Starting phenix.real_space_refine on Mon Mar 25 07:41:58 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5h1r_9571/03_2024/5h1r_9571.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5h1r_9571/03_2024/5h1r_9571.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.6 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5h1r_9571/03_2024/5h1r_9571.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5h1r_9571/03_2024/5h1r_9571.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5h1r_9571/03_2024/5h1r_9571.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5h1r_9571/03_2024/5h1r_9571.pdb" } resolution = 3.6 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= 0.006 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 192 5.16 5 C 31200 2.51 5 N 7792 2.21 5 O 8256 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A PHE 71": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 123": "NH1" <-> "NH2" Residue "A ARG 161": "NH1" <-> "NH2" Residue "A ARG 181": "NH1" <-> "NH2" Residue "A ARG 184": "NH1" <-> "NH2" Residue "B PHE 71": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 123": "NH1" <-> "NH2" Residue "B ARG 161": "NH1" <-> "NH2" Residue "B ARG 181": "NH1" <-> "NH2" Residue "B ARG 184": "NH1" <-> "NH2" Residue "C PHE 71": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 123": "NH1" <-> "NH2" Residue "C ARG 161": "NH1" <-> "NH2" Residue "C ARG 181": "NH1" <-> "NH2" Residue "C ARG 184": "NH1" <-> "NH2" Residue "D PHE 71": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 123": "NH1" <-> "NH2" Residue "D ARG 161": "NH1" <-> "NH2" Residue "D ARG 181": "NH1" <-> "NH2" Residue "D ARG 184": "NH1" <-> "NH2" Residue "E PHE 71": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 123": "NH1" <-> "NH2" Residue "E ARG 161": "NH1" <-> "NH2" Residue "E ARG 181": "NH1" <-> "NH2" Residue "E ARG 184": "NH1" <-> "NH2" Residue "F PHE 71": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 123": "NH1" <-> "NH2" Residue "F ARG 161": "NH1" <-> "NH2" Residue "F ARG 181": "NH1" <-> "NH2" Residue "F ARG 184": "NH1" <-> "NH2" Residue "G PHE 71": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 123": "NH1" <-> "NH2" Residue "G ARG 161": "NH1" <-> "NH2" Residue "G ARG 181": "NH1" <-> "NH2" Residue "G ARG 184": "NH1" <-> "NH2" Residue "H PHE 71": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 123": "NH1" <-> "NH2" Residue "H ARG 161": "NH1" <-> "NH2" Residue "H ARG 181": "NH1" <-> "NH2" Residue "H ARG 184": "NH1" <-> "NH2" Residue "I PHE 71": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 123": "NH1" <-> "NH2" Residue "I ARG 161": "NH1" <-> "NH2" Residue "I ARG 181": "NH1" <-> "NH2" Residue "I ARG 184": "NH1" <-> "NH2" Residue "J PHE 71": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 123": "NH1" <-> "NH2" Residue "J ARG 161": "NH1" <-> "NH2" Residue "J ARG 181": "NH1" <-> "NH2" Residue "J ARG 184": "NH1" <-> "NH2" Residue "K PHE 71": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 123": "NH1" <-> "NH2" Residue "K ARG 161": "NH1" <-> "NH2" Residue "K ARG 181": "NH1" <-> "NH2" Residue "K ARG 184": "NH1" <-> "NH2" Residue "L PHE 71": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 123": "NH1" <-> "NH2" Residue "L ARG 161": "NH1" <-> "NH2" Residue "L ARG 181": "NH1" <-> "NH2" Residue "L ARG 184": "NH1" <-> "NH2" Residue "M PHE 71": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 123": "NH1" <-> "NH2" Residue "M ARG 161": "NH1" <-> "NH2" Residue "M ARG 181": "NH1" <-> "NH2" Residue "M ARG 184": "NH1" <-> "NH2" Residue "N PHE 71": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 123": "NH1" <-> "NH2" Residue "N ARG 161": "NH1" <-> "NH2" Residue "N ARG 181": "NH1" <-> "NH2" Residue "N ARG 184": "NH1" <-> "NH2" Residue "O PHE 71": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 123": "NH1" <-> "NH2" Residue "O ARG 161": "NH1" <-> "NH2" Residue "O ARG 181": "NH1" <-> "NH2" Residue "O ARG 184": "NH1" <-> "NH2" Residue "P PHE 71": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 123": "NH1" <-> "NH2" Residue "P ARG 161": "NH1" <-> "NH2" Residue "P ARG 181": "NH1" <-> "NH2" Residue "P ARG 184": "NH1" <-> "NH2" Time to flip residues: 0.12s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 47440 Number of models: 1 Model: "" Number of chains: 16 Chain: "A" Number of atoms: 2965 Number of conformers: 1 Conformer: "" Number of residues, atoms: 360, 2965 Classifications: {'peptide': 360} Link IDs: {'PTRANS': 12, 'TRANS': 347} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Chain: "B" Number of atoms: 2965 Number of conformers: 1 Conformer: "" Number of residues, atoms: 360, 2965 Classifications: {'peptide': 360} Link IDs: {'PTRANS': 12, 'TRANS': 347} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Chain: "C" Number of atoms: 2965 Number of conformers: 1 Conformer: "" Number of residues, atoms: 360, 2965 Classifications: {'peptide': 360} Link IDs: {'PTRANS': 12, 'TRANS': 347} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Chain: "D" Number of atoms: 2965 Number of conformers: 1 Conformer: "" Number of residues, atoms: 360, 2965 Classifications: {'peptide': 360} Link IDs: {'PTRANS': 12, 'TRANS': 347} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Chain: "E" Number of atoms: 2965 Number of conformers: 1 Conformer: "" Number of residues, atoms: 360, 2965 Classifications: {'peptide': 360} Link IDs: {'PTRANS': 12, 'TRANS': 347} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Chain: "F" Number of atoms: 2965 Number of conformers: 1 Conformer: "" Number of residues, atoms: 360, 2965 Classifications: {'peptide': 360} Link IDs: {'PTRANS': 12, 'TRANS': 347} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Chain: "G" Number of atoms: 2965 Number of conformers: 1 Conformer: "" Number of residues, atoms: 360, 2965 Classifications: {'peptide': 360} Link IDs: {'PTRANS': 12, 'TRANS': 347} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Chain: "H" Number of atoms: 2965 Number of conformers: 1 Conformer: "" Number of residues, atoms: 360, 2965 Classifications: {'peptide': 360} Link IDs: {'PTRANS': 12, 'TRANS': 347} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Chain: "I" Number of atoms: 2965 Number of conformers: 1 Conformer: "" Number of residues, atoms: 360, 2965 Classifications: {'peptide': 360} Link IDs: {'PTRANS': 12, 'TRANS': 347} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Chain: "J" Number of atoms: 2965 Number of conformers: 1 Conformer: "" Number of residues, atoms: 360, 2965 Classifications: {'peptide': 360} Link IDs: {'PTRANS': 12, 'TRANS': 347} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Chain: "K" Number of atoms: 2965 Number of conformers: 1 Conformer: "" Number of residues, atoms: 360, 2965 Classifications: {'peptide': 360} Link IDs: {'PTRANS': 12, 'TRANS': 347} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Chain: "L" Number of atoms: 2965 Number of conformers: 1 Conformer: "" Number of residues, atoms: 360, 2965 Classifications: {'peptide': 360} Link IDs: {'PTRANS': 12, 'TRANS': 347} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Chain: "M" Number of atoms: 2965 Number of conformers: 1 Conformer: "" Number of residues, atoms: 360, 2965 Classifications: {'peptide': 360} Link IDs: {'PTRANS': 12, 'TRANS': 347} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Chain: "N" Number of atoms: 2965 Number of conformers: 1 Conformer: "" Number of residues, atoms: 360, 2965 Classifications: {'peptide': 360} Link IDs: {'PTRANS': 12, 'TRANS': 347} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Chain: "O" Number of atoms: 2965 Number of conformers: 1 Conformer: "" Number of residues, atoms: 360, 2965 Classifications: {'peptide': 360} Link IDs: {'PTRANS': 12, 'TRANS': 347} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Chain: "P" Number of atoms: 2965 Number of conformers: 1 Conformer: "" Number of residues, atoms: 360, 2965 Classifications: {'peptide': 360} Link IDs: {'PTRANS': 12, 'TRANS': 347} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Time building chain proxies: 23.21, per 1000 atoms: 0.49 Number of scatterers: 47440 At special positions: 0 Unit cell: (124.23, 124.23, 207.87, 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 192 16.00 O 8256 8.00 N 7792 7.00 C 31200 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=32, symmetry=0 Simple disulfide: pdb=" SG CYS A 58 " - pdb=" SG CYS A 265 " distance=2.03 Simple disulfide: pdb=" SG CYS A 76 " - pdb=" SG CYS A 248 " distance=2.03 Simple disulfide: pdb=" SG CYS B 58 " - pdb=" SG CYS B 265 " distance=2.03 Simple disulfide: pdb=" SG CYS B 76 " - pdb=" SG CYS B 248 " distance=2.03 Simple disulfide: pdb=" SG CYS C 58 " - pdb=" SG CYS C 265 " distance=2.03 Simple disulfide: pdb=" SG CYS C 76 " - pdb=" SG CYS C 248 " distance=2.03 Simple disulfide: pdb=" SG CYS D 58 " - pdb=" SG CYS D 265 " distance=2.03 Simple disulfide: pdb=" SG CYS D 76 " - pdb=" SG CYS D 248 " distance=2.03 Simple disulfide: pdb=" SG CYS E 58 " - pdb=" SG CYS E 265 " distance=2.03 Simple disulfide: pdb=" SG CYS E 76 " - pdb=" SG CYS E 248 " distance=2.03 Simple disulfide: pdb=" SG CYS F 58 " - pdb=" SG CYS F 265 " distance=2.03 Simple disulfide: pdb=" SG CYS F 76 " - pdb=" SG CYS F 248 " distance=2.03 Simple disulfide: pdb=" SG CYS G 58 " - pdb=" SG CYS G 265 " distance=2.03 Simple disulfide: pdb=" SG CYS G 76 " - pdb=" SG CYS G 248 " distance=2.03 Simple disulfide: pdb=" SG CYS H 58 " - pdb=" SG CYS H 265 " distance=2.03 Simple disulfide: pdb=" SG CYS H 76 " - pdb=" SG CYS H 248 " distance=2.03 Simple disulfide: pdb=" SG CYS I 58 " - pdb=" SG CYS I 265 " distance=2.03 Simple disulfide: pdb=" SG CYS I 76 " - pdb=" SG CYS I 248 " distance=2.03 Simple disulfide: pdb=" SG CYS J 58 " - pdb=" SG CYS J 265 " distance=2.03 Simple disulfide: pdb=" SG CYS J 76 " - pdb=" SG CYS J 248 " distance=2.03 Simple disulfide: pdb=" SG CYS K 58 " - pdb=" SG CYS K 265 " distance=2.03 Simple disulfide: pdb=" SG CYS K 76 " - pdb=" SG CYS K 248 " distance=2.03 Simple disulfide: pdb=" SG CYS L 58 " - pdb=" SG CYS L 265 " distance=2.03 Simple disulfide: pdb=" SG CYS L 76 " - pdb=" SG CYS L 248 " distance=2.03 Simple disulfide: pdb=" SG CYS M 58 " - pdb=" SG CYS M 265 " distance=2.03 Simple disulfide: pdb=" SG CYS M 76 " - pdb=" SG CYS M 248 " distance=2.03 Simple disulfide: pdb=" SG CYS N 58 " - pdb=" SG CYS N 265 " distance=2.03 Simple disulfide: pdb=" SG CYS N 76 " - pdb=" SG CYS N 248 " distance=2.03 Simple disulfide: pdb=" SG CYS O 58 " - pdb=" SG CYS O 265 " distance=2.03 Simple disulfide: pdb=" SG CYS O 76 " - pdb=" SG CYS O 248 " distance=2.03 Simple disulfide: pdb=" SG CYS P 58 " - pdb=" SG CYS P 265 " distance=2.03 Simple disulfide: pdb=" SG CYS P 76 " - pdb=" SG CYS P 248 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 19.70 Conformation dependent library (CDL) restraints added in 8.5 seconds 11392 Ramachandran restraints generated. 5696 Oldfield, 0 Emsley, 5696 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 11136 Finding SS restraints... Secondary structure from input PDB file: 240 helices and 16 sheets defined 66.9% alpha, 4.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 3.77 Creating SS restraints... Processing helix chain 'A' and resid 12 through 21 removed outlier: 4.031A pdb=" N VAL A 18 " --> pdb=" O LEU A 14 " (cutoff:3.500A) Processing helix chain 'A' and resid 29 through 48 removed outlier: 3.865A pdb=" N ARG A 33 " --> pdb=" O ARG A 29 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LEU A 47 " --> pdb=" O SER A 43 " (cutoff:3.500A) Processing helix chain 'A' and resid 68 through 79 removed outlier: 4.431A pdb=" N GLN A 74 " --> pdb=" O ASN A 70 " (cutoff:3.500A) Processing helix chain 'A' and resid 94 through 99 Processing helix chain 'A' and resid 107 through 133 removed outlier: 3.752A pdb=" N ALA A 113 " --> pdb=" O PRO A 109 " (cutoff:3.500A) Proline residue: A 122 - end of helix Processing helix chain 'A' and resid 137 through 154 removed outlier: 3.887A pdb=" N ASP A 153 " --> pdb=" O SER A 149 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N LYS A 154 " --> pdb=" O GLU A 150 " (cutoff:3.500A) Processing helix chain 'A' and resid 160 through 183 Proline residue: A 169 - end of helix removed outlier: 3.757A pdb=" N TYR A 172 " --> pdb=" O ARG A 168 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N LYS A 182 " --> pdb=" O ARG A 178 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N LYS A 183 " --> pdb=" O LEU A 179 " (cutoff:3.500A) Processing helix chain 'A' and resid 187 through 212 Processing helix chain 'A' and resid 222 through 231 Processing helix chain 'A' and resid 236 through 240 Processing helix chain 'A' and resid 268 through 303 removed outlier: 3.891A pdb=" N TYR A 272 " --> pdb=" O THR A 268 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N GLU A 274 " --> pdb=" O ASN A 270 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N ILE A 278 " --> pdb=" O GLU A 274 " (cutoff:3.500A) removed outlier: 4.399A pdb=" N PHE A 279 " --> pdb=" O LYS A 275 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N VAL A 293 " --> pdb=" O VAL A 289 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N ASN A 294 " --> pdb=" O VAL A 290 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N CYS A 295 " --> pdb=" O SER A 291 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N TRP A 298 " --> pdb=" O ASN A 294 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N ILE A 299 " --> pdb=" O CYS A 295 " (cutoff:3.500A) Processing helix chain 'A' and resid 309 through 316 Processing helix chain 'A' and resid 327 through 335 Processing helix chain 'A' and resid 336 through 349 removed outlier: 3.791A pdb=" N ASP A 343 " --> pdb=" O LEU A 339 " (cutoff:3.500A) Processing helix chain 'A' and resid 350 through 365 removed outlier: 4.325A pdb=" N ALA A 354 " --> pdb=" O GLY A 350 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N SER A 355 " --> pdb=" O ASP A 351 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N TYR A 356 " --> pdb=" O ILE A 352 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ASN A 363 " --> pdb=" O ILE A 359 " (cutoff:3.500A) Processing helix chain 'B' and resid 12 through 21 removed outlier: 4.032A pdb=" N VAL B 18 " --> pdb=" O LEU B 14 " (cutoff:3.500A) Processing helix chain 'B' and resid 29 through 48 removed outlier: 3.865A pdb=" N ARG B 33 " --> pdb=" O ARG B 29 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N LEU B 47 " --> pdb=" O SER B 43 " (cutoff:3.500A) Processing helix chain 'B' and resid 68 through 79 removed outlier: 4.430A pdb=" N GLN B 74 " --> pdb=" O ASN B 70 " (cutoff:3.500A) Processing helix chain 'B' and resid 94 through 99 Processing helix chain 'B' and resid 107 through 133 removed outlier: 3.752A pdb=" N ALA B 113 " --> pdb=" O PRO B 109 " (cutoff:3.500A) Proline residue: B 122 - end of helix Processing helix chain 'B' and resid 137 through 154 removed outlier: 3.888A pdb=" N ASP B 153 " --> pdb=" O SER B 149 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N LYS B 154 " --> pdb=" O GLU B 150 " (cutoff:3.500A) Processing helix chain 'B' and resid 160 through 183 Proline residue: B 169 - end of helix removed outlier: 3.757A pdb=" N TYR B 172 " --> pdb=" O ARG B 168 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N LYS B 182 " --> pdb=" O ARG B 178 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N LYS B 183 " --> pdb=" O LEU B 179 " (cutoff:3.500A) Processing helix chain 'B' and resid 187 through 212 Processing helix chain 'B' and resid 222 through 231 Processing helix chain 'B' and resid 236 through 240 Processing helix chain 'B' and resid 268 through 303 removed outlier: 3.890A pdb=" N TYR B 272 " --> pdb=" O THR B 268 