER) cc_final: 0.8133 (mp10) REVERT: f 86 GLU cc_start: 0.9263 (tp30) cc_final: 0.8976 (tp30) REVERT: W 44 LYS cc_start: 0.9757 (mtpp) cc_final: 0.9434 (mtmm) REVERT: w 51 GLU cc_start: 0.9360 (pt0) cc_final: 0.8934 (pt0) REVERT: U 62 GLN cc_start: 0.8946 (tm-30) cc_final: 0.8642 (pm20) REVERT: B 187 ARG cc_start: 0.8528 (tpp-160) cc_final: 0.8049 (mmm160) REVERT: B 265 GLN cc_start: 0.9293 (mm110) cc_final: 0.9058 (mm110) REVERT: B 346 ASP cc_start: 0.8765 (t0) cc_final: 0.8543 (t0) REVERT: B 366 LEU cc_start: 0.9622 (OUTLIER) cc_final: 0.9413 (mm) REVERT: b 156 THR cc_start: 0.9114 (m) cc_final: 0.8902 (p) REVERT: b 241 GLU cc_start: 0.7834 (pp20) cc_final: 0.7377 (pp20) REVERT: b 252 TYR cc_start: 0.9360 (OUTLIER) cc_final: 0.8323 (t80) REVERT: b 348 ASP cc_start: 0.8915 (t0) cc_final: 0.8670 (t0) REVERT: b 359 LEU cc_start: 0.9753 (mm) cc_final: 0.9501 (mm) REVERT: b 411 MET cc_start: 0.9672 (mtm) cc_final: 0.9381 (mtm) REVERT: b 417 GLU cc_start: 0.9599 (OUTLIER) cc_final: 0.8922 (tp30) REVERT: f1 65 LEU cc_start: 0.9422 (tt) cc_final: 0.9129 (tt) REVERT: W1 31 ARG cc_start: 0.9412 (OUTLIER) cc_final: 0.9207 (ptp90) REVERT: w1 45 LYS cc_start: 0.9419 (ptpp) cc_final: 0.8993 (ptpp) REVERT: w1 49 GLU cc_start: 0.9229 (OUTLIER) cc_final: 0.8920 (pm20) REVERT: w1 58 GLN cc_start: 0.8785 (pp30) cc_final: 0.8543 (pp30) REVERT: U1 19 LYS cc_start: 0.9352 (ttpp) cc_final: 0.9087 (ttpp) REVERT: U1 62 GLN cc_start: 0.8987 (tm-30) cc_final: 0.8605 (tm-30) REVERT: B1 140 GLU cc_start: 0.9235 (OUTLIER) cc_final: 0.8586 (tp30) REVERT: B1 219 TRP cc_start: 0.8750 (OUTLIER) cc_final: 0.7984 (m-90) REVERT: B1 241 GLU cc_start: 0.8546 (pp20) cc_final: 0.8000 (pp20) REVERT: B1 252 TYR cc_start: 0.9570 (OUTLIER) cc_final: 0.8395 (t80) REVERT: B1 366 LEU cc_start: 0.9675 (OUTLIER) cc_final: 0.9386 (mm) REVERT: b1 82 VAL cc_start: 0.9349 (OUTLIER) cc_final: 0.9148 (p) REVERT: b1 124 CYS cc_start: 0.7840 (OUTLIER) cc_final: 0.6863 (t) REVERT: b1 150 GLU cc_start: 0.8639 (pt0) cc_final: 0.7908 (pm20) REVERT: b1 241 GLU cc_start: 0.8621 (pp20) cc_final: 0.8420 (pp20) REVERT: b1 356 GLN cc_start: 0.9602 (tt0) cc_final: 0.8832 (mm-40) REVERT: b1 437 GLU cc_start: 0.9505 (OUTLIER) cc_final: 0.9100 (pt0) REVERT: b1 475 TYR cc_start: 0.9668 (m-80) cc_final: 0.9456 (m-80) REVERT: w2 21 LYS cc_start: 0.9429 (mmtt) cc_final: 0.9123 (mmpt) REVERT: U2 38 ASP cc_start: 0.7897 (OUTLIER) cc_final: 0.7523 (t0) REVERT: U2 62 GLN cc_start: 0.8926 (tm-30) cc_final: 0.8354 (tm-30) REVERT: U2 114 ARG cc_start: 0.8869 (ptp90) cc_final: 0.8540 (ptp90) REVERT: B2 187 ARG cc_start: 0.9201 (ttm110) cc_final: 0.8923 (ttm110) REVERT: B2 252 TYR cc_start: 0.9534 (OUTLIER) cc_final: 0.8656 (t80) REVERT: B2 265 GLN cc_start: 0.9263 (mm-40) cc_final: 0.8875 (mm110) REVERT: B2 346 ASP cc_start: 0.9113 (t0) cc_final: 0.8790 (t0) REVERT: B2 478 GLU cc_start: 0.9398 (mm-30) cc_final: 0.9158 (mm-30) REVERT: b2 241 GLU cc_start: 0.8602 (pp20) cc_final: 0.8273 (pp20) REVERT: b2 242 ASP cc_start: 0.8018 (p0) cc_final: 0.7793 (p0) REVERT: b2 453 MET cc_start: 0.8803 (OUTLIER) cc_final: 0.8340 (ppp) REVERT: b2 479 CYS cc_start: 0.9403 (m) cc_final: 0.8867 (p) REVERT: f3 16 ASP cc_start: 0.9013 (t0) cc_final: 0.8753 (t0) REVERT: f3 17 GLU cc_start: 0.9153 (mm-30) cc_final: 0.8926 (mm-30) REVERT: f3 34 GLN cc_start: 0.8944 (OUTLIER) cc_final: 0.8238 (mp10) REVERT: U3 38 ASP cc_start: 0.8415 (OUTLIER) cc_final: 0.8155 (t0) REVERT: U3 50 GLU cc_start: 0.8316 (mp0) cc_final: 0.7668 (mp0) REVERT: U3 62 GLN cc_start: 0.9025 (pp30) cc_final: 0.8355 (pm20) REVERT: U3 74 GLN cc_start: 0.9521 (OUTLIER) cc_final: 0.9249 (pm20) REVERT: B3 241 GLU cc_start: 0.8143 (pp20) cc_final: 0.7506 (pp20) REVERT: B3 393 TRP cc_start: 0.9158 (t60) cc_final: 0.8660 (t-100) REVERT: b3 252 TYR cc_start: 0.9368 (OUTLIER) cc_final: 0.8430 (t80) REVERT: b3 340 ASN cc_start: 0.9601 (m-40) cc_final: 0.9138 (p0) REVERT: b3 379 GLN cc_start: 0.8783 (OUTLIER) cc_final: 0.8487 (pm20) REVERT: b3 453 MET cc_start: 0.8556 (OUTLIER) cc_final: 0.7620 (ppp) REVERT: b3 498 MET cc_start: 0.9432 (tmm) cc_final: 0.9124 (tmm) REVERT: f4 47 GLU cc_start: 0.9053 (tp30) cc_final: 0.8680 (tp30) REVERT: f4 102 HIS cc_start: 0.9490 (OUTLIER) cc_final: 0.9254 (m-70) REVERT: W4 16 ASP cc_start: 0.9284 (m-30) cc_final: 0.9014 (m-30) REVERT: W4 32 ARG cc_start: 0.9256 (OUTLIER) cc_final: 0.8182 (ptm-80) REVERT: w4 15 HIS cc_start: 0.9669 (OUTLIER) cc_final: 0.9450 (t-170) REVERT: w4 32 ARG cc_start: 0.9359 (OUTLIER) cc_final: 0.8858 (ptm-80) REVERT: U4 27 PHE cc_start: 0.7623 (OUTLIER) cc_final: 0.7272 (m-10) REVERT: U4 114 ARG cc_start: 0.8765 (ptp-110) cc_final: 0.8565 (ptp-110) REVERT: B4 35 LEU cc_start: 0.9376 (OUTLIER) cc_final: 0.9076 (pp) REVERT: B4 252 TYR cc_start: 0.9562 (OUTLIER) cc_final: 0.8472 (t80) REVERT: B4 366 LEU cc_start: 0.9618 (OUTLIER) cc_final: 0.9197 (mm) REVERT: B4 371 GLU cc_start: 0.9466 (pm20) cc_final: 0.9175 (pm20) REVERT: B4 463 GLU cc_start: 0.9036 (mm-30) cc_final: 0.8737 (mm-30) REVERT: B4 478 GLU cc_start: 0.9501 (mm-30) cc_final: 0.9181 (mm-30) REVERT: b4 109 ARG cc_start: 0.9613 (OUTLIER) cc_final: 0.9190 (ptt-90) REVERT: b4 170 ARG cc_start: 0.8419 (ttt90) cc_final: 0.8007 (ttt90) REVERT: b4 241 GLU cc_start: 0.7819 (pp20) cc_final: 0.7596 (pp20) REVERT: b4 356 GLN cc_start: 0.9474 (mm-40) cc_final: 0.9267 (mm-40) REVERT: b4 359 LEU cc_start: 0.9819 (OUTLIER) cc_final: 0.9483 (mm) REVERT: b4 380 MET cc_start: 0.7966 (tpp) cc_final: 0.7732 (tpp) REVERT: b4 453 MET cc_start: 0.8824 (OUTLIER) cc_final: 0.8475 (ppp) REVERT: b4 469 GLU cc_start: 0.9334 (mm-30) cc_final: 0.8987 (mm-30) REVERT: U5 50 GLU cc_start: 0.8492 (OUTLIER) cc_final: 0.7517 (pm20) REVERT: U5 62 GLN cc_start: 0.9080 (tm-30) cc_final: 0.8362 (tm-30) REVERT: B5 112 GLU cc_start: 0.9488 (mm-30) cc_final: 0.9218 (mm-30) REVERT: B5 187 ARG cc_start: 0.9330 (ttm110) cc_final: 0.8829 (ttm110) REVERT: B5 241 GLU cc_start: 0.8449 (tm-30) cc_final: 0.8029 (pp20) REVERT: B5 397 MET cc_start: 0.9413 (mmm) cc_final: 0.9207 (mmm) REVERT: B5 463 GLU cc_start: 0.9081 (mt-10) cc_final: 0.8518 (mm-30) REVERT: B5 495 ARG cc_start: 0.9346 (ttm110) cc_final: 0.9065 (ttp-110) REVERT: b5 61 ASP cc_start: 0.8488 (t0) cc_final: 0.8262 (t0) REVERT: b5 109 ARG cc_start: 0.9597 (OUTLIER) cc_final: 0.9220 (ptp-110) REVERT: b5 137 MET cc_start: 0.9654 (OUTLIER) cc_final: 0.9387 (mmm) REVERT: b5 252 TYR cc_start: 0.8966 (OUTLIER) cc_final: 0.8391 (t80) REVERT: b5 356 GLN cc_start: 0.9584 (tt0) cc_final: 0.9210 (tp40) REVERT: b5 380 MET cc_start: 0.8559 (mmm) cc_final: 0.8303 (mmm) REVERT: b5 453 MET cc_start: 0.8686 (OUTLIER) cc_final: 0.7879 (ppp) REVERT: b5 460 GLU cc_start: 0.8886 (tp30) cc_final: 0.8623 (tp30) REVERT: b5 466 MET cc_start: 0.9436 (OUTLIER) cc_final: 0.8529 (ppp) outliers start: 420 outliers final: 296 residues processed: 1674 average time/residue: 0.5837 time to fit residues: 1648.7575 Evaluate side-chains 1665 residues out of total 6426 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 335 poor density : 1330 time to evaluate : 5.573 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain f residue 4 PHE Chi-restraints excluded: chain f residue 28 THR Chi-restraints excluded: chain f residue 33 GLU Chi-restraints excluded: chain f residue 34 GLN Chi-restraints excluded: chain f residue 45 ASP Chi-restraints excluded: chain f residue 58 VAL Chi-restraints excluded: chain f residue 62 SER Chi-restraints excluded: chain f residue 109 VAL Chi-restraints excluded: chain W residue 23 VAL Chi-restraints excluded: chain W residue 26 VAL Chi-restraints excluded: chain W residue 50 LEU Chi-restraints excluded: chain w residue 23 VAL Chi-restraints excluded: chain w residue 25 THR Chi-restraints excluded: chain w residue 33 VAL Chi-restraints excluded: chain w residue 52 VAL Chi-restraints excluded: chain U residue 55 GLU Chi-restraints excluded: chain U residue 108 SER Chi-restraints excluded: chain U residue 110 TYR Chi-restraints excluded: chain U residue 122 SER Chi-restraints excluded: chain U residue 123 SER Chi-restraints excluded: chain U residue 126 LEU Chi-restraints excluded: chain U residue 134 MET Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 63 LEU Chi-restraints excluded: chain B residue 74 ILE Chi-restraints excluded: chain B residue 125 CYS Chi-restraints excluded: chain B residue 129 GLU Chi-restraints excluded: chain B residue 202 LEU Chi-restraints excluded: chain B residue 206 VAL Chi-restraints excluded: chain B residue 292 MET Chi-restraints excluded: chain B residue 359 LEU Chi-restraints excluded: chain B residue 366 LEU Chi-restraints excluded: chain B residue 381 SER Chi-restraints excluded: chain B residue 434 SER Chi-restraints excluded: chain B residue 467 LEU Chi-restraints excluded: chain B residue 489 ILE Chi-restraints excluded: chain b residue 25 HIS Chi-restraints excluded: chain b residue 135 THR Chi-restraints excluded: chain b residue 218 LYS Chi-restraints excluded: chain b residue 226 LEU Chi-restraints excluded: chain b residue 240 VAL Chi-restraints excluded: chain b residue 252 TYR Chi-restraints excluded: chain b residue 281 THR Chi-restraints excluded: chain b residue 286 LEU Chi-restraints excluded: chain b residue 337 ASP Chi-restraints excluded: chain b residue 339 LEU Chi-restraints excluded: chain b residue 340 ASN Chi-restraints excluded: chain b residue 358 LEU Chi-restraints excluded: chain b residue 417 GLU Chi-restraints excluded: chain b residue 467 LEU Chi-restraints excluded: chain b residue 474 THR Chi-restraints excluded: chain f1 residue 4 PHE Chi-restraints excluded: chain f1 residue 25 THR Chi-restraints excluded: chain f1 residue 28 THR Chi-restraints excluded: chain f1 residue 29 ILE Chi-restraints excluded: chain f1 residue 30 THR Chi-restraints excluded: chain f1 residue 56 VAL Chi-restraints excluded: chain f1 residue 58 VAL Chi-restraints excluded: chain f1 residue 103 LEU Chi-restraints excluded: chain f1 residue 109 VAL Chi-restraints excluded: chain W1 residue 23 VAL Chi-restraints excluded: chain W1 residue 31 ARG Chi-restraints excluded: chain W1 residue 39 SER Chi-restraints excluded: chain W1 residue 41 SER Chi-restraints excluded: chain W1 residue 52 VAL Chi-restraints excluded: chain w1 residue 23 VAL Chi-restraints excluded: chain w1 residue 25 THR Chi-restraints excluded: chain w1 residue 31 ARG Chi-restraints excluded: chain w1 residue 33 VAL Chi-restraints excluded: chain w1 residue 49 GLU Chi-restraints excluded: chain w1 residue 53 GLN Chi-restraints excluded: chain U1 residue 25 THR Chi-restraints excluded: chain U1 residue 38 ASP Chi-restraints excluded: chain U1 residue 44 VAL Chi-restraints excluded: chain U1 residue 103 THR Chi-restraints excluded: chain U1 residue 110 TYR Chi-restraints excluded: chain B1 residue 76 LEU Chi-restraints excluded: chain B1 residue 123 CYS Chi-restraints excluded: chain B1 residue 125 CYS Chi-restraints excluded: chain B1 residue 140 GLU Chi-restraints excluded: chain B1 residue 167 THR Chi-restraints excluded: chain B1 residue 182 ASN Chi-restraints excluded: chain B1 residue 219 TRP Chi-restraints excluded: chain B1 residue 252 TYR Chi-restraints excluded: chain B1 residue 269 LEU Chi-restraints excluded: chain B1 residue 325 LEU Chi-restraints excluded: chain B1 residue 333 LEU Chi-restraints excluded: chain B1 residue 355 GLU Chi-restraints excluded: chain B1 residue 359 LEU Chi-restraints excluded: chain B1 residue 366 LEU Chi-restraints excluded: chain B1 residue 381 SER Chi-restraints excluded: chain B1 residue 386 ARG Chi-restraints excluded: chain B1 residue 418 GLU Chi-restraints excluded: chain B1 residue 434 SER Chi-restraints excluded: chain B1 residue 458 LEU Chi-restraints excluded: chain B1 residue 461 VAL Chi-restraints excluded: chain B1 residue 468 ILE Chi-restraints excluded: chain B1 residue 474 THR Chi-restraints excluded: chain b1 residue 39 ASN Chi-restraints excluded: chain b1 residue 45 VAL Chi-restraints excluded: chain b1 residue 50 LEU Chi-restraints excluded: chain b1 residue 82 VAL Chi-restraints excluded: chain b1 residue 124 CYS Chi-restraints excluded: chain b1 residue 126 ILE Chi-restraints excluded: chain b1 residue 159 THR Chi-restraints excluded: chain b1 residue 206 VAL Chi-restraints excluded: chain b1 residue 226 LEU Chi-restraints excluded: chain b1 residue 240 VAL Chi-restraints excluded: chain b1 residue 269 LEU Chi-restraints excluded: chain b1 residue 358 LEU Chi-restraints excluded: chain b1 residue 376 ASN Chi-restraints excluded: chain b1 residue 413 LEU Chi-restraints excluded: chain b1 residue 425 VAL Chi-restraints excluded: chain b1 residue 437 GLU Chi-restraints excluded: chain b1 residue 460 GLU Chi-restraints excluded: chain b1 residue 463 GLU Chi-restraints excluded: chain f2 residue 7 LEU Chi-restraints excluded: chain f2 residue 56 VAL Chi-restraints excluded: chain f2 residue 71 GLU Chi-restraints excluded: chain f2 residue 105 LEU Chi-restraints excluded: chain f2 residue 109 VAL Chi-restraints excluded: chain W2 residue 23 VAL Chi-restraints excluded: chain W2 residue 41 SER Chi-restraints excluded: chain W2 residue 47 ILE Chi-restraints excluded: chain W2 residue 50 LEU Chi-restraints excluded: chain w2 residue 39 SER Chi-restraints excluded: chain w2 residue 52 VAL Chi-restraints excluded: chain U2 residue 33 VAL Chi-restraints excluded: chain U2 residue 38 ASP Chi-restraints excluded: chain U2 residue 42 VAL Chi-restraints excluded: chain U2 residue 52 THR Chi-restraints excluded: chain U2 residue 103 THR Chi-restraints excluded: chain U2 residue 106 VAL Chi-restraints excluded: chain U2 residue 110 TYR Chi-restraints excluded: chain U2 residue 123 SER Chi-restraints excluded: chain B2 residue 25 HIS Chi-restraints excluded: chain B2 residue 35 LEU Chi-restraints excluded: chain B2 residue 43 GLU Chi-restraints excluded: chain B2 residue 63 LEU Chi-restraints excluded: chain B2 residue 76 LEU Chi-restraints excluded: chain B2 residue 82 VAL Chi-restraints excluded: chain B2 residue 133 THR Chi-restraints excluded: chain B2 residue 195 ILE Chi-restraints excluded: chain B2 residue 206 VAL Chi-restraints excluded: chain B2 residue 252 TYR Chi-restraints excluded: chain B2 residue 341 LEU Chi-restraints excluded: chain B2 residue 358 LEU Chi-restraints excluded: chain B2 residue 359 LEU Chi-restraints excluded: chain B2 residue 366 LEU Chi-restraints excluded: chain B2 residue 391 GLU Chi-restraints excluded: chain B2 residue 425 VAL Chi-restraints excluded: chain B2 residue 455 ILE Chi-restraints excluded: chain B2 residue 467 LEU Chi-restraints excluded: chain B2 residue 489 ILE Chi-restraints excluded: chain b2 residue 49 LEU Chi-restraints excluded: chain b2 residue 109 ARG Chi-restraints excluded: chain b2 residue 171 MET Chi-restraints excluded: chain b2 residue 202 LEU Chi-restraints excluded: chain b2 residue 220 THR Chi-restraints excluded: chain b2 residue 226 LEU Chi-restraints excluded: chain b2 residue 240 VAL Chi-restraints excluded: chain b2 residue 269 LEU Chi-restraints excluded: chain b2 residue 358 LEU Chi-restraints excluded: chain b2 residue 425 VAL Chi-restraints excluded: chain b2 residue 453 MET Chi-restraints excluded: chain b2 residue 466 MET Chi-restraints excluded: chain f3 residue 4 PHE Chi-restraints excluded: chain f3 residue 25 THR Chi-restraints excluded: chain f3 residue 34 GLN Chi-restraints excluded: chain f3 residue 56 VAL Chi-restraints excluded: chain f3 residue 69 THR Chi-restraints excluded: chain f3 residue 109 VAL Chi-restraints excluded: chain W3 residue 23 VAL Chi-restraints excluded: chain W3 residue 26 VAL Chi-restraints excluded: chain W3 residue 39 SER Chi-restraints excluded: chain W3 residue 41 SER Chi-restraints excluded: chain w3 residue 17 LEU Chi-restraints excluded: chain w3 residue 23 VAL Chi-restraints excluded: chain w3 residue 25 THR Chi-restraints excluded: chain w3 residue 31 ARG Chi-restraints excluded: chain w3 residue 33 VAL Chi-restraints excluded: chain w3 residue 39 SER Chi-restraints excluded: chain w3 residue 40 VAL Chi-restraints excluded: chain U3 residue 9 LEU Chi-restraints excluded: chain U3 residue 17 LEU Chi-restraints excluded: chain U3 residue 20 HIS Chi-restraints excluded: chain U3 residue 30 ARG Chi-restraints excluded: chain U3 residue 38 ASP Chi-restraints excluded: chain U3 residue 52 THR Chi-restraints excluded: chain U3 residue 71 LEU Chi-restraints excluded: chain U3 residue 74 GLN Chi-restraints excluded: chain U3 residue 103 THR Chi-restraints excluded: chain U3 residue 110 TYR Chi-restraints excluded: chain U3 residue 122 SER Chi-restraints excluded: chain B3 residue 25 HIS Chi-restraints excluded: chain B3 residue 50 LEU Chi-restraints excluded: chain B3 residue 74 ILE Chi-restraints excluded: chain B3 residue 125 CYS Chi-restraints excluded: chain B3 residue 126 ILE Chi-restraints excluded: chain B3 residue 206 VAL Chi-restraints excluded: chain B3 residue 258 MET Chi-restraints excluded: chain B3 residue 325 LEU Chi-restraints excluded: chain B3 residue 358 LEU Chi-restraints