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N GLU B 274 " --> pdb=" O ASN B 270 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N ILE B 278 " --> pdb=" O GLU B 274 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N PHE B 279 " --> pdb=" O LYS B 275 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N VAL B 293 " --> pdb=" O VAL B 289 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N ASN B 294 " --> pdb=" O VAL B 290 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N CYS B 295 " --> pdb=" O SER B 291 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N TRP B 298 " --> pdb=" O ASN B 294 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N ILE B 299 " --> pdb=" O CYS B 295 " (cutoff:3.500A) Processing helix chain 'B' and resid 309 through 316 Processing helix chain 'B' and resid 327 through 335 Processing helix chain 'B' and resid 336 through 349 removed outlier: 3.791A pdb=" N ASP B 343 " --> pdb=" O LEU B 339 " (cutoff:3.500A) Processing helix chain 'B' and resid 350 through 365 removed outlier: 4.325A pdb=" N ALA B 354 " --> pdb=" O GLY B 350 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N SER B 355 " --> pdb=" O ASP B 351 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N TYR B 356 " --> pdb=" O ILE B 352 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N ASN B 363 " --> pdb=" O ILE B 359 " (cutoff:3.500A) Processing helix chain 'C' and resid 12 through 21 removed outlier: 4.031A pdb=" N VAL C 18 " --> pdb=" O LEU C 14 " (cutoff:3.500A) Processing helix chain 'C' and resid 29 through 48 removed outlier: 3.864A pdb=" N ARG C 33 " --> pdb=" O ARG C 29 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LEU C 47 " --> pdb=" O SER C 43 " (cutoff:3.500A) Processing helix chain 'C' and resid 68 through 79 removed outlier: 4.431A pdb=" N GLN C 74 " --> pdb=" O ASN C 70 " (cutoff:3.500A) Processing helix chain 'C' and resid 94 through 99 Processing helix chain 'C' and resid 107 through 133 removed outlier: 3.751A pdb=" N ALA C 113 " --> pdb=" O PRO C 109 " (cutoff:3.500A) Proline residue: C 122 - end of helix Processing helix chain 'C' and resid 137 through 154 removed outlier: 3.887A pdb=" N ASP C 153 " --> pdb=" O SER C 149 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N LYS C 154 " --> pdb=" O GLU C 150 " (cutoff:3.500A) Processing helix chain 'C' and resid 160 through 183 Proline residue: C 169 - end of helix removed outlier: 3.756A pdb=" N TYR C 172 " --> pdb=" O ARG C 168 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N LYS C 182 " --> pdb=" O ARG C 178 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N LYS C 183 " --> pdb=" O LEU C 179 " (cutoff:3.500A) Processing helix chain 'C' and resid 187 through 212 Processing helix chain 'C' and resid 222 through 231 Processing helix chain 'C' and resid 236 through 240 Processing helix chain 'C' and resid 268 through 303 removed outlier: 3.890A pdb=" N TYR C 272 " --> pdb=" O THR C 268 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLU C 274 " --> pdb=" O ASN C 270 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N ILE C 278 " --> pdb=" O GLU C 274 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N PHE C 279 " --> pdb=" O LYS C 275 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N VAL C 293 " --> pdb=" O VAL C 289 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N ASN C 294 " --> pdb=" O VAL C 290 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N CYS C 295 " --> pdb=" O SER C 291 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N TRP C 298 " --> pdb=" O ASN C 294 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N ILE C 299 " --> pdb=" O CYS C 295 " (cutoff:3.500A) Processing helix chain 'C' and resid 309 through 316 Processing helix chain 'C' and resid 327 through 335 Processing helix chain 'C' and resid 336 through 349 removed outlier: 3.790A pdb=" N ASP C 343 " --> pdb=" O LEU C 339 " (cutoff:3.500A) Processing helix chain 'C' and resid 350 through 365 removed outlier: 4.326A pdb=" N ALA C 354 " --> pdb=" O GLY C 350 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N SER C 355 " --> pdb=" O ASP C 351 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N TYR C 356 " --> pdb=" O ILE C 352 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ASN C 363 " --> pdb=" O ILE C 359 " (cutoff:3.500A) Processing helix chain 'D' and resid 12 through 21 removed outlier: 4.031A pdb=" N VAL D 18 " --> pdb=" O LEU D 14 " (cutoff:3.500A) Processing helix chain 'D' and resid 29 through 48 removed outlier: 3.865A pdb=" N ARG D 33 " --> pdb=" O ARG D 29 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N LEU D 47 " --> pdb=" O SER D 43 " (cutoff:3.500A) Processing helix chain 'D' and resid 68 through 79 removed outlier: 4.430A pdb=" N GLN D 74 " --> pdb=" O ASN D 70 " (cutoff:3.500A) Processing helix chain 'D' and resid 94 through 99 Processing helix chain 'D' and resid 107 through 133 removed outlier: 3.751A pdb=" N ALA D 113 " --> pdb=" O PRO D 109 " (cutoff:3.500A) Proline residue: D 122 - end of helix Processing helix chain 'D' and resid 137 through 154 removed outlier: 3.888A pdb=" N ASP D 153 " --> pdb=" O SER D 149 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N LYS D 154 " --> pdb=" O GLU D 150 " (cutoff:3.500A) Processing helix chain 'D' and resid 160 through 183 Proline residue: D 169 - end of helix removed outlier: 3.757A pdb=" N TYR D 172 " --> pdb=" O ARG D 168 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N LYS D 182 " --> pdb=" O ARG D 178 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N LYS D 183 " --> pdb=" O LEU D 179 " (cutoff:3.500A) Processing helix chain 'D' and resid 187 through 212 Processing helix chain 'D' and resid 222 through 231 Processing helix chain 'D' and resid 236 through 240 Processing helix chain 'D' and resid 268 through 303 removed outlier: 3.891A pdb=" N TYR D 272 " --> pdb=" O THR D 268 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N GLU D 274 " --> pdb=" O ASN D 270 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N ILE D 278 " --> pdb=" O GLU D 274 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N PHE D 279 " --> pdb=" O LYS D 275 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N VAL D 293 " --> pdb=" O VAL D 289 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N ASN D 294 " --> pdb=" O VAL D 290 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N CYS D 295 " --> pdb=" O SER D 291 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N TRP D 298 " --> pdb=" O ASN D 294 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N ILE D 299 " --> pdb=" O CYS D 295 " (cutoff:3.500A) Processing helix chain 'D' and resid 309 through 316 Processing helix chain 'D' and resid 327 through 335 Processing helix chain 'D' and resid 336 through 349 removed outlier: 3.791A pdb=" N ASP D 343 " --> pdb=" O LEU D 339 " (cutoff:3.500A) Processing helix chain 'D' and resid 350 through 365 removed outlier: 4.325A pdb=" N ALA D 354 " --> pdb=" O GLY D 350 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N SER D 355 " --> pdb=" O ASP D 351 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N TYR D 356 " --> pdb=" O ILE D 352 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ASN D 363 " --> pdb=" O ILE D 359 " (cutoff:3.500A) Processing helix chain 'E' and resid 12 through 21 removed outlier: 4.031A pdb=" N VAL E 18 " --> pdb=" O LEU E 14 " (cutoff:3.500A) Processing helix chain 'E' and resid 29 through 48 removed outlier: 3.865A pdb=" N ARG E 33 " --> pdb=" O ARG E 29 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LEU E 47 " --> pdb=" O SER E 43 " (cutoff:3.500A) Processing helix chain 'E' and resid 68 through 79 removed outlier: 4.431A pdb=" N GLN E 74 " --> pdb=" O ASN E 70 " (cutoff:3.500A) Processing helix chain 'E' and resid 94 through 99 Processing helix chain 'E' and resid 107 through 133 removed outlier: 3.752A pdb=" N ALA E 113 " --> pdb=" O PRO E 109 " (cutoff:3.500A) Proline residue: E 122 - end of helix Processing helix chain 'E' and resid 137 through 154 removed outlier: 3.887A pdb=" N ASP E 153 " --> pdb=" O SER E 149 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N LYS E 154 " --> pdb=" O GLU E 150 " (cutoff:3.500A) Processing helix chain 'E' and resid 160 through 183 Proline residue: E 169 - end of helix removed outlier: 3.756A pdb=" N TYR E 172 " --> pdb=" O ARG E 168 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N LYS E 182 " --> pdb=" O ARG E 178 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N LYS E 183 " --> pdb=" O LEU E 179 " (cutoff:3.500A) Processing helix chain 'E' and resid 187 through 212 Processing helix chain 'E' and resid 222 through 231 Processing helix chain 'E' and resid 236 through 240 Processing helix chain 'E' and resid 268 through 303 removed outlier: 3.891A pdb=" N TYR E 272 " --> pdb=" O THR E 268 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLU E 274 " --> pdb=" O ASN E 270 " (cutoff:3.500A) removed outlier: 5.388A pdb=" N ILE E 278 " --> pdb=" O GLU E 274 " (cutoff:3.500A) removed outlier: 4.399A pdb=" N PHE E 279 " --> pdb=" O LYS E 275 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N VAL E 293 " --> pdb=" O VAL E 289 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N ASN E 294 " --> pdb=" O VAL E 290 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N CYS E 295 " --> pdb=" O SER E 291 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N TRP E 298 " --> pdb=" O ASN E 294 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N ILE E 299 " --> pdb=" O CYS E 295 " (cutoff:3.500A) Processing helix chain 'E' and resid 309 through 316 Processing helix chain 'E' and resid 327 through 335 Processing helix chain 'E' and resid 336 through 349 removed outlier: 3.791A pdb=" N ASP E 343 " --> pdb=" O LEU E 339 " (cutoff:3.500A) Processing helix chain 'E' and resid 350 through 365 removed outlier: 4.325A pdb=" N ALA E 354 " --> pdb=" O GLY E 350 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N SER E 355 " --> pdb=" O ASP E 351 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N TYR E 356 " --> pdb=" O ILE E 352 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ASN E 363 " --> pdb=" O ILE E 359 " (cutoff:3.500A) Processing helix chain 'F' and resid 12 through 21 removed outlier: 4.032A pdb=" N VAL F 18 " --> pdb=" O LEU F 14 " (cutoff:3.500A) Processing helix chain 'F' and resid 29 through 48 removed outlier: 3.865A pdb=" N ARG F 33 " --> pdb=" O ARG F 29 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N LEU F 47 " --> pdb=" O SER F 43 " (cutoff:3.500A) Processing helix chain 'F' and resid 68 through 79 removed outlier: 4.431A pdb=" N GLN F 74 " --> pdb=" O ASN F 70 " (cutoff:3.500A) Processing helix chain 'F' and resid 94 through 99 Processing helix chain 'F' and resid 107 through 133 removed outlier: 3.752A pdb=" N ALA F 113 " --> pdb=" O PRO F 109 " (cutoff:3.500A) Proline residue: F 122 - end of helix Processing helix chain 'F' and resid 137 through 154 removed outlier: 3.888A pdb=" N ASP F 153 " --> pdb=" O SER F 149 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N LYS F 154 " --> pdb=" O GLU F 150 " (cutoff:3.500A) Processing helix chain 'F' and resid 160 through 183 Proline residue: F 169 - end of helix removed outlier: 3.757A pdb=" N TYR F 172 " --> pdb=" O ARG F 168 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N LYS F 182 " --> pdb=" O ARG F 178 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N LYS F 183 " --> pdb=" O LEU F 179 " (cutoff:3.500A) Processing helix chain 'F' and resid 187 through 212 Processing helix chain 'F' and resid 222 through 231 Processing helix chain 'F' and resid 236 through 240 Processing helix chain 'F' and resid 268 through 303 removed outlier: 3.890A pdb=" N TYR F 272 " --> pdb=" O THR F 268 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLU F 274 " --> pdb=" O ASN F 270 " (cutoff:3.500A) removed outlier: 5.388A pdb=" N ILE F 278 " --> pdb=" O GLU F 274 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N PHE F 279 " --> pdb=" O LYS F 275 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N VAL F 293 " --> pdb=" O VAL F 289 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N ASN F 294 " --> pdb=" O VAL F 290 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N CYS F 295 " --> pdb=" O SER F 291 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N TRP F 298 " --> pdb=" O ASN F 294 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N ILE F 299 " --> pdb=" O CYS F 295 " (cutoff:3.500A) Processing helix chain 'F' and resid 309 through 316 Processing helix chain 'F' and resid 327 through 335 Processing helix chain 'F' and resid 336 through 349 removed outlier: 3.790A pdb=" N ASP F 343 " --> pdb=" O LEU F 339 " (cutoff:3.500A) Processing helix chain 'F' and resid 350 through 365 removed outlier: 4.326A pdb=" N ALA F 354 " --> pdb=" O GLY F 350 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N SER F 355 " --> pdb=" O ASP F 351 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N TYR F 356 " --> pdb=" O ILE F 352 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ASN F 363 " --> pdb=" O ILE F 359 " (cutoff:3.500A) Processing helix chain 'G' and resid 12 through 21 removed outlier: 4.032A pdb=" N VAL G 18 " --> pdb=" O LEU G 14 " (cutoff:3.500A) Processing helix chain 'G' and resid 29 through 48 removed outlier: 3.865A pdb=" N ARG G 33 " --> pdb=" O ARG G 29 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LEU G 47 " --> pdb=" O SER G 43 " (cutoff:3.500A) Processing helix chain 'G' and resid 68 through 79 removed outlier: 4.430A pdb=" N GLN G 74 " --> pdb=" O ASN G 70 " (cutoff:3.500A) Processing helix chain 'G' and resid 94 through 99 Processing helix chain 'G' and resid 107 through 133 removed outlier: 3.752A pdb=" N ALA G 113 " --> pdb=" O PRO G 109 " (cutoff:3.500A) Proline residue: G 122 - end of helix Processing helix chain 'G' and resid 137 through 154 removed outlier: 3.886A pdb=" N ASP G 153 " --> pdb=" O SER G 149 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N LYS G 154 " --> pdb=" O GLU G 150 " (cutoff:3.500A) Processing helix chain 'G' and resid 160 through 183 Proline residue: G 169 - end of helix removed outlier: 3.756A pdb=" N TYR G 172 " --> pdb=" O ARG G 168 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N LYS G 182 " --> pdb=" O ARG G 178 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N LYS G 183 " --> pdb=" O LEU G 179 " (cutoff:3.500A) Processing helix chain 'G' and resid 187 through 212 Processing helix chain 'G' and resid 222 through 231 Processing helix chain 'G' and resid 236 through 240 Processing helix chain 'G' and resid 268 through 303 removed outlier: 3.891A pdb=" N TYR G 272 " --> pdb=" O THR G 268 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N GLU G 274 " --> pdb=" O ASN G 270 " (cutoff:3.500A) removed outlier: 5.388A pdb=" N ILE G 278 " --> pdb=" O GLU G 274 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N PHE G 279 " --> pdb=" O LYS G 275 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N VAL G 293 " --> pdb=" O VAL G 289 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N ASN G 294 " --> pdb=" O VAL G 290 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N CYS G 295 " --> pdb=" O SER G 291 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N TRP G 298 " --> pdb=" O ASN G 294 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N ILE G 299 " --> pdb=" O CYS G 295 " (cutoff:3.500A) Processing helix chain 'G' and resid 309 through 316 Processing helix chain 'G' and resid 327 through 335 Processing helix chain 'G' and resid 336 through 349 removed outlier: 3.791A pdb=" N ASP G 343 " --> pdb=" O LEU G 339 " (cutoff:3.500A) Processing helix chain 