excluded: chain B3 residue 425 VAL Chi-restraints excluded: chain B3 residue 434 SER Chi-restraints excluded: chain b3 residue 39 ASN Chi-restraints excluded: chain b3 residue 43 GLU Chi-restraints excluded: chain b3 residue 50 LEU Chi-restraints excluded: chain b3 residue 126 ILE Chi-restraints excluded: chain b3 residue 136 MET Chi-restraints excluded: chain b3 residue 166 ARG Chi-restraints excluded: chain b3 residue 194 GLN Chi-restraints excluded: chain b3 residue 195 ILE Chi-restraints excluded: chain b3 residue 206 VAL Chi-restraints excluded: chain b3 residue 218 LYS Chi-restraints excluded: chain b3 residue 252 TYR Chi-restraints excluded: chain b3 residue 358 LEU Chi-restraints excluded: chain b3 residue 379 GLN Chi-restraints excluded: chain b3 residue 392 SER Chi-restraints excluded: chain b3 residue 425 VAL Chi-restraints excluded: chain b3 residue 453 MET Chi-restraints excluded: chain f4 residue 25 THR Chi-restraints excluded: chain f4 residue 33 GLU Chi-restraints excluded: chain f4 residue 56 VAL Chi-restraints excluded: chain f4 residue 58 VAL Chi-restraints excluded: chain f4 residue 64 SER Chi-restraints excluded: chain f4 residue 69 THR Chi-restraints excluded: chain f4 residue 90 VAL Chi-restraints excluded: chain f4 residue 102 HIS Chi-restraints excluded: chain f4 residue 109 VAL Chi-restraints excluded: chain W4 residue 7 LEU Chi-restraints excluded: chain W4 residue 23 VAL Chi-restraints excluded: chain W4 residue 32 ARG Chi-restraints excluded: chain W4 residue 34 GLU Chi-restraints excluded: chain w4 residue 15 HIS Chi-restraints excluded: chain w4 residue 17 LEU Chi-restraints excluded: chain w4 residue 23 VAL Chi-restraints excluded: chain w4 residue 25 THR Chi-restraints excluded: chain w4 residue 32 ARG Chi-restraints excluded: chain U4 residue 20 HIS Chi-restraints excluded: chain U4 residue 27 PHE Chi-restraints excluded: chain U4 residue 42 VAL Chi-restraints excluded: chain U4 residue 52 THR Chi-restraints excluded: chain U4 residue 58 SER Chi-restraints excluded: chain U4 residue 69 VAL Chi-restraints excluded: chain U4 residue 75 VAL Chi-restraints excluded: chain U4 residue 91 VAL Chi-restraints excluded: chain U4 residue 92 MET Chi-restraints excluded: chain U4 residue 103 THR Chi-restraints excluded: chain U4 residue 110 TYR Chi-restraints excluded: chain U4 residue 130 ILE Chi-restraints excluded: chain B4 residue 35 LEU Chi-restraints excluded: chain B4 residue 50 LEU Chi-restraints excluded: chain B4 residue 54 THR Chi-restraints excluded: chain B4 residue 82 VAL Chi-restraints excluded: chain B4 residue 125 CYS Chi-restraints excluded: chain B4 residue 137 MET Chi-restraints excluded: chain B4 residue 144 MET Chi-restraints excluded: chain B4 residue 173 SER Chi-restraints excluded: chain B4 residue 206 VAL Chi-restraints excluded: chain B4 residue 252 TYR Chi-restraints excluded: chain B4 residue 262 ASP Chi-restraints excluded: chain B4 residue 287 ASP Chi-restraints excluded: chain B4 residue 341 LEU Chi-restraints excluded: chain B4 residue 355 GLU Chi-restraints excluded: chain B4 residue 358 LEU Chi-restraints excluded: chain B4 residue 366 LEU Chi-restraints excluded: chain B4 residue 434 SER Chi-restraints excluded: chain B4 residue 453 MET Chi-restraints excluded: chain b4 residue 35 LEU Chi-restraints excluded: chain b4 residue 109 ARG Chi-restraints excluded: chain b4 residue 226 LEU Chi-restraints excluded: chain b4 residue 240 VAL Chi-restraints excluded: chain b4 residue 273 ILE Chi-restraints excluded: chain b4 residue 283 GLU Chi-restraints excluded: chain b4 residue 340 ASN Chi-restraints excluded: chain b4 residue 359 LEU Chi-restraints excluded: chain b4 residue 453 MET Chi-restraints excluded: chain b4 residue 472 LEU Chi-restraints excluded: chain f5 residue 4 PHE Chi-restraints excluded: chain f5 residue 29 ILE Chi-restraints excluded: chain f5 residue 30 THR Chi-restraints excluded: chain f5 residue 42 VAL Chi-restraints excluded: chain f5 residue 56 VAL Chi-restraints excluded: chain f5 residue 58 VAL Chi-restraints excluded: chain f5 residue 109 VAL Chi-restraints excluded: chain W5 residue 23 VAL Chi-restraints excluded: chain W5 residue 39 SER Chi-restraints excluded: chain W5 residue 51 GLU Chi-restraints excluded: chain w5 residue 23 VAL Chi-restraints excluded: chain w5 residue 39 SER Chi-restraints excluded: chain w5 residue 43 LEU Chi-restraints excluded: chain U5 residue 20 HIS Chi-restraints excluded: chain U5 residue 30 ARG Chi-restraints excluded: chain U5 residue 50 GLU Chi-restraints excluded: chain U5 residue 52 THR Chi-restraints excluded: chain U5 residue 67 ILE Chi-restraints excluded: chain U5 residue 75 VAL Chi-restraints excluded: chain U5 residue 110 TYR Chi-restraints excluded: chain B5 residue 25 HIS Chi-restraints excluded: chain B5 residue 35 LEU Chi-restraints excluded: chain B5 residue 54 THR Chi-restraints excluded: chain B5 residue 126 ILE Chi-restraints excluded: chain B5 residue 202 LEU Chi-restraints excluded: chain B5 residue 206 VAL Chi-restraints excluded: chain B5 residue 252 TYR Chi-restraints excluded: chain B5 residue 269 LEU Chi-restraints excluded: chain B5 residue 284 SER Chi-restraints excluded: chain B5 residue 358 LEU Chi-restraints excluded: chain B5 residue 359 LEU Chi-restraints excluded: chain B5 residue 418 GLU Chi-restraints excluded: chain B5 residue 425 VAL Chi-restraints excluded: chain B5 residue 434 SER Chi-restraints excluded: chain B5 residue 474 THR Chi-restraints excluded: chain b5 residue 43 GLU Chi-restraints excluded: chain b5 residue 109 ARG Chi-restraints excluded: chain b5 residue 126 ILE Chi-restraints excluded: chain b5 residue 137 MET Chi-restraints excluded: chain b5 residue 144 MET Chi-restraints excluded: chain b5 residue 159 THR Chi-restraints excluded: chain b5 residue 202 LEU Chi-restraints excluded: chain b5 residue 206 VAL Chi-restraints excluded: chain b5 residue 215 MET Chi-restraints excluded: chain b5 residue 218 LYS Chi-restraints excluded: chain b5 residue 252 TYR Chi-restraints excluded: chain b5 residue 254 VAL Chi-restraints excluded: chain b5 residue 269 LEU Chi-restraints excluded: chain b5 residue 333 LEU Chi-restraints excluded: chain b5 residue 358 LEU Chi-restraints excluded: chain b5 residue 362 ILE Chi-restraints excluded: chain b5 residue 425 VAL Chi-restraints excluded: chain b5 residue 453 MET Chi-restraints excluded: chain b5 residue 463 GLU Chi-restraints excluded: chain b5 residue 466 MET Chi-restraints excluded: chain b5 residue 474 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 780 random chunks: chunk 759 optimal weight: 9.9990 chunk 376 optimal weight: 3.9990 chunk 36 optimal weight: 10.0000 chunk 685 optimal weight: 6.9990 chunk 425 optimal weight: 7.9990 chunk 157 optimal weight: 10.0000 chunk 286 optimal weight: 7.9990 chunk 500 optimal weight: 10.0000 chunk 676 optimal weight: 6.9990 chunk 611 optimal weight: 6.9990 chunk 603 optimal weight: 20.0000 overall best weight: 6.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** f 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 58 GLN ** B 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 342 GLN ** b 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w1 53 GLN B1 342 GLN ** B1 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1 372 GLN b1 52 ASN b1 356 GLN ** f2 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w2 53 GLN ** B2 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b2 342 GLN B3 265 GLN ** b3 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b3 72 ASN W4 4 GLN w4 27 GLN U4 20 HIS B5 356 GLN b5 342 GLN ** b5 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3103 r_free = 0.3103 target = 0.069543 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.2822 r_free = 0.2822 target = 0.055841 restraints weight = 199696.382| |-----------------------------------------------------------------------------| r_work (start): 0.2784 rms_B_bonded: 4.33 r_work: 0.2619 rms_B_bonded: 4.64 restraints_weight: 0.5000 r_work (final): 0.2619 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8734 moved from start: 0.1511 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.063 63648 Z= 0.360 Angle : 0.754 15.865 86070 Z= 0.381 Chirality : 0.044 0.245 9066 Planarity : 0.006 0.104 11430 Dihedral : 5.175 65.351 8844 Min Nonbonded Distance : 2.425 Molprobity Statistics. All-atom Clashscore : 13.56 Ramachandran Plot: Outliers : 0.48 % Allowed : 8.56 % Favored : 90.96 % Rotamer: Outliers : 7.09 % Allowed : 30.90 % Favored : 62.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.26 % Cis-general : 0.00 % Twisted Proline : 2.13 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.25 (0.10), residues: 7866 helix: 1.15 (0.09), residues: 3432 sheet: -0.28 (0.16), residues: 1050 loop : -1.53 (0.11), residues: 3384 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRPB5 393 HIS 0.008 0.001 HISU4 66 PHE 0.027 0.001 PHEB1 147 TYR 0.021 0.002 TYRU4 51 ARG 0.017 0.001 ARG b 91 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15732 Ramachandran restraints generated. 7866 Oldfield, 0 Emsley, 7866 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15732 Ramachandran restraints generated. 7866 Oldfield, 0 Emsley, 7866 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1787 residues out of total 6426 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 454 poor density : 1333 time to evaluate : 5.486 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: f 5 ASP cc_start: 0.8397 (p0) cc_final: 0.8154 (p0) REVERT: f 17 GLU cc_start: 0.9414 (mm-30) cc_final: 0.9209 (mm-30) REVERT: f 34 GLN cc_start: 0.8743 (OUTLIER) cc_final: 0.8126 (mp10) REVERT: f 86 GLU cc_start: 0.9324 (tp30) cc_final: 0.8993 (tp30) REVERT: w 51 GLU cc_start: 0.9404 (pt0) cc_final: 0.8993 (pt0) REVERT: U 50 GLU cc_start: 0.8151 (mp0) cc_final: 0.7859 (mp0) REVERT: B 187 ARG cc_start: 0.8492 (tpp-160) cc_final: 0.8087 (tpp-160) REVERT: B 265 GLN cc_start: 0.9310 (mm110) cc_final: 0.9012 (mm-40) REVERT: b 91 ARG cc_start: 0.9226 (mmm160) cc_final: 0.8986 (mmm160) REVERT: b 197 ASP cc_start: 0.9550 (p0) cc_final: 0.9318 (p0) REVERT: b 241 GLU cc_start: 0.7879 (pp20) cc_final: 0.7481 (pp20) REVERT: b 348 ASP cc_start: 0.8938 (t0) cc_final: 0.8715 (t0) REVERT: b 359 LEU cc_start: 0.9776 (mm) cc_final: 0.9563 (mm) REVERT: b 411 MET cc_start: 0.9670 (mtm) cc_final: 0.9462 (mtm) REVERT: b 417 GLU cc_start: 0.9611 (OUTLIER) cc_final: 0.8941 (tp30) REVERT: W1 31 ARG cc_start: 0.9430 (OUTLIER) cc_final: 0.9216 (ptp90) REVERT: w1 45 LYS cc_start: 0.9471 (ptpp) cc_final: 0.9017 (ptpp) REVERT: w1 49 GLU cc_start: 0.9239 (OUTLIER) cc_final: 0.8938 (pm20) REVERT: U1 19 LYS cc_start: 0.9335 (ttpp) cc_final: 0.9077 (ttpp) REVERT: U1 84 MET cc_start: 0.7965 (ppp) cc_final: 0.7396 (ppp) REVERT: B1 35 LEU cc_start: 0.9621 (OUTLIER) cc_final: 0.9382 (pp) REVERT: B1 140 GLU cc_start: 0.9275 (OUTLIER) cc_final: 0.8632 (tp30) REVERT: B1 241 GLU cc_start: 0.8565 (pp20) cc_final: 0.8038 (pp20) REVERT: B1 302 GLU cc_start: 0.8347 (OUTLIER) cc_final: 0.8015 (mm-30) REVERT: B1 366 LEU cc_start: 0.9690 (OUTLIER) cc_final: 0.9414 (mm) REVERT: B1 380 MET cc_start: 0.8743 (mmm) cc_final: 0.8320 (mmm) REVERT: B1 463 GLU cc_start: 0.9146 (mm-30) cc_final: 0.8878 (mm-30) REVERT: b1 82 VAL cc_start: 0.9371 (OUTLIER) cc_final: 0.9166 (p) REVERT: b1 124 CYS cc_start: 0.7848 (OUTLIER) cc_final: 0.6848 (t) REVERT: b1 150 GLU cc_start: 0.8622 (pt0) cc_final: 0.7847 (pm20) REVERT: b1 194 GLN cc_start: 0.9592 (OUTLIER) cc_final: 0.9106 (tp40) REVERT: b1 241 GLU cc_start: 0.8689 (pp20) cc_final: 0.8330 (pp20) REVERT: b1 356 GLN cc_start: 0.9614 (OUTLIER) cc_final: 0.8891 (mm-40) REVERT: b1 359 LEU cc_start: 0.9696 (mm) cc_final: 0.9453 (mm) REVERT: b1 437 GLU cc_start: 0.9525 (OUTLIER) cc_final: 0.9135 (pt0) REVERT: b1 453 MET cc_start: 0.8813 (ppp) cc_final: 0.8528 (ppp) REVERT: f2 17 GLU cc_start: 0.9283 (mm-30) cc_final: 0.9043 (mm-30) REVERT: w2 51 GLU cc_start: 0.9291 (pt0) cc_final: 0.9065 (pt0) REVERT: U2 62 GLN cc_start: 0.8913 (tm-30) cc_final: 0.8331 (tm-30) REVERT: U2 114 ARG cc_start: 0.8876 (ptp90) cc_final: 0.8625 (ptp90) REVERT: B2 130 ARG cc_start: 0.9102 (ttm-80) cc_final: 0.8300 (mtp85) REVERT: B2 151 LEU cc_start: 0.9325 (pp) cc_final: 0.9119 (pp) REVERT: B2 187 ARG cc_start: 0.9237 (ttm110) cc_final: 0.8986 (ttm110) REVERT: B2 252 TYR cc_start: 0.9569 (OUTLIER) cc_final: 0.8580 (t80) REVERT: B2 346 ASP cc_start: 0.9157 (t0) cc_final: 0.8895 (t0) REVERT: B2 355 GLU cc_start: 0.9306 (OUTLIER) cc_final: 0.8850 (tt0) REVERT: b2 241 GLU cc_start: 0.8678 (pp20) cc_final: 0.8345 (pp20) REVERT: b2 242 ASP cc_start: 0.8208 (p0) cc_final: 0.8005 (p0) REVERT: b2 411 MET cc_start: 0.9696 (mtt) cc_final: 0.9424 (mtp) REVERT: b2 437 GLU cc_start: 0.9428 (OUTLIER) cc_final: 0.9122 (mp0) REVERT: b2 453 MET cc_start: 0.8915 (OUTLIER) cc_final: 0.8507 (ppp) REVERT: b2 460 GLU cc_start: 0.9070 (tp30) cc_final: 0.8847 (tp30) REVERT: b2 479 CYS cc_start: 0.9508 (m) cc_final: 0.9032 (p) REVERT: f3 16 ASP cc_start: 0.9021 (t0) cc_final: 0.8743 (t0) REVERT: f3 17 GLU cc_start: 0.9170 (mm-30) cc_final: 0.8941 (mm-30) REVERT: f3 34 GLN cc_start: 0.8897 (OUTLIER) cc_final: 0.7573 (mp10) REVERT: W3 58 GLN cc_start: 0.8147 (tm-30) cc_final: 0.7940 (tm-30) REVERT: w3 31 ARG cc_start: 0.8961 (OUTLIER) cc_final: 0.7969 (mtm-85) REVERT: U3 38 ASP cc_start: 0.8506 (OUTLIER) cc_final: 0.8216 (t0) REVERT: U3 50 GLU cc_start: 0.8319 (mp0) cc_final: 0.7603 (mp0) REVERT: U3 62 GLN cc_start: 0.9072 (pp30) cc_final: 0.8261 (pm20) REVERT: U3 64 GLU cc_start: 0.9507 (mt-10) cc_final: 0.8972 (tt0) REVERT: U3 74 GLN cc_start: 0.9533 (OUTLIER) cc_final: 0.9331 (pm20) REVERT: B3 241 GLU cc_start: 0.8153 (pp20) cc_final: 0.7593 (pp20) REVERT: B3 366 LEU cc_start: 0.9653 (OUTLIER) cc_final: 0.9449 (mm) REVERT: b3 287 ASP cc_start: 0.9248 (t0) cc_final: 0.8914 (p0) REVERT: b3 340 ASN cc_start: 0.9597 (m-40) cc_final: 0.8902 (p0) REVERT: b3 379 GLN cc_start: 0.8842 (OUTLIER) cc_final: 0.8575 (pm20) REVERT: b3 453 MET cc_start: 0.8702 (OUTLIER) cc_final: 0.7785 (ppp) REVERT: b3 498 MET cc_start: 0.9436 (tmm) cc_final: 0.9132 (tmm) REVERT: f4 47 GLU cc_start: 0.9105 (tp30) cc_final: 0.8697 (tp30) REVERT: f4 102 HIS cc_start: 0.9533 (OUTLIER) cc_final: 0.9200 (m-70) REVERT: W4 16 ASP cc_start: 0.9319 (m-30) cc_final: 0.9036 (m-30) REVERT: w4 15 HIS cc_start: 0.9709 (OUTLIER) cc_final: 0.9396 (t-170) REVERT: w4 32 ARG cc_start: 0.9427 (OUTLIER) cc_final: 0.9021 (ptm-80) REVERT: w4 53 GLN cc_start: 0.9307 (tt0) cc_final: 0.8864 (tm-30) REVERT: U4 27 PHE cc_start: 0.7727 (OUTLIER) cc_final: 0.7257 (m-10) REVERT: B4 35 LEU cc_start: 0.9467 (OUTLIER) cc_final: 0.9169 (pp) REVERT: B4 116 LYS cc_start: 0.9698 (tmtt) cc_final: 0.9496 (ptpp) REVERT: B4 366 LEU cc_start: 0.9663 (OUTLIER) cc_final: 0.9266 (mm) REVERT: B4 478 GLU cc_start: 0.9537 (mm-30) cc_final: 0.9219 (mm-30) REVERT: B4 506 LYS cc_start: 0.9009 (tppt) cc_final: 0.8726 (tppt) REVERT: b4 109 ARG cc_start: 0.9613 (OUTLIER) cc_final: 0.9211 (ptt-90) REVERT: b4 170 ARG cc_start: 0.8534 (ttt90) cc_final: 0.8133 (ttt90) REVERT: b4 241 GLU cc_start: 0.7934 (pp20) cc_final: 0.7711 (pp20) REVERT: b4 287 ASP cc_start: 0.9156 (t0) cc_final: 0.8714 (p0) REVERT: b4 359 LEU cc_start: 0.9827 (OUTLIER) cc_final: 0.9540 (mm) REVERT: b4 453 MET cc_start: 0.8984 (OUTLIER) cc_final: 0.8681 (ppp) REVERT: b4 469 GLU cc_start: 0.9343 (mm-30) cc_final: 0.8988 (mm-30) REVERT: U5 62 GLN cc_start: 0.9049 (tm-30) cc_final: 0.8479 (tm-30) REVERT: B5 112 GLU cc_start: 0.9519 (mm-30) cc_final: 0.9238 (mm-30) REVERT: B5 397 MET cc_start: 0.9393 (mmm) cc_final: 0.9181 (mmm) REVERT: B5 495 ARG cc_start: 0.9358 (ttm110) cc_final: 0.9129 (ttm110) REVERT: b5 79 ASP cc_start: 0.9130 (m-30) cc_final: 0.8878 (m-30) REVERT: b5 109 ARG cc_start: 0.9610 (OUTLIER) cc_final: 0.9227 (ptp-110) REVERT: b5 124 CYS cc_start: 0.7983 (OUTLIER) cc_final: 0.6945 (t) REVERT: b5 137 MET cc_start: 0.9678 (OUTLIER) cc_final: 0.9389 (mmm) REVERT: b5 194 GLN cc_start: 0.9604 (OUTLIER) cc_final: 0.9316 (tp40) REVERT: b5 215 MET cc_start: 0.8497 (OUTLIER) cc_final: 0.8041 (ptp) REVERT: b5 252 TYR cc_start: 0.9186 (OUTLIER) cc_final: 0.8508 (t80) REVERT: b5 356 GLN cc_start: 0.9608 (tt0) cc_final: 0.9219 (tp40) REVERT: b5 460 GLU cc_start: 0.8962 (tp30) cc_final: 0.8664 (tp30) REVERT: b5 466 MET cc_start: 0.9444 (OUTLIER) cc_final: 0.8531 (ppp) outliers start: 454 outliers final: 320 residues processed: 1624 average time/residue: 0.6013 time to fit residues: 1659.5483 Evaluate side-chains 1632 residues out of total 6426 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 360 poor density : 1272 time to evaluate : 5.354 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain f residue 4 PHE Chi-restraints excluded: chain f residue 28 THR Chi-restraints excluded: chain f residue 33 GLU Chi-restraints excluded: chain f residue 34 GLN Chi-restraints excluded: chain f residue 45 ASP Chi-restraints excluded: chain f residue 58 VAL Chi-restraints excluded: chain f residue 62 SER Chi-restraints excluded: chain f