'G' and resid 350 through 365 removed outlier: 4.325A pdb=" N ALA G 354 " --> pdb=" O GLY G 350 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N SER G 355 " --> pdb=" O ASP G 351 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N TYR G 356 " --> pdb=" O ILE G 352 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ASN G 363 " --> pdb=" O ILE G 359 " (cutoff:3.500A) Processing helix chain 'H' and resid 12 through 21 removed outlier: 4.031A pdb=" N VAL H 18 " --> pdb=" O LEU H 14 " (cutoff:3.500A) Processing helix chain 'H' and resid 29 through 48 removed outlier: 3.866A pdb=" N ARG H 33 " --> pdb=" O ARG H 29 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N LEU H 47 " --> pdb=" O SER H 43 " (cutoff:3.500A) Processing helix chain 'H' and resid 68 through 79 removed outlier: 4.431A pdb=" N GLN H 74 " --> pdb=" O ASN H 70 " (cutoff:3.500A) Processing helix chain 'H' and resid 94 through 99 Processing helix chain 'H' and resid 107 through 133 removed outlier: 3.751A pdb=" N ALA H 113 " --> pdb=" O PRO H 109 " (cutoff:3.500A) Proline residue: H 122 - end of helix Processing helix chain 'H' and resid 137 through 154 removed outlier: 3.887A pdb=" N ASP H 153 " --> pdb=" O SER H 149 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N LYS H 154 " --> pdb=" O GLU H 150 " (cutoff:3.500A) Processing helix chain 'H' and resid 160 through 183 Proline residue: H 169 - end of helix removed outlier: 3.757A pdb=" N TYR H 172 " --> pdb=" O ARG H 168 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N LYS H 182 " --> pdb=" O ARG H 178 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N LYS H 183 " --> pdb=" O LEU H 179 " (cutoff:3.500A) Processing helix chain 'H' and resid 187 through 212 Processing helix chain 'H' and resid 222 through 231 Processing helix chain 'H' and resid 236 through 240 Processing helix chain 'H' and resid 268 through 303 removed outlier: 3.891A pdb=" N TYR H 272 " --> pdb=" O THR H 268 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLU H 274 " --> pdb=" O ASN H 270 " (cutoff:3.500A) removed outlier: 5.388A pdb=" N ILE H 278 " --> pdb=" O GLU H 274 " (cutoff:3.500A) removed outlier: 4.399A pdb=" N PHE H 279 " --> pdb=" O LYS H 275 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N VAL H 293 " --> pdb=" O VAL H 289 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N ASN H 294 " --> pdb=" O VAL H 290 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N CYS H 295 " --> pdb=" O SER H 291 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N TRP H 298 " --> pdb=" O ASN H 294 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N ILE H 299 " --> pdb=" O CYS H 295 " (cutoff:3.500A) Processing helix chain 'H' and resid 309 through 316 Processing helix chain 'H' and resid 327 through 335 Processing helix chain 'H' and resid 336 through 349 removed outlier: 3.790A pdb=" N ASP H 343 " --> pdb=" O LEU H 339 " (cutoff:3.500A) Processing helix chain 'H' and resid 350 through 365 removed outlier: 4.326A pdb=" N ALA H 354 " --> pdb=" O GLY H 350 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N SER H 355 " --> pdb=" O ASP H 351 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N TYR H 356 " --> pdb=" O ILE H 352 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ASN H 363 " --> pdb=" O ILE H 359 " (cutoff:3.500A) Processing helix chain 'I' and resid 12 through 21 removed outlier: 4.031A pdb=" N VAL I 18 " --> pdb=" O LEU I 14 " (cutoff:3.500A) Processing helix chain 'I' and resid 29 through 48 removed outlier: 3.864A pdb=" N ARG I 33 " --> pdb=" O ARG I 29 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N LEU I 47 " --> pdb=" O SER I 43 " (cutoff:3.500A) Processing helix chain 'I' and resid 68 through 79 removed outlier: 4.431A pdb=" N GLN I 74 " --> pdb=" O ASN I 70 " (cutoff:3.500A) Processing helix chain 'I' and resid 94 through 99 Processing helix chain 'I' and resid 107 through 133 removed outlier: 3.753A pdb=" N ALA I 113 " --> pdb=" O PRO I 109 " (cutoff:3.500A) Proline residue: I 122 - end of helix Processing helix chain 'I' and resid 137 through 154 removed outlier: 3.888A pdb=" N ASP I 153 " --> pdb=" O SER I 149 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N LYS I 154 " --> pdb=" O GLU I 150 " (cutoff:3.500A) Processing helix chain 'I' and resid 160 through 183 Proline residue: I 169 - end of helix removed outlier: 3.757A pdb=" N TYR I 172 " --> pdb=" O ARG I 168 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N LYS I 182 " --> pdb=" O ARG I 178 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N LYS I 183 " --> pdb=" O LEU I 179 " (cutoff:3.500A) Processing helix chain 'I' and resid 187 through 212 Processing helix chain 'I' and resid 222 through 231 Processing helix chain 'I' and resid 236 through 240 Processing helix chain 'I' and resid 268 through 303 removed outlier: 3.890A pdb=" N TYR I 272 " --> pdb=" O THR I 268 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLU I 274 " --> pdb=" O ASN I 270 " (cutoff:3.500A) removed outlier: 5.388A pdb=" N ILE I 278 " --> pdb=" O GLU I 274 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N PHE I 279 " --> pdb=" O LYS I 275 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N VAL I 293 " --> pdb=" O VAL I 289 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N ASN I 294 " --> pdb=" O VAL I 290 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N CYS I 295 " --> pdb=" O SER I 291 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N TRP I 298 " --> pdb=" O ASN I 294 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N ILE I 299 " --> pdb=" O CYS I 295 " (cutoff:3.500A) Processing helix chain 'I' and resid 309 through 316 Processing helix chain 'I' and resid 327 through 335 Processing helix chain 'I' and resid 336 through 349 removed outlier: 3.791A pdb=" N ASP I 343 " --> pdb=" O LEU I 339 " (cutoff:3.500A) Processing helix chain 'I' and resid 350 through 365 removed outlier: 4.326A pdb=" N ALA I 354 " --> pdb=" O GLY I 350 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N SER I 355 " --> pdb=" O ASP I 351 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N TYR I 356 " --> pdb=" O ILE I 352 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ASN I 363 " --> pdb=" O ILE I 359 " (cutoff:3.500A) Processing helix chain 'J' and resid 12 through 21 removed outlier: 4.032A pdb=" N VAL J 18 " --> pdb=" O LEU J 14 " (cutoff:3.500A) Processing helix chain 'J' and resid 29 through 48 removed outlier: 3.865A pdb=" N ARG J 33 " --> pdb=" O ARG J 29 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N LEU J 47 " --> pdb=" O SER J 43 " (cutoff:3.500A) Processing helix chain 'J' and resid 68 through 79 removed outlier: 4.431A pdb=" N GLN J 74 " --> pdb=" O ASN J 70 " (cutoff:3.500A) Processing helix chain 'J' and resid 94 through 99 Processing helix chain 'J' and resid 107 through 133 removed outlier: 3.752A pdb=" N ALA J 113 " --> pdb=" O PRO J 109 " (cutoff:3.500A) Proline residue: J 122 - end of helix Processing helix chain 'J' and resid 137 through 154 removed outlier: 3.887A pdb=" N ASP J 153 " --> pdb=" O SER J 149 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N LYS J 154 " --> pdb=" O GLU J 150 " (cutoff:3.500A) Processing helix chain 'J' and resid 160 through 183 Proline residue: J 169 - end of helix removed outlier: 3.757A pdb=" N TYR J 172 " --> pdb=" O ARG J 168 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N LYS J 182 " --> pdb=" O ARG J 178 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N LYS J 183 " --> pdb=" O LEU J 179 " (cutoff:3.500A) Processing helix chain 'J' and resid 187 through 212 Processing helix chain 'J' and resid 222 through 231 Processing helix chain 'J' and resid 236 through 240 Processing helix chain 'J' and resid 268 through 303 removed outlier: 3.891A pdb=" N TYR J 272 " --> pdb=" O THR J 268 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N GLU J 274 " --> pdb=" O ASN J 270 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N ILE J 278 " --> pdb=" O GLU J 274 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N PHE J 279 " --> pdb=" O LYS J 275 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N VAL J 293 " --> pdb=" O VAL J 289 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N ASN J 294 " --> pdb=" O VAL J 290 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N CYS J 295 " --> pdb=" O SER J 291 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N TRP J 298 " --> pdb=" O ASN J 294 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N ILE J 299 " --> pdb=" O CYS J 295 " (cutoff:3.500A) Processing helix chain 'J' and resid 309 through 316 Processing helix chain 'J' and resid 327 through 335 Processing helix chain 'J' and resid 336 through 349 removed outlier: 3.789A pdb=" N ASP J 343 " --> pdb=" O LEU J 339 " (cutoff:3.500A) Processing helix chain 'J' and resid 350 through 365 removed outlier: 4.325A pdb=" N ALA J 354 " --> pdb=" O GLY J 350 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N SER J 355 " --> pdb=" O ASP J 351 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N TYR J 356 " --> pdb=" O ILE J 352 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ASN J 363 " --> pdb=" O ILE J 359 " (cutoff:3.500A) Processing helix chain 'K' and resid 12 through 21 removed outlier: 4.032A pdb=" N VAL K 18 " --> pdb=" O LEU K 14 " (cutoff:3.500A) Processing helix chain 'K' and resid 29 through 48 removed outlier: 3.864A pdb=" N ARG K 33 " --> pdb=" O ARG K 29 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LEU K 47 " --> pdb=" O SER K 43 " (cutoff:3.500A) Processing helix chain 'K' and resid 68 through 79 removed outlier: 4.430A pdb=" N GLN K 74 " --> pdb=" O ASN K 70 " (cutoff:3.500A) Processing helix chain 'K' and resid 94 through 99 Processing helix chain 'K' and resid 107 through 133 removed outlier: 3.752A pdb=" N ALA K 113 " --> pdb=" O PRO K 109 " (cutoff:3.500A) Proline residue: K 122 - end of helix Processing helix chain 'K' and resid 137 through 154 removed outlier: 3.887A pdb=" N ASP K 153 " --> pdb=" O SER K 149 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N LYS K 154 " --> pdb=" O GLU K 150 " (cutoff:3.500A) Processing helix chain 'K' and resid 160 through 183 Proline residue: K 169 - end of helix removed outlier: 3.757A pdb=" N TYR K 172 " --> pdb=" O ARG K 168 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N LYS K 182 " --> pdb=" O ARG K 178 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N LYS K 183 " --> pdb=" O LEU K 179 " (cutoff:3.500A) Processing helix chain 'K' and resid 187 through 212 Processing helix chain 'K' and resid 222 through 231 Processing helix chain 'K' and resid 236 through 240 Processing helix chain 'K' and resid 268 through 303 removed outlier: 3.890A pdb=" N TYR K 272 " --> pdb=" O THR K 268 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLU K 274 " --> pdb=" O ASN K 270 " (cutoff:3.500A) removed outlier: 5.388A pdb=" N ILE K 278 " --> pdb=" O GLU K 274 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N PHE K 279 " --> pdb=" O LYS K 275 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N VAL K 293 " --> pdb=" O VAL K 289 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N ASN K 294 " --> pdb=" O VAL K 290 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N CYS K 295 " --> pdb=" O SER K 291 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N TRP K 298 " --> pdb=" O ASN K 294 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N ILE K 299 " --> pdb=" O CYS K 295 " (cutoff:3.500A) Processing helix chain 'K' and resid 309 through 316 Processing helix chain 'K' and resid 327 through 335 Processing helix chain 'K' and resid 336 through 349 removed outlier: 3.791A pdb=" N ASP K 343 " --> pdb=" O LEU K 339 " (cutoff:3.500A) Processing helix chain 'K' and resid 350 through 365 removed outlier: 4.325A pdb=" N ALA K 354 " --> pdb=" O GLY K 350 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N SER K 355 " --> pdb=" O ASP K 351 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N TYR K 356 " --> pdb=" O ILE K 352 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N ASN K 363 " --> pdb=" O ILE K 359 " (cutoff:3.500A) Processing helix chain 'L' and resid 12 through 21 removed outlier: 4.031A pdb=" N VAL L 18 " --> pdb=" O LEU L 14 " (cutoff:3.500A) Processing helix chain 'L' and resid 29 through 48 removed outlier: 3.865A pdb=" N ARG L 33 " --> pdb=" O ARG L 29 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N LEU L 47 " --> pdb=" O SER L 43 " (cutoff:3.500A) Processing helix chain 'L' and resid 68 through 79 removed outlier: 4.431A pdb=" N GLN L 74 " --> pdb=" O ASN L 70 " (cutoff:3.500A) Processing helix chain 'L' and resid 94 through 99 Processing helix chain 'L' and resid 107 through 133 removed outlier: 3.752A pdb=" N ALA L 113 " --> pdb=" O PRO L 109 " (cutoff:3.500A) Proline residue: L 122 - end of helix Processing helix chain 'L' and resid 137 through 154 removed outlier: 3.888A pdb=" N ASP L 153 " --> pdb=" O SER L 149 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N LYS L 154 " --> pdb=" O GLU L 150 " (cutoff:3.500A) Processing helix chain 'L' and resid 160 through 183 Proline residue: L 169 - end of helix removed outlier: 3.757A pdb=" N TYR L 172 " --> pdb=" O ARG L 168 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N LYS L 182 " --> pdb=" O ARG L 178 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N LYS L 183 " --> pdb=" O LEU L 179 " (cutoff:3.500A) Processing helix chain 'L' and resid 187 through 212 Processing helix chain 'L' and resid 222 through 231 Processing helix chain 'L' and resid 236 through 240 Processing helix chain 'L' and resid 268 through 303 removed outlier: 3.891A pdb=" N TYR L 272 " --> pdb=" O THR L 268 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLU L 274 " --> pdb=" O ASN L 270 " (cutoff:3.500A) removed outlier: 5.388A pdb=" N ILE L 278 " --> pdb=" O GLU L 274 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N PHE L 279 " --> pdb=" O LYS L 275 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N VAL L 293 " --> pdb=" O VAL L 289 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N ASN L 294 " --> pdb=" O VAL L 290 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N CYS L 295 " --> pdb=" O SER L 291 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N TRP L 298 " --> pdb=" O ASN L 294 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N ILE L 299 " --> pdb=" O CYS L 295 " (cutoff:3.500A) Processing helix chain 'L' and resid 309 through 316 Processing helix chain 'L' and resid 327 through 335 Processing helix chain 'L' and resid 336 through 349 removed outlier: 3.791A pdb=" N ASP L 343 " --> pdb=" O LEU L 339 " (cutoff:3.500A) Processing helix chain 'L' and resid 350 through 365 removed outlier: 4.326A pdb=" N ALA L 354 " --> pdb=" O GLY L 350 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N SER L 355 " --> pdb=" O ASP L 351 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N TYR L 356 " --> pdb=" O ILE L 352 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N ASN L 363 " --> pdb=" O ILE L 359 " (cutoff:3.500A) Processing helix chain 'M' and resid 12 through 21 removed outlier: 4.032A pdb=" N VAL M 18 " --> pdb=" O LEU M 14 " (cutoff:3.500A) Processing helix chain 'M' and resid 29 through 48 removed outlier: 3.865A pdb=" N ARG M 33 " --> pdb=" O ARG M 29 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LEU M 47 " --> pdb=" O SER M 43 " (cutoff:3.500A) Processing helix chain 'M' and resid 68 through 79 removed outlier: 4.431A pdb=" N GLN M 74 " --> pdb=" O ASN M 70 " (cutoff:3.500A) Processing helix chain 'M' and resid 94 through 99 Processing helix chain 'M' and resid 107 through 133 removed outlier: 