residue 109 VAL Chi-restraints excluded: chain W residue 23 VAL Chi-restraints excluded: chain W residue 26 VAL Chi-restraints excluded: chain W residue 50 LEU Chi-restraints excluded: chain W residue 51 GLU Chi-restraints excluded: chain w residue 23 VAL Chi-restraints excluded: chain w residue 25 THR Chi-restraints excluded: chain w residue 33 VAL Chi-restraints excluded: chain w residue 52 VAL Chi-restraints excluded: chain U residue 55 GLU Chi-restraints excluded: chain U residue 108 SER Chi-restraints excluded: chain U residue 110 TYR Chi-restraints excluded: chain U residue 122 SER Chi-restraints excluded: chain U residue 123 SER Chi-restraints excluded: chain U residue 126 LEU Chi-restraints excluded: chain U residue 134 MET Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 63 LEU Chi-restraints excluded: chain B residue 74 ILE Chi-restraints excluded: chain B residue 125 CYS Chi-restraints excluded: chain B residue 129 GLU Chi-restraints excluded: chain B residue 202 LEU Chi-restraints excluded: chain B residue 206 VAL Chi-restraints excluded: chain B residue 292 MET Chi-restraints excluded: chain B residue 341 LEU Chi-restraints excluded: chain B residue 359 LEU Chi-restraints excluded: chain B residue 381 SER Chi-restraints excluded: chain B residue 434 SER Chi-restraints excluded: chain B residue 467 LEU Chi-restraints excluded: chain B residue 489 ILE Chi-restraints excluded: chain b residue 25 HIS Chi-restraints excluded: chain b residue 132 ARG Chi-restraints excluded: chain b residue 135 THR Chi-restraints excluded: chain b residue 218 LYS Chi-restraints excluded: chain b residue 226 LEU Chi-restraints excluded: chain b residue 240 VAL Chi-restraints excluded: chain b residue 255 MET Chi-restraints excluded: chain b residue 281 THR Chi-restraints excluded: chain b residue 286 LEU Chi-restraints excluded: chain b residue 333 LEU Chi-restraints excluded: chain b residue 337 ASP Chi-restraints excluded: chain b residue 339 LEU Chi-restraints excluded: chain b residue 353 VAL Chi-restraints excluded: chain b residue 358 LEU Chi-restraints excluded: chain b residue 417 GLU Chi-restraints excluded: chain b residue 467 LEU Chi-restraints excluded: chain b residue 474 THR Chi-restraints excluded: chain f1 residue 4 PHE Chi-restraints excluded: chain f1 residue 25 THR Chi-restraints excluded: chain f1 residue 28 THR Chi-restraints excluded: chain f1 residue 29 ILE Chi-restraints excluded: chain f1 residue 30 THR Chi-restraints excluded: chain f1 residue 56 VAL Chi-restraints excluded: chain f1 residue 58 VAL Chi-restraints excluded: chain f1 residue 103 LEU Chi-restraints excluded: chain f1 residue 109 VAL Chi-restraints excluded: chain W1 residue 23 VAL Chi-restraints excluded: chain W1 residue 31 ARG Chi-restraints excluded: chain W1 residue 39 SER Chi-restraints excluded: chain W1 residue 41 SER Chi-restraints excluded: chain W1 residue 52 VAL Chi-restraints excluded: chain w1 residue 23 VAL Chi-restraints excluded: chain w1 residue 25 THR Chi-restraints excluded: chain w1 residue 31 ARG Chi-restraints excluded: chain w1 residue 33 VAL Chi-restraints excluded: chain w1 residue 49 GLU Chi-restraints excluded: chain w1 residue 53 GLN Chi-restraints excluded: chain U1 residue 25 THR Chi-restraints excluded: chain U1 residue 38 ASP Chi-restraints excluded: chain U1 residue 44 VAL Chi-restraints excluded: chain U1 residue 103 THR Chi-restraints excluded: chain U1 residue 110 TYR Chi-restraints excluded: chain B1 residue 25 HIS Chi-restraints excluded: chain B1 residue 35 LEU Chi-restraints excluded: chain B1 residue 54 THR Chi-restraints excluded: chain B1 residue 123 CYS Chi-restraints excluded: chain B1 residue 125 CYS Chi-restraints excluded: chain B1 residue 140 GLU Chi-restraints excluded: chain B1 residue 167 THR Chi-restraints excluded: chain B1 residue 182 ASN Chi-restraints excluded: chain B1 residue 206 VAL Chi-restraints excluded: chain B1 residue 219 TRP Chi-restraints excluded: chain B1 residue 269 LEU Chi-restraints excluded: chain B1 residue 302 GLU Chi-restraints excluded: chain B1 residue 325 LEU Chi-restraints excluded: chain B1 residue 333 LEU Chi-restraints excluded: chain B1 residue 343 THR Chi-restraints excluded: chain B1 residue 355 GLU Chi-restraints excluded: chain B1 residue 359 LEU Chi-restraints excluded: chain B1 residue 366 LEU Chi-restraints excluded: chain B1 residue 386 ARG Chi-restraints excluded: chain B1 residue 418 GLU Chi-restraints excluded: chain B1 residue 434 SER Chi-restraints excluded: chain B1 residue 468 ILE Chi-restraints excluded: chain B1 residue 474 THR Chi-restraints excluded: chain b1 residue 39 ASN Chi-restraints excluded: chain b1 residue 45 VAL Chi-restraints excluded: chain b1 residue 50 LEU Chi-restraints excluded: chain b1 residue 82 VAL Chi-restraints excluded: chain b1 residue 124 CYS Chi-restraints excluded: chain b1 residue 144 MET Chi-restraints excluded: chain b1 residue 159 THR Chi-restraints excluded: chain b1 residue 194 GLN Chi-restraints excluded: chain b1 residue 206 VAL Chi-restraints excluded: chain b1 residue 226 LEU Chi-restraints excluded: chain b1 residue 240 VAL Chi-restraints excluded: chain b1 residue 269 LEU Chi-restraints excluded: chain b1 residue 356 GLN Chi-restraints excluded: chain b1 residue 358 LEU Chi-restraints excluded: chain b1 residue 368 VAL Chi-restraints excluded: chain b1 residue 381 SER Chi-restraints excluded: chain b1 residue 413 LEU Chi-restraints excluded: chain b1 residue 425 VAL Chi-restraints excluded: chain b1 residue 437 GLU Chi-restraints excluded: chain b1 residue 460 GLU Chi-restraints excluded: chain b1 residue 463 GLU Chi-restraints excluded: chain f2 residue 4 PHE Chi-restraints excluded: chain f2 residue 7 LEU Chi-restraints excluded: chain f2 residue 30 THR Chi-restraints excluded: chain f2 residue 56 VAL Chi-restraints excluded: chain f2 residue 105 LEU Chi-restraints excluded: chain f2 residue 109 VAL Chi-restraints excluded: chain W2 residue 23 VAL Chi-restraints excluded: chain W2 residue 41 SER Chi-restraints excluded: chain W2 residue 47 ILE Chi-restraints excluded: chain W2 residue 50 LEU Chi-restraints excluded: chain w2 residue 23 VAL Chi-restraints excluded: chain w2 residue 39 SER Chi-restraints excluded: chain w2 residue 40 VAL Chi-restraints excluded: chain w2 residue 52 VAL Chi-restraints excluded: chain U2 residue 4 MET Chi-restraints excluded: chain U2 residue 33 VAL Chi-restraints excluded: chain U2 residue 42 VAL Chi-restraints excluded: chain U2 residue 52 THR Chi-restraints excluded: chain U2 residue 68 GLU Chi-restraints excluded: chain U2 residue 103 THR Chi-restraints excluded: chain U2 residue 106 VAL Chi-restraints excluded: chain U2 residue 110 TYR Chi-restraints excluded: chain U2 residue 123 SER Chi-restraints excluded: chain B2 residue 25 HIS Chi-restraints excluded: chain B2 residue 35 LEU Chi-restraints excluded: chain B2 residue 43 GLU Chi-restraints excluded: chain B2 residue 63 LEU Chi-restraints excluded: chain B2 residue 82 VAL Chi-restraints excluded: chain B2 residue 133 THR Chi-restraints excluded: chain B2 residue 195 ILE Chi-restraints excluded: chain B2 residue 206 VAL Chi-restraints excluded: chain B2 residue 252 TYR Chi-restraints excluded: chain B2 residue 341 LEU Chi-restraints excluded: chain B2 residue 355 GLU Chi-restraints excluded: chain B2 residue 358 LEU Chi-restraints excluded: chain B2 residue 359 LEU Chi-restraints excluded: chain B2 residue 366 LEU Chi-restraints excluded: chain B2 residue 381 SER Chi-restraints excluded: chain B2 residue 391 GLU Chi-restraints excluded: chain B2 residue 425 VAL Chi-restraints excluded: chain B2 residue 455 ILE Chi-restraints excluded: chain B2 residue 467 LEU Chi-restraints excluded: chain B2 residue 489 ILE Chi-restraints excluded: chain b2 residue 49 LEU Chi-restraints excluded: chain b2 residue 50 LEU Chi-restraints excluded: chain b2 residue 109 ARG Chi-restraints excluded: chain b2 residue 171 MET Chi-restraints excluded: chain b2 residue 202 LEU Chi-restraints excluded: chain b2 residue 220 THR Chi-restraints excluded: chain b2 residue 226 LEU Chi-restraints excluded: chain b2 residue 240 VAL Chi-restraints excluded: chain b2 residue 339 LEU Chi-restraints excluded: chain b2 residue 358 LEU Chi-restraints excluded: chain b2 residue 425 VAL Chi-restraints excluded: chain b2 residue 437 GLU Chi-restraints excluded: chain b2 residue 453 MET Chi-restraints excluded: chain b2 residue 466 MET Chi-restraints excluded: chain f3 residue 4 PHE Chi-restraints excluded: chain f3 residue 25 THR Chi-restraints excluded: chain f3 residue 34 GLN Chi-restraints excluded: chain f3 residue 56 VAL Chi-restraints excluded: chain f3 residue 69 THR Chi-restraints excluded: chain f3 residue 109 VAL Chi-restraints excluded: chain W3 residue 23 VAL Chi-restraints excluded: chain W3 residue 26 VAL Chi-restraints excluded: chain W3 residue 39 SER Chi-restraints excluded: chain W3 residue 41 SER Chi-restraints excluded: chain W3 residue 51 GLU Chi-restraints excluded: chain w3 residue 17 LEU Chi-restraints excluded: chain w3 residue 23 VAL Chi-restraints excluded: chain w3 residue 25 THR Chi-restraints excluded: chain w3 residue 31 ARG Chi-restraints excluded: chain w3 residue 33 VAL Chi-restraints excluded: chain w3 residue 34 GLU Chi-restraints excluded: chain w3 residue 39 SER Chi-restraints excluded: chain w3 residue 40 VAL Chi-restraints excluded: chain U3 residue 17 LEU Chi-restraints excluded: chain U3 residue 20 HIS Chi-restraints excluded: chain U3 residue 27 PHE Chi-restraints excluded: chain U3 residue 30 ARG Chi-restraints excluded: chain U3 residue 38 ASP Chi-restraints excluded: chain U3 residue 52 THR Chi-restraints excluded: chain U3 residue 74 GLN Chi-restraints excluded: chain U3 residue 103 THR Chi-restraints excluded: chain U3 residue 110 TYR Chi-restraints excluded: chain U3 residue 122 SER Chi-restraints excluded: chain B3 residue 25 HIS Chi-restraints excluded: chain B3 residue 37 SER Chi-restraints excluded: chain B3 residue 50 LEU Chi-restraints excluded: chain B3 residue 63 LEU Chi-restraints excluded: chain B3 residue 74 ILE Chi-restraints excluded: chain B3 residue 125 CYS Chi-restraints excluded: chain B3 residue 126 ILE Chi-restraints excluded: chain B3 residue 206 VAL Chi-restraints excluded: chain B3 residue 258 MET Chi-restraints excluded: chain B3 residue 283 GLU Chi-restraints excluded: chain B3 residue 358 LEU Chi-restraints excluded: chain B3 residue 366 LEU Chi-restraints excluded: chain B3 residue 425 VAL Chi-restraints excluded: chain B3 residue 434 SER Chi-restraints excluded: chain b3 residue 39 ASN Chi-restraints excluded: chain b3 residue 43 GLU Chi-restraints excluded: chain b3 residue 50 LEU Chi-restraints excluded: chain b3 residue 126 ILE Chi-restraints excluded: chain b3 residue 136 MET Chi-restraints excluded: chain b3 residue 194 GLN Chi-restraints excluded: chain b3 residue 195 ILE Chi-restraints excluded: chain b3 residue 206 VAL Chi-restraints excluded: chain b3 residue 218 LYS Chi-restraints excluded: chain b3 residue 255 MET Chi-restraints excluded: chain b3 residue 358 LEU Chi-restraints excluded: chain b3 residue 379 GLN Chi-restraints excluded: chain b3 residue 381 SER Chi-restraints excluded: chain b3 residue 392 SER Chi-restraints excluded: chain b3 residue 425 VAL Chi-restraints excluded: chain b3 residue 453 MET Chi-restraints excluded: chain b3 residue 474 THR Chi-restraints excluded: chain f4 residue 25 THR Chi-restraints excluded: chain f4 residue 29 ILE Chi-restraints excluded: chain f4 residue 33 GLU Chi-restraints excluded: chain f4 residue 42 VAL Chi-restraints excluded: chain f4 residue 56 VAL Chi-restraints excluded: chain f4 residue 58 VAL Chi-restraints excluded: chain f4 residue 62 SER Chi-restraints excluded: chain f4 residue 64 SER Chi-restraints excluded: chain f4 residue 69 THR Chi-restraints excluded: chain f4 residue 90 VAL Chi-restraints excluded: chain f4 residue 102 HIS Chi-restraints excluded: chain f4 residue 109 VAL Chi-restraints excluded: chain W4 residue 7 LEU Chi-restraints excluded: chain W4 residue 23 VAL Chi-restraints excluded: chain W4 residue 34 GLU Chi-restraints excluded: chain w4 residue 15 HIS Chi-restraints excluded: chain w4 residue 17 LEU Chi-restraints excluded: chain w4 residue 23 VAL Chi-restraints excluded: chain w4 residue 25 THR Chi-restraints excluded: chain w4 residue 32 ARG Chi-restraints excluded: chain w4 residue 33 VAL Chi-restraints excluded: chain U4 residue 19 LYS Chi-restraints excluded: chain U4 residue 27 PHE Chi-restraints excluded: chain U4 residue 42 VAL Chi-restraints excluded: chain U4 residue 52 THR Chi-restraints excluded: chain U4 residue 58 SER Chi-restraints excluded: chain U4 residue 69 VAL Chi-restraints excluded: chain U4 residue 91 VAL Chi-restraints excluded: chain U4 residue 92 MET Chi-restraints excluded: chain U4 residue 103 THR Chi-restraints excluded: chain U4 residue 110 TYR Chi-restraints excluded: chain B4 residue 35 LEU Chi-restraints excluded: chain B4 residue 50 LEU Chi-restraints excluded: chain B4 residue 54 THR Chi-restraints excluded: chain B4 residue 82 VAL Chi-restraints excluded: chain B4 residue 125 CYS Chi-restraints excluded: chain B4 residue 137 MET Chi-restraints excluded: chain B4 residue 144 MET Chi-restraints excluded: chain B4 residue 173 SER Chi-restraints excluded: chain B4 residue 206 VAL Chi-restraints excluded: chain B4 residue 262 ASP Chi-restraints excluded: chain B4 residue 287 ASP Chi-restraints excluded: chain B4 residue 292 MET Chi-restraints excluded: chain B4 residue 325 LEU Chi-restraints excluded: chain B4 residue 341 LEU Chi-restraints excluded: chain B4 residue 355 GLU Chi-restraints excluded: chain B4 residue 357 SER Chi-restraints excluded: chain B4 residue 358 LEU Chi-restraints excluded: chain B4 residue 366 LEU Chi-restraints excluded: chain B4 residue 434 SER Chi-restraints excluded: chain B4 residue 453 MET Chi-restraints excluded: chain b4 residue 109 ARG Chi-restraints excluded: chain b4 residue 206 VAL Chi-restraints excluded: chain b4 residue 226 LEU Chi-restraints excluded: chain b4 residue 273 ILE Chi-restraints excluded: chain b4 residue 283 GLU Chi-restraints excluded: chain b4 residue 340 ASN Chi-restraints excluded: chain b4 residue 359 LEU Chi-restraints excluded: chain b4 residue 453 MET Chi-restraints excluded: chain b4 residue 472 LEU Chi-restraints excluded: chain f5 residue 4 PHE Chi-restraints excluded: chain f5 residue 29 ILE Chi-restraints excluded: chain f5 residue 30 THR Chi-restraints excluded: chain f5 residue 42 VAL Chi-restraints excluded: chain f5 residue 56 VAL Chi-restraints excluded: chain f5 residue 58 VAL Chi-restraints excluded: chain f5 residue 109 VAL Chi-restraints excluded: chain W5 residue 23 VAL Chi-restraints excluded: chain W5 residue 39 SER Chi-restraints excluded: chain W5 residue 51 GLU Chi-restraints excluded: chain w5 residue 23 VAL Chi-restraints excluded: chain w5 residue 39 SER Chi-restraints excluded: chain U5 residue 20 HIS Chi-restraints excluded: chain U5 residue 30 ARG Chi-restraints excluded: chain U5 residue 38 ASP Chi-restraints excluded: chain U5 residue 52 THR Chi-restraints excluded: chain U5 residue 67 ILE Chi-restraints excluded: chain U5 residue 75 VAL Chi-restraints excluded: chain U5 residue 110 TYR Chi-restraints excluded: chain B5 residue 25 HIS Chi-restraints excluded: chain B5 residue 35 LEU Chi-restraints excluded: chain B5 residue 42 SER Chi-restraints excluded: chain B5 residue 54 THR Chi-restraints excluded: chain B5 residue 126 ILE Chi-restraints excluded: chain B5 residue 182 ASN Chi-restraints excluded: chain B5 residue 202 LEU Chi-restraints excluded: chain B5 residue 206 VAL Chi-restraints excluded: chain B5 residue 252 TYR Chi-restraints excluded: chain B5 residue 269 LEU Chi-restraints excluded: chain B5 residue 284 SER Chi-restraints excluded: chain B5 residue 358 LEU Chi-restraints excluded: chain B5 residue 359 LEU Chi-restraints excluded: chain B5 residue 418 GLU Chi-restraints excluded: chain B5 residue 425 VAL Chi-restraints excluded: chain B5 residue 434 SER Chi-restraints excluded: chain B5 residue 467 LEU Chi-restraints excluded: chain B5 residue 474 THR Chi-restraints excluded: chain b5 residue 43 GLU Chi-restraints excluded: chain b5 residue 109 ARG Chi-restraints excluded: chain b5 residue 124 CYS Chi-restraints excluded: chain b5 residue 126 ILE Chi-restraints excluded: chain b5 residue 137 MET Chi-restraints excluded: chain b5 residue 144 MET Chi-restraints excluded: chain b5 residue 159 THR Chi-restraints excluded: chain b5 residue 194 GLN Chi-restraints excluded: chain b5 residue 202 LEU Chi-restraints excluded: chain b5 residue 206 VAL Chi-restraints excluded: chain b5 residue 215 MET Chi-restraints excluded: chain b5 residue 218 LYS Chi-restraints excluded: chain b5 residue 252 TYR Chi-restraints excluded: chain b5 residue 254 VAL Chi-restraints excluded: chain b5 residue 269 LEU Chi-restraints excluded: chain b5 residue 333 LEU Chi-restraints excluded: chain b5 residue 358 LEU Chi-restraints excluded: chain b5 residue 362 ILE Chi-restraints excluded: chain b5 residue 381 SER Chi-restraints excluded: chain b5 residue 425 VAL Chi-restraints excluded: chain b5 residue 466 MET Chi-restraints excluded: chain b5 residue 474 THR Chi-restraints excluded: chain b5 residue 478 GLU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 780 random chunks: chunk 272 optimal weight: 6.9990 chunk 605 optimal weight: 1.9990 chunk 380 optimal weight: 3.9990 chunk 156 optimal weight: 9.9990 chunk 739 optimal weight: 2.9990 chunk 117 optimal weight: 5.9990 chunk 519 optimal weight: 5.9990 chunk 339 optimal weight: 3.9990 chunk 273 optimal weight: 7.9990 chunk 141 optimal weight: 9.9990 chunk 288 optimal weight: 1.9990 overall best weight: 2.