3.752A pdb=" N ALA M 113 " --> pdb=" O PRO M 109 " (cutoff:3.500A) Proline residue: M 122 - end of helix Processing helix chain 'M' and resid 137 through 154 removed outlier: 3.887A pdb=" N ASP M 153 " --> pdb=" O SER M 149 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N LYS M 154 " --> pdb=" O GLU M 150 " (cutoff:3.500A) Processing helix chain 'M' and resid 160 through 183 Proline residue: M 169 - end of helix removed outlier: 3.756A pdb=" N TYR M 172 " --> pdb=" O ARG M 168 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N LYS M 182 " --> pdb=" O ARG M 178 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N LYS M 183 " --> pdb=" O LEU M 179 " (cutoff:3.500A) Processing helix chain 'M' and resid 187 through 212 Processing helix chain 'M' and resid 222 through 231 Processing helix chain 'M' and resid 236 through 240 Processing helix chain 'M' and resid 268 through 303 removed outlier: 3.891A pdb=" N TYR M 272 " --> pdb=" O THR M 268 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N GLU M 274 " --> pdb=" O ASN M 270 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N ILE M 278 " --> pdb=" O GLU M 274 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N PHE M 279 " --> pdb=" O LYS M 275 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N VAL M 293 " --> pdb=" O VAL M 289 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N ASN M 294 " --> pdb=" O VAL M 290 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N CYS M 295 " --> pdb=" O SER M 291 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N TRP M 298 " --> pdb=" O ASN M 294 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N ILE M 299 " --> pdb=" O CYS M 295 " (cutoff:3.500A) Processing helix chain 'M' and resid 309 through 316 Processing helix chain 'M' and resid 327 through 335 Processing helix chain 'M' and resid 336 through 349 removed outlier: 3.790A pdb=" N ASP M 343 " --> pdb=" O LEU M 339 " (cutoff:3.500A) Processing helix chain 'M' and resid 350 through 365 removed outlier: 4.325A pdb=" N ALA M 354 " --> pdb=" O GLY M 350 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N SER M 355 " --> pdb=" O ASP M 351 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N TYR M 356 " --> pdb=" O ILE M 352 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ASN M 363 " --> pdb=" O ILE M 359 " (cutoff:3.500A) Processing helix chain 'N' and resid 12 through 21 removed outlier: 4.032A pdb=" N VAL N 18 " --> pdb=" O LEU N 14 " (cutoff:3.500A) Processing helix chain 'N' and resid 29 through 48 removed outlier: 3.864A pdb=" N ARG N 33 " --> pdb=" O ARG N 29 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N LEU N 47 " --> pdb=" O SER N 43 " (cutoff:3.500A) Processing helix chain 'N' and resid 68 through 79 removed outlier: 4.431A pdb=" N GLN N 74 " --> pdb=" O ASN N 70 " (cutoff:3.500A) Processing helix chain 'N' and resid 94 through 99 Processing helix chain 'N' and resid 107 through 133 removed outlier: 3.753A pdb=" N ALA N 113 " --> pdb=" O PRO N 109 " (cutoff:3.500A) Proline residue: N 122 - end of helix Processing helix chain 'N' and resid 137 through 154 removed outlier: 3.888A pdb=" N ASP N 153 " --> pdb=" O SER N 149 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N LYS N 154 " --> pdb=" O GLU N 150 " (cutoff:3.500A) Processing helix chain 'N' and resid 160 through 183 Proline residue: N 169 - end of helix removed outlier: 3.757A pdb=" N TYR N 172 " --> pdb=" O ARG N 168 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N LYS N 182 " --> pdb=" O ARG N 178 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N LYS N 183 " --> pdb=" O LEU N 179 " (cutoff:3.500A) Processing helix chain 'N' and resid 187 through 212 Processing helix chain 'N' and resid 222 through 231 Processing helix chain 'N' and resid 236 through 240 Processing helix chain 'N' and resid 268 through 303 removed outlier: 3.890A pdb=" N TYR N 272 " --> pdb=" O THR N 268 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLU N 274 " --> pdb=" O ASN N 270 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N ILE N 278 " --> pdb=" O GLU N 274 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N PHE N 279 " --> pdb=" O LYS N 275 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N VAL N 293 " --> pdb=" O VAL N 289 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N ASN N 294 " --> pdb=" O VAL N 290 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N CYS N 295 " --> pdb=" O SER N 291 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N TRP N 298 " --> pdb=" O ASN N 294 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N ILE N 299 " --> pdb=" O CYS N 295 " (cutoff:3.500A) Processing helix chain 'N' and resid 309 through 316 Processing helix chain 'N' and resid 327 through 335 Processing helix chain 'N' and resid 336 through 349 removed outlier: 3.791A pdb=" N ASP N 343 " --> pdb=" O LEU N 339 " (cutoff:3.500A) Processing helix chain 'N' and resid 350 through 365 removed outlier: 4.325A pdb=" N ALA N 354 " --> pdb=" O GLY N 350 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N SER N 355 " --> pdb=" O ASP N 351 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N TYR N 356 " --> pdb=" O ILE N 352 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N ASN N 363 " --> pdb=" O ILE N 359 " (cutoff:3.500A) Processing helix chain 'O' and resid 12 through 21 removed outlier: 4.032A pdb=" N VAL O 18 " --> pdb=" O LEU O 14 " (cutoff:3.500A) Processing helix chain 'O' and resid 29 through 48 removed outlier: 3.865A pdb=" N ARG O 33 " --> pdb=" O ARG O 29 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LEU O 47 " --> pdb=" O SER O 43 " (cutoff:3.500A) Processing helix chain 'O' and resid 68 through 79 removed outlier: 4.431A pdb=" N GLN O 74 " --> pdb=" O ASN O 70 " (cutoff:3.500A) Processing helix chain 'O' and resid 94 through 99 Processing helix chain 'O' and resid 107 through 133 removed outlier: 3.753A pdb=" N ALA O 113 " --> pdb=" O PRO O 109 " (cutoff:3.500A) Proline residue: O 122 - end of helix Processing helix chain 'O' and resid 137 through 154 removed outlier: 3.887A pdb=" N ASP O 153 " --> pdb=" O SER O 149 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N LYS O 154 " --> pdb=" O GLU O 150 " (cutoff:3.500A) Processing helix chain 'O' and resid 160 through 183 Proline residue: O 169 - end of helix removed outlier: 3.757A pdb=" N TYR O 172 " --> pdb=" O ARG O 168 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N LYS O 182 " --> pdb=" O ARG O 178 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N LYS O 183 " --> pdb=" O LEU O 179 " (cutoff:3.500A) Processing helix chain 'O' and resid 187 through 212 Processing helix chain 'O' and resid 222 through 231 Processing helix chain 'O' and resid 236 through 240 Processing helix chain 'O' and resid 268 through 303 removed outlier: 3.890A pdb=" N TYR O 272 " --> pdb=" O THR O 268 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLU O 274 " --> pdb=" O ASN O 270 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N ILE O 278 " --> pdb=" O GLU O 274 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N PHE O 279 " --> pdb=" O LYS O 275 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N VAL O 293 " --> pdb=" O VAL O 289 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N ASN O 294 " --> pdb=" O VAL O 290 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N CYS O 295 " --> pdb=" O SER O 291 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N TRP O 298 " --> pdb=" O ASN O 294 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N ILE O 299 " --> pdb=" O CYS O 295 " (cutoff:3.500A) Processing helix chain 'O' and resid 309 through 316 Processing helix chain 'O' and resid 327 through 335 Processing helix chain 'O' and resid 336 through 349 removed outlier: 3.790A pdb=" N ASP O 343 " --> pdb=" O LEU O 339 " (cutoff:3.500A) Processing helix chain 'O' and resid 350 through 365 removed outlier: 4.325A pdb=" N ALA O 354 " --> pdb=" O GLY O 350 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N SER O 355 " --> pdb=" O ASP O 351 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N TYR O 356 " --> pdb=" O ILE O 352 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ASN O 363 " --> pdb=" O ILE O 359 " (cutoff:3.500A) Processing helix chain 'P' and resid 12 through 21 removed outlier: 4.032A pdb=" N VAL P 18 " --> pdb=" O LEU P 14 " (cutoff:3.500A) Processing helix chain 'P' and resid 29 through 48 removed outlier: 3.865A pdb=" N ARG P 33 " --> pdb=" O ARG P 29 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LEU P 47 " --> pdb=" O SER P 43 " (cutoff:3.500A) Processing helix chain 'P' and resid 68 through 79 removed outlier: 4.431A pdb=" N GLN P 74 " --> pdb=" O ASN P 70 " (cutoff:3.500A) Processing helix chain 'P' and resid 94 through 99 Processing helix chain 'P' and resid 107 through 133 removed outlier: 3.752A pdb=" N ALA P 113 " --> pdb=" O PRO P 109 " (cutoff:3.500A) Proline residue: P 122 - end of helix Processing helix chain 'P' and resid 137 through 154 removed outlier: 3.887A pdb=" N ASP P 153 " --> pdb=" O SER P 149 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N LYS P 154 " --> pdb=" O GLU P 150 " (cutoff:3.500A) Processing helix chain 'P' and resid 160 through 183 Proline residue: P 169 - end of helix removed outlier: 3.757A pdb=" N TYR P 172 " --> pdb=" O ARG P 168 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N LYS P 182 " --> pdb=" O ARG P 178 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N LYS P 183 " --> pdb=" O LEU P 179 " (cutoff:3.500A) Processing helix chain 'P' and resid 187 through 212 Processing helix chain 'P' and resid 222 through 231 Processing helix chain 'P' and resid 236 through 240 Processing helix chain 'P' and resid 268 through 303 removed outlier: 3.891A pdb=" N TYR P 272 " --> pdb=" O THR P 268 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLU P 274 " --> pdb=" O ASN P 270 " (cutoff:3.500A) removed outlier: 5.388A pdb=" N ILE P 278 " --> pdb=" O GLU P 274 " (cutoff:3.500A) removed outlier: 4.399A pdb=" N PHE P 279 " --> pdb=" O LYS P 275 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N VAL P 293 " --> pdb=" O VAL P 289 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N ASN P 294 " --> pdb=" O VAL P 290 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N CYS P 295 " --> pdb=" O SER P 291 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N TRP P 298 " --> pdb=" O ASN P 294 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N ILE P 299 " --> pdb=" O CYS P 295 " (cutoff:3.500A) Processing helix chain 'P' and resid 309 through 316 Processing helix chain 'P' and resid 327 through 335 Processing helix chain 'P' and resid 336 through 349 removed outlier: 3.791A pdb=" N ASP P 343 " --> pdb=" O LEU P 339 " (cutoff:3.500A) Processing helix chain 'P' and resid 350 through 365 removed outlier: 4.326A pdb=" N ALA P 354 " --> pdb=" O GLY P 350 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N SER P 355 " --> pdb=" O ASP P 351 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N TYR P 356 " --> pdb=" O ILE P 352 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ASN P 363 " --> pdb=" O ILE P 359 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 56 through 58 removed outlier: 3.539A pdb=" N THR A 57 " --> pdb=" O VAL A 266 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'B' and resid 56 through 58 removed outlier: 3.540A pdb=" N THR B 57 " --> pdb=" O VAL B 266 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'C' and resid 56 through 58 removed outlier: 3.539A pdb=" N THR C 57 " --> pdb=" O VAL C 266 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'D' and resid 56 through 58 removed outlier: 3.540A pdb=" N THR D 57 " --> pdb=" O VAL D 266 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'E' and resid 56 through 58 removed outlier: 3.539A pdb=" N THR E 57 " --> pdb=" O VAL E 266 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'F' and resid 56 through 58 removed outlier: 3.540A pdb=" N THR F 57 " --> pdb=" O VAL F 266 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'G' and resid 56 through 58 removed outlier: 3.539A pdb=" N THR G 57 " --> pdb=" O VAL G 266 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'H' and resid 56 through 58 removed outlier: 3.539A pdb=" N THR H 57 " --> pdb=" O VAL H 266 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'I' and resid 56 through 58 removed outlier: 3.539A pdb=" N THR I 57 " --> pdb=" O VAL I 266 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'J' and resid 56 through 58 removed outlier: 3.539A pdb=" N THR J 57 " --> pdb=" O VAL J 266 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'K' and resid 56 through 58 removed outlier: 3.539A pdb=" N THR K 57 " --> pdb=" O VAL K 266 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'L' and resid 56 through 58 removed outlier: 3.540A pdb=" N THR L 57 " --> pdb=" O VAL L 266 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'M' and resid 56 through 58 removed outlier: 3.539A pdb=" N THR M 57 " --> pdb=" O VAL M 266 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'N' and resid 56 through 58 removed outlier: 3.539A pdb=" N THR N 57 " --> pdb=" O VAL N 266 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'O' and resid 56 through 58 removed outlier: 3.540A pdb=" N THR O 57 " --> pdb=" O VAL O 266 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'P' and resid 56 through 58 removed outlier: 3.538A pdb=" N THR P 57 " --> pdb=" O VAL P 266 " (cutoff:3.500A) 2544 hydrogen bonds defined for protein. 