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** f 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 342 GLN ** b 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w1 53 GLN B1 342 GLN ** B1 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f2 6 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f2 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w2 53 GLN ** B2 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b2 342 GLN ** B3 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b3 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b3 265 GLN w4 27 GLN ** U4 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b4 407 GLN b4 492 GLN B5 356 GLN ** b5 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b5 342 GLN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3136 r_free = 0.3136 target = 0.071282 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.2861 r_free = 0.2861 target = 0.057671 restraints weight = 196188.469| |-----------------------------------------------------------------------------| r_work (start): 0.2822 rms_B_bonded: 4.35 r_work: 0.2662 rms_B_bonded: 4.67 restraints_weight: 0.5000 r_work (final): 0.2662 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8693 moved from start: 0.1597 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.068 63648 Z= 0.235 Angle : 0.769 15.826 86070 Z= 0.378 Chirality : 0.043 0.238 9066 Planarity : 0.005 0.103 11430 Dihedral : 5.172 64.096 8844 Min Nonbonded Distance : 2.418 Molprobity Statistics. All-atom Clashscore : 12.26 Ramachandran Plot: Outliers : 0.48 % Allowed : 8.15 % Favored : 91.37 % Rotamer: Outliers : 6.36 % Allowed : 31.77 % Favored : 61.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.26 % Cis-general : 0.00 % Twisted Proline : 2.13 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.28 (0.10), residues: 7866 helix: 1.11 (0.09), residues: 3432 sheet: -0.23 (0.16), residues: 1032 loop : -1.54 (0.11), residues: 3402 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.001 TRPB3 393 HIS 0.008 0.001 HISU4 66 PHE 0.028 0.001 PHEU4 39 TYR 0.019 0.001 TYRU2 128 ARG 0.011 0.000 ARGU4 114 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15732 Ramachandran restraints generated. 7866 Oldfield, 0 Emsley, 7866 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15732 Ramachandran restraints generated. 7866 Oldfield, 0 Emsley, 7866 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1807 residues out of total 6426 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 407 poor density : 1400 time to evaluate : 5.700 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: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: f 17 GLU cc_start: 0.9367 (mm-30) cc_final: 0.9130 (mm-30) REVERT: f 34 GLN cc_start: 0.8698 (OUTLIER) cc_final: 0.8049 (mp10) REVERT: f 86 GLU cc_start: 0.9315 (tp30) cc_final: 0.8988 (tp30) REVERT: W 58 GLN cc_start: 0.8200 (tm-30) cc_final: 0.7948 (tm-30) REVERT: w 51 GLU cc_start: 0.9405 (pt0) cc_final: 0.8978 (pt0) REVERT: U 62 GLN cc_start: 0.8644 (tm-30) cc_final: 0.8280 (pm20) REVERT: B 265 GLN cc_start: 0.9287 (mm110) cc_final: 0.9036 (mm110) REVERT: B 346 ASP cc_start: 0.8760 (t0) cc_final: 0.8483 (t0) REVERT: b 197 ASP cc_start: 0.9528 (p0) cc_final: 0.9289 (p0) REVERT: b 252 TYR cc_start: 0.9348 (OUTLIER) cc_final: 0.8356 (t80) REVERT: b 348 ASP cc_start: 0.8933 (t0) cc_final: 0.8704 (t0) REVERT: b 359 LEU cc_start: 0.9760 (OUTLIER) cc_final: 0.9534 (mm) REVERT: b 411 MET cc_start: 0.9671 (mtm) cc_final: 0.9433 (mtm) REVERT: b 417 GLU cc_start: 0.9633 (OUTLIER) cc_final: 0.8972 (tp30) REVERT: f1 65 LEU cc_start: 0.9434 (tt) cc_final: 0.9160 (tt) REVERT: w1 45 LYS cc_start: 0.9482 (ptpp) cc_final: 0.9009 (ptpp) REVERT: w1 49 GLU cc_start: 0.9207 (OUTLIER) cc_final: 0.8866 (pm20) REVERT: w1 58 GLN cc_start: 0.8809 (pp30) cc_final: 0.8562 (pp30) REVERT: U1 19 LYS cc_start: 0.9341 (ttpp) cc_final: 0.9100 (ttpp) REVERT: U1 50 GLU cc_start: 0.8700 (pm20) cc_final: 0.7475 (pm20) REVERT: U1 62 GLN cc_start: 0.8982 (tm-30) cc_final: 0.8478 (tm-30) REVERT: B1 35 LEU cc_start: 0.9601 (OUTLIER) cc_final: 0.9352 (pp) REVERT: B1 112 GLU cc_start: 0.9517 (mm-30) cc_final: 0.9272 (mm-30) REVERT: B1 140 GLU cc_start: 0.9219 (OUTLIER) cc_final: 0.8617 (tp30) REVERT: B1 219 TRP cc_start: 0.8726 (OUTLIER) cc_final: 0.7978 (m-90) REVERT: B1 241 GLU cc_start: 0.8545 (pp20) cc_final: 0.7983 (pp20) REVERT: B1 252 TYR cc_start: 0.9562 (OUTLIER) cc_final: 0.8363 (t80) REVERT: B1 366 LEU cc_start: 0.9658 (OUTLIER) cc_final: 0.9354 (mm) REVERT: B1 380 MET cc_start: 0.8742 (mmm) cc_final: 0.8305 (mmm) REVERT: B1 463 GLU cc_start: 0.9142 (mm-30) cc_final: 0.8879 (mm-30) REVERT: b1 82 VAL cc_start: 0.9334 (OUTLIER) cc_final: 0.9124 (p) REVERT: b1 124 CYS cc_start: 0.7953 (OUTLIER) cc_final: 0.7023 (t) REVERT: b1 150 GLU cc_start: 0.8610 (pt0) cc_final: 0.7884 (pm20) REVERT: b1 194 GLN cc_start: 0.9594 (OUTLIER) cc_final: 0.9084 (tp40) REVERT: b1 241 GLU cc_start: 0.8612 (pp20) cc_final: 0.8326 (pp20) REVERT: b1 437 GLU cc_start: 0.9513 (OUTLIER) cc_final: 0.9113 (pt0) REVERT: f2 17 GLU cc_start: 0.9255 (mm-30) cc_final: 0.8997 (mm-30) REVERT: w2 21 LYS cc_start: 0.9443 (mmtt) cc_final: 0.9114 (mmpt) REVERT: U2 62 GLN cc_start: 0.8877 (tm-30) cc_final: 0.8272 (tm-30) REVERT: U2 114 ARG cc_start: 0.8853 (ptp90) cc_final: 0.8653 (ptp90) REVERT: B2 130 ARG cc_start: 0.9071 (ttm-80) cc_final: 0.8269 (mtp85) REVERT: B2 187 ARG cc_start: 0.9231 (ttm110) cc_final: 0.8944 (ttm110) REVERT: B2 265 GLN cc_start: 0.9343 (mm-40) cc_final: 0.8797 (mm110) REVERT: B2 342 GLN cc_start: 0.9030 (mp10) cc_final: 0.8819 (mp10) REVERT: B2 346 ASP cc_start: 0.9122 (t0) cc_final: 0.8852 (t0) REVERT: B2 355 GLU cc_start: 0.9296 (OUTLIER) cc_final: 0.8844 (tt0) REVERT: B2 463 GLU cc_start: 0.9115 (mt-10) cc_final: 0.8731 (mm-30) REVERT: B2 478 GLU cc_start: 0.9396 (mm-30) cc_final: 0.9158 (mm-30) REVERT: b2 43 GLU cc_start: 0.8769 (pm20) cc_final: 0.8451 (pt0) REVERT: b2 241 GLU cc_start: 0.8625 (pp20) cc_final: 0.8256 (pp20) REVERT: b2 453 MET cc_start: 0.8743 (OUTLIER) cc_final: 0.8337 (ppp) REVERT: b2 460 GLU cc_start: 0.9001 (tp30) cc_final: 0.8758 (tp30) REVERT: b2 479 CYS cc_start: 0.9427 (m) cc_final: 0.8891 (p) REVERT: f3 16 ASP cc_start: 0.8988 (t0) cc_final: 0.8728 (t0) REVERT: f3 17 GLU cc_start: 0.9136 (mm-30) cc_final: 0.8898 (mm-30) REVERT: f3 34 GLN cc_start: 0.8781 (OUTLIER) cc_final: 0.8239 (mp10) REVERT: W3 3 ARG cc_start: 0.9612 (mmp80) cc_final: 0.9387 (mmp80) REVERT: U3 38 ASP cc_start: 0.8438 (OUTLIER) cc_final: 0.8138 (t0) REVERT: U3 50 GLU cc_start: 0.8341 (mp0) cc_final: 0.7654 (mp0) REVERT: U3 62 GLN cc_start: 0.9039 (pp30) cc_final: 0.8325 (pm20) REVERT: U3 64 GLU cc_start: 0.9455 (mt-10) cc_final: 0.8939 (tt0) REVERT: U3 74 GLN cc_start: 0.9506 (OUTLIER) cc_final: 0.9252 (pm20) REVERT: B3 241 GLU cc_start: 0.8192 (pp20) cc_final: 0.7928 (pp20) REVERT: B3 463 GLU cc_start: 0.9142 (mm-30) cc_final: 0.8928 (mm-30) REVERT: b3 252 TYR cc_start: 0.9405 (OUTLIER) cc_final: 0.8470 (t80) REVERT: b3 287 ASP cc_start: 0.9241 (t0) cc_final: 0.8946 (p0) REVERT: b3 339 LEU cc_start: 0.9599 (tp) cc_final: 0.9255 (tp) REVERT: b3 340 ASN cc_start: 0.9562 (OUTLIER) cc_final: 0.8904 (p0) REVERT: b3 379 GLN cc_start: 0.8816 (OUTLIER) cc_final: 0.8542 (pm20) REVERT: b3 453 MET cc_start: 0.8546 (OUTLIER) cc_final: 0.7557 (ppp) REVERT: b3 498 MET cc_start: 0.9442 (tmm) cc_final: 0.9135 (tmm) REVERT: f4 5 ASP cc_start: 0.8823 (p0) cc_final: 0.8573 (p0) REVERT: f4 47 GLU cc_start: 0.9135 (tp30) cc_final: 0.8842 (tp30) REVERT: f4 102 HIS cc_start: 0.9496 (OUTLIER) cc_final: 0.9238 (m-70) REVERT: W4 16 ASP cc_start: 0.9273 (m-30) cc_final: 0.8974 (m-30) REVERT: W4 45 LYS cc_start: 0.9605 (mtpp) cc_final: 0.9394 (mtmm) REVERT: w4 15 HIS cc_start: 0.9705 (OUTLIER) cc_final: 0.9422 (t-170) REVERT: w4 32 ARG cc_start: 0.9370 (OUTLIER) cc_final: 0.8871 (ptm-80) REVERT: w4 53 GLN cc_start: 0.9282 (tt0) cc_final: 0.8702 (tm-30) REVERT: U4 27 PHE cc_start: 0.7654 (OUTLIER) cc_final: 0.7272 (m-10) REVERT: B4 35 LEU cc_start: 0.9398 (OUTLIER) cc_final: 0.9102 (pp) REVERT: B4 116 LYS cc_start: 0.9693 (tmtt) cc_final: 0.9474 (ptpp) REVERT: B4 366 LEU cc_start: 0.9619 (OUTLIER) cc_final: 0.9187 (mm) REVERT: B4 469 GLU cc_start: 0.9622 (tm-30) cc_final: 0.9417 (tm-30) REVERT: B4 478 GLU cc_start: 0.9521 (mm-30) cc_final: 0.9151 (mm-30) REVERT: b4 170 ARG cc_start: 0.8517 (ttt90) cc_final: 0.8122 (ttt90) REVERT: b4 241 GLU cc_start: 0.7879 (pp20) cc_final: 0.7601 (pp20) REVERT: b4 287 ASP cc_start: 0.9176 (t0) cc_final: 0.8759 (p0) REVERT: b4 359 LEU cc_start: 0.9818 (OUTLIER) cc_final: 0.9468 (mm) REVERT: b4 380 MET cc_start: 0.7928 (tpp) cc_final: 0.7671 (tpp) REVERT: b4 453 MET cc_start: 0.8917 (OUTLIER) cc_final: 0.8558 (ppp) REVERT: b4 469 GLU cc_start: 0.9319 (mm-30) cc_final: 0.8945 (mm-30) REVERT: U5 50 GLU cc_start: 0.8498 (OUTLIER) cc_final: 0.7759 (pm20) REVERT: U5 62 GLN cc_start: 0.9095 (tm-30) cc_final: 0.8578 (tm-30) REVERT: B5 112 GLU cc_start: 0.9536 (mm-30) cc_final: 0.9245 (mm-30) REVERT: B5 397 MET cc_start: 0.9384 (mmm) cc_final: 0.9177 (mmm) REVERT: B5 463 GLU cc_start: 0.9056 (mt-10) cc_final: 0.8637 (mm-30) REVERT: b5 55 ARG cc_start: 0.8859 (OUTLIER) cc_final: 0.7685 (ttp80) REVERT: b5 79 ASP cc_start: 0.9157 (m-30) cc_final: 0.8889 (m-30) REVERT: b5 109 ARG cc_start: 0.9573 (OUTLIER) cc_final: 0.9195 (ptp-110) REVERT: b5 124 CYS cc_start: 0.7894 (OUTLIER) cc_final: 0.6867 (t) REVERT: b5 137 MET cc_start: 0.9636 (OUTLIER) cc_final: 0.9360 (mmm) REVERT: b5 194 GLN cc_start: 0.9597 (OUTLIER) cc_final: 0.9311 (tp40) REVERT: b5 252 TYR cc_start: 0.9071 (OUTLIER) cc_final: 0.8420 (t80) REVERT: b5 356 GLN cc_start: 0.9571 (tt0) cc_final: 0.9163 (tp40) REVERT: b5 460 GLU cc_start: 0.8927 (tp30) cc_final: 0.8636 (tp30) REVERT: b5 466 MET cc_start: 0.9444 (OUTLIER) cc_final: 0.8523 (ppp) outliers start: 407 outliers final: 296 residues processed: 1655 average time/residue: 0.5924 time to fit residues: 1667.9020 Evaluate side-chains 1693 residues out of total 6426 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 335 poor density : 1358 time to evaluate : 5.366 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain f residue 4 PHE Chi-restraints excluded: chain f residue 28 THR Chi-restraints excluded: chain f residue 33 GLU Chi-restraints excluded: chain f residue 34 GLN Chi-restraints excluded: chain f residue 45 ASP Chi-restraints excluded: chain f residue 58 VAL Chi-restraints excluded: chain f residue 62 SER Chi-restraints excluded: chain f residue 109 VAL Chi-restraints excluded: chain W residue 23 VAL Chi-restraints excluded: chain W residue 26 VAL Chi-restraints excluded: chain W residue 50 LEU Chi-restraints excluded: chain w residue 23 VAL Chi-restraints excluded: chain w residue 25 THR Chi-restraints excluded: chain w residue 33 VAL Chi-restraints excluded: chain w residue 52 VAL Chi-restraints excluded: chain U residue 55 GLU Chi-restraints excluded: chain U residue 108 SER Chi-restraints excluded: chain U residue 110 TYR Chi-restraints excluded: chain U residue 122 SER Chi-restraints excluded: chain U residue 123 SER Chi-restraints excluded: chain U residue 126 LEU Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 63 LEU Chi-restraints excluded: chain B residue 74 ILE Chi-restraints excluded: chain B residue 125 CYS Chi-restraints excluded: chain B residue 129 GLU Chi-restraints excluded: chain B residue 202 LEU Chi-restraints excluded: chain B residue 206 VAL Chi-restraints excluded: chain B residue 292 MET Chi-restraints excluded: chain B residue 359 LEU Chi-restraints excluded: chain B residue 381 SER Chi-restraints excluded: chain B residue 434 SER Chi-restraints excluded: chain B residue 467 LEU Chi-restraints excluded: chain B residue 489 ILE Chi-restraints excluded: chain b residue 25 HIS Chi-restraints excluded: chain b residue 135 THR Chi-restraints excluded: chain b residue 218 LYS Chi-restraints excluded: chain b residue 226 LEU Chi-restraints excluded: chain b residue 240 VAL Chi-restraints excluded: chain b residue 252 TYR Chi-restraints excluded: chain b residue 281 THR Chi-restraints excluded: chain b residue 286 LEU Chi-restraints excluded: chain b residue 337 ASP Chi-restraints excluded: chain b residue 339 LEU Chi-restraints excluded: chain b residue 353 VAL Chi-restraints excluded: chain b residue 358 LEU Chi-restraints excluded: chain b residue 359 LEU Chi-restraints excluded: chain b residue 417 GLU Chi-restraints excluded: chain b residue 466 MET Chi-restraints excluded: chain b residue 467 LEU Chi-restraints excluded: chain b residue 474 THR Chi-restraints excluded: chain f1 residue 4 PHE Chi-restraints excluded: chain f1 residue 25 THR Chi-restraints excluded: chain f1 residue 28 THR Chi-restraints excluded: chain f1 residue 29 ILE Chi-restraints excluded: chain f1 residue 30 THR Chi-restraints excluded: chain f1 residue 56 VAL Chi-restraints excluded: chain f1 residue 58 VAL Chi-restraints excluded: chain f1 residue 103 LEU Chi-restraints excluded: chain f1 residue 109 VAL Chi-restraints excluded: chain W1 residue 23 VAL Chi-restraints excluded: chain W1 residue 39 SER Chi-restraints excluded: chain W1 residue 41 SER Chi-restraints excluded: chain W1 residue 52 VAL Chi-restraints excluded: chain w1 residue 23 VAL Chi-restraints excluded: chain w1 residue 25 THR Chi-restraints excluded: chain w1 residue 31 ARG Chi-restraints excluded: chain w1 residue 33 VAL Chi-restraints excluded: chain w1 residue 49 GLU Chi-restraints excluded: chain U1 residue 25 THR Chi-restraints excluded: chain U1 residue 38 ASP Chi-restraints excluded: chain U1 residue 44 VAL Chi-restraints excluded: chain U1 residue 103 THR Chi-restraints excluded: chain U1 residue 110 TYR Chi-restraints excluded: chain B1 residue 25 HIS Chi-restraints excluded: chain B1 residue 35 LEU Chi-restraints excluded: chain B1 residue 123 CYS Chi-restraints excluded: chain B1 residue 125 CYS Chi-restraints excluded: chain B1 residue 140 GLU Chi-restraints excluded: chain B1 residue 167 THR Chi-restraints excluded: chain B1 residue 182 ASN Chi-restraints excluded: chain B1 residue 219 TRP Chi-restraints excluded: chain B1 residue 252 TYR Chi-restraints excluded: chain B1 residue 269 LEU Chi-restraints excluded: chain B1 residue 325 LEU Chi-restraints excluded: chain B1 residue 333 LEU Chi-restraints excluded: chain B1 residue 355 GLU Chi-restraints excluded: chain B1 residue 359 LEU Chi-restraints excluded: chain B1 residue 366 LEU Chi-restraints excluded: chain B1 residue 381 SER Chi-restraints excluded: chain B1 residue 386 ARG Chi-restraints excluded: chain B1 residue 418 GLU Chi-restraints excluded: chain B1 residue 434 SER Chi-restraints excluded: chain B1 residue 458 LEU Chi-restraints excluded: chain B1 residue 461 VAL Chi-restraints excluded: chain B1 residue 468 ILE Chi-restraints excluded: chain b1 residue 45 VAL Chi-restraints excluded: chain b1 residue 50 LEU Chi-restraints excluded: chain b1 residue 82 VAL Chi-restraints excluded: chain b1 residue 124 CYS Chi-restraints excluded: chain b1 residue 159 THR Chi-restraints excluded: chain b1 residue 194 GLN Chi-restraints excluded: chain b1 residue 206 VAL Chi-restraints excluded: chain b1 residue 226 LEU Chi-restraints excluded: chain b1 residue 240 VAL Chi-restraints excluded: chain b1 residue 269 LEU Chi-restraints excluded: chain b1 residue 358 LEU Chi-restraints excluded: chain b1 residue 368 VAL Chi-restraints excluded: chain b1 residue 381 SER Chi-restraints excluded: chain b1 residue 413 LEU Chi-restraints excluded: chain b1 residue 425 VAL Chi-restraints excluded: chain b1 residue 437 GLU Chi-restraints excluded: chain b1 residue 460 GLU Chi-restraints excluded: chain b1 residue 463 GLU Chi-restraints excluded: chain f2 residue 7 LEU Chi-restraints excluded: chain f2 residue 30 THR Chi-restraints excluded: chain f2 residue 56 VAL Chi-restraints excluded: chain f2 residue 105 LEU Chi-restraints excluded: chain f2 residue 109 VAL Chi-restraints excluded: chain W2 residue 23 VAL Chi-restraints excluded: chain W2 residue 41 SER Chi-restraints excluded: chain W2 residue 50 LEU Chi-restraints excluded: chain w2 residue 23 VAL Chi-restraints excluded: chain w2 residue 39 SER Chi-restraints excluded: chain w2 residue 52 VAL Chi-restraints excluded: chain U2 residue 33 VAL Chi-restraints excluded: chain U2 residue 42 VAL Chi-restraints excluded: chain U2 residue 52 THR Chi-restraints excluded: chain U2 residue 68 GLU Chi-restraints excluded: chain U2 residue 103 THR Chi-restraints excluded: chain U2 residue 106 VAL Chi-restraints excluded: chain U2 residue 110 TYR Chi-restraints excluded: chain U2 residue 123 SER Chi-restraints excluded: chain B2 residue 25 HIS Chi-restraints excluded: chain B2 residue 35 LEU Chi-restraints excluded: chain B2 residue 63 LEU Chi-restraints excluded: chain B2 residue 76 LEU Chi-restraints excluded: chain B2 residue 82 VAL Chi-restraints excluded: chain B2 residue 133 THR Chi-restraints excluded: chain B2 residue 195 ILE Chi-restraints excluded: chain B2 residue 206 VAL Chi-restraints excluded: chain B2 residue 252 TYR Chi-restraints excluded: chain B2 residue 341 LEU Chi-restraints excluded: chain B2 residue 355 GLU Chi-restraints excluded: chain B2 residue 358 LEU Chi-restraints excluded: chain B2 residue 359 LEU Chi-restraints excluded: chain B2 residue 366 LEU Chi-restraints excluded: chain B2 residue 391 GLU Chi-restraints excluded: chain B2 residue 425 VAL Chi-restraints excluded: chain B2 residue 455 ILE Chi-restraints excluded: chain B2 residue 467 LEU Chi-restraints excluded: chain b2 residue 50 LEU Chi-restraints excluded: chain b2 residue 109 ARG Chi-restraints excluded: chain b2 residue 136 MET Chi-restraints excluded: chain b2 residue 171 MET Chi-restraints excluded: chain b2 residue 202 LEU Chi-restraints excluded: chain b2 residue 220 THR Chi-restraints excluded: chain b2 residue 226 LEU Chi-restraints excluded: chain b2 residue 240 VAL Chi-restraints excluded: chain b2 residue 269 LEU Chi-restraints excluded: chain b2 residue 358 LEU Chi-restraints excluded: chain b2 residue 425 VAL Chi-restraints excluded: chain b2 residue 453 MET Chi-restraints excluded: chain b2 residue 466 MET Chi-restraints excluded: chain f3 residue 4 PHE Chi-restraints excluded: chain f3 residue 25 THR Chi-restraints excluded: chain f3 residue 34 GLN Chi-restraints excluded: chain f3 residue 56 VAL Chi-restraints excluded: chain f3 residue 69 THR Chi-restraints excluded: chain f3 residue 109 VAL Chi-restraints excluded: chain W3 residue 23 VAL Chi-restraints excluded: chain W3 residue 26 VAL Chi-restraints excluded: chain W3 residue 39 SER Chi-restraints excluded: chain W3 residue 41 SER Chi-restraints excluded: chain W3 residue 51 GLU Chi-restraints excluded: chain w3 residue 17 LEU Chi-restraints excluded: chain w3 residue 23 VAL Chi-restraints excluded: chain w3 residue 25 THR Chi-restraints excluded: chain w3 residue 31 ARG Chi-restraints excluded: chain w3 residue 33 VAL Chi-restraints excluded: chain w3 residue 39 SER Chi-restraints excluded: chain w3 residue 40 VAL Chi-restraints excluded: chain U3 residue 17 LEU Chi-restraints excluded: chain U3 residue 20 HIS Chi-restraints excluded: chain U3 residue 30 ARG Chi-restraints excluded: chain U3 residue 38 ASP Chi-restraints excluded: chain U3 residue 52 THR Chi-restraints excluded: chain U3 residue 74 GLN Chi-restraints excluded: chain U3 residue 103 THR Chi-restraints excluded: chain U3 residue 110 TYR Chi-restraints excluded: chain U3 residue 122 SER Chi-restraints excluded: chain B3 residue 25 HIS Chi-restraints excluded: chain B3 residue 37 SER Chi-restraints excluded: chain B3 residue 50 LEU Chi-restraints excluded: chain B3 residue 74 ILE Chi-restraints excluded: chain B3 residue 84 SER Chi-restraints excluded: chain B3 residue 125 CYS Chi-restraints excluded: chain B3 residue 126 ILE Chi-restraints excluded: chain B3 residue 206 VAL Chi-restraints excluded: chain B3 residue 258 MET Chi-restraints excluded: chain B3 residue 273 ILE Chi-restraints excluded: chain B3 residue 358 LEU Chi-restraints excluded: chain B3 residue 425 VAL Chi-restraints excluded: chain B3 residue 434 SER Chi-restraints excluded: chain b3 residue 39 ASN Chi-restraints excluded: chain b3 residue 43 GLU Chi-restraints excluded: chain b3 residue 126 ILE Chi-restraints excluded: chain b3 residue 194 GLN Chi-restraints excluded: chain b3 residue 195 ILE Chi-restraints excluded: chain b3 residue 206 VAL Chi-restraints excluded: chain b3 residue 218 LYS Chi-restraints excluded: chain b3 residue 252 TYR Chi-restraints excluded: chain b3 residue 255 MET Chi-restraints excluded: chain b3 residue 340 ASN Chi-restraints excluded: chain b3 residue 341 LEU Chi-restraints excluded: chain b3 residue 358 LEU Chi-restraints excluded: chain b3 residue 379 GLN Chi-restraints excluded: chain b3 residue 381 SER Chi-restraints excluded: chain b3 residue 392 SER Chi-restraints excluded: chain b3 residue 425 VAL Chi-restraints excluded: chain b3 residue 453 MET Chi-restraints excluded: chain f4 residue 25 THR Chi-restraints excluded: chain f4 residue 33 GLU Chi-restraints excluded: chain f4 residue 56 VAL Chi-restraints excluded: chain f4 residue 58 VAL Chi-restraints excluded: chain f4 residue 64 SER Chi-restraints excluded: chain f4 residue 69 THR Chi-restraints excluded: chain f4 residue 90 VAL Chi-restraints excluded: chain f4 residue 102 HIS Chi-restraints excluded: chain f4 residue 109 VAL Chi-restraints excluded: chain W4 residue 7 LEU Chi-restraints excluded: chain W4 residue 23 VAL Chi-restraints excluded: chain W4 residue 34 GLU Chi-restraints excluded: chain w4 residue 15 HIS Chi-restraints excluded: chain w4 residue 17 LEU Chi-restraints excluded: chain w4 residue 23 VAL Chi-restraints excluded: chain w4 residue 25 THR Chi-restraints excluded: chain w4 residue 32 ARG Chi-restraints excluded: chain w4 residue 33 VAL Chi-restraints excluded: chain U4 residue 27 PHE Chi-restraints excluded: chain U4 residue 42 VAL Chi-restraints excluded: chain U4 residue 52 THR Chi-restraints excluded: chain U4 residue 58 SER Chi-restraints excluded: chain U4 residue 91 VAL Chi-restraints excluded: chain U4 residue 103 THR Chi-restraints excluded: chain U4 residue 110 TYR Chi-restraints excluded: chain U4 residue 130 ILE Chi-restraints excluded: chain B4 residue 35 LEU Chi-restraints excluded: chain B4 residue 50 LEU Chi-restraints excluded: chain B4 residue 54 THR Chi-restraints excluded: chain B4 residue 82 VAL Chi-restraints excluded: chain B4 residue 125 CYS Chi-restraints excluded: chain B4 residue 151 LEU Chi-restraints excluded: chain B4 residue 173 SER Chi-restraints excluded: chain B4 residue 206 VAL Chi-restraints excluded: chain B4 residue 287 ASP Chi-restraints excluded: chain B4 residue 292 MET Chi-restraints excluded: chain B4 residue 341 LEU Chi-restraints excluded: chain B4 residue 355 GLU Chi-restraints excluded: chain B4 residue 357 SER Chi-restraints excluded: chain B4 residue 358 LEU Chi-restraints excluded: chain B4 residue 366 LEU Chi-restraints excluded: chain B4 residue 434 SER Chi-restraints excluded: chain B4 residue 453 MET Chi-restraints excluded: chain b4 residue 35 LEU Chi-restraints excluded: chain b4 residue 157 TRP Chi-restraints excluded: chain b4 residue 226 LEU Chi-restraints excluded: chain b4 residue 273 ILE Chi-restraints excluded: chain b4 residue 340 ASN Chi-restraints excluded: chain b4 residue 359 LEU Chi-restraints excluded: chain b4 residue 453 MET Chi-restraints excluded: chain f5 residue 4 PHE Chi-restraints excluded: chain f5 residue 29 ILE Chi-restraints excluded: chain f5 residue 30 THR Chi-restraints excluded: chain f5 residue 42 VAL Chi-restraints excluded: chain f5 residue 56 VAL Chi-restraints excluded: chain f5 residue 58 VAL Chi-restraints excluded: chain f5 residue 109 VAL Chi-restraints excluded: chain W5 residue 23 VAL Chi-restraints excluded: chain W5 residue 39 SER Chi-restraints excluded: chain W5 residue 50 LEU Chi-restraints excluded: chain W5 residue 51 GLU Chi-restraints excluded: chain w5 residue 23 VAL Chi-restraints excluded: chain w5 residue 39 SER Chi-restraints excluded: chain w5 residue 43 LEU Chi-restraints excluded: chain U5 residue 30 ARG Chi-restraints excluded: chain U5 residue 38 ASP Chi-restraints excluded: chain U5 residue 50 GLU Chi-restraints excluded: chain U5 residue 52 THR Chi-restraints excluded: chain U5 residue 67 ILE Chi-restraints excluded: chain U5 residue 69 VAL Chi-restraints excluded: chain U5 residue 75 VAL Chi-restraints excluded: chain U5 residue 110 TYR Chi-restraints excluded: chain B5 residue 25 HIS Chi-restraints excluded: chain B5 residue 35 LEU Chi-restraints excluded: chain B5 residue 126 ILE Chi-restraints excluded: chain B5 residue 182 ASN Chi-restraints excluded: chain B5 residue 202 LEU Chi-restraints excluded: chain B5 residue 206 VAL Chi-restraints excluded: chain B5 residue 252 TYR Chi-restraints excluded: chain B5 residue 269 LEU Chi-restraints excluded: chain B5 residue 284 SER Chi-restraints excluded: chain B5 residue 341 LEU Chi-restraints excluded: chain B5 residue 358 LEU Chi-restraints excluded: chain B5 residue 359 LEU Chi-restraints excluded: chain B5 residue 418 GLU Chi-restraints excluded: chain B5 residue 425 VAL Chi-restraints excluded: chain B5 residue 434 SER Chi-restraints excluded: chain B5 residue 467 LEU Chi-restraints excluded: chain B5 residue 474 THR Chi-restraints excluded: chain b5 residue 43 GLU Chi-restraints excluded: chain b5 residue 55 ARG Chi-restraints excluded: chain b5 residue 109 ARG Chi-restraints excluded: chain b5 residue 124 CYS Chi-restraints excluded: chain b5 residue 126 ILE Chi-restraints excluded: chain b5 residue 137 MET Chi-restraints excluded: chain b5 residue 144 MET Chi-restraints excluded: chain b5 residue 159 THR Chi-restraints excluded: chain b5 residue 194 GLN Chi-restraints excluded: chain b5 residue 202 LEU Chi-restraints excluded: chain b5 residue 206 VAL Chi-restraints excluded: chain b5 residue 215 MET Chi-restraints excluded: chain b5 residue 218 LYS Chi-restraints excluded: chain b5 residue 252 TYR Chi-restraints excluded: chain b5 residue 254 VAL Chi-restraints excluded: chain b5 residue 269 LEU Chi-restraints excluded: chain b5 residue 333 LEU Chi-restraints excluded: chain b5 residue 357 SER Chi-restraints excluded: chain b5 residue 358 LEU Chi-restraints excluded: chain b5 residue 362 ILE Chi-restraints excluded: chain b5 residue 392 SER Chi-restraints excluded: chain b5 residue 425 VAL Chi-restraints excluded: chain b5 residue 466 MET Chi-restraints excluded: chain b5 residue 474 THR Chi-restraints excluded: chain b5 residue 478 GLU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 780 random chunks: chunk 438 optimal weight: 6.9990 chunk 589 optimal weight: 0.9990 chunk 567 optimal weight: 7.9990 chunk 208 optimal weight: 9.9990 chunk 666 optimal weight: 6.9990 chunk 481 optimal weight: 5.9990 chunk 65 optimal weight: 10.0000 chunk 143 optimal weight: 0.8980 chunk 2 optimal weight: 8.9990 chunk 164 optimal weight: 5.9990 chunk 747 optimal weight: 8.9990 overall best weight: 4.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** f 6 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 342 GLN ** b 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b1 356 GLN ** f2 6 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f2 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w2 53 GLN ** B2 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b2 342 GLN ** b3 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w4 27 GLN ** U4 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f5 114 ASN B5 356 GLN ** b5 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b5 342 GLN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3157 r_free = 0.3157 target = 0.071966 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.2881 r_free = 0.2881 target = 0.058336 restraints weight = 197868.388| |-----------------------------------------------------------------------------| r_work (start): 0.2815 rms_B_bonded: 4.36 r_work: 0.2655 rms_B_bonded: 4.65 restraints_weight: 0.5000 r_work (final): 0.2655 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8700 moved from start: 0.1632 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.067 63648 Z= 0.274 Angle : 0.786 15.728 86070 Z= 0.388 Chirality : 0.044 0.242 9066 Planarity : 0.006 0.123 11430 Dihedral : 5.182 63.652 8844 Min Nonbonded Distance : 2.408 Molprobity Statistics. All-atom Clashscore : 12.72 Ramachandran Plot: Outliers : 0.47 % Allowed : 8.43 % Favored : 91.10 % Rotamer: Outliers : 5.97 % Allowed : 32.33 % Favored : 61.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.26 % Cis-general : 0.00 % Twisted Proline : 2.13 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.33 (0.10), residues: 7866 helix: 1.07 (0.09), residues: 3432 sheet: -0.38 (0.16), residues: 1050 loop : -1.53 (0.11), residues: 3384 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.001 TRPB3 393 HIS 0.009 0.001 HISU4 66 PHE 0.040 0.001 PHEU5 39 TYR 0.019 0.001 TYRU2 128 ARG 0.019 0.000 ARG b 91 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15732 Ramachandran restraints generated. 7866 Oldfield, 0 Emsley, 7866 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15732 Ramachandran restraints generated. 7866 Oldfield, 0 Emsley, 7866 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1751 residues out of total 6426 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 382 poor density : 1369 time to evaluate : 6.286 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: f 17 GLU cc_start: 0.9335 (mm-30) cc_final: 0.9104 (mm-30) REVERT: f 34 GLN cc_start: 0.8714 (OUTLIER) cc_final: 0.8058 (mp10) REVERT: f 71 GLU cc_start: 0.9317 (mp0) cc_final: 0.9104 (mp0) REVERT: f 86 GLU cc_start: 0.9360 (tp30) cc_final: 0.9022 (tp30) REVERT: w 51 GLU cc_start: 0.9388 (pt0) cc_final: 0.8950 (pt0) REVERT: U 62 GLN cc_start: 0.8738 (tm-30) cc_final: 0.7952 (pm20) REVERT: B 265 GLN cc_start: 0.9294 (mm110) cc_final: 0.9045 (mm110) REVERT: b 197 ASP cc_start: 0.9513 (p0) cc_final: 0.9288 (p0) REVERT: b 241 GLU cc_start: 0.7899 (pp20) cc_final: 0.7451 (pp20) REVERT: b 252 TYR cc_start: 0.9361 (OUTLIER) cc_final: 0.8328 (t80) REVERT: b 348 ASP cc_start: 0.8933 (t0) cc_final: 0.8715 (t0) REVERT: b 359 LEU cc_start: 0.9778 (OUTLIER) cc_final: 0.9544 (mm) REVERT: b 411 MET cc_start: 0.9679 (mtm) cc_final: 0.9436 (mtm) REVERT: b 417 GLU cc_start: 0.9638 (OUTLIER) cc_final: 0.8990 (tp30) REVERT: f1 65 LEU cc_start: 0.9487 (tt) cc_final: 0.9219 (tt) REVERT: w1 45 LYS cc_start: 0.9488 (ptpp) cc_final: 0.9038 (ptpp) REVERT: w1 49 GLU cc_start: 0.9212 (OUTLIER) cc_final: 0.8854 (pm20) REVERT: w1 58 GLN cc_start: 0.8777 (pp30) cc_final: 0.8545 (pp30) REVERT: U1 4 MET cc_start: 0.5402 (mmp) cc_final: 0.5130 (mmp) REVERT: U1 19 LYS cc_start: 0.9357 (ttpp) cc_final: 0.9109 (ttpp) REVERT: B1 35 LEU cc_start: 0.9607 (OUTLIER) cc_final: 0.9356 (pp) REVERT: B1 140 GLU cc_start: 0.9283 (OUTLIER) cc_final: 0.8647 (tp30) REVERT: B1 241 GLU cc_start: 0.8558 (pp20) cc_final: 0.8014 (pp20) REVERT: B1 366 LEU cc_start: 0.9661 (OUTLIER) cc_final: 0.9377 (mm) REVERT: B1 380 MET cc_start: 0.8807 (mmm) cc_final: 0.8368 (mmm) REVERT: b1 82 VAL cc_start: 0.9323 (OUTLIER) cc_final: 0.9109 (p) REVERT: b1 124 CYS cc_start: 0.8017 (OUTLIER) cc_final: 0.7111 (t) REVERT: b1 150 GLU cc_start: 0.8604 (pt0) cc_final: 0.7831 (pm20) REVERT: b1 241 GLU cc_start: 0.8664 (pp20) cc_final: 0.8319 (pp20) REVERT: b1 292 MET cc_start: 0.9497 (mtm) cc_final: 0.8903 (mpp) REVERT: b1 356 GLN cc_start: 0.9572 (OUTLIER) cc_final: 0.8818 (mm-40) REVERT: b1 437 GLU cc_start: 0.9516 (OUTLIER) cc_final: 0.9107 (pt0) REVERT: f2 17 GLU cc_start: 0.9259 (mm-30) cc_final: 0.8982 (mm-30) REVERT: w2 21 LYS cc_start: 0.9451 (mmtt) cc_final: 0.9136 (mmpt) REVERT: U2 62 GLN cc_start: 0.8914 (tm-30) cc_final: 0.8342 (tm-30) REVERT: B2 187 ARG cc_start: 0.9237 (ttm110) cc_final: 0.8929 (ttm110) REVERT: B2 265 GLN cc_start: 0.9304 (mm-40) cc_final: 0.8913 (mm-40) REVERT: B2 342 GLN cc_start: 0.9055 (mp10) cc_final: 0.8832 (mp10) REVERT: B2 346 ASP cc_start: 0.9123 (t0) cc_final: 0.8849 (t0) REVERT: B2 355 GLU cc_start: 0.9300 (OUTLIER) cc_final: 0.8860 (tt0) REVERT: B2 463 GLU cc_start: 0.9176 (mt-10) cc_final: 0.8757 (mm-30) REVERT: b2 43 GLU cc_start: 0.8735 (pm20) cc_final: 0.8474 (pt0) REVERT: b2 241 GLU cc_start: 0.8602 (pp20) cc_final: 0.8245 (pp20) REVERT: b2 242 ASP cc_start: 0.8021 (p0) cc_final: 0.7807 (p0) REVERT: b2 437 GLU cc_start: 0.9416 (OUTLIER) cc_final: 0.9044 (pt0) REVERT: b2 453 MET cc_start: 0.8765 (OUTLIER) cc_final: 0.8346 (ppp) REVERT: b2 460 GLU cc_start: 0.9024 (tp30) cc_final: 0.8804 (tp30) REVERT: b2 479 CYS cc_start: 0.9438 (m) cc_final: 0.8914 (p) REVERT: f3 16 ASP cc_start: 0.8996 (t0) cc_final: 0.8719 (t0) REVERT: f3 17 GLU cc_start: 0.9143 (mm-30) cc_final: 0.8902 (mm-30) REVERT: f3 34 GLN cc_start: 0.8769 (OUTLIER) cc_final: 0.8246 (mp10) REVERT: U3 38 ASP cc_start: 0.8472 (OUTLIER) cc_final: 0.8189 (t0) REVERT: U3 50 GLU cc_start: 0.8323 (mp0) cc_final: 0.7797 (mp0) REVERT: U3 62 GLN cc_start: 0.9043 (pp30) cc_final: 0.8278 (tm-30) REVERT: U3 64 GLU cc_start: 0.9478 (mt-10) cc_final: 0.8972 (tt0) REVERT: U3 74 GLN cc_start: 0.9552 (OUTLIER) cc_final: 0.9343 (pm20) REVERT: B3 55 ARG cc_start: 0.9493 (OUTLIER) cc_final: 0.8340 (ttp80) REVERT: B3 241 GLU cc_start: 0.8172 (pp20) cc_final: 0.7779 (pp20) REVERT: B3 463 GLU cc_start: 0.9073 (mm-30) cc_final: 0.8852 (mm-30) REVERT: B3 499 GLU cc_start: 0.9450 (tt0) cc_final: 0.9230 (tm-30) REVERT: b3 252 TYR cc_start: 0.9414 (OUTLIER) cc_final: 0.8457 (t80) REVERT: b3 287 ASP cc_start: 0.9237 (t0) cc_final: 0.8943 (p0) REVERT: b3 340 ASN cc_start: 0.9563 (OUTLIER) cc_final: 0.8921 (p0) REVERT: b3 379 GLN cc_start: 0.8811 (OUTLIER) cc_final: 0.8538 (pm20) REVERT: b3 453 MET cc_start: 0.8565 (OUTLIER) cc_final: 0.7580 (ppp) REVERT: b3 498 MET cc_start: 0.9440 (tmm) cc_final: 0.9131 (tmm) REVERT: f4 47 GLU cc_start: 0.9125 (tp30) cc_final: 0.8807 (tp30) REVERT: f4 102 HIS cc_start: 0.9509 (OUTLIER) cc_final: 0.9274 (m-70) REVERT: W4 16 ASP cc_start: 0.9305 (m-30) cc_final: 0.9008 (m-30) REVERT: W4 45 LYS cc_start: 0.9607 (mtpp) cc_final: 0.9332 (mtmm) REVERT: w4 6 GLU cc_start: 0.8716 (pm20) cc_final: 0.8498 (pm20) REVERT: w4 32 ARG cc_start: 0.9375 (OUTLIER) cc_final: 0.8823 (ptm-80) REVERT: w4 53 GLN cc_start: 0.9287 (tt0) cc_final: 0.8708 (tm-30) REVERT: U4 27 PHE cc_start: 0.7706 (OUTLIER) cc_final: 0.7312 (m-10) REVERT: U4 50 GLU cc_start: 0.8587 (pm20) cc_final: 0.8315 (pm20) REVERT: U4 114 ARG cc_start: 0.8438 (ptp-170) cc_final: 0.8185 (ptp-170) REVERT: B4 35 LEU cc_start: 0.9425 (OUTLIER) cc_final: 0.9132 (pp) REVERT: B4 79 ASP cc_start: 0.9083 (m-30) cc_final: 0.8683 (m-30) REVERT: B4 116 LYS cc_start: 0.9697 (tmtt) cc_final: 0.9472 (ptpp) REVERT: B4 252 TYR cc_start: 0.9562 (OUTLIER) cc_final: 0.8494 (t80) REVERT: B4 366 LEU cc_start: 0.9608 (OUTLIER) cc_final: 0.9162 (mm) REVERT: B4 469 GLU cc_start: 0.9633 (tm-30) cc_final: 0.9423 (tm-30) REVERT: B4 478 GLU cc_start: 0.9536 (mm-30) cc_final: 0.9163 (mm-30) REVERT: b4 170 ARG cc_start: 0.8531 (ttt90) cc_final: 0.8138 (ttt90) REVERT: b4 241 GLU cc_start: 0.7857 (pp20) cc_final: 0.7594 (pp20) REVERT: b4 287 ASP cc_start: 0.9216 (t0) cc_final: 0.8831 (p0) REVERT: b4 292 MET cc_start: 0.9591 (mtm) cc_final: 0.9389 (mtm) REVERT: b4 359 LEU cc_start: 0.9819 (OUTLIER) cc_final: 0.9533 (mm) REVERT: b4 380 MET cc_start: 0.7943 (tpp) cc_final: 0.7686 (tpp) REVERT: b4 453 MET cc_start: 0.8923 (OUTLIER) cc_final: 0.8553 (ppp) REVERT: b4 469 GLU cc_start: 0.9315 (mm-30) cc_final: 0.8932 (mm-30) REVERT: w5 51 GLU cc_start: 0.9236 (pt0) cc_final: 0.8990 (pt0) REVERT: U5 50 GLU cc_start: 0.8470 (OUTLIER) cc_final: 0.7717 (pm20) REVERT: U5 62 GLN cc_start: 0.9032 (tm-30) cc_final: 0.8508 (tm-30) REVERT: U5 68 GLU cc_start: 0.7744 (tp30) cc_final: 0.7297 (tp30) REVERT: B5 112 GLU cc_start: 0.9535 (mm-30) cc_final: 0.9239 (mm-30) REVERT: B5 463 GLU cc_start: 0.9044 (mt-10) cc_final: 0.8637 (mm-30) REVERT: B5 476 GLU cc_start: 0.9281 (pp20) cc_final: 0.9054 (pp20) REVERT: b5 55 ARG cc_start: 0.8891 (OUTLIER) cc_final: 0.7712 (ttp80) REVERT: b5 79 ASP cc_start: 0.9173 (m-30) cc_final: 0.8906 (m-30) REVERT: b5 109 ARG cc_start: 0.9582 (OUTLIER) cc_final: 0.9208 (ptp-110) REVERT: b5 124 CYS cc_start: 0.8042 (OUTLIER) cc_final: 0.6998 (t) REVERT: b5 137 MET cc_start: 0.9646 (OUTLIER) cc_final: 0.9377 (mmm) REVERT: b5 194 GLN cc_start: 0.9590 (OUTLIER) cc_final: 0.9303 (tp40) REVERT: b5 252 TYR cc_start: 0.9119 (OUTLIER) cc_final: 0.8417 (t80) REVERT: b5 287 ASP cc_start: 0.9013 (t0) cc_final: 0.8481 (p0) REVERT: b5 356 GLN cc_start: 0.9576 (tt0) cc_final: 0.9154 (tp40) REVERT: b5 460 GLU cc_start: 0.8937 (tp30) cc_final: 0.8645 (tp30) REVERT: b5 466 MET cc_start: 0.9448 (OUTLIER) cc_final: 0.8270 (ppp) REVERT: b5 469 GLU cc_start: 0.9267 (pp20) cc_final: 0.9035 (pp20) outliers start: 382 outliers final: 305 residues processed: 1603 average time/residue: 0.5830 time to fit residues: 1585.0495 Evaluate side-chains 1670 residues out of total 6426 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 344 poor density : 1326 time to evaluate : 5.304 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain f residue 4 PHE Chi-restraints excluded: chain f residue 33 GLU Chi-restraints excluded: chain f residue 34 GLN Chi-restraints excluded: chain f residue 58 VAL Chi-restraints excluded: chain f residue 62 SER Chi-restraints excluded: chain f residue 109 VAL Chi-restraints excluded: chain W residue 23 VAL Chi-restraints excluded: chain W residue 26 VAL Chi-restraints excluded: chain W residue 50 LEU Chi-restraints excluded: chain w residue 23 VAL Chi-restraints excluded: chain w residue 25 THR Chi-restraints excluded: chain w residue 33 VAL Chi-restraints excluded: chain w residue 52 VAL Chi-restraints excluded: chain U residue 55 GLU Chi-restraints excluded: chain U residue 108 SER Chi-restraints excluded: chain U residue 110 TYR Chi-restraints excluded: chain U residue 122 SER Chi-restraints excluded: chain U residue 126 LEU Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 63 LEU Chi-restraints excluded: chain B residue 74 ILE Chi-restraints excluded: chain B residue 125 CYS Chi-restraints excluded: chain B residue 129 GLU Chi-restraints excluded: chain B residue 202 LEU Chi-restraints excluded: chain B residue 206 VAL Chi-restraints excluded: chain B residue 292 MET Chi-restraints excluded: chain B residue 359 LEU Chi-restraints excluded: chain B residue 381 SER Chi-restraints excluded: chain B residue 434 SER Chi-restraints excluded: chain B residue 467 LEU Chi-restraints excluded: chain B residue 489 ILE Chi-restraints excluded: chain b residue 25 HIS Chi-restraints excluded: chain b residue 135 THR Chi-restraints excluded: chain b residue 218 LYS Chi-restraints excluded: chain b residue 226 LEU Chi-restraints excluded: chain b residue 240 VAL Chi-restraints excluded: chain b residue 252 TYR Chi-restraints excluded: chain b residue 255 MET Chi-restraints excluded: chain b residue 281 THR Chi-restraints excluded: chain b residue 286 LEU Chi-restraints excluded: chain b residue 333 LEU Chi-restraints excluded: chain b residue 337 ASP Chi-restraints excluded: chain b residue 339 LEU Chi-restraints excluded: chain b residue 353 VAL Chi-restraints excluded: chain b residue 358 LEU Chi-restraints excluded: chain b residue 359 LEU Chi-restraints excluded: chain b residue 417 GLU Chi-restraints excluded: chain b residue 466 MET Chi-restraints excluded: chain b residue 467 LEU Chi-restraints excluded: chain b residue 474 THR Chi-restraints excluded: chain f1 residue 4 PHE Chi-restraints excluded: chain f1 residue 25 THR Chi-restraints excluded: chain f1 residue 28 THR Chi-restraints excluded: chain f1 residue 29 ILE Chi-restraints excluded: chain f1 residue 30 THR Chi-restraints excluded: chain f1 residue 56 VAL Chi-restraints excluded: chain f1 residue 58 VAL Chi-restraints excluded: chain f1 residue 83 ILE Chi-restraints excluded: chain f1 residue 103 LEU Chi-restraints excluded: chain f1 residue 109 VAL Chi-restraints excluded: chain W1 residue 23 VAL Chi-restraints excluded: chain W1 residue 39 SER Chi-restraints excluded: chain W1 residue 52 VAL Chi-restraints excluded: chain w1 residue 23 VAL Chi-restraints excluded: chain w1 residue 25 THR Chi-restraints excluded: chain w1 residue 31 ARG Chi-restraints excluded: chain w1 residue 33 VAL Chi-restraints excluded: chain w1 residue 49 GLU Chi-restraints excluded: chain U1 residue 25 THR Chi-restraints excluded: chain U1 residue 103 THR Chi-restraints excluded: chain U1 residue 110 TYR Chi-restraints excluded: chain B1 residue 25 HIS Chi-restraints excluded: chain B1 residue 35 LEU Chi-restraints excluded: chain B1 residue 54 THR Chi-restraints excluded: chain B1 residue 76 LEU Chi-restraints excluded: chain B1 residue 123 CYS Chi-restraints excluded: chain B1 residue 125 CYS Chi-restraints excluded: chain B1 residue 140 GLU Chi-restraints excluded: chain B1 residue 167 THR Chi-restraints excluded: chain B1 residue 182 ASN Chi-restraints excluded: chain B1 residue 206 VAL Chi-restraints excluded: chain B1 residue 219 TRP Chi-restraints excluded: chain B1 residue 269 LEU Chi-restraints excluded: chain B1 residue 325 LEU Chi-restraints excluded: chain B1 residue 333 LEU Chi-restraints excluded: chain B1 residue 355 GLU Chi-restraints excluded: chain B1 residue 359 LEU Chi-restraints excluded: chain B1 residue 366 LEU Chi-restraints excluded: chain B1 residue 381 SER Chi-restraints excluded: chain B1 residue 386 ARG Chi-restraints excluded: chain B1 residue 418 GLU Chi-restraints excluded: chain B1 residue 434 SER Chi-restraints excluded: chain B1 residue 458 LEU Chi-restraints excluded: chain B1 residue 468 ILE Chi-restraints excluded: chain b1 residue 35 LEU Chi-restraints excluded: chain b1 residue 45 VAL Chi-restraints excluded: chain b1 residue 50 LEU Chi-restraints excluded: chain b1 residue 82 VAL Chi-restraints excluded: chain b1 residue 124 CYS Chi-restraints excluded: chain b1 residue 159 THR Chi-restraints excluded: chain b1 residue 206 VAL Chi-restraints excluded: chain b1 residue 226 LEU Chi-restraints excluded: chain b1 residue 240 VAL Chi-restraints excluded: chain b1 residue 269 LEU Chi-restraints excluded: chain b1 residue 356 GLN Chi-restraints excluded: chain b1 residue 358 LEU Chi-restraints excluded: chain b1 residue 368 VAL Chi-restraints excluded: chain b1 residue 381 SER Chi-restraints excluded: chain b1 residue 413 LEU Chi-restraints excluded: chain b1 residue 425 VAL Chi-restraints excluded: chain b1 residue 437 GLU Chi-restraints excluded: chain b1 residue 463 GLU Chi-restraints excluded: chain f2 residue 7 LEU Chi-restraints excluded: chain f2 residue 30 THR Chi-restraints excluded: chain f2 residue 56 VAL Chi-restraints excluded: chain f2 residue 105 LEU Chi-restraints excluded: chain f2 residue 109 VAL Chi-restraints excluded: chain W2 residue 7 LEU Chi-restraints excluded: chain W2 residue 23 VAL Chi-restraints excluded: chain W2 residue 41 SER Chi-restraints excluded: chain W2 residue 50 LEU Chi-restraints excluded: chain w2 residue 23 VAL Chi-restraints excluded: chain w2 residue 39 SER Chi-restraints excluded: chain w2 residue 40 VAL Chi-restraints excluded: chain w2 residue 52 VAL Chi-restraints excluded: chain U2 residue 33 VAL Chi-restraints excluded: chain U2 residue 42 VAL Chi-restraints excluded: chain U2 residue 52 THR Chi-restraints excluded: chain U2 residue 68 GLU Chi-restraints excluded: chain U2 residue 103 THR Chi-restraints excluded: chain U2 residue 106 VAL Chi-restraints excluded: chain U2 residue 110 TYR Chi-restraints excluded: chain U2 residue 123 SER Chi-restraints excluded: chain B2 residue 25 HIS Chi-restraints excluded: chain B2 residue 35 LEU Chi-restraints excluded: chain B2 residue 43 GLU Chi-restraints excluded: chain B2 residue 63 LEU Chi-restraints excluded: chain B2 residue 76 LEU Chi-restraints excluded: chain B2 residue 82 VAL Chi-restraints excluded: chain B2 residue 133 THR Chi-restraints excluded: chain B2 residue 182 ASN Chi-restraints excluded: chain B2 residue 195 ILE Chi-restraints excluded: chain B2 residue 206 VAL Chi-restraints excluded: chain B2 residue 252 TYR Chi-restraints excluded: chain B2 residue 262 ASP Chi-restraints excluded: chain B2 residue 341 LEU Chi-restraints excluded: chain B2 residue 355 GLU Chi-restraints excluded: chain B2 residue 358 LEU Chi-restraints excluded: chain B2 residue 359 LEU Chi-restraints excluded: chain B2 residue 366 LEU Chi-restraints excluded: chain B2 residue 381 SER Chi-restraints excluded: chain B2 residue 391 GLU Chi-restraints excluded: chain B2 residue 425 VAL Chi-restraints excluded: chain B2 residue 455 ILE Chi-restraints excluded: chain B2 residue 467 LEU Chi-restraints excluded: chain b2 residue 50 LEU Chi-restraints excluded: chain b2 residue 109 ARG Chi-restraints excluded: chain b2 residue 136 MET Chi-restraints excluded: chain b2 residue 171 MET Chi-restraints excluded: chain b2 residue 202 LEU Chi-restraints excluded: chain b2 residue 220 THR Chi-restraints excluded: chain b2 residue 226 LEU Chi-restraints excluded: chain b2 residue 240 VAL Chi-restraints excluded: chain b2 residue 269 LEU Chi-restraints excluded: chain b2 residue 358 LEU Chi-restraints excluded: chain b2 residue 425 VAL Chi-restraints excluded: chain b2 residue 437 GLU Chi-restraints excluded: chain b2 residue 453 MET Chi-restraints excluded: chain b2 residue 466 MET Chi-restraints excluded: chain f3 residue 4 PHE Chi-restraints excluded: chain f3 residue 25 THR Chi-restraints excluded: chain f3 residue 34 GLN Chi-restraints excluded: chain f3 residue 56 VAL Chi-restraints excluded: chain f3 residue 69 THR Chi-restraints excluded: chain f3 residue 109 VAL Chi-restraints excluded: chain W3 residue 23 VAL Chi-restraints excluded: chain W3 residue 26 VAL Chi-restraints excluded: chain W3 residue 39 SER Chi-restraints excluded: chain W3 residue 41 SER Chi-restraints excluded: chain w3 residue 17 LEU Chi-restraints excluded: chain w3 residue 23 VAL Chi-restraints excluded: chain w3 residue 25 THR Chi-restraints excluded: chain w3 residue 31 ARG Chi-restraints excluded: chain w3 residue 33 VAL Chi-restraints excluded: chain w3 residue 39 SER Chi-restraints excluded: chain w3 residue 40 VAL Chi-restraints excluded: chain U3 residue 17 LEU Chi-restraints excluded: chain U3 residue 20 HIS Chi-restraints excluded: chain U3 residue 27 PHE Chi-restraints excluded: chain U3 residue 30 ARG Chi-restraints excluded: chain U3 residue 38 ASP Chi-restraints excluded: chain U3 residue 52 THR Chi-restraints excluded: chain U3 residue 74 GLN Chi-restraints excluded: chain U3 residue 103 THR Chi-restraints excluded: chain U3 residue 110 TYR Chi-restraints excluded: chain U3 residue 122 SER Chi-restraints excluded: chain B3 residue 25 HIS Chi-restraints excluded: chain B3 residue 37 SER Chi-restraints excluded: chain B3 residue 50 LEU Chi-restraints excluded: chain B3 residue 55 ARG Chi-restraints excluded: chain B3 residue 74 ILE Chi-restraints excluded: chain B3 residue 84 SER Chi-restraints excluded: chain B3 residue 125 CYS Chi-restraints excluded: chain B3 residue 126 ILE Chi-restraints excluded: chain B3 residue 206 VAL Chi-restraints excluded: chain B3 residue 258 MET Chi-restraints excluded: chain B3 residue 273 ILE Chi-restraints excluded: chain B3 residue 283 GLU Chi-restraints excluded: chain B3 residue 358 LEU Chi-restraints excluded: chain B3 residue 425 VAL Chi-restraints excluded: chain B3 residue 434 SER Chi-restraints excluded: chain b3 residue 39 ASN Chi-restraints excluded: chain b3 residue 43 GLU Chi-restraints excluded: chain b3 residue 126 ILE Chi-restraints excluded: chain b3 residue 194 GLN Chi-restraints excluded: chain b3 residue 195 ILE Chi-restraints excluded: chain b3 residue 206 VAL Chi-restraints excluded: chain b3 residue 218 LYS Chi-restraints excluded: chain b3 residue 252 TYR Chi-restraints excluded: chain b3 residue 255 MET Chi-restraints excluded: chain b3 residue 269 LEU Chi-restraints excluded: chain b3 residue 340 ASN Chi-restraints excluded: chain b3 residue 341 LEU Chi-restraints excluded: chain b3 residue 358 LEU Chi-restraints excluded: chain b3 residue 379 GLN Chi-restraints excluded: chain b3 residue 381 SER Chi-restraints excluded: chain b3 residue 392 SER Chi-restraints excluded: chain b3 residue 425 VAL Chi-restraints excluded: chain b3 residue 453 MET Chi-restraints excluded: chain b3 residue 474 THR Chi-restraints excluded: chain f4 residue 25 THR Chi-restraints excluded: chain f4 residue 33 GLU Chi-restraints excluded: chain f4 residue 56 VAL Chi-restraints excluded: chain f4 residue 58 VAL Chi-restraints excluded: chain f4 residue 64 SER Chi-restraints excluded: chain f4 residue 69 THR Chi-restraints excluded: chain f4 residue 90 VAL Chi-restraints excluded: chain f4 residue 102 HIS Chi-restraints excluded: chain f4 residue 109 VAL Chi-restraints excluded: chain W4 residue 7 LEU Chi-restraints excluded: chain W4 residue 23 VAL Chi-restraints excluded: chain W4 residue 34 GLU Chi-restraints excluded: chain w4 residue 15 HIS Chi-restraints excluded: chain w4 residue 17 LEU Chi-restraints excluded: chain w4 residue 23 VAL Chi-restraints excluded: chain w4 residue 25 THR Chi-restraints excluded: chain w4 residue 32 ARG Chi-restraints excluded: chain w4 residue 33 VAL Chi-restraints excluded: chain w4 residue 38 THR Chi-restraints excluded: chain U4 residue 27 PHE Chi-restraints excluded: chain U4 residue 42 VAL Chi-restraints excluded: chain U4 residue 52 THR Chi-restraints excluded: chain U4 residue 58 SER Chi-restraints excluded: chain U4 residue 91 VAL Chi-restraints excluded: chain U4 residue 92 MET Chi-restraints excluded: chain U4 residue 103 THR Chi-restraints excluded: chain U4 residue 110 TYR Chi-restraints excluded: chain U4 residue 130 ILE Chi-restraints excluded: chain B4 residue 35 LEU Chi-restraints excluded: chain B4 residue 50 LEU Chi-restraints excluded: chain B4 residue 54 THR Chi-restraints excluded: chain B4 residue 82 VAL Chi-restraints excluded: chain B4 residue 125 CYS Chi-restraints excluded: chain B4 residue 144 MET Chi-restraints excluded: chain B4 residue 151 LEU Chi-restraints excluded: chain B4 residue 173 SER Chi-restraints excluded: chain B4 residue 206 VAL Chi-restraints excluded: chain B4 residue 252 TYR Chi-restraints excluded: chain B4 residue 287 ASP Chi-restraints excluded: chain B4 residue 292 MET Chi-restraints excluded: chain B4 residue 341 LEU Chi-restraints excluded: chain B4 residue 355 GLU Chi-restraints excluded: chain B4 residue 357 SER Chi-restraints excluded: chain B4 residue 358 LEU Chi-restraints excluded: chain B4 residue 366 LEU Chi-restraints excluded: chain B4 residue 434 SER Chi-restraints excluded: chain B4 residue 453 MET Chi-restraints excluded: chain b4 residue 157 TRP Chi-restraints excluded: chain b4 residue 206 VAL Chi-restraints excluded: chain b4 residue 226 LEU Chi-restraints excluded: chain b4 residue 273 ILE Chi-restraints excluded: chain b4 residue 340 ASN Chi-restraints excluded: chain b4 residue 359 LEU Chi-restraints excluded: chain b4 residue 453 MET Chi-restraints excluded: chain f5 residue 4 PHE Chi-restraints excluded: chain f5 residue 29 ILE Chi-restraints excluded: chain f5 residue 30 THR Chi-restraints excluded: chain f5 residue 42 VAL Chi-restraints excluded: chain f5 residue 56 VAL Chi-restraints excluded: chain f5 residue 109 VAL Chi-restraints excluded: chain W5 residue 23 VAL Chi-restraints excluded: chain W5 residue 39 SER Chi-restraints excluded: chain W5 residue 50 LEU Chi-restraints excluded: chain W5 residue 51 GLU Chi-restraints excluded: chain w5 residue 23 VAL Chi-restraints excluded: chain w5 residue 39 SER Chi-restraints excluded: chain U5 residue 30 ARG Chi-restraints excluded: chain U5 residue 50 GLU Chi-restraints excluded: chain U5 residue 52 THR Chi-restraints excluded: chain U5 residue 67 ILE Chi-restraints excluded: chain U5 residue 69 VAL Chi-restraints excluded: chain U5 residue 110 TYR Chi-restraints excluded: chain B5 residue 25 HIS Chi-restraints excluded: chain B5 residue 35 LEU Chi-restraints excluded: chain B5 residue 42 SER Chi-restraints excluded: chain B5 residue 126 ILE Chi-restraints excluded: chain B5 residue 182 ASN Chi-restraints excluded: chain B5 residue 202 LEU Chi-restraints excluded: chain B5 residue 206 VAL Chi-restraints excluded: chain B5 residue 252 TYR Chi-restraints excluded: chain B5 residue 269 LEU Chi-restraints excluded: chain B5 residue 284 SER Chi-restraints excluded: chain B5 residue 341 LEU Chi-restraints excluded: chain B5 residue 358 LEU Chi-restraints excluded: chain B5 residue 359 LEU Chi-restraints excluded: chain B5 residue 418 GLU Chi-restraints excluded: chain B5 residue 425 VAL Chi-restraints excluded: chain B5 residue 434 SER Chi-restraints excluded: chain B5 residue 467 LEU Chi-restraints excluded: chain b5 residue 43 GLU Chi-restraints excluded: chain b5 residue 55 ARG Chi-restraints excluded: chain b5 residue 109 ARG Chi-restraints excluded: chain b5 residue 124 CYS Chi-restraints excluded: chain b5 residue 126 ILE Chi-restraints excluded: chain b5 residue 137 MET Chi-restraints excluded: chain b5 residue 144 MET Chi-restraints excluded: chain b5 residue 159 THR Chi-restraints excluded: chain b5 residue 194 GLN Chi-restraints excluded: chain b5 residue 202 LEU Chi-restraints excluded: chain b5 residue 206 VAL Chi-restraints excluded: chain b5 residue 215 MET Chi-restraints excluded: chain b5 residue 218 LYS Chi-restraints excluded: chain b5 residue 252 TYR Chi-restraints excluded: chain b5 residue 254 VAL Chi-restraints excluded: chain b5 residue 269 LEU Chi-restraints excluded: chain b5 residue 333 LEU Chi-restraints excluded: chain b5 residue 358 LEU Chi-restraints excluded: chain b5 residue 362 ILE Chi-restraints excluded: chain b5 residue 392 SER Chi-restraints excluded: chain b5 residue 425 VAL Chi-restraints excluded: chain b5 residue 463 GLU Chi-restraints excluded: chain b5 residue 466 MET Chi-restraints excluded: chain b5 residue 474 THR Chi-restraints excluded: chain b5 residue 478 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 780 random chunks: chunk 181 optimal weight: 4.9990 chunk 536 optimal weight: 10.0000 chunk 662 optimal weight: 6.9990 chunk 305 optimal weight: 5.9990 chunk 164 optimal weight: 0.3980 chunk 208 optimal weight: 5.9990 chunk 167 optimal weight: 0.6980 chunk 365 optimal weight: 9.9990 chunk 309 optimal weight: 30.0000 chunk 675 optimal weight: 7.9990 chunk 95 optimal weight: 4.9990 overall best weight: 3.4186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** f 6 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 342 GLN ** b 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w1 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b1 265 GLN b1 356 GLN ** f2 6 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f2 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w2 53 GLN ** B2 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b2 342 GLN ** b3 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U4 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B5 356 GLN ** b5 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b5 342 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3141 r_free = 0.3141 target = 0.071613 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 24)----------------| | r_work = 0.2867 r_free = 0.2867 target = 0.058004 restraints weight = 197850.202| |-----------------------------------------------------------------------------| r_work (start): 0.2829 rms_B_bonded: 4.37 r_work: 0.2664 rms_B_bonded: 4.68 restraints_weight: 0.5000 r_work (final): 0.2664 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8698 moved from start: 0.1696 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.068 63648 Z= 0.251 Angle : 0.806 15.795 86070 Z= 0.395 Chirality : 0.044 0.240 9066 Planarity : 0.006 0.117 11430 Dihedral : 5.187 62.756 8844 Min Nonbonded Distance : 2.414 Molprobity Statistics. All-atom Clashscore : 12.91 Ramachandran Plot: Outliers : 0.47 % Allowed : 8.20 % Favored : 91.33 % Rotamer: Outliers : 5.70 % Allowed : 32.74 % Favored : 61.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.26 % Cis-general : 0.00 % Twisted Proline : 2.13 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.36 (0.10), residues: 7866 helix: 1.04 (0.09), residues: 3420 sheet: -0.38 (0.16), residues: 1050 loop : -1.54 (0.11), residues: 3396 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.049 0.001 TRPB3 393 HIS 0.009 0.001 HISU4 66 PHE 0.036 0.001 PHEU5 39 TYR 0.033 0.001 TYRU1 51 ARG 0.018 0.000 ARG b 91 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15732 Ramachandran restraints generated. 7866 Oldfield, 0 Emsley, 7866 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15732 Ramachandran restraints generated. 7866 Oldfield, 0 Emsley, 7866 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1753 residues out of total 6426 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 365 poor density : 1388 time to evaluate : 6.596 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: f 34 GLN cc_start: 0.8707 (OUTLIER) cc_final: 0.8048 (mp10) REVERT: f 71 GLU cc_start: 0.9293 (mp0) cc_final: 0.9072 (mp0) REVERT: f 86 GLU cc_start: 0.9392 (tp30) cc_final: 0.9043 (tp30) REVERT: w 51 GLU cc_start: 0.9366 (pt0) cc_final: 0.8949 (pt0) REVERT: U 4 MET cc_start: 0.6014 (mmp) cc_final: 0.5775 (mmp) REVERT: U 30 ARG cc_start: 0.7867 (pmt-80) cc_final: 0.7447 (pmt-80) REVERT: U 62 GLN cc_start: 0.8773 (tm-30) cc_final: 0.8051 (pm20) REVERT: B 187 ARG cc_start: 0.8453 (tpp-160) cc_final: 0.7911 (mmm160) REVERT: B 265 GLN cc_start: 0.9265 (mm110) cc_final: 0.9024 (mm110) REVERT: B 346 ASP cc_start: 0.8867 (t0) cc_final: 0.8601 (t0) REVERT: b 197 ASP cc_start: 0.9494 (p0) cc_final: 0.9262 (p0) REVERT: b 241 GLU cc_start: 0.7898 (pp20) cc_final: 0.7404 (pp20) REVERT: b 252 TYR cc_start: 0.9332 (OUTLIER) cc_final: 0.8366 (t80) REVERT: b 348 ASP cc_start: 0.8908 (t0) cc_final: 0.8682 (t0) REVERT: b 359 LEU cc_start: 0.9777 (OUTLIER) cc_final: 0.9533 (mm) REVERT: b 411 MET cc_start: 0.9666 (mtm) cc_final: 0.9429 (mtm) REVERT: b 417 GLU cc_start: 0.9629 (OUTLIER) cc_final: 0.8974 (tp30) REVERT: f1 65 LEU cc_start: 0.9464 (tt) cc_final: 0.9188 (tt) REVERT: w1 45 LYS cc_start: 0.9483 (ptpp) cc_final: 0.9037 (ptpp) REVERT: w1 49 GLU cc_start: 0.9199 (OUTLIER) cc_final: 0.8816 (pm20) REVERT: U1 19 LYS cc_start: 0.9357 (ttpp) cc_final: 0.9112 (ttpp) REVERT: U1 50 GLU cc_start: 0.8782 (pm20) cc_final: 0.7495 (pm20) REVERT: U1 62 GLN cc_start: 0.9006 (tm-30) cc_final: 0.8462 (tm-30) REVERT: B1 35 LEU cc_start: 0.9589 (OUTLIER) cc_final: 0.9344 (pp) REVERT: B1 112 GLU cc_start: 0.9518 (mm-30) cc_final: 0.9254 (mm-30) REVERT: B1 140 GLU cc_start: 0.9279 (OUTLIER) cc_final: 0.8648 (tp30) REVERT: B1 219 TRP cc_start: 0.8688 (OUTLIER) cc_final: 0.7978 (m-90) REVERT: B1 241 GLU cc_start: 0.8537 (pp20) cc_final: 0.8011 (pp20) REVERT: B1 366 LEU cc_start: 0.9658 (OUTLIER) cc_final: 0.9374 (mm) REVERT: B1 380 MET cc_start: 0.8822 (mmm) cc_final: 0.8334 (mmm) REVERT: b1 82 VAL cc_start: 0.9317 (OUTLIER) cc_final: 0.9098 (p) REVERT: b1 124 CYS cc_start: 0.8045 (OUTLIER) cc_final: 0.7165 (t) REVERT: b1 150 GLU cc_start: 0.8525 (pt0) cc_final: 0.7762 (pm20) REVERT: b1 241 GLU cc_start: 0.8638 (pp20) cc_final: 0.8330 (pp20) REVERT: b1 292 MET cc_start: 0.9513 (mtm) cc_final: 0.8971 (mpp) REVERT: b1 356 GLN cc_start: 0.9576 (OUTLIER) cc_final: 0.8912 (mm-40) REVERT: b1 437 GLU cc_start: 0.9512 (OUTLIER) cc_final: 0.9104 (pt0) REVERT: f2 17 GLU cc_start: 0.9274 (mm-30) cc_final: 0.9032 (mm-30) REVERT: W2 67 TYR cc_start: 0.9381 (p90) cc_final: 0.9177 (p90) REVERT: w2 21 LYS cc_start: 0.9476 (mmtt) cc_final: 0.9208 (mmpt) REVERT: U2 38 ASP cc_start: 0.8031 (OUTLIER) cc_final: 0.7605 (t0) REVERT: U2 62 GLN cc_start: 0.8916 (tm-30) cc_final: 0.8358 (tm-30) REVERT: B2 130 ARG cc_start: 0.9084 (ttm-80) cc_final: 0.8263 (mtp85) REVERT: B2 187 ARG cc_start: 0.9253 (ttm110) cc_final: 0.8949 (ttm110) REVERT: B2 265 GLN cc_start: 0.9294 (mm-40) cc_final: 0.8716 (mm110) REVERT: B2 342 GLN cc_start: 0.9048 (mp10) cc_final: 0.8808 (mp10) REVERT: B2 346 ASP cc_start: 0.9123 (t0) cc_final: 0.8847 (t0) REVERT: B2 355 GLU cc_start: 0.9290 (OUTLIER) cc_final: 0.8803 (tt0) REVERT: B2 463 GLU cc_start: 0.9165 (mt-10) cc_final: 0.8793 (mm-30) REVERT: B2 478 GLU cc_start: 0.9383 (mm-30) cc_final: 0.9158 (mm-30) REVERT: b2 43 GLU cc_start: 0.8744 (pm20) cc_final: 0.8499 (pt0) REVERT: b2 241 GLU cc_start: 0.8595 (pp20) cc_final: 0.8255 (pp20) REVERT: b2 277 MET cc_start: 0.9277 (ttp) cc_final: 0.8838 (tmm) REVERT: b2 437 GLU cc_start: 0.9417 (OUTLIER) cc_final: 0.9064 (pt0) REVERT: b2 453 MET cc_start: 0.8752 (OUTLIER) cc_final: 0.8316 (ppp) REVERT: b2 460 GLU cc_start: 0.9008 (tp30) cc_final: 0.8787 (tp30) REVERT: b2 479 CYS cc_start: 0.9425 (m) cc_final: 0.8906 (p) REVERT: f3 16 ASP cc_start: 0.9015 (t0) cc_final: 0.8728 (t0) REVERT: f3 17 GLU cc_start: 0.9137 (mm-30) cc_final: 0.8897 (mm-30) REVERT: f3 34 GLN cc_start: 0.8764 (OUTLIER) cc_final: 0.8241 (mp10) REVERT: U3 38 ASP cc_start: 0.8435 (OUTLIER) cc_final: 0.8150 (t0) REVERT: U3 50 GLU cc_start: 0.8303 (mp0) cc_final: 0.7542 (mp0) REVERT: U3 62 GLN cc_start: 0.8975 (pp30) cc_final: 0.8124 (pm20) REVERT: U3 64 GLU cc_start: 0.9487 (mt-10) cc_final: 0.8938 (tt0) REVERT: U3 74 GLN cc_start: 0.9531 (OUTLIER) cc_final: 0.9280 (pm20) REVERT: B3 55 ARG cc_start: 0.9503 (OUTLIER) cc_final: 0.8354 (ttp80) REVERT: B3 241 GLU cc_start: 0.8181 (pp20) cc_final: 0.7780 (pp20) REVERT: B3 453 MET cc_start: 0.8763 (ptm) cc_final: 0.8328 (tmm) REVERT: B3 463 GLU cc_start: 0.9078 (mm-30) cc_final: 0.8847 (mm-30) REVERT: b3 252 TYR cc_start: 0.9393 (OUTLIER) cc_final: 0.8463 (t80) REVERT: b3 287 ASP cc_start: 0.9227 (t0) cc_final: 0.8955 (p0) REVERT: b3 340 ASN cc_start: 0.9570 (OUTLIER) cc_final: 0.8936 (p0) REVERT: b3 379 GLN cc_start: 0.8811 (OUTLIER) cc_final: 0.8536 (pm20) REVERT: b3 453 MET cc_start: 0.8505 (OUTLIER) cc_final: 0.7498 (ppp) REVERT: b3 498 MET cc_start: 0.9448 (tmm) cc_final: 0.9143 (tmm) REVERT: f4 47 GLU cc_start: 0.9150 (tp30) cc_final: 0.8844 (tp30) REVERT: f4 102 HIS cc_start: 0.9506 (OUTLIER) cc_final: 0.9296 (m-70) REVERT: W4 16 ASP cc_start: 0.9293 (m-30) cc_final: 0.8996 (m-30) REVERT: W4 45 LYS cc_start: 0.9611 (mtpp) cc_final: 0.9336 (mtmm) REVERT: w4 15 HIS cc_start: 0.9701 (OUTLIER) cc_final: 0.9064 (t70) REVERT: w4 53 GLN cc_start: 0.9227 (tt0) cc_final: 0.8720 (tm-30) REVERT: U4 27 PHE cc_start: 0.7670 (OUTLIER) cc_final: 0.7282 (m-10) REVERT: U4 50 GLU cc_start: 0.8803 (pm20) cc_final: 0.8582 (pm20) REVERT: U4 114 ARG cc_start: 0.8375 (ptp-170) cc_final: 0.8102 (ptp-170) REVERT: B4 35 LEU cc_start: 0.9397 (OUTLIER) cc_final: 0.9101 (pp) REVERT: B4 116 LYS cc_start: 0.9704 (tmtt) cc_final: 0.9475 (ptpp) REVERT: B4 187 ARG cc_start: 0.9498 (ttm-80) cc_final: 0.9150 (ttm-80) REVERT: B4 252 TYR cc_start: 0.9554 (OUTLIER) cc_final: 0.8503 (t80) REVERT: B4 366 LEU cc_start: 0.9602 (OUTLIER) cc_final: 0.9153 (mm) REVERT: B4 469 GLU cc_start: 0.9631 (tm-30) cc_final: 0.9426 (tm-30) REVERT: B4 478 GLU cc_start: 0.9520 (mm-30) cc_final: 0.9148 (mm-30) REVERT: b4 170 ARG cc_start: 0.8519 (ttt90) cc_final: 0.8152 (ttt90) REVERT: b4 241 GLU cc_start: 0.7873 (pp20) cc_final: 0.7640 (pp20) REVERT: b4 287 ASP cc_start: 0.9208 (t0) cc_final: 0.8858 (p0) REVERT: b4 359 LEU cc_start: 0.9818 (OUTLIER) cc_final: 0.9520 (mm) REVERT: b4 380 MET cc_start: 0.7918 (tpp) cc_final: 0.7672 (tpp) REVERT: b4 453 MET cc_start: 0.8899 (OUTLIER) cc_final: 0.8523 (ppp) REVERT: b4 469 GLU cc_start: 0.9295 (mm-30) cc_final: 0.8908 (mm-30) REVERT: U5 50 GLU cc_start: 0.8465 (OUTLIER) cc_final: 0.7994 (pm20) REVERT: U5 62 GLN cc_start: 0.9035 (tm-30) cc_final: 0.8461 (tm-30) REVERT: U5 84 MET cc_start: 0.8119 (ppp) cc_final: 0.7789 (ppp) REVERT: B5 112 GLU cc_start: 0.9521 (mm-30) cc_final: 0.9229 (mm-30) REVERT: B5 463 GLU cc_start: 0.9045 (mt-10) cc_final: 0.8629 (mm-30) REVERT: b5 55 ARG cc_start: 0.8861 (OUTLIER) cc_final: 0.7673 (ttp80) REVERT: b5 79 ASP cc_start: 0.9179 (m-30) cc_final: 0.8912 (m-30) REVERT: b5 109 ARG cc_start: 0.9591 (OUTLIER) cc_final: 0.9217 (ptp-110) REVERT: b5 124 CYS cc_start: 0.8182 (OUTLIER) cc_final: 0.7220 (t) REVERT: b5 137 MET cc_start: 0.9635 (OUTLIER) cc_final: 0.9376 (mmm) REVERT: b5 194 GLN cc_start: 0.9595 (OUTLIER) cc_final: 0.9302 (tp40) REVERT: b5 252 TYR cc_start: 0.9093 (OUTLIER) cc_final: 0.8407 (t80) REVERT: b5 356 GLN cc_start: 0.9567 (tt0) cc_final: 0.9146 (tp40) REVERT: b5 460 GLU cc_start: 0.8921 (tp30) cc_final: 0.8638 (tp30) REVERT: b5 466 MET cc_start: 0.9427 (OUTLIER) cc_final: 0.8239 (ppp) REVERT: b5 469 GLU cc_start: 0.9251 (pp20) cc_final: 0.9024 (pp20) outliers start: 365 outliers final: 299 residues processed: 1609 average time/residue: 0.5810 time to fit residues: 1586.7896 Evaluate side-chains 1691 residues out of total 6426 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 340 poor density : 1351 time to evaluate : 5.308 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain f residue 4 PHE Chi-restraints excluded: chain f residue 28 THR Chi-restraints excluded: chain f residue 33 GLU Chi-restraints excluded: chain f residue 34 GLN Chi-restraints excluded: chain f residue 58 VAL Chi-restraints excluded: chain f residue 62 SER Chi-restraints excluded: chain f residue 109 VAL Chi-restraints excluded: chain W residue 23 VAL Chi-restraints excluded: chain W residue 26 VAL Chi-restraints excluded: chain W residue 50 LEU Chi-restraints excluded: chain w residue 23 VAL Chi-restraints excluded: chain w residue 25 THR Chi-restraints excluded: chain w residue 33 VAL Chi-restraints excluded: chain w residue 52 VAL Chi-restraints excluded: chain U residue 55 GLU Chi-restraints excluded: chain U residue 108 SER Chi-restraints excluded: chain U residue 110 TYR Chi-restraints excluded: chain U residue 122 SER Chi-restraints excluded: chain U residue 126 LEU Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 63 LEU Chi-restraints excluded: chain B residue 74 ILE Chi-restraints excluded: chain B residue 125 CYS Chi-restraints excluded: chain B residue 129 GLU Chi-restraints excluded: chain B residue 202 LEU Chi-restraints excluded: chain B residue 206 VAL Chi-restraints excluded: chain B residue 292 MET Chi-restraints excluded: chain B residue 359 LEU Chi-restraints excluded: chain B residue 381 SER Chi-restraints excluded: chain B residue 434 SER Chi-restraints excluded: chain B residue 467 LEU Chi-restraints excluded: chain B residue 489 ILE Chi-restraints excluded: chain b residue 25 HIS Chi-restraints excluded: chain b residue 135 THR Chi-restraints excluded: chain b residue 218 LYS Chi-restraints excluded: chain b residue 226 LEU Chi-restraints excluded: chain b residue 240 VAL Chi-restraints excluded: chain b residue 252 TYR Chi-restraints excluded: chain b residue 281 THR Chi-restraints excluded: chain b residue 286 LEU Chi-restraints excluded: chain b residue 337 ASP Chi-restraints excluded: chain b residue 339 LEU Chi-restraints excluded: chain b residue 358 LEU Chi-restraints excluded: chain b residue 359 LEU Chi-restraints excluded: chain b residue 417 GLU Chi-restraints excluded: chain b residue 466 MET Chi-restraints excluded: chain b residue 467 LEU Chi-restraints excluded: chain b residue 474 THR Chi-restraints excluded: chain f1 residue 4 PHE Chi-restraints excluded: chain f1 residue 25 THR Chi-restraints excluded: chain f1 residue 28 THR Chi-restraints excluded: chain f1 residue 29 ILE Chi-restraints excluded: chain f1 residue 30 THR Chi-restraints excluded: chain f1 residue 56 VAL Chi-restraints excluded: chain f1 residue 58 VAL Chi-restraints excluded: chain f1 residue 83 ILE Chi-restraints excluded: chain f1 residue 103 LEU Chi-restraints excluded: chain f1 residue 109 VAL Chi-restraints excluded: chain W1 residue 23 VAL Chi-restraints excluded: chain W1 residue 39 SER Chi-restraints excluded: chain W1 residue 52 VAL Chi-restraints excluded: chain w1 residue 23 VAL Chi-restraints excluded: chain w1 residue 25 THR Chi-restraints excluded: chain w1 residue 31 ARG Chi-restraints excluded: chain w1 residue 33 VAL Chi-restraints excluded: chain w1 residue 49 GLU Chi-restraints excluded: chain U1 residue 103 THR Chi-restraints excluded: chain B1 residue 25 HIS Chi-restraints excluded: chain B1 residue 35 LEU Chi-restraints excluded: chain B1 residue 54 THR Chi-restraints excluded: chain B1 residue 76 LEU Chi-restraints excluded: chain B1 residue 123 CYS Chi-restraints excluded: chain B1 residue 125 CYS Chi-restraints excluded: chain B1 residue 140 GLU Chi-restraints excluded: chain B1 residue 167 THR Chi-restraints excluded: chain B1 residue 182 ASN Chi-restraints excluded: chain B1 residue 206 VAL Chi-restraints excluded: chain B1 residue 219 TRP Chi-restraints excluded: chain B1 residue 269 LEU Chi-restraints excluded: chain B1 residue 325 LEU Chi-restraints excluded: chain B1 residue 333 LEU Chi-restraints excluded: chain B1 residue 355 GLU Chi-restraints excluded: chain B1 residue 359 LEU Chi-restraints excluded: chain B1 residue 366 LEU Chi-restraints excluded: chain B1 residue 381 SER Chi-restraints excluded: chain B1 residue 386 ARG Chi-restraints excluded: chain B1 residue 418 GLU Chi-restraints excluded: chain B1 residue 434 SER Chi-restraints excluded: chain B1 residue 458 LEU Chi-restraints excluded: chain B1 residue 468 ILE Chi-restraints excluded: chain b1 residue 35 LEU Chi-restraints excluded: chain b1 residue 45 VAL Chi-restraints excluded: chain b1 residue 50 LEU Chi-restraints excluded: chain b1 residue 82 VAL Chi-restraints excluded: chain b1 residue 124 CYS Chi-restraints excluded: chain b1 residue 144 MET Chi-restraints excluded: chain b1 residue 159 THR Chi-restraints excluded: chain b1 residue 206 VAL Chi-restraints excluded: chain b1 residue 226 LEU Chi-restraints excluded: chain b1 residue 240 VAL Chi-restraints excluded: chain b1 residue 269 LEU Chi-restraints excluded: chain b1 residue 356 GLN Chi-restraints excluded: chain b1 residue 381 SER Chi-restraints excluded: chain b1 residue 413 LEU Chi-restraints excluded: chain b1 residue 425 VAL Chi-restraints excluded: chain b1 residue 437 GLU Chi-restraints excluded: chain b1 residue 463 GLU Chi-restraints excluded: chain f2 residue 7 LEU Chi-restraints excluded: chain f2 residue 30 THR Chi-restraints excluded: chain f2 residue 56 VAL Chi-restraints excluded: chain f2 residue 105 LEU Chi-restraints excluded: chain f2 residue 109 VAL Chi-restraints excluded: chain W2 residue 23 VAL Chi-restraints excluded: chain W2 residue 41 SER Chi-restraints excluded: chain W2 residue 47 ILE Chi-restraints excluded: chain W2 residue 50 LEU Chi-restraints excluded: chain w2 residue 23 VAL Chi-restraints excluded: chain w2 residue 39 SER Chi-restraints excluded: chain w2 residue 40 VAL Chi-restraints excluded: chain w2 residue 52 VAL Chi-restraints excluded: chain U2 residue 4 MET Chi-restraints excluded: chain U2 residue 9 LEU Chi-restraints excluded: chain U2 residue 33 VAL Chi-restraints excluded: chain U2 residue 38 ASP Chi-restraints excluded: chain U2 residue 42 VAL Chi-restraints excluded: chain U2 residue 52 THR Chi-restraints excluded: chain U2 residue 103 THR Chi-restraints excluded: chain U2 residue 106 VAL Chi-restraints excluded: chain U2 residue 110 TYR Chi-restraints excluded: chain U2 residue 123 SER Chi-restraints excluded: chain B2 residue 25 HIS Chi-restraints excluded: chain B2 residue 35 LEU Chi-restraints excluded: chain B2 residue 63 LEU Chi-restraints excluded: chain B2 residue 76 LEU Chi-restraints excluded: chain B2 residue 82 VAL Chi-restraints excluded: chain B2 residue 133 THR Chi-restraints excluded: chain B2 residue 182 ASN Chi-restraints excluded: chain B2 residue 195 ILE Chi-restraints excluded: chain B2 residue 206 VAL Chi-restraints excluded: chain B2 residue 252 TYR Chi-restraints excluded: chain B2 residue 262 ASP Chi-restraints excluded: chain B2 residue 341 LEU Chi-restraints excluded: chain B2 residue 355 GLU Chi-restraints excluded: chain B2 residue 358 LEU Chi-restraints excluded: chain B2 residue 359 LEU Chi-restraints excluded: chain B2 residue 366 LEU Chi-restraints excluded: chain B2 residue 391 GLU Chi-restraints excluded: chain B2 residue 425 VAL Chi-restraints excluded: chain B2 residue 455 ILE Chi-restraints excluded: chain B2 residue 467 LEU Chi-restraints excluded: chain b2 residue 50 LEU Chi-restraints excluded: chain b2 residue 109 ARG Chi-restraints excluded: chain b2 residue 136 MET Chi-restraints excluded: chain b2 residue 171 MET Chi-restraints excluded: chain b2 residue 202 LEU Chi-restraints excluded: chain b2 residue 220 THR Chi-restraints excluded: chain b2 residue 226 LEU Chi-restraints excluded: chain b2 residue 240 VAL Chi-restraints excluded: chain b2 residue 269 LEU Chi-restraints excluded: chain b2 residue 358 LEU Chi-restraints excluded: chain b2 residue 425 VAL Chi-restraints excluded: chain b2 residue 437 GLU Chi-restraints excluded: chain b2 residue 453 MET Chi-restraints excluded: chain b2 residue 466 MET Chi-restraints excluded: chain f3 residue 4 PHE Chi-restraints excluded: chain f3 residue 25 THR Chi-restraints excluded: chain f3 residue 34 GLN Chi-restraints excluded: chain f3 residue 56 VAL Chi-restraints excluded: chain f3 residue 109 VAL Chi-restraints excluded: chain W3 residue 23 VAL Chi-restraints excluded: chain W3 residue 26 VAL Chi-restraints excluded: chain W3 residue 39 SER Chi-restraints excluded: chain W3 residue 41 SER Chi-restraints excluded: chain W3 residue 51 GLU Chi-restraints excluded: chain w3 residue 17 LEU Chi-restraints excluded: chain w3 residue 23 VAL Chi-restraints excluded: chain w3 residue 25 THR Chi-restraints excluded: chain w3 residue 31 ARG Chi-restraints excluded: chain w3 residue 33 VAL Chi-restraints excluded: chain w3 residue 39 SER Chi-restraints excluded: chain w3 residue 40 VAL Chi-restraints excluded: chain U3 residue 17 LEU Chi-restraints excluded: chain U3 residue 20 HIS Chi-restraints excluded: chain U3 residue 30 ARG Chi-restraints excluded: chain U3 residue 38 ASP Chi-restraints excluded: chain U3 residue 52 THR Chi-restraints excluded: chain U3 residue 74 GLN Chi-restraints excluded: chain U3 residue 103 THR Chi-restraints excluded: chain U3 residue 110 TYR Chi-restraints excluded: chain U3 residue 122 SER Chi-restraints excluded: chain B3 residue 25 HIS Chi-restraints excluded: chain B3 residue 37 SER Chi-restraints excluded: chain B3 residue 50 LEU Chi-restraints excluded: chain B3 residue 55 ARG Chi-restraints excluded: chain B3 residue 63 LEU Chi-restraints excluded: chain B3 residue 74 ILE Chi-restraints excluded: chain B3 residue 84 SER Chi-restraints excluded: chain B3 residue 125 CYS Chi-restraints excluded: chain B3 residue 126 ILE Chi-restraints excluded: chain B3 residue 206 VAL Chi-restraints excluded: chain B3 residue 258 MET Chi-restraints excluded: chain B3 residue 273 ILE Chi-restraints excluded: chain B3 residue 283 GLU Chi-restraints excluded: chain B3 residue 358 LEU Chi-restraints excluded: chain B3 residue 425 VAL Chi-restraints excluded: chain B3 residue 434 SER Chi-restraints excluded: chain b3 residue 39 ASN Chi-restraints excluded: chain b3 residue 43 GLU Chi-restraints excluded: chain b3 residue 126 ILE Chi-restraints excluded: chain b3 residue 159 THR Chi-restraints excluded: chain b3 residue 194 GLN Chi-restraints excluded: chain b3 residue 195 ILE Chi-restraints excluded: chain b3 residue 206 VAL Chi-restraints excluded: chain b3 residue 218 LYS Chi-restraints excluded: chain b3 residue 252 TYR Chi-restraints excluded: chain b3 residue 255 MET Chi-restraints excluded: chain b3 residue 269 LEU Chi-restraints excluded: chain b3 residue 340 ASN Chi-restraints excluded: chain b3 residue 341 LEU Chi-restraints excluded: chain b3 residue 358 LEU Chi-restraints excluded: chain b3 residue 379 GLN Chi-restraints excluded: chain b3 residue 381 SER Chi-restraints excluded: chain b3 residue 392 SER Chi-restraints excluded: chain b3 residue 425 VAL Chi-restraints excluded: chain b3 residue 453 MET Chi-restraints excluded: chain b3 residue 474 THR Chi-restraints excluded: chain f4 residue 25 THR Chi-restraints excluded: chain f4 residue 33 GLU Chi-restraints excluded: chain f4 residue 56 VAL Chi-restraints excluded: chain f4 residue 58 VAL Chi-restraints excluded: chain f4 residue 64 SER Chi-restraints excluded: chain f4 residue 69 THR Chi-restraints excluded: chain f4 residue 90 VAL Chi-restraints excluded: chain f4 residue 102 HIS Chi-restraints excluded: chain f4 residue 109 VAL Chi-restraints excluded: chain W4 residue 7 LEU Chi-restraints excluded: chain W4 residue 23 VAL Chi-restraints excluded: chain W4 residue 34 GLU Chi-restraints excluded: chain w4 residue 15 HIS Chi-restraints excluded: chain w4 residue 17 LEU Chi-restraints excluded: chain w4 residue 23 VAL Chi-restraints excluded: chain w4 residue 25 THR Chi-restraints excluded: chain w4 residue 33 VAL Chi-restraints excluded: chain w4 residue 38 THR Chi-restraints excluded: chain U4 residue 27 PHE Chi-restraints excluded: chain U4 residue 42 VAL Chi-restraints excluded: chain U4 residue 52 THR Chi-restraints excluded: chain U4 residue 58 SER Chi-restraints excluded: chain U4 residue 91 VAL Chi-restraints excluded: chain U4 residue 92 MET Chi-restraints excluded: chain U4 residue 103 THR Chi-restraints excluded: chain U4 residue 110 TYR Chi-restraints excluded: chain U4 residue 130 ILE Chi-restraints excluded: chain B4 residue 35 LEU Chi-restraints excluded: chain B4 residue 50 LEU Chi-restraints excluded: chain B4 residue 54 THR Chi-restraints excluded: chain B4 residue 82 VAL Chi-restraints excluded: chain B4 residue 125 CYS Chi-restraints excluded: chain B4 residue 144 MET Chi-restraints excluded: chain B4 residue 151 LEU Chi-restraints excluded: chain B4 residue 173 SER Chi-restraints excluded: chain B4 residue 206 VAL Chi-restraints excluded: chain B4 residue 252 TYR Chi-restraints excluded: chain B4 residue 269 LEU Chi-restraints excluded: chain B4 residue 287 ASP Chi-restraints excluded: chain B4 residue 341 LEU Chi-restraints excluded: chain B4 residue 355 GLU Chi-restraints excluded: chain B4 residue 357 SER Chi-restraints excluded: chain B4 residue 358 LEU Chi-restraints excluded: chain B4 residue 366 LEU Chi-restraints excluded: chain B4 residue 434 SER Chi-restraints excluded: chain B4 residue 453 MET Chi-restraints excluded: chain b4 residue 157 TRP Chi-restraints excluded: chain b4 residue 206 VAL Chi-restraints excluded: chain b4 residue 226 LEU Chi-restraints excluded: chain b4 residue 273 ILE Chi-restraints excluded: chain b4 residue 340 ASN Chi-restraints excluded: chain b4 residue 359 LEU Chi-restraints excluded: chain b4 residue 453 MET Chi-restraints excluded: chain f5 residue 4 PHE Chi-restraints excluded: chain f5 residue 29 ILE Chi-restraints excluded: chain f5 residue 30 THR Chi-restraints excluded: chain f5 residue 42 VAL Chi-restraints excluded: chain f5 residue 56 VAL Chi-restraints excluded: chain f5 residue 109 VAL Chi-restraints excluded: chain W5 residue 23 VAL Chi-restraints excluded: chain W5 residue 39 SER Chi-restraints excluded: chain W5 residue 50 LEU Chi-restraints excluded: chain W5 residue 51 GLU Chi-restraints excluded: chain w5 residue 23 VAL Chi-restraints excluded: chain w5 residue 39 SER Chi-restraints excluded: chain U5 residue 30 ARG Chi-restraints excluded: chain U5 residue 50 GLU Chi-restraints excluded: chain U5 residue 52 THR Chi-restraints excluded: chain U5 residue 67 ILE Chi-restraints excluded: chain U5 residue 69 VAL Chi-restraints excluded: chain U5 residue 110 TYR Chi-restraints excluded: chain B5 residue 25 HIS Chi-restraints excluded: chain B5 residue 35 LEU Chi-restraints excluded: chain B5 residue 42 SER Chi-restraints excluded: chain B5 residue 50 LEU Chi-restraints excluded: chain B5 residue 126 ILE Chi-restraints excluded: chain B5 residue 182 ASN Chi-restraints excluded: chain B5 residue 202 LEU Chi-restraints excluded: chain B5 residue 252 TYR Chi-restraints excluded: chain B5 residue 269 LEU Chi-restraints excluded: chain B5 residue 284 SER Chi-restraints excluded: chain B5 residue 341 LEU Chi-restraints excluded: chain B5 residue 358 LEU Chi-restraints excluded: chain B5 residue 359 LEU Chi-restraints excluded: chain B5 residue 418 GLU Chi-restraints excluded: chain B5 residue 425 VAL Chi-restraints excluded: chain B5 residue 434 SER Chi-restraints excluded: chain B5 residue 467 LEU Chi-restraints excluded: chain B5 residue 474 THR Chi-restraints excluded: chain b5 residue 43 GLU Chi-restraints excluded: chain b5 residue 55 ARG Chi-restraints excluded: chain b5 residue 109 ARG Chi-restraints excluded: chain b5 residue 124 CYS Chi-restraints excluded: chain b5 residue 126 ILE Chi-restraints excluded: chain b5 residue 137 MET Chi-restraints excluded: chain b5 residue 144 MET Chi-restraints excluded: chain b5 residue 159 THR Chi-restraints excluded: chain b5 residue 194 GLN Chi-restraints excluded: chain b5 residue 202 LEU Chi-restraints excluded: chain b5 residue 206 VAL Chi-restraints excluded: chain b5 residue 215 MET Chi-restraints excluded: chain b5 residue 218 LYS Chi-restraints excluded: chain b5 residue 252 TYR Chi-restraints excluded: chain b5 residue 254 VAL Chi-restraints excluded: chain b5 residue 269 LEU Chi-restraints excluded: chain b5 residue 333 LEU Chi-restraints excluded: chain b5 residue 358 LEU Chi-restraints excluded: chain b5 residue 362 ILE Chi-restraints excluded: chain b5 residue 392 SER Chi-restraints excluded: chain b5 residue 425 VAL Chi-restraints excluded: chain b5 residue 463 GLU Chi-restraints excluded: chain b5 residue 466 MET Chi-restraints excluded: chain b5 residue 474 THR Chi-restraints excluded: chain b5 residue 478 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 780 random chunks: chunk 688 optimal weight: 0.7980 chunk 764 optimal weight: 0.9980 chunk 50 optimal weight: 7.9990 chunk 540 optimal weight: 4.9990 chunk 327 optimal weight: 6.9990 chunk 748 optimal weight: 6.9990 chunk 335 optimal weight: 0.0970 chunk 750 optimal weight: 20.0000 chunk 337 optimal weight: 9.9990 chunk 721 optimal weight: 5.9990 chunk 616 optimal weight: 20.0000 overall best weight: 2.5782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** f 6 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 342 GLN ** b 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f2 6 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f2 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w2 53 GLN ** B2 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b2 342 GLN ** b3 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U4 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B4 356 GLN ** b5 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b5 342 GLN ** b5 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3153 r_free = 0.3153 target = 0.072252 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.2876 r_free = 0.2876 target = 0.058607 restraints weight = 195851.822| |-----------------------------------------------------------------------------| r_work (start): 0.2842 rms_B_bonded: 4.42 r_work: 0.2677 rms_B_bonded: 4.75 restraints_weight: 0.5000 r_work (final): 0.2677 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8687 moved from start: 0.1775 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.070 63648 Z= 0.232 Angle : 0.809 16.073 86070 Z= 0.395 Chirality : 0.044 0.439 9066 Planarity : 0.005 0.115 11430 Dihedral : 5.124 62.049 8842 Min Nonbonded Distance : 2.414 Molprobity Statistics. All-atom Clashscore : 12.49 Ramachandran Plot: Outliers : 0.46 % Allowed : 8.15 % Favored : 91.39 % Rotamer: Outliers : 5.53 % Allowed : 33.11 % Favored : 61.36 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.26 % Cis-general : 0.00 % Twisted Proline : 2.13 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.36 (0.10), residues: 7866 helix: 1.05 (0.09), residues: 3408 sheet: -0.40 (0.16), residues: 1050 loop : -1.52 (0.11), residues: 3408 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.038 0.001 TRPB3 393 HIS 0.009 0.001 HISU4 66 PHE 0.032 0.001 PHEU5 39 TYR 0.020 0.001 TYRU1 110 ARG 0.016 0.000 ARG b 91 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 29888.06 seconds wall clock time: 515 minutes 26.04 seconds (30926.04 seconds total)