7536 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: 15.27 Time building geometry restraints manager: 21.30 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 12641 1.33 - 1.45: 10654 1.45 - 1.57: 25249 1.57 - 1.68: 0 1.68 - 1.80: 272 Bond restraints: 48816 Sorted by residual: bond pdb=" CB TRP D 222 " pdb=" CG TRP D 222 " ideal model delta sigma weight residual 1.498 1.407 0.091 3.10e-02 1.04e+03 8.70e+00 bond pdb=" CB TRP B 222 " pdb=" CG TRP B 222 " ideal model delta sigma weight residual 1.498 1.407 0.091 3.10e-02 1.04e+03 8.70e+00 bond pdb=" CB TRP K 222 " pdb=" CG TRP K 222 " ideal model delta sigma weight residual 1.498 1.407 0.091 3.10e-02 1.04e+03 8.65e+00 bond pdb=" CB TRP N 222 " pdb=" CG TRP N 222 " ideal model delta sigma weight residual 1.498 1.407 0.091 3.10e-02 1.04e+03 8.59e+00 bond pdb=" CB TRP P 222 " pdb=" CG TRP P 222 " ideal model delta sigma weight residual 1.498 1.407 0.091 3.10e-02 1.04e+03 8.59e+00 ... (remaining 48811 not shown) Histogram of bond angle deviations from ideal: 98.73 - 105.80: 944 105.80 - 112.87: 26033 112.87 - 119.93: 17859 119.93 - 127.00: 20844 127.00 - 134.06: 800 Bond angle restraints: 66480 Sorted by residual: angle pdb=" N LEU L 86 " pdb=" CA LEU L 86 " pdb=" C LEU L 86 " ideal model delta sigma weight residual 107.41 122.04 -14.63 2.02e+00 2.45e-01 5.25e+01 angle pdb=" N LEU J 86 " pdb=" CA LEU J 86 " pdb=" C LEU J 86 " ideal model delta sigma weight residual 107.41 122.04 -14.63 2.02e+00 2.45e-01 5.25e+01 angle pdb=" N LEU N 86 " pdb=" CA LEU N 86 " pdb=" C LEU N 86 " ideal model delta sigma weight residual 107.41 122.04 -14.63 2.02e+00 2.45e-01 5.25e+01 angle pdb=" N LEU I 86 " pdb=" CA LEU I 86 " pdb=" C LEU I 86 " ideal model delta sigma weight residual 107.41 122.04 -14.63 2.02e+00 2.45e-01 5.25e+01 angle pdb=" N LEU M 86 " pdb=" CA LEU M 86 " pdb=" C LEU M 86 " ideal model delta sigma weight residual 107.41 122.04 -14.63 2.02e+00 2.45e-01 5.25e+01 ... (remaining 66475 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.00: 26192 17.00 - 34.00: 1664 34.00 - 50.99: 304 50.99 - 67.99: 48 67.99 - 84.99: 112 Dihedral angle restraints: 28320 sinusoidal: 11152 harmonic: 17168 Sorted by residual: dihedral pdb=" CA LEU G 86 " pdb=" C LEU G 86 " pdb=" N ASP G 87 " pdb=" CA ASP G 87 " ideal model delta harmonic sigma weight residual 180.00 107.10 72.90 0 5.00e+00 4.00e-02 2.13e+02 dihedral pdb=" CA LEU A 86 " pdb=" C LEU A 86 " pdb=" N ASP A 87 " pdb=" CA ASP A 87 " ideal model delta harmonic sigma weight residual 180.00 107.10 72.90 0 5.00e+00 4.00e-02 2.13e+02 dihedral pdb=" CA LEU P 86 " pdb=" C LEU P 86 " pdb=" N ASP P 87 " pdb=" CA ASP P 87 " ideal model delta harmonic sigma weight residual 180.00 107.13 72.87 0 5.00e+00 4.00e-02 2.12e+02 ... (remaining 28317 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.044: 3974 0.044 - 0.087: 1968 0.087 - 0.131: 927 0.131 - 0.174: 395 0.174 - 0.218: 64 Chirality restraints: 7328 Sorted by residual: chirality pdb=" CA GLN F 88 " pdb=" N GLN F 88 " pdb=" C GLN F 88 " pdb=" CB GLN F 88 " both_signs ideal model delta sigma weight residual False 2.51 2.29 0.22 2.00e-01 2.50e+01 1.18e+00 chirality pdb=" CA GLN B 88 " pdb=" N GLN B 88 " pdb=" C GLN B 88 " pdb=" CB GLN B 88 " both_signs ideal model delta sigma weight residual False 2.51 2.30 0.22 2.00e-01 2.50e+01 1.16e+00 chirality pdb=" CA GLN K 88 " pdb=" N GLN K 88 " pdb=" C GLN K 88 " pdb=" CB GLN K 88 " both_signs ideal model delta sigma weight residual False 2.51 2.30 0.22 2.00e-01 2.50e+01 1.16e+00 ... (remaining 7325 not shown) Planarity restraints: 8240 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB PHE J 242 " -0.032 2.00e-02 2.50e+03 1.99e-02 6.95e+00 pdb=" CG PHE J 242 " 0.032 2.00e-02 2.50e+03 pdb=" CD1 PHE J 242 " 0.016 2.00e-02 2.50e+03 pdb=" CD2 PHE J 242 " 0.014 2.00e-02 2.50e+03 pdb=" CE1 PHE J 242 " -0.011 2.00e-02 2.50e+03 pdb=" CE2 PHE J 242 " -0.010 2.00e-02 2.50e+03 pdb=" CZ PHE J 242 " -0.009 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB PHE B 242 " 0.032 2.00e-02 2.50e+03 1.99e-02 6.94e+00 pdb=" CG PHE B 242 " -0.032 2.00e-02 2.50e+03 pdb=" CD1 PHE B 242 " -0.016 2.00e-02 2.50e+03 pdb=" CD2 PHE B 242 " -0.014 2.00e-02 2.50e+03 pdb=" CE1 PHE B 242 " 0.011 2.00e-02 2.50e+03 pdb=" CE2 PHE B 242 " 0.010 2.00e-02 2.50e+03 pdb=" CZ PHE B 242 " 0.009 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB PHE O 242 " -0.032 2.00e-02 2.50e+03 1.99e-02 6.91e+00 pdb=" CG PHE O 242 " 0.031 2.00e-02 2.50e+03 pdb=" CD1 PHE O 242 " 0.016 2.00e-02 2.50e+03 pdb=" CD2 PHE O 242 " 0.014 2.00e-02 2.50e+03 pdb=" CE1 PHE O 242 " -0.012 2.00e-02 2.50e+03 pdb=" CE2 PHE O 242 " -0.010 2.00e-02 2.50e+03 pdb=" CZ PHE O 242 " -0.008 2.00e-02 2.50e+03 ... (remaining 8237 not shown) Histogram of nonbonded interaction distances: 1.97 - 2.55: 745 2.55 - 3.14: 49346 3.14 - 3.73: 72887 3.73 - 4.31: 99436 4.31 - 4.90: 155414 Nonbonded interactions: 377828 Sorted by model distance: nonbonded pdb=" O PRO J 243 " pdb=" ND2 ASN J 270 " model vdw 1.968 2.520 nonbonded pdb=" O PRO M 243 " pdb=" ND2 ASN M 270 " model vdw 1.968 2.520 nonbonded pdb=" O PRO A 243 " pdb=" ND2 ASN A 270 " model vdw 1.968 2.520 nonbonded pdb=" O PRO L 243 " pdb=" ND2 ASN L 270 " model vdw 1.969 2.520 nonbonded pdb=" O PRO H 243 " pdb=" ND2 ASN H 270 " model vdw 1.969 2.520 ... (remaining 377823 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.370 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.030 Extract box with map and model: 4.980 Check model and map are aligned: 0.630 Set scattering table: 0.370 Process input model: 117.130 Find NCS groups from input model: 3.230 Set up NCS constraints: 0.360 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:3.080 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 130.190 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7413 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 : 0.014 0.091 48816 Z= 0.913 Angle : 1.358 16.846 66480 Z= 0.717 Chirality : 0.066 0.218 7328 Planarity : 0.007 0.049 8240 Dihedral : 13.160 84.990 17088 Min Nonbonded Distance : 1.968 Molprobity Statistics. All-atom Clashscore : 31.49 Ramachandran Plot: Outliers : 1.40 % Allowed : 12.94 % Favored : 85.66 % Rotamer: Outliers : 0.94 % Allowed : 3.75 % Favored : 95.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 2.31 % 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: -6.24 (0.07), residues: 5696 helix: -4.32 (0.04), residues: 3264 sheet: -4.13 (0.16), residues: 368 loop : -3.45 (0.12), residues: 2064 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.004 TRP O 198 HIS 0.014 0.005 HIS D 241 PHE 0.032 0.005 PHE J 242 TYR 0.033 0.004 TYR D 75 ARG 0.012 0.001 ARG G 33 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11392 Ramachandran restraints generated. 5696 Oldfield, 0 Emsley, 5696 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11392 Ramachandran restraints generated. 5696 Oldfield, 0 Emsley, 5696 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2674 residues out of total 5120 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 48 poor density : 2626 time to evaluate : 5.233 Fit side-chains TARDY: cannot create tardy model for: "ASP A 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP B 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP C 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP D 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP E 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP F 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP G 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP H 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP I 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP J 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP K 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP L 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP M 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP N 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP O 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP P 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 67 GLN cc_start: 0.8083 (mp10) cc_final: 0.7599 (tm-30) REVERT: A 75 TYR cc_start: 0.8285 (t80) cc_final: 0.7767 (t80) REVERT: A 121 ILE cc_start: 0.8323 (mt) cc_final: 0.7998 (mt) REVERT: A 123 ARG cc_start: 0.8264 (mtp85) cc_final: 0.7467 (mtm180) REVERT: A 175 ASP cc_start: 0.9473 (t0) cc_final: 0.9053 (t0) REVERT: A 179 LEU cc_start: 0.8560 (mp) cc_final: 0.8348 (mp) REVERT: A 186 ARG cc_start: 0.8521 (mtt-85) cc_final: 0.7864 (mtt90) REVERT: A 191 PHE cc_start: 0.8614 (m-80) cc_final: 0.8384 (m-80) REVERT: A 237 GLN cc_start: 0.9100 (pm20) cc_final: 0.8750 (pm20) REVERT: A 252 ARG cc_start: 0.7404 (mtt180) cc_final: 0.6643 (mtt90) REVERT: A 265 CYS cc_start: 0.5547 (m) cc_final: 0.4817 (m) REVERT: A 274 GLU cc_start: 0.7188 (OUTLIER) cc_final: 0.5666 (mp0) REVERT: A 329 GLN cc_start: 0.7256 (tt0) cc_final: 0.6942 (pp30) REVERT: A 341 ILE cc_start: 0.8900 (pp) cc_final: 0.8475 (pp) REVERT: A 345 MET cc_start: 0.8983 (mmt) cc_final: 0.8742 (mmt) REVERT: A 347 LEU cc_start: 0.8903 (tt) cc_final: 0.8626 (tt) REVERT: A 348 ASN cc_start: 0.7684 (m-40) cc_final: 0.7219 (m-40) REVERT: A 365 CYS cc_start: 0.6323 (t) cc_final: 0.5541 (t) REVERT: B 47 LEU cc_start: 0.7946 (pp) cc_final: 0.7456 (pp) REVERT: B 89 GLN cc_start: 0.7190 (tp-100) cc_final: 0.6743 (tp-100) REVERT: B 95 GLU cc_start: 0.8520 (tp30) cc_final: 0.8144 (tp30) REVERT: B 96 GLU cc_start: 0.8583 (tp30) cc_final: 0.8283 (tp30) REVERT: B 99 LYS cc_start: 0.8017 (ttmt) cc_final: 0.7571 (ttmt) REVERT: B 121 ILE cc_start: 0.8429 (mt) cc_final: 0.8135 (mt) REVERT: B 123 ARG cc_start: 0.8360 (mtp85) cc_final: 0.7629 (mtm-85) REVERT: B 143 TYR cc_start: 0.9610 (t80) cc_final: 0.9232 (t80) REVERT: B 183 LYS cc_start: 0.7877 (ttpt) cc_final: 0.7666 (tppt) REVERT: B 186 ARG cc_start: 0.8433 (mtt-85) cc_final: 0.7973 (mmt90) REVERT: B 188 MET cc_start: 0.8877 (ptm) cc_final: 0.8636 (ppp) REVERT: B 259 GLN cc_start: 0.4819 (tp-100) cc_final: 0.4213 (tt0) REVERT: B 295 CYS cc_start: 0.8876 (t) cc_final: 0.8657 (t) REVERT: B 311 THR cc_start: 0.8872 (p) cc_final: 0.8539 (t) REVERT: B 315 TYR cc_start: 0.8385 (m-80) cc_final: 0.8033 (m-80) REVERT: B 341 ILE cc_start: 0.8809 (pp) cc_final: 0.8304 (pp) REVERT: B 345 MET cc_start: 0.9081 (mmt) cc_final: 0.8331 (mmt) REVERT: B 347 LEU cc_start: 0.8914 (tt) cc_final: 0.8646 (tt) REVERT: B 348 ASN cc_start: 0.7485 (m-40) cc_final: 0.6974 (m-40) REVERT: B 365 CYS cc_start: 0.6094 (t) cc_final: 0.5457 (t) REVERT: C 67 GLN cc_start: 0.8084 (mp10) cc_final: 0.7604 (tm-30) REVERT: C 75 TYR cc_start: 0.8289 (t80) cc_final: 0.7748 (t80) REVERT: C 95 GLU cc_start: 0.8537 (tp30) cc_final: 0.8335 (tp30) REVERT: C 121 ILE cc_start: 0.8324 (mt) cc_final: 0.8000 (mt) REVERT: C 123 ARG cc_start: 0.8231 (mtp85) cc_final: 0.7400 (mtm180) REVERT: C 175 ASP cc_start: 0.9476 (t0) cc_final: 0.9057 (t0) REVERT: C 186 ARG cc_start: 0.8573 (mtt-85) cc_final: 0.8270 (mtt90) REVERT: C 191 PHE cc_start: 0.8543 (m-80) cc_final: 0.8303 (m-80) REVERT: C 237 GLN cc_start: 0.9036 (pm20) cc_final: 0.8682 (pm20) REVERT: C 248 CYS cc_start: 0.7841 (t) cc_final: 0.7464 (m) REVERT: C 252 ARG cc_start: 0.7398 (mtt180) cc_final: 0.6647 (mtt90) REVERT: C 274 GLU cc_start: 0.7188 (OUTLIER) cc_final: 0.5664 (mp0) REVERT: C 329 GLN cc_start: 0.7260 (tt0) cc_final: 0.6946 (pp30) REVERT: C 341 ILE cc_start: 0.8822 (pp) cc_final: 0.8373 (pp) REVERT: C 345 MET cc_start: 0.8994 (mmt) cc_final: 0.8663 (mmt) REVERT: C 347 LEU cc_start: 0.8908 (tt) cc_final: 0.8635 (tt) REVERT: C 348 ASN cc_start: 0.7708 (m-40) cc_final: 0.7336 (m-40) REVERT: C 365 CYS cc_start: 0.6354 (t) cc_final: 0.5551 (t) REVERT: D 47 LEU cc_start: 0.7948 (pp) cc_final: 0.7461 (pp) REVERT: D 89 GLN cc_start: 0.7169 (tp-100) cc_final: 0.6729 (tp-100) REVERT: D 95 GLU cc_start: 0.8535 (tp30) cc_final: 0.8229 (tp30) REVERT: D 121 ILE cc_start: 0.8425 (mt) cc_final: 0.8129 (mt) REVERT: D 123 ARG cc_start: 0.8355 (mtp85) cc_final: 0.7628 (mtm-85) REVERT: D 143 TYR cc_start: 0.9610 (t80) cc_final: 0.9233 (t80) REVERT: D 183 LYS cc_start: 0.7894 (ttpt) cc_final: 0.7682 (tppt) REVERT: D 186 ARG cc_start: 0.8432 (mtt-85) cc_final: 0.7972 (mmt90) REVERT: D 188 MET cc_start: 0.8874 (ptm) cc_final: 0.8634 (ppp) REVERT: D 259 GLN cc_start: 0.4826 (tp-100) cc_final: 0.4211 (tt0) REVERT: D 295 CYS cc_start: 0.8874 (t) cc_final: 0.8652 (t) REVERT: D 311 THR cc_start: 0.8871 (p) cc_final: 0.8533 (t) REVERT: D 315 TYR cc_start: 0.8435 (m-80) cc_final: 0.8077 (m-80) REVERT: D 341 ILE cc_start: 0.8809 (pp) cc_final: 0.8358 (pp) REVERT: D 345 MET cc_start: 0.9076 (mmt) cc_final: 0.8328 (mmt) REVERT: D 347 LEU cc_start: 0.8914 (tt) cc_final: 0.8647 (tt) REVERT: D 348 ASN cc_start: 0.7523 (m-40) cc_final: 0.7016 (m-40) REVERT: D 365 CYS cc_start: 0.6112 (t) cc_final: 0.5467 (t) REVERT: E 67 GLN cc_start: 0.8078 (mp10) cc_final: 0.7603 (tm-30) REVERT: E 75 TYR cc_start: 0.8289 (t80) cc_final: 0.7755 (t80) REVERT: E 95 GLU cc_start: 0.8540 (tp30) cc_final: 0.8339 (tp30) REVERT: E 121 ILE cc_start: 0.8321 (mt) cc_final: 0.7996 (mt) REVERT: E 123 ARG cc_start: 0.8251 (mtp85) cc_final: 0.7433 (mtm180) REVERT: E 175 ASP cc_start: 0.9475 (t0) cc_final: 0.9053 (t0) REVERT: E 186 ARG cc_start: 0.8574 (mtt-85) cc_final: 0.7919 (mtt90) REVERT: E 191 PHE cc_start: 0.8543 (m-80) cc_final: 0.8312 (m-80) REVERT: E 227 LEU cc_start: 0.8893 (mt) cc_final: 0.8671 (mp) REVERT: E 237 GLN cc_start: 0.9064 (pm20) cc_final: 0.8793 (pm20) REVERT: E 242 PHE cc_start: 0.7541 (t80) cc_final: 0.7178 (t80) REVERT: E 248 CYS cc_start: 0.7834 (t) cc_final: 0.7464 (m) REVERT: E 252 ARG cc_start: 0.7400 (mtt180) cc_final: 0.6646 (mtt90) REVERT: E 274 GLU cc_start: 0.7192 (OUTLIER) cc_final: 0.5659 (mp0) REVERT: E 329 GLN cc_start: 0.7258 (tt0) cc_final: 0.6949 (pp30) REVERT: E 341 ILE cc_start: 0.8822 (pp) cc_final: 0.8390 (pp) REVERT: E 345 MET cc_start: 0.8974 (mmt) cc_final: 0.8720 (mmt) REVERT: E 347 LEU cc_start: 0.8907 (tt) cc_final: 0.8635 (tt) REVERT: E 348 ASN cc_start: 0.7707 (m-40) cc_final: 0.7213 (m-40) REVERT: E 365 CYS cc_start: 0.6358 (t) cc_final: 0.5568 (t) REVERT: F 47 LEU cc_start: 0.7941 (pp) cc_final: 0.7452 (pp) REVERT: F 89 GLN cc_start: 0.7168 (tp-100) cc_final: 0.6725 (tp-100) REVERT: F 95 GLU cc_start: 0.8520 (tp30) cc_final: 0.8143 (tp30) REVERT: F 96 GLU cc_start: 0.8581 (tp30) cc_final: 0.8281 (tp30) REVERT: F 99 LYS cc_start: 0.8055 (ttmt) cc_final: 0.7646 (ttmt) REVERT: F 121 ILE cc_start: 0.8424 (mt) cc_final: 0.8130 (mt) REVERT: F 123 ARG cc_start: 0.8357 (mtp85) cc_final: 0.7629 (mtm-85) REVERT: F 143 TYR cc_start: 0.9611 (t80) cc_final: 0.9234 (t80) REVERT: F 183 LYS cc_start: 0.7898 (ttpt) cc_final: 0.7683 (tppt) REVERT: F 186 ARG cc_start: 0.8435 (mtt-85) cc_final: 0.7974 (mmt90) REVERT: F 188 MET cc_start: 0.8876 (ptm) cc_final: 0.8637 (ppp) REVERT: F 259 GLN cc_start: 0.4826 (tp-100) cc_final: 0.4187 (tt0) REVERT: F 295 CYS cc_start: 0.8882 (t) cc_final: 0.8651 (t) REVERT: F 311 THR cc_start: 0.8871 (p) cc_final: 0.8533 (t) REVERT: F 315 TYR cc_start: 0.8392 (m-80) cc_final: 0.8039 (m-80) REVERT: F 341 ILE cc_start: 0.8821 (pp) cc_final: 0.8358 (pp) REVERT: F 345 MET cc_start: 0.9077 (mmt) cc_final: 0.8335 (mmt) REVERT: F 347 LEU cc_start: 0.8913 (tt) cc_final: 0.8682 (tt) REVERT: F 348 ASN cc_start: 0.7512 (m-40) cc_final: 0.6974 (m-40) REVERT: F 365 CYS cc_start: 0.6121 (t) cc_final: 0.5473 (t) REVERT: G 67 GLN cc_start: 0.8080 (mp10) cc_final: 0.7604 (tm-30) REVERT: G 75 TYR cc_start: 0.8289 (t80) cc_final: 0.7755 (t80) REVERT: G 121 ILE cc_start: 0.8325 (mt) cc_final: 0.7999 (mt) REVERT: G 123 ARG cc_start: 0.8252 (mtp85) cc_final: 0.7406 (mtm180) REVERT: G 175 ASP cc_start: 0.9475 (t0) cc_final: 0.9056 (t0) REVERT: G 186 ARG cc_start: 0.8576 (mtt-85) cc_final: 0.7916 (mtt90) REVERT: G 191 PHE cc_start: 0.8530 (m-80) cc_final: 0.8302 (m-80) REVERT: G 237 GLN cc_start: 0.9065 (pm20) cc_final: 0.8714 (pm20) REVERT: G 248 CYS cc_start: 0.7836 (t) cc_final: 0.7460 (m) REVERT: G 252 ARG cc_start: 0.7398 (mtt180) cc_final: 0.6641 (mtt90) REVERT: G 274 GLU cc_start: 0.7192 (OUTLIER) cc_final: 0.5665 (mp0) REVERT: G 329 GLN cc_start: 0.7258 (tt0) cc_final: 0.6948 (pp30) REVERT: G 341 ILE cc_start: 0.8919 (pp) cc_final: 0.8482 (pp) REVERT: G 345 MET cc_start: 0.8991 (mmt) cc_final: 0.8663 (mmt) REVERT: G 347 LEU cc_start: 0.8878 (tt) cc_final: 0.8607 (tt) REVERT: G 348 ASN cc_start: 0.7700 (m-40) cc_final: 0.7326 (m-40) REVERT: G 365 CYS cc_start: 0.6348 (t) cc_final: 0.5569 (t) REVERT: H 47 LEU cc_start: 0.7943 (pp) cc_final: 0.7451 (pp) REVERT: H 89 GLN cc_start: 0.7163 (tp-100) cc_final: 0.6732 (tp-100) REVERT: H 95 GLU cc_start: 0.8522 (tp30) cc_final: 0.8146 (tp30) REVERT: H 96 GLU cc_start: 0.8581 (tp30) cc_final: 0.8282 (tp30) REVERT: H 99 LYS cc_start: 0.8018 (ttmt) cc_final: 0.7573 (ttmt) REVERT: H 121 ILE cc_start: 0.8429 (mt) cc_final: 0.8135 (mt) REVERT: H 123 ARG cc_start: 0.8361 (mtp85) cc_final: 0.7630 (mtm-85) REVERT: H 143 TYR cc_start: 0.9609 (t80) cc_final: 0.9289 (t80) REVERT: H 183 LYS cc_start: 0.7854 (ttpt) cc_final: 0.7639 (tppt) REVERT: H 186 ARG cc_start: 0.8434 (mtt-85) cc_final: 0.7973 (mmt90) REVERT: H 188 MET cc_start: 0.8877 (ptm) cc_final: 0.8637 (ppp) REVERT: H 259 GLN cc_start: 0.4826 (tp-100) cc_final: 0.4214 (tt0) REVERT: H 295 CYS cc_start: 0.8875 (t) cc_final: 0.8644 (t) REVERT: H 311 THR cc_start: 0.8871 (p) cc_final: 0.8536 (t) REVERT: H 315 TYR cc_start: 0.8385 (m-80) cc_final: 0.8033 (m-80) REVERT: H 341 ILE cc_start: 0.8808 (pp) cc_final: 0.8303 (pp) REVERT: H 345 MET cc_start: 0.9078 (mmt) cc_final: 0.8337 (mmt) REVERT: H 347 LEU cc_start: 0.8913 (tt) cc_final: 0.8646 (tt) REVERT: H 348 ASN cc_start: 0.7506 (m-40) cc_final: 0.6999 (m-40) REVERT: H 365 CYS cc_start: 0.6113 (t) cc_final: 0.5464 (t) REVERT: I 67 GLN cc_start: 0.8144 (mp10) cc_final: 0.7632 (tm-30) REVERT: I 75 TYR cc_start: 0.8285 (t80) cc_final: 0.7725 (t80) REVERT: I 95 GLU cc_start: 0.8534 (tp30) cc_final: 0.8330 (tp30) REVERT: I 121 ILE cc_start: 0.8288 (mt) cc_final: 0.7948 (mt) REVERT: I 123 ARG cc_start: 0.8236 (mtp85) cc_final: 0.7402 (mtm180) REVERT: I 175 ASP cc_start: 0.9462 (t0) cc_final: 0.9049 (t0) REVERT: I 186 ARG cc_start: 0.8573 (mtt-85) cc_final: 0.8086 (mtt90) REVERT: I 191 PHE cc_start: 0.8542 (m-80) cc_final: 0.8299 (m-80) REVERT: I 237 GLN cc_start: 0.9031 (pm20) cc_final: 0.8677 (pm20) REVERT: I 252 ARG cc_start: 0.7390 (mtt180) cc_final: 0.6641 (mtt90) REVERT: I 274 GLU cc_start: 0.7194 (OUTLIER) cc_final: 0.5675 (mp0) REVERT: I 329 GLN cc_start: 0.7341 (tt0) cc_final: 0.7090 (pp30) REVERT: I 341 ILE cc_start: 0.8852 (pp) cc_final: 0.8418 (pp) REVERT: I 345 MET cc_start: 0.9037 (mmt) cc_final: 0.8711 (mmt) REVERT: I 347 LEU cc_start: 0.8834 (tt) cc_final: 0.8577 (tt) REVERT: I 348 ASN cc_start: 0.7731 (m-40) cc_final: 0.7363 (m-40) REVERT: I 365 CYS cc_start: 0.6356 (t) cc_final: 0.5550 (t) REVERT: J 47 LEU cc_start: 0.7948 (pp) cc_final: 0.7461 (pp) REVERT: J 89 GLN cc_start: 0.7168 (tp-100) cc_final: 0.6734 (tp-100) REVERT: J 95 GLU cc_start: 0.8534 (tp30) cc_final: 0.8226 (tp30) REVERT: J 121 ILE cc_start: 0.8425 (mt) cc_final: 0.8133 (mt) REVERT: J 123 ARG cc_start: 0.8355 (mtp85) cc_final: 0.7627 (mtm-85) REVERT: J 143 TYR cc_start: 0.9609 (t80) cc_final: 0.9222 (t80) REVERT: J 183 LYS cc_start: 0.7897 (ttpt) cc_final: 0.7683 (tppt) REVERT: J 186 ARG cc_start: 0.8434 (mtt-85) cc_final: 0.7972 (mmt90) REVERT: J 188 MET cc_start: 0.8876 (ptm) cc_final: 0.8634 (ppp) REVERT: J 259 GLN cc_start: 0.4831 (tp-100) cc_final: 0.4221 (tt0) REVERT: J 295 CYS cc_start: 0.8872 (t) cc_final: 0.8652 (t) REVERT: J 311 THR cc_start: 0.8871 (p) cc_final: 0.8533 (t) REVERT: J 315 TYR cc_start: 0.8436 (m-80) cc_final: 0.8078 (m-80) REVERT: J 341 ILE cc_start: 0.8821 (pp) cc_final: 0.8358 (pp) REVERT: J 345 MET cc_start: 0.9076 (mmt) cc_final: 0.8329 (mmt) REVERT: J 347 LEU cc_start: 0.8915 (tt) cc_final: 0.8649 (tt) REVERT: J 348 ASN cc_start: 0.7519 (m-40) cc_final: 0.7011 (m-40) REVERT: J 365 CYS cc_start: 0.6111 (t) cc_final: 0.5473 (t) REVERT: K 75 TYR cc_start: 0.8337 (t80) cc_final: 0.7921 (t80) REVERT: K 95 GLU cc_start: 0.8554 (tp30) cc_final: 0.8341 (tp30) REVERT: K 99 LYS cc_start: 0.8432 (ttmt) cc_final: 0.8203 (ttpt) REVERT: K 117 PHE cc_start: 0.7796 (t80) cc_final: 0.7545 (t80) REVERT: K 121 ILE cc_start: 0.8267 (mt) cc_final: 0.7760 (mt) REVERT: K 123 ARG cc_start: 0.8313 (mtp85) cc_final: 0.7497 (mtm180) REVERT: K 166 GLU cc_start: 0.9500 (tt0) cc_final: 0.9265 (tp30) REVERT: K 175 ASP cc_start: 0.9466 (t0) cc_final: 0.9043 (t0) REVERT: K 179 LEU cc_start: 0.8520 (mp) cc_final: 0.8268 (mp) REVERT: K 186 ARG cc_start: 0.8543 (mtt-85) cc_final: 0.7912 (mtt90) REVERT: K 191 PHE cc_start: 0.8527 (m-80) cc_final: 0.8321 (m-80) REVERT: K 227 LEU cc_start: 0.8874 (mt) cc_final: 0.8666 (mp) REVERT: K 237 GLN cc_start: 0.9010 (pm20) cc_final: 0.8696 (pm20) REVERT: K 252 ARG cc_start: 0.7442 (mtt180) cc_final: 0.6655 (mtt90) REVERT: K 274 GLU cc_start: 0.7189 (OUTLIER) cc_final: 0.5684 (mp0) REVERT: K 329 GLN cc_start: 0.7237 (tt0) cc_final: 0.6943 (pp30) REVERT: K 341 ILE cc_start: 0.8916 (pp) cc_final: 0.8496 (pp) REVERT: K 345 MET cc_start: 0.9033 (mmt) cc_final: 0.8827 (mmt) REVERT: K 347 LEU cc_start: 0.8830 (tt) cc_final: 0.8567 (tt) REVERT: K 348 ASN cc_start: 0.7652 (m-40) cc_final: 0.7148 (m-40) REVERT: K 365 CYS cc_start: 0.6242 (t) cc_final: 0.5501 (t) REVERT: L 47 LEU cc_start: 0.7943 (pp) cc_final: 0.7454 (pp) REVERT: L 89 GLN cc_start: 0.7213 (tp-100) cc_final: 0.6760 (tp-100) REVERT: L 95 GLU cc_start: 0.8534 (tp30) cc_final: 0.8228 (tp30) REVERT: L 121 ILE cc_start: 0.8429 (mt) cc_final: 0.8135 (mt) REVERT: L 123 ARG cc_start: 0.8359 (mtp85) cc_final: 0.7630 (mtm-85) REVERT: L 143 TYR cc_start: 0.9610 (t80) cc_final: 0.9290 (t80) REVERT: L 183 LYS cc_start: 0.7872 (ttpt) cc_final: 0.7661 (tppt) REVERT: L 186 ARG cc_start: 0.8431 (mtt-85) cc_final: 0.7969 (mmt90) REVERT: L 188 MET cc_start: 0.8876 (ptm) cc_final: 0.8635 (ppp) REVERT: L 259 GLN cc_start: 0.4826 (tp-100) cc_final: 0.4215 (tt0) REVERT: L 295 CYS cc_start: 0.8874 (t) cc_final: 0.8642 (t) REVERT: L 311 THR cc_start: 0.8872 (p) cc_final: 0.8535 (t) REVERT: L 315 TYR cc_start: 0.8390 (m-80) cc_final: 0.8036 (m-80) REVERT: L 341 ILE cc_start: 0.8812 (pp) cc_final: 0.8306 (pp) REVERT: L 345 MET cc_start: 0.9079 (mmt) cc_final: 0.8335 (mmt) REVERT: L 347 LEU cc_start: 0.8913 (tt) cc_final: 0.8648 (tt) REVERT: L 348 ASN cc_start: 0.7509 (m-40) cc_final: 0.7000 (m-40) REVERT: L 365 CYS cc_start: 0.6108 (t) cc_final: 0.5460 (t) REVERT: M 67 GLN cc_start: 0.8084 (mp10) cc_final: 0.7601 (tm-30) REVERT: M 75 TYR cc_start: 0.8284 (t80) cc_final: 0.7753 (t80) REVERT: M 95 GLU cc_start: 0.8539 (tp30) cc_final: 0.8339 (tp30) REVERT: M 121 ILE cc_start: 0.8325 (mt) cc_final: 0.8001 (mt) REVERT: M 123 ARG cc_start: 0.8267 (mtp85) cc_final: 0.7469 (mtm180) REVERT: M 175 ASP cc_start: 0.9475 (t0) cc_final: 0.9054 (t0) REVERT: M 186 ARG cc_start: 0.8575 (mtt-85) cc_final: 0.7917 (mtt90) REVERT: M 191 PHE cc_start: 0.8531 (m-80) cc_final: 0.8304 (m-80) REVERT: M 227 LEU cc_start: 0.8906 (mt) cc_final: 0.8681 (mp) REVERT: M 237 GLN cc_start: 0.9066 (pm20) cc_final: 0.8714 (pm20) REVERT: M 248 CYS cc_start: 0.7838 (t) cc_final: 0.7459 (m) REVERT: M 252 ARG cc_start: 0.7397 (mtt180) cc_final: 0.6641 (mtt90) REVERT: M 274 GLU cc_start: 0.7193 (OUTLIER) cc_final: 0.5667 (mp0) REVERT: M 329 GLN cc_start: 0.7258 (tt0) cc_final: 0.6945 (pp30) REVERT: M 341 ILE cc_start: 0.8919 (pp) cc_final: 0.8482 (pp) REVERT: M 345 MET cc_start: 0.8993 (mmt) cc_final: 0.8664 (mmt) REVERT: M 347 LEU cc_start: 0.8840 (tt) cc_final: 0.8582 (tt) REVERT: M 348 ASN cc_start: 0.7702 (m-40) cc_final: 0.7330 (m-40) REVERT: M 365 CYS cc_start: 0.6348 (t) cc_final: 0.5562 (t) REVERT: N 47 LEU cc_start: 0.7940 (pp) cc_final: 0.7450 (pp) REVERT: N 89 GLN cc_start: 0.7175 (tp-100) cc_final: 0.6733 (tp-100) REVERT: N 95 GLU cc_start: 0.8518 (tp30) cc_final: 0.8140 (tp30) REVERT: N 96 GLU cc_start: 0.8579 (tp30) cc_final: 0.8279 (tp30) REVERT: N 99 LYS cc_start: 0.8016 (ttmt) cc_final: 0.7567 (ttmt) REVERT: N 121 ILE cc_start: 0.8429 (mt) cc_final: 0.8159 (mt) REVERT: N 123 ARG cc_start: 0.8360 (mtp85) cc_final: 0.7629 (mtm-85) REVERT: N 143 TYR cc_start: 0.9610 (t80) cc_final: 0.9289 (t80) REVERT: N 183 LYS cc_start: 0.7851 (ttpt) cc_final: 0.7638 (tppt) REVERT: N 186 ARG cc_start: 0.8432 (mtt-85) cc_final: 0.7972 (mmt90) REVERT: N 188 MET cc_start: 0.8877 (ptm) cc_final: 0.8637 (ppp) REVERT: N 259 GLN cc_start: 0.4827 (tp-100) cc_final: 0.4210 (tt0) REVERT: N 295 CYS cc_start: 0.8874 (t) cc_final: 0.8643 (t) REVERT: N 311 THR cc_start: 0.8873 (p) cc_final: 0.8538 (t) REVERT: N 315 TYR cc_start: 0.8387 (m-80) cc_final: 0.8034 (m-80) REVERT: N 341 ILE cc_start: 0.8809 (pp) cc_final: 0.8304 (pp) REVERT: N 345 MET cc_start: 0.9077 (mmt) cc_final: 0.8333 (mmt) REVERT: N 347 LEU cc_start: 0.8913 (tt) cc_final: 0.8686 (tt) REVERT: N 348 ASN cc_start: 0.7507 (m-40) cc_final: 0.6974 (m-40) REVERT: N 365 CYS cc_start: 0.6108 (t) cc_final: 0.5460 (t) REVERT: O 67 GLN cc_start: 0.8080 (mp10) cc_final: 0.7601 (tm-30) REVERT: O 75 TYR cc_start: 0.8288 (t80) cc_final: 0.7757 (t80) REVERT: O 95 GLU cc_start: 0.8539 (tp30) cc_final: 0.8338 (tp30) REVERT: O 121 ILE cc_start: 0.8324 (mt) cc_final: 0.8000 (mt) REVERT: O 123 ARG cc_start: 0.8264 (mtp85) cc_final: 0.7467 (mtm180) REVERT: O 175 ASP cc_start: 0.9475 (t0) cc_final: 0.9054 (t0) REVERT: O 186 ARG cc_start: 0.8578 (mtt-85) cc_final: 0.7921 (mtt90) REVERT: O 191 PHE cc_start: 0.8530 (m-80) cc_final: 0.8303 (m-80) REVERT: O 227 LEU cc_start: 0.8894 (mt) cc_final: 0.8682 (mp) REVERT: O 237 GLN cc_start: 0.9098 (pm20) cc_final: 0.8748 (pm20) REVERT: O 248 CYS cc_start: 0.7830 (t) cc_final: 0.7461 (m) REVERT: O 252 ARG cc_start: 0.7400 (mtt180) cc_final: 0.6646 (mtt90) REVERT: O 274 GLU cc_start: 0.7195 (OUTLIER) cc_final: 0.5662 (mp0) REVERT: O 329 GLN cc_start: 0.7259 (tt0) cc_final: 0.6948 (pp30) REVERT: O 341 ILE cc_start: 0.8919 (pp) cc_final: 0.8497 (pp) REVERT: O 345 MET cc_start: 0.8987 (mmt) cc_final: 0.8774 (mmt) REVERT: O 347 LEU cc_start: 0.8877 (tt) cc_final: 0.8608 (tt) REVERT: O 348 ASN cc_start: 0.7699 (m-40) cc_final: 0.7214 (m-40) REVERT: O 365 CYS cc_start: 0.6353 (t) cc_final: 0.5567 (t) REVERT: P 47 LEU cc_start: 0.7949 (pp) cc_final: 0.7460 (pp) REVERT: P 89 GLN cc_start: 0.7179 (tp-100) cc_final: 0.6742 (tp-100) REVERT: P 95 GLU cc_start: 0.8534 (tp30) cc_final: 0.8225 (tp30) REVERT: P 121 ILE cc_start: 0.8427 (mt) cc_final: 0.8134 (mt) REVERT: P 123 ARG cc_start: 0.8359 (mtp85) cc_final: 0.7630 (mtm-85) REVERT: P 143 TYR cc_start: 0.9612 (t80) cc_final: 0.9231 (t80) REVERT: P 183 LYS cc_start: 0.7871 (ttpt) cc_final: 0.7662 (tppt) REVERT: P 186 ARG cc_start: 0.8430 (mtt-85) cc_final: 0.7969 (mmt90) REVERT: P 188 MET cc_start: 0.8878 (ptm) cc_final: 0.8635 (ppp) REVERT: P 259 GLN cc_start: 0.4828 (tp-100) cc_final: 0.4225 (tt0) REVERT: P 295 CYS cc_start: 0.8875 (t) cc_final: 0.8655 (t) REVERT: P 341 ILE cc_start: 0.8811 (pp) cc_final: 0.8303 (pp) REVERT: P 345 MET cc_start: 0.9080 (mmt) cc_final: 0.8341 (mmt) REVERT: P 347 LEU cc_start: 0.8914 (tt) cc_final: 0.8646 (tt) REVERT: P 348 ASN cc_start: 0.7491 (m-40) cc_final: 0.6975 (m-40) REVERT: P 365 CYS cc_start: 0.6097 (t) cc_final: 0.5429 (t) outliers start: 48 outliers final: 24 residues processed: 2642 average time/residue: 0.6692 time to fit residues: 2830.2045 Evaluate side-chains 1855 residues out of total 5120 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 32 poor density : 1823 time to evaluate : 5.451 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 ASP Chi-restraints excluded: chain A residue 274 GLU Chi-restraints excluded: chain B residue 28 ASP Chi-restraints excluded: chain B residue 274 GLU Chi-restraints excluded: chain C residue 28 ASP Chi-restraints excluded: chain C residue 274 GLU Chi-restraints excluded: chain D residue 28 ASP Chi-restraints excluded: chain D residue 274 GLU Chi-restraints excluded: chain E residue 28 ASP Chi-restraints excluded: chain E residue 274 GLU Chi-restraints excluded: chain F residue 28 ASP Chi-restraints excluded: chain F residue 274 GLU Chi-restraints excluded: chain G residue 28 ASP Chi-restraints excluded: chain G residue 274 GLU Chi-restraints excluded: chain H residue 28 ASP Chi-restraints excluded: chain H residue 274 GLU Chi-restraints excluded: chain I residue 28 ASP Chi-restraints excluded: chain I residue 274 GLU Chi-restraints excluded: chain J residue 28 ASP Chi-restraints excluded: chain J residue 274 GLU Chi-restraints excluded: chain K residue 28 ASP Chi-restraints excluded: chain K residue 274 GLU Chi-restraints excluded: chain L residue 28 ASP Chi-restraints excluded: chain L residue 274 GLU Chi-restraints excluded: chain M residue 28 ASP Chi-restraints excluded: chain M residue 274 GLU Chi-restraints excluded: chain N residue 28 ASP Chi-restraints excluded: chain N residue 274 GLU Chi-restraints excluded: chain O residue 28 ASP Chi-restraints excluded: chain O residue 274 GLU Chi-restraints excluded: chain P residue 28 ASP Chi-restraints excluded: chain P residue 274 GLU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 576 random chunks: chunk 486 optimal weight: 5.9990 chunk 436 optimal weight: 5.9990 chunk 242 optimal weight: 1.9990 chunk 149 optimal weight: 5.9990 chunk 294 optimal weight: 4.9990 chunk 233 optimal weight: 6.9990 chunk 451 optimal weight: 5.9990 chunk 174 optimal weight: 6.9990 chunk 274 optimal weight: 7.9990 chunk 336 optimal weight: 2.9990 chunk 523 optimal weight: 3.9990 overall best weight: 3.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 241 HIS B 103 GLN B 241 HIS C 241 HIS D 103 GLN ** D 237 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 241 HIS E 241 HIS F 103 GLN F 241 HIS G 241 HIS H 103 GLN H 241 HIS I 241 HIS J 103 GLN J 241 HIS K 241 HIS L 103 GLN L 241 HIS M 241 HIS N 103 GLN N 241 HIS O 241 HIS P 103 GLN P 241 HIS Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7335 moved from start: 0.3540 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.053 48816 Z= 0.336 Angle : 0.907 9.116 66480 Z= 0.473 Chirality : 0.050 0.254 7328 Planarity : 0.006 0.051 8240 Dihedral : 9.021 49.648 6400 Min Nonbonded Distance : 2.114 Molprobity Statistics. All-atom Clashscore : 19.41 Ramachandran Plot: Outliers : 0.56 % Allowed : 9.74 % Favored : 89.69 % Rotamer: Outliers : 6.54 % Allowed : 16.62 % Favored : 76.84 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.60 % 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: -3.30 (0.10), residues: 5696 helix: -1.34 (0.08), residues: 3552 sheet: -4.17 (0.16), residues: 368 loop : -3.23 (0.14), residues: 1776 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP O 222 HIS 0.007 0.002 HIS K 247 PHE 0.027 0.003 PHE H 242 TYR 0.021 0.002 TYR J 110 ARG 0.005 0.001 ARG F 254 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11392 Ramachandran restraints generated. 5696 Oldfield, 0 Emsley, 5696 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11392 Ramachandran restraints generated. 5696 Oldfield, 0 Emsley, 5696 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2493 residues out of total 5120 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 335 poor density : 2158 time to evaluate : 5.324 Fit side-chains TARDY: cannot create tardy model for: "ASP A 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP B 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP C 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP D 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP E 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP F 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP G 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP H 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP I 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP J 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP K 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP L 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP M 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP N 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP O 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP P 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 17 ARG cc_start: 0.7337 (ttt180) cc_final: 0.6791 (tmt170) REVERT: A 29 ARG cc_start: 0.7812 (tpt-90) cc_final: 0.7471 (tpt-90) REVERT: A 41 VAL cc_start: 0.8482 (p) cc_final: 0.8261 (p) REVERT: A 75 TYR cc_start: 0.7797 (t80) cc_final: 0.7309 (t80) REVERT: A 117 PHE cc_start: 0.7790 (t80) cc_final: 0.7530 (t80) REVERT: A 121 ILE cc_start: 0.8081 (mt) cc_final: 0.7663 (mt) REVERT: A 143 TYR cc_start: 0.9494 (t80) cc_final: 0.9086 (t80) REVERT: A 166 GLU cc_start: 0.8817 (tp30) cc_final: 0.8378 (tp30) REVERT: A 244 ARG cc_start: 0.8409 (mmm-85) cc_final: 0.8066 (mtp85) REVERT: A 252 ARG cc_start: 0.7309 (mtt180) cc_final: 0.6862 (mtt90) REVERT: A 341 ILE cc_start: 0.8791 (pp) cc_final: 0.8373 (pp) REVERT: A 348 ASN cc_start: 0.7258 (m-40) cc_final: 0.6955 (m-40) REVERT: A 365 CYS cc_start: 0.6076 (t) cc_final: 0.5499 (t) REVERT: B 121 ILE cc_start: 0.8183 (mt) cc_final: 0.7927 (mt) REVERT: B 143 TYR cc_start: 0.9528 (t80) cc_final: 0.9203 (t80) REVERT: B 166 GLU cc_start: 0.8510 (tp30) cc_final: 0.7995 (tp30) REVERT: B 237 GLN cc_start: 0.9040 (pm20) cc_final: 0.8797 (pm20) REVERT: B 259 GLN cc_start: 0.4991 (tp-100) cc_final: 0.4211 (tt0) REVERT: B 341 ILE cc_start: 0.8862 (pp) cc_final: 0.8384 (pp) REVERT: B 345 MET cc_start: 0.9097 (mmt) cc_final: 0.8596 (mmt) REVERT: B 347 LEU cc_start: 0.8701 (tt) cc_final: 0.8471 (tt) REVERT: B 348 ASN cc_start: 0.7252 (m-40) cc_final: 0.6812 (m-40) REVERT: C 17 ARG cc_start: 0.7338 (ttt180) cc_final: 0.6825 (tmt170) REVERT: C 29 ARG cc_start: 0.7833 (tpt-90) cc_final: 0.7493 (tpt-90) REVERT: C 41 VAL cc_start: 0.8475 (p) cc_final: 0.8251 (p) REVERT: C 75 TYR cc_start: 0.7990 (t80) cc_final: 0.7480 (t80) REVERT: C 117 PHE cc_start: 0.7805 (t80) cc_final: 0.7531 (t80) REVERT: C 121 ILE cc_start: 0.8062 (mt) cc_final: 0.7638 (mt) REVERT: C 143 TYR cc_start: 0.9492 (t80) cc_final: 0.9088 (t80) REVERT: C 166 GLU cc_start: 0.8814 (tp30) cc_final: 0.8371 (tp30) REVERT: C 244 ARG cc_start: 0.8291 (mmm-85) cc_final: 0.8046 (mtp85) REVERT: C 247 HIS cc_start: 0.8070 (m-70) cc_final: 0.7758 (m-70) REVERT: C 252 ARG cc_start: 0.7276 (mtt180) cc_final: 0.6836 (mtt90) REVERT: C 341 ILE cc_start: 0.8799 (pp) cc_final: 0.8392 (pp) REVERT: C 348 ASN cc_start: 0.7295 (m-40) cc_final: 0.6995 (m-40) REVERT: C 365 CYS cc_start: 0.6082 (t) cc_final: 0.5478 (t) REVERT: D 121 ILE cc_start: 0.8181 (mt) cc_final: 0.7926 (mt) REVERT: D 143 TYR cc_start: 0.9526 (t80) cc_final: 0.9196 (t80) REVERT: D 166 GLU cc_start: 0.8547 (tp30) cc_final: 0.8045 (tp30) REVERT: D 242 PHE cc_start: 0.7158 (t80) cc_final: 0.6792 (t80) REVERT: D 259 GLN cc_start: 0.4999 (tp-100) cc_final: 0.4217 (tt0) REVERT: D 341 ILE cc_start: 0.8783 (pp) cc_final: 0.8298 (pp) REVERT: D 345 MET cc_start: 0.9084 (mmt) cc_final: 0.8575 (mmt) REVERT: D 347 LEU cc_start: 0.8700 (tt) cc_final: 0.8468 (tt) REVERT: D 348 ASN cc_start: 0.7263 (m-40) cc_final: 0.6820 (m-40) REVERT: E 17 ARG cc_start: 0.7339 (ttt180) cc_final: 0.6795 (tmt170) REVERT: E 29 ARG cc_start: 0.7793 (tpt-90) cc_final: 0.7459 (tpt-90) REVERT: E 41 VAL cc_start: 0.8481 (p) cc_final: 0.8257 (p) REVERT: E 75 TYR cc_start: 0.7996 (t80) cc_final: 0.7488 (t80) REVERT: E 117 PHE cc_start: 0.7798 (t80) cc_final: 0.7540 (t80) REVERT: E 121 ILE cc_start: 0.8053 (mt) cc_final: 0.7636 (mt) REVERT: E 143 TYR cc_start: 0.9464 (t80) cc_final: 0.9040 (t80) REVERT: E 166 GLU cc_start: 0.8814 (tp30) cc_final: 0.8368 (tp30) REVERT: E 247 HIS cc_start: 0.8112 (m-70) cc_final: 0.7774 (m-70) REVERT: E 252 ARG cc_start: 0.7283 (mtt180) cc_final: 0.6843 (mtt90) REVERT: E 265 CYS cc_start: 0.5430 (m) cc_final: 0.4548 (m) REVERT: E 341 ILE cc_start: 0.8801 (pp) cc_final: 0.8382 (pp) REVERT: E 348 ASN cc_start: 0.7282 (m-40) cc_final: 0.6976 (m-40) REVERT: E 365 CYS cc_start: 0.6098 (t) cc_final: 0.5499 (t) REVERT: F 121 ILE cc_start: 0.8177 (mt) cc_final: 0.7921 (mt) REVERT: F 143 TYR cc_start: 0.9527 (t80) cc_final: 0.9201 (t80) REVERT: F 166 GLU cc_start: 0.8550 (tp30) cc_final: 0.8048 (tp30) REVERT: F 237 GLN cc_start: 0.9038 (pm20) cc_final: 0.8795 (pm20) REVERT: F 242 PHE cc_start: 0.6874 (t80) cc_final: 0.6656 (t80) REVERT: F 259 GLN cc_start: 0.5009 (tp-100) cc_final: 0.4212 (tt0) REVERT: F 274 GLU cc_start: 0.7104 (OUTLIER) cc_final: 0.6747 (mp0) REVERT: F 341 ILE cc_start: 0.8779 (pp) cc_final: 0.8292 (pp) REVERT: F 345 MET cc_start: 0.9083 (mmt) cc_final: 0.8571 (mmt) REVERT: F 347 LEU cc_start: 0.8727 (tt) cc_final: 0.8460 (tt) REVERT: F 348 ASN cc_start: 0.7215 (m-40) cc_final: 0.6740 (m-40) REVERT: G 17 ARG cc_start: 0.7339 (ttt180) cc_final: 0.6793 (tmt170) REVERT: G 41 VAL cc_start: 0.8479 (p) cc_final: 0.8255 (p) REVERT: G 75 TYR cc_start: 0.7993 (t80) cc_final: 0.7487 (t80) REVERT: G 117 PHE cc_start: 0.7795 (t80) cc_final: 0.7539 (t80) REVERT: G 121 ILE cc_start: 0.8074 (mt) cc_final: 0.7652 (mt) REVERT: G 143 TYR cc_start: 0.9471 (t80) cc_final: 0.9051 (t80) REVERT: G 166 GLU cc_start: 0.8811 (tp30) cc_final: 0.8366 (tp30) REVERT: G 244 ARG cc_start: 0.8287 (mmm-85) cc_final: 0.8043 (mtp85) REVERT: G 247 HIS cc_start: 0.8088 (m-70) cc_final: 0.7780 (m-70) REVERT: G 252 ARG cc_start: 0.7280 (mtt180) cc_final: 0.6834 (mtt90) REVERT: G 341 ILE cc_start: 0.8798 (pp) cc_final: 0.8381 (pp) REVERT: G 348 ASN cc_start: 0.7274 (m-40) cc_final: 0.6972 (m-40) REVERT: G 365 CYS cc_start: 0.6096 (t) cc_final: 0.5495 (t) REVERT: H 121 ILE cc_start: 0.8180 (mt) cc_final: 0.7923 (mt) REVERT: H 143 TYR cc_start: 0.9530 (t80) cc_final: 0.9205 (t80) REVERT: H 166 GLU cc_start: 0.8514 (tp30) cc_final: 0.8002 (tp30) REVERT: H 237 GLN cc_start: 0.9040 (pm20) cc_final: 0.8796 (pm20) REVERT: H 242 PHE cc_start: 0.6876 (t80) cc_final: 0.6647 (t80) REVERT: H 259 GLN cc_start: 0.4981 (tp-100) cc_final: 0.4209 (tt0) REVERT: H 274 GLU cc_start: 0.7097 (OUTLIER) cc_final: 0.6742 (mp0) REVERT: H 341 ILE cc_start: 0.8862 (pp) cc_final: 0.8383 (pp) REVERT: H 345 MET cc_start: 0.9094 (mmt) cc_final: 0.8596 (mmt) REVERT: H 347 LEU cc_start: 0.8701 (tt) cc_final: 0.8470 (tt) REVERT: H 348 ASN cc_start: 0.7248 (m-40) cc_final: 0.6784 (m-40) REVERT: I 17 ARG cc_start: 0.7315 (ttt180) cc_final: 0.6792 (tmt170) REVERT: I 29 ARG cc_start: 0.7833 (tpt-90) cc_final: 0.7482 (tpt-90) REVERT: I 41 VAL cc_start: 0.8470 (p) cc_final: 0.8257 (p) REVERT: I 75 TYR cc_start: 0.8029 (t80) cc_final: 0.7493 (t80) REVERT: I 117 PHE cc_start: 0.7804 (t80) cc_final: 0.7530 (t80) REVERT: I 121 ILE cc_start: 0.8055 (mt) cc_final: 0.7635 (mt) REVERT: I 143 TYR cc_start: 0.9465 (t80) cc_final: 0.9045 (t80) REVERT: I 166 GLU cc_start: 0.8773 (tp30) cc_final: 0.8376 (tp30) REVERT: I 244 ARG cc_start: 0.8291 (mmm-85) cc_final: 0.8042 (mtp85) REVERT: I 247 HIS cc_start: 0.8125 (m-70) cc_final: 0.7721 (m-70) REVERT: I 252 ARG cc_start: 0.7331 (mtt180) cc_final: 0.6893 (mtt90) REVERT: I 341 ILE cc_start: 0.8804 (pp) cc_final: 0.8395 (pp) REVERT: I 348 ASN cc_start: 0.7390 (m-40) cc_final: 0.7086 (m-40) REVERT: I 365 CYS cc_start: 0.6109 (t) cc_final: 0.5489 (t) REVERT: J 121 ILE cc_start: 0.8179 (mt) cc_final: 0.7924 (mt) REVERT: J 143 TYR cc_start: 0.9507 (t80) cc_final: 0.9211 (t80) REVERT: J 166 GLU cc_start: 0.8544 (tp30) cc_final: 0.8041 (tp30) REVERT: J 237 GLN cc_start: 0.9034 (pm20) cc_final: 0.8812 (pm20) REVERT: J 259 GLN cc_start: 0.5003 (tp-100) cc_final: 0.4163 (tt0) REVERT: J 341 ILE cc_start: 0.8784 (pp) cc_final: 0.8290 (pp) REVERT: J 345 MET cc_start: 0.9086 (mmt) cc_final: 0.8570 (mmt) REVERT: J 347 LEU cc_start: 0.8704 (tt) cc_final: 0.8472 (tt) REVERT: J 348 ASN cc_start: 0.7263 (m-40) cc_final: 0.6796 (m-40) REVERT: K 17 ARG cc_start: 0.7333 (ttt180) cc_final: 0.6796 (tmt170) REVERT: K 41 VAL cc_start: 0.8382 (p) cc_final: 0.8109 (p) REVERT: K 70 ASN cc_start: 0.8739 (t0) cc_final: 0.8388 (t0) REVERT: K 75 TYR cc_start: 0.8188 (t80) cc_final: 0.7570 (t80) REVERT: K 121 ILE cc_start: 0.8122 (mt) cc_final: 0.7773 (mt) REVERT: K 143 TYR cc_start: 0.9503 (t80) cc_final: 0.9085 (t80) REVERT: K 166 GLU cc_start: 0.9376 (tt0) cc_final: 0.9107 (tp30) REVERT: K 247 HIS cc_start: 0.8053 (m-70) cc_final: 0.7661 (m-70) REVERT: K 252 ARG cc_start: 0.7305 (mtt180) cc_final: 0.6898 (mtt90) REVERT: K 341 ILE cc_start: 0.8873 (pp) cc_final: 0.8463 (pp) REVERT: K 348 ASN cc_start: 0.7453 (m-40) cc_final: 0.7194 (m-40) REVERT: K 365 CYS cc_start: 0.6141 (t) cc_final: 0.5697 (t) REVERT: K 366 GLN cc_start: 0.8705 (mm-40) cc_final: 0.8472 (tp40) REVERT: L 86 LEU cc_start: 0.7392 (mt) cc_final: 0.7082 (mt) REVERT: L 121 ILE cc_start: 0.8183 (mt) cc_final: 0.7928 (mt) REVERT: L 143 TYR cc_start: 0.9527 (t80) cc_final: 0.9201 (t80) REVERT: L 166 GLU cc_start: 0.8513 (tp30) cc_final: 0.7999 (tp30) REVERT: L 237 GLN cc_start: 0.9034 (pm20) cc_final: 0.8792 (pm20) REVERT: L 259 GLN cc_start: 0.4993 (tp-100) cc_final: 0.4213 (tt0) REVERT: L 341 ILE cc_start: 0.8865 (pp) cc_final: 0.8376 (pp) REVERT: L 345 MET cc_start: 0.9096 (mmt) cc_final: 0.8598 (mmt) REVERT: L 347 LEU cc_start: 0.8701 (tt) cc_final: 0.8472 (tt) REVERT: L 348 ASN cc_start: 0.7251 (m-40) cc_final: 0.6811 (m-40) REVERT: M 17 ARG cc_start: 0.7336 (ttt180) cc_final: 0.6792 (tmt170) REVERT: M 29 ARG cc_start: 0.7835 (tpt-90) cc_final: 0.7497 (tpt-90) REVERT: M 41 VAL cc_start: 0.8479 (p) cc_final: 0.8257 (p) REVERT: M 75 TYR cc_start: 0.7996 (t80) cc_final: 0.7488 (t80) REVERT: M 117 PHE cc_start: 0.7801 (t80) cc_final: 0.7531 (t80) REVERT: M 121 ILE cc_start: 0.8083 (mt) cc_final: 0.7665 (mt) REVERT: M 143 TYR cc_start: 0.9472 (t80) cc_final: 0.9053 (t80) REVERT: M 166 GLU cc_start: 0.8808 (tp30) cc_final: 0.8365 (tp30) REVERT: M 244 ARG cc_start: 0.8288 (mmm-85) cc_final: 0.8044 (mtp85) REVERT: M 247 HIS cc_start: 0.8089 (m-70) cc_final: 0.7783 (m-70) REVERT: M 252 ARG cc_start: 0.7277 (mtt180) cc_final: 0.6835 (mtt90) REVERT: M 341 ILE cc_start: 0.8800 (pp) cc_final: 0.8382 (pp) REVERT: M 348 ASN cc_start: 0.7285 (m-40) cc_final: 0.6988 (m-40) REVERT: M 365 CYS cc_start: 0.6091 (t) cc_final: 0.5484 (t) REVERT: N 86 LEU cc_start: 0.7389 (mt) cc_final: 0.7084 (mt) REVERT: N 121 ILE cc_start: 0.8182 (mt) cc_final: 0.7924 (mt) REVERT: N 143 TYR cc_start: 0.9528 (t80) cc_final: 0.9202 (t80) REVERT: N 166 GLU cc_start: 0.8514 (tp30) cc_final: 0.8002 (tp30) REVERT: N 237 GLN cc_start: 0.9038 (pm20) cc_final: 0.8796 (pm20) REVERT: N 259 GLN cc_start: 0.4989 (tp-100) cc_final: 0.4205 (tt0) REVERT: N 341 ILE cc_start: 0.8864 (pp) cc_final: 0.8386 (pp) REVERT: N 345 MET cc_start: 0.9096 (mmt) cc_final: 0.8596 (mmt) REVERT: N 347 LEU cc_start: 0.8729 (tt) cc_final: 0.8464 (tt) REVERT: N 348 ASN cc_start: 0.7212 (m-40) cc_final: 0.6740 (m-40) REVERT: O 17 ARG cc_start: 0.7337 (ttt180) cc_final: 0.6793 (tmt170) REVERT: O 29 ARG cc_start: 0.7815 (tpt-90) cc_final: 0.7471 (tpt-90) REVERT: O 41 VAL cc_start: 0.8482 (p) cc_final: 0.8259 (p) REVERT: O 75 TYR cc_start: 0.7993 (t80) cc_final: 0.7487 (t80) REVERT: O 117 PHE cc_start: 0.7795 (t80) cc_final: 0.7538 (t80) REVERT: O 121 ILE cc_start: 0.8080 (mt) cc_final: 0.7664 (mt) REVERT: O 143 TYR cc_start: 0.9503 (t80) cc_final: 0.9099 (t80) REVERT: O 166 GLU cc_start: 0.8807 (tp30) cc_final: 0.8366 (tp30) REVERT: O 244 ARG cc_start: 0.8288 (mmm-85) cc_final: 0.8042 (mtp85) REVERT: O 247 HIS cc_start: 0.8087 (m-70) cc_final: 0.7780 (m-70) REVERT: O 252 ARG cc_start: 0.7277 (mtt180) cc_final: 0.6836 (mtt90) REVERT: O 341 ILE cc_start: 0.8799 (pp) cc_final: 0.8380 (pp) REVERT: O 348 ASN cc_start: 0.7270 (m-40) cc_final: 0.6969 (m-40) REVERT: O 365 CYS cc_start: 0.6094 (t) cc_final: 0.5495 (t) REVERT: P 86 LEU cc_start: 0.7389 (mt) cc_final: 0.7083 (mt) REVERT: P 121 ILE cc_start: 0.8181 (mt) cc_final: 0.7928 (mt) REVERT: P 143 TYR cc_start: 0.9533 (t80) cc_final: 0.9220 (t80) REVERT: P 166 GLU cc_start: 0.8540 (tp30) cc_final: 0.8037 (tp30) REVERT: P 237 GLN cc_start: 0.9038 (pm20) cc_final: 0.8795 (pm20) REVERT: P 259 GLN cc_start: 0.4994 (tp-100) cc_final: 0.4226 (tt0) REVERT: P 341 ILE cc_start: 0.8866 (pp) cc_final: 0.8378 (pp) REVERT: P 345 MET cc_start: 0.9096 (mmt) cc_final: 0.8597 (mmt) REVERT: P 347 LEU cc_start: 0.8701 (tt) cc_final: 0.8469 (tt) REVERT: P 348 ASN cc_start: 0.7261 (m-40) cc_final: 0.6796 (m-40) outliers start: 335 outliers final: 290 residues processed: 2264 average time/residue: 0.5406 time to fit residues: 2053.3270 Evaluate side-chains 2059 residues out of total 5120 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 292 poor density : 1767 time to evaluate : 5.343 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 38 ILE Chi-restraints excluded: chain A residue 47 LEU Chi-restraints excluded: chain A residue 58 CYS Chi-restraints excluded: chain A residue 60 THR Chi-restraints excluded: chain A residue 87 ASP Chi-restraints excluded: chain A residue 97 ARG Chi-restraints excluded: chain A residue 125 ILE Chi-restraints excluded: chain A residue 158 PHE Chi-restraints excluded: chain A residue 171 VAL Chi-restraints excluded: chain A residue 194 LEU Chi-restraints excluded: chain A residue 201 VAL Chi-restraints excluded: chain A residue 211 THR Chi-restraints excluded: chain A residue 238 THR Chi-restraints excluded: chain A residue 258 VAL Chi-restraints excluded: chain A residue 261 ASP Chi-restraints excluded: chain A residue 274 GLU Chi-restraints excluded: chain A residue 290 VAL Chi-restraints excluded: chain A residue 311 THR Chi-restraints excluded: chain A residue 330 PHE Chi-restraints excluded: chain B residue 38 ILE Chi-restraints excluded: chain B residue 58 CYS Chi-restraints excluded: chain B residue 60 THR Chi-restraints excluded: chain B residue 87 ASP Chi-restraints excluded: chain B residue 136 ASP Chi-restraints excluded: chain B residue 145 ASP Chi-restraints excluded: chain B residue 171 VAL Chi-restraints excluded: chain B residue 194 LEU Chi-restraints excluded: chain B residue 201 VAL Chi-restraints excluded: chain B residue 211 THR Chi-restraints excluded: chain B residue 238 THR Chi-restraints excluded: chain B residue 258 VAL Chi-restraints excluded: chain B residue 261 ASP Chi-restraints excluded: chain B residue 274 GLU Chi-restraints excluded: chain B residue 293 VAL Chi-restraints excluded: chain B residue 330 PHE Chi-restraints excluded: chain B residue 352 ILE Chi-restraints excluded: chain C residue 38 ILE Chi-restraints excluded: chain C residue 47 LEU Chi-restraints excluded: chain C residue 58 CYS Chi-restraints excluded: chain C residue 60 THR Chi-restraints excluded: chain C residue 87 ASP Chi-restraints excluded: chain C residue 97 ARG Chi-restraints excluded: chain C residue 125 ILE Chi-restraints excluded: chain C residue 158 PHE Chi-restraints excluded: chain C residue 171 VAL Chi-restraints excluded: chain C residue 194 LEU Chi-restraints excluded: chain C residue 201 VAL Chi-restraints excluded: chain C residue 211 THR Chi-restraints excluded: chain C residue 238 THR Chi-restraints excluded: chain C residue 258 VAL Chi-restraints excluded: chain C residue 261 ASP Chi-restraints excluded: chain C residue 274 GLU Chi-restraints excluded: chain C residue 290 VAL Chi-restraints excluded: chain C residue 311 THR Chi-restraints excluded: chain C residue 330 PHE Chi-restraints excluded: chain D residue 38 ILE Chi-restraints excluded: chain D residue 58 CYS Chi-restraints excluded: chain D residue 60 THR Chi-restraints excluded: chain D residue 87 ASP Chi-restraints excluded: chain D residue 136 ASP Chi-restraints excluded: chain D residue 145 ASP Chi-restraints excluded: chain D residue 171 VAL Chi-restraints excluded: chain D residue 194 LEU Chi-restraints excluded: chain D residue 201 VAL Chi-restraints excluded: chain D residue 211 THR Chi-restraints excluded: chain D residue 238 THR Chi-restraints excluded: chain D residue 258 VAL Chi-restraints excluded: chain D residue 261 ASP Chi-restraints excluded: chain D residue 274 GLU Chi-restraints excluded: chain D residue 293 VAL Chi-restraints excluded: chain D residue 330 PHE Chi-restraints excluded: chain D residue 352 ILE Chi-restraints excluded: chain E residue 38 ILE Chi-restraints excluded: chain E residue 47 LEU Chi-restraints excluded: chain E residue 58 CYS Chi-restraints excluded: chain E residue 60 THR Chi-restraints excluded: chain E residue 87 ASP Chi-restraints excluded: chain E residue 97 ARG Chi-restraints excluded: chain E residue 125 ILE Chi-restraints excluded: chain E residue 158 PHE Chi-restraints excluded: chain E residue 171 VAL Chi-restraints excluded: chain E residue 194 LEU Chi-restraints excluded: chain E residue 201 VAL Chi-restraints excluded: chain E residue 211 THR Chi-restraints excluded: chain E residue 238 THR Chi-restraints excluded: chain E residue 244 ARG Chi-restraints excluded: chain E residue 258 VAL Chi-restraints excluded: chain E residue 261 ASP Chi-restraints excluded: chain E residue 274 GLU Chi-restraints excluded: chain E residue 276 LEU Chi-restraints excluded: chain E residue 290 VAL Chi-restraints excluded: chain E residue 311 THR Chi-restraints excluded: chain E residue 330 PHE Chi-restraints excluded: chain F residue 38 ILE Chi-restraints excluded: chain F residue 58 CYS Chi-restraints excluded: chain F residue 60 THR Chi-restraints excluded: chain F residue 87 ASP Chi-restraints excluded: chain F residue 136 ASP Chi-restraints excluded: chain F residue 145 ASP Chi-restraints excluded: chain F residue 171 VAL Chi-restraints excluded: chain F residue 194 LEU Chi-restraints excluded: chain F residue 201 VAL Chi-restraints excluded: chain F residue 211 THR Chi-restraints excluded: chain F residue 238 THR Chi-restraints excluded: chain F residue 258 VAL Chi-restraints excluded: chain F residue 261 ASP Chi-restraints excluded: chain F residue 274 GLU Chi-restraints excluded: chain F residue 293 VAL Chi-restraints excluded: chain F residue 330 PHE Chi-restraints excluded: chain F residue 352 ILE Chi-restraints excluded: chain F residue 359 ILE Chi-restraints excluded: chain G residue 38 ILE Chi-restraints excluded: chain G residue 47 LEU Chi-restraints excluded: chain G residue 58 CYS Chi-restraints excluded: chain G residue 60 THR Chi-restraints excluded: chain G residue 87 ASP Chi-restraints excluded: chain G residue 97 ARG Chi-restraints excluded: chain G residue 125 ILE Chi-restraints excluded: chain G residue 158 PHE Chi-restraints excluded: chain G residue 171 VAL Chi-restraints excluded: chain G residue 194 LEU Chi-restraints excluded: chain G residue 201 VAL Chi-restraints excluded: chain G residue 211 THR Chi-restraints excluded: chain G residue 238 THR Chi-restraints excluded: chain G residue 258 VAL Chi-restraints excluded: chain G residue 261 ASP Chi-restraints excluded: chain G residue 274 GLU Chi-restraints excluded: chain G residue 290 VAL Chi-restraints excluded: chain G residue 311 THR Chi-restraints excluded: chain G residue 330 PHE Chi-restraints excluded: chain H residue 38 ILE Chi-restraints excluded: chain H residue 58 CYS Chi-restraints excluded: chain H residue 60 THR Chi-restraints excluded: chain H residue 87 ASP Chi-restraints excluded: chain H residue 136 ASP Chi-restraints excluded: chain H residue 145 ASP Chi-restraints excluded: chain H residue 171 VAL Chi-restraints excluded: chain H residue 194 LEU Chi-restraints excluded: chain H residue 201 VAL Chi-restraints excluded: chain H residue 211 THR Chi-restraints excluded: chain H residue 238 THR Chi-restraints excluded: chain H residue 258 VAL Chi-restraints excluded: chain H residue 261 ASP Chi-restraints excluded: chain H residue 274 GLU Chi-restraints excluded: chain H residue 293 VAL Chi-restraints excluded: chain H residue 330 PHE Chi-restraints excluded: chain H residue 352 ILE Chi-restraints excluded: chain H residue 359 ILE Chi-restraints excluded: chain I residue 38 ILE Chi-restraints excluded: chain I residue 47 LEU Chi-restraints excluded: chain I residue 58 CYS Chi-restraints excluded: chain I residue 60 THR Chi-restraints excluded: chain I residue 87 ASP Chi-restraints excluded: chain I residue 97 ARG Chi-restraints excluded: chain I residue 125 ILE Chi-restraints excluded: chain I residue 158 PHE Chi-restraints excluded: chain I residue 171 VAL Chi-restraints excluded: chain I residue 194 LEU Chi-restraints excluded: chain I residue 201 VAL Chi-restraints excluded: chain I residue 211 THR Chi-restraints excluded: chain I residue 238 THR Chi-restraints excluded: chain I residue 258 VAL Chi-restraints excluded: chain I residue 261 ASP Chi-restraints excluded: chain I residue 274 GLU Chi-restraints excluded: chain I residue 290 VAL Chi-restraints excluded: chain I residue 311 THR Chi-restraints excluded: chain I residue 330 PHE Chi-restraints excluded: chain J residue 38 ILE Chi-restraints excluded: chain J residue 58 CYS Chi-restraints excluded: chain J residue 60 THR Chi-restraints excluded: chain J residue 87 ASP Chi-restraints excluded: chain J residue 136 ASP Chi-restraints excluded: chain J residue 145 ASP Chi-restraints excluded: chain J residue 171 VAL Chi-restraints excluded: chain J residue 194 LEU Chi-restraints excluded: chain J residue 201 VAL Chi-restraints excluded: chain J residue 211 THR Chi-restraints excluded: chain J residue 238 THR Chi-restraints excluded: chain J residue 258 VAL Chi-restraints excluded: chain J residue 261 ASP Chi-restraints excluded: chain J residue 274 GLU Chi-restraints excluded: chain J residue 293 VAL Chi-restraints excluded: chain J residue 330 PHE Chi-restraints excluded: chain J residue 352 ILE Chi-restraints excluded: chain K residue 38 ILE Chi-restraints excluded: chain K residue 47 LEU Chi-restraints excluded: chain K residue 58 CYS Chi-restraints excluded: chain K residue 60 THR Chi-restraints excluded: chain K residue 87 ASP Chi-restraints excluded: chain K residue 158 PHE Chi-restraints excluded: chain K residue 170 SER Chi-restraints excluded: chain K residue 171 VAL Chi-restraints excluded: chain K residue 194 LEU Chi-restraints excluded: chain K residue 201 VAL Chi-restraints excluded: chain K residue 211 THR Chi-restraints excluded: chain K residue 238 THR Chi-restraints excluded: chain K residue 261 ASP Chi-restraints excluded: chain K residue 274 GLU Chi-restraints excluded: chain K residue 290 VAL Chi-restraints excluded: chain K residue 311 THR Chi-restraints excluded: chain K residue 330 PHE Chi-restraints excluded: chain L residue 38 ILE Chi-restraints excluded: chain L residue 58 CYS Chi-restraints excluded: chain L residue 60 THR Chi-restraints excluded: chain L residue 87 ASP Chi-restraints excluded: chain L residue 136 ASP Chi-restraints excluded: chain L residue 145 ASP Chi-restraints excluded: chain L residue 171 VAL Chi-restraints excluded: chain L residue 194 LEU Chi-restraints excluded: chain L residue 201 VAL Chi-restraints excluded: chain L residue 211 THR Chi-restraints excluded: chain L residue 238 THR Chi-restraints excluded: chain L residue 258 VAL Chi-restraints excluded: chain L residue 261 ASP Chi-restraints excluded: chain L residue 274 GLU Chi-restraints excluded: chain L residue 293 VAL Chi-restraints excluded: chain L residue 330 PHE Chi-restraints excluded: chain L residue 352 ILE Chi-restraints excluded: chain M residue 38 ILE Chi-restraints excluded: chain M residue 47 LEU Chi-restraints excluded: chain M residue 58 CYS Chi-restraints excluded: chain M residue 60 THR Chi-restraints excluded: chain M residue 87 ASP Chi-restraints excluded: chain M residue 97 ARG Chi-restraints excluded: chain M residue 125 ILE Chi-restraints excluded: chain M residue 158 PHE Chi-restraints excluded: chain M residue 171 VAL Chi-restraints excluded: chain M residue 194 LEU Chi-restraints excluded: chain M residue 201 VAL Chi-restraints excluded: chain M residue 211 THR Chi-restraints excluded: chain M residue 238 THR Chi-restraints excluded: chain M residue 258 VAL Chi-restraints excluded: chain M residue 261 ASP Chi-restraints excluded: chain M residue 274 GLU Chi-restraints excluded: chain M residue 290 VAL Chi-restraints excluded: chain M residue 311 THR Chi-restraints excluded: chain M residue 330 PHE Chi-restraints excluded: chain N residue 38 ILE Chi-restraints excluded: chain N residue 58 CYS Chi-restraints excluded: chain N residue 60 THR Chi-restraints excluded: chain N residue 87 ASP Chi-restraints excluded: chain N residue 136 ASP Chi-restraints excluded: chain N residue 145 ASP Chi-restraints excluded: chain N residue 171 VAL Chi-restraints excluded: chain N residue 194 LEU Chi-restraints excluded: chain N residue 201 VAL Chi-restraints excluded: chain N residue 211 THR Chi-restraints excluded: chain N residue 238 THR Chi-restraints excluded: chain N residue 258 VAL Chi-restraints excluded: chain N residue 261 ASP Chi-restraints excluded: chain N residue 274 GLU Chi-restraints excluded: chain N residue 293 VAL Chi-restraints excluded: chain N residue 330 PHE Chi-restraints excluded: chain N residue 352 ILE Chi-restraints excluded: chain N residue 359 ILE Chi-restraints excluded: chain O residue 38 ILE Chi-restraints excluded: chain O residue 47 LEU Chi-restraints excluded: chain O residue 58 CYS Chi-restraints excluded: chain O residue 60 THR Chi-restraints excluded: chain O residue 87 ASP Chi-restraints excluded: chain O residue 97 ARG Chi-restraints excluded: chain O residue 125 ILE Chi-restraints excluded: chain O residue 158 PHE Chi-restraints excluded: chain O residue 171 VAL Chi-restraints excluded: chain O residue 194 LEU Chi-restraints excluded: chain O residue 201 VAL Chi-restraints excluded: chain O residue 211 THR Chi-restraints excluded: chain O residue 238 THR Chi-restraints excluded: chain O residue 258 VAL Chi-restraints excluded: chain O residue 261 ASP Chi-restraints excluded: chain O residue 274 GLU Chi-restraints excluded: chain O residue 290 VAL Chi-restraints excluded: chain O residue 311 THR Chi-restraints excluded: chain O residue 330 PHE Chi-restraints excluded: chain P residue 38 ILE Chi-restraints excluded: chain P residue 58 CYS Chi-restraints excluded: chain P residue 60 THR Chi-restraints excluded: chain P residue 87 ASP Chi-restraints excluded: chain P residue 136 ASP Chi-restraints excluded: chain P residue 145 ASP Chi-restraints excluded: chain P residue 171 VAL Chi-restraints excluded: chain P residue 194 LEU Chi-restraints excluded: chain P residue 201 VAL Chi-restraints excluded: chain P residue 211 THR Chi-restraints excluded: chain P residue 238 THR Chi-restraints excluded: chain P residue 258 VAL Chi-restraints excluded: chain P residue 261 ASP Chi-restraints excluded: chain P residue 274 GLU Chi-restraints excluded: chain P residue 293 VAL Chi-restraints excluded: chain P residue 330 PHE Chi-restraints excluded: chain P residue 352 ILE Chi-restraints excluded: chain P residue 359 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 576 random chunks: chunk 290 optimal weight: 3.9990 chunk 162 optimal weight: 3.9990 chunk 435 optimal weight: 2.9990 chunk 356 optimal weight: 9.9990 chunk 144 optimal weight: 20.0000 chunk 524 optimal weight: 4.9990 chunk 566 optimal weight: 4.9990 chunk 466 optimal weight: 0.8980 chunk 519 optimal weight: 7.9990 chunk 178 optimal weight: 2.9990 chunk 420 optimal weight: 5.9990 overall best weight: 2.9788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 206 GLN ** C 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 237 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 206 GLN ** G 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 206 GLN ** I 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 206 GLN K 206 GLN K 247 HIS ** K 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 206 GLN ** M 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 206 GLN ** O 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 206 GLN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7296 moved from start: 0.4579 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 48816 Z= 0.268 Angle : 0.825 8.691 66480 Z= 0.421 Chirality : 0.048 0.195 7328 Planarity : 0.005 0.052 8240 Dihedral : 7.991 49.895 6368 Min Nonbonded Distance : 2.046 Molprobity Statistics. All-atom Clashscore : 17.10 Ramachandran Plot: Outliers : 0.56 % Allowed : 11.04 % Favored : 88.40 % Rotamer: Outliers : 7.42 % Allowed : 21.00 % Favored : 71.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.58 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.29 (0.11), residues: 5696 helix: -0.37 (0.09), residues: 3568 sheet: -3.95 (0.18), residues: 368 loop : -3.28 (0.14), residues: 1760 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP A 59 HIS 0.006 0.001 HIS B 241 PHE 0.026 0.002 PHE C 92 TYR 0.021 0.002 TYR H 110 ARG 0.009 0.001 ARG D 244 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11392 Ramachandran restraints generated. 5696 Oldfield, 0 Emsley, 5696 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11392 Ramachandran restraints generated. 5696 Oldfield, 0 Emsley, 5696 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2324 residues out of total 5120 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 380 poor density : 1944 time to evaluate : 4.795 Fit side-chains TARDY: cannot create tardy model for: "ASP A 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP B 28 " (corrupted residue). Skipping it. revert: symmetry clash TARDY: cannot create tardy model for: "ASP C 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP D 28 " (corrupted residue). Skipping it. revert: symmetry clash TARDY: cannot create tardy model for: "ASP E 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP F 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP G 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP H 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP I 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP J 28 " (corrupted residue). Skipping it. revert: symmetry clash TARDY: cannot create tardy model for: "ASP K 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP L 28 " (corrupted residue). Skipping it. revert: symmetry clash TARDY: cannot create tardy model for: "ASP M 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP N 28 " (corrupted residue). Skipping it. revert: symmetry clash TARDY: cannot create tardy model for: "ASP O 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP P 28 " (corrupted residue). Skipping it. revert: symmetry clash REVERT: A 17 ARG cc_start: 0.7358 (ttt180) cc_final: 0.6817 (tmt170) REVERT: A 41 VAL cc_start: 0.8558 (p) cc_final: 0.8342 (p) REVERT: A 75 TYR cc_start: 0.7820 (t80) cc_final: 0.7313 (t80) REVERT: A 89 GLN cc_start: 0.7679 (tp40) cc_final: 0.7283 (tp-100) REVERT: A 117 PHE cc_start: 0.7763 (t80) cc_final: 0.7514 (t80) REVERT: A 121 ILE cc_start: 0.8300 (mt) cc_final: 0.7883 (mt) REVERT: A 142 LYS cc_start: 0.9223 (mmmt) cc_final: 0.8750 (tppt) REVERT: A 143 TYR cc_start: 0.9415 (t80) cc_final: 0.8957 (t80) REVERT: A 150 GLU cc_start: 0.8792 (tp30) cc_final: 0.8431 (tm-30) REVERT: A 156 ASP cc_start: 0.8500 (t0) cc_final: 0.7583 (t0) REVERT: A 157 LYS cc_start: 0.8627 (mmtt) cc_final: 0.8367 (mmmt) REVERT: A 166 GLU cc_start: 0.8733 (tp30) cc_final: 0.8501 (tp30) REVERT: A 186 ARG cc_start: 0.8248 (mtt-85) cc_final: 0.7717 (mmt90) REVERT: A 221 LEU cc_start: 0.8560 (pt) cc_final: 0.8211 (pt) REVERT: A 230 LEU cc_start: 0.8879 (mp) cc_final: 0.8659 (tt) REVERT: A 252 ARG cc_start: 0.7528 (mtt180) cc_final: 0.6898 (mtt90) REVERT: A 331 PHE cc_start: 0.8515 (OUTLIER) cc_final: 0.8257 (m-10) REVERT: A 341 ILE cc_start: 0.8745 (pp) cc_final: 0.8199 (pp) REVERT: A 365 CYS cc_start: 0.5910 (t) cc_final: 0.5432 (t) REVERT: B 121 ILE cc_start: 0.8378 (mt) cc_final: 0.8174 (mt) REVERT: B 142 LYS cc_start: 0.9245 (mmmt) cc_final: 0.8871 (tppt) REVERT: B 143 TYR cc_start: 0.9467 (t80) cc_final: 0.9206 (t80) REVERT: B 166 GLU cc_start: 0.8406 (tp30) cc_final: 0.8070 (tp30) REVERT: B 186 ARG cc_start: 0.8147 (mtt-85) cc_final: 0.7858 (mmt90) REVERT: B 230 LEU cc_start: 0.8830 (mp) cc_final: 0.8495 (tt) REVERT: B 259 GLN cc_start: 0.4831 (tp-100) cc_final: 0.4279 (tt0) REVERT: B 274 GLU cc_start: 0.6931 (OUTLIER) cc_final: 0.6413 (mp0) REVERT: B 331 PHE cc_start: 0.8356 (OUTLIER) cc_final: 0.8068 (m-10) REVERT: B 341 ILE cc_start: 0.8792 (pp) cc_final: 0.7926 (pp) REVERT: B 345 MET cc_start: 0.9044 (mmt) cc_final: 0.8490 (mmt) REVERT: C 17 ARG cc_start: 0.7303 (ttt180) cc_final: 0.6789 (tmt170) REVERT: C 41 VAL cc_start: 0.8499 (p) cc_final: 0.8268 (p) REVERT: C 75 TYR cc_start: 0.7860 (t80) cc_final: 0.7415 (t80) REVERT: C 89 GLN cc_start: 0.7689 (tp40) cc_final: 0.7485 (tp40) REVERT: C 117 PHE cc_start: 0.7770 (t80) cc_final: 0.7519 (t80) REVERT: C 121 ILE cc_start: 0.8303 (mt) cc_final: 0.7890 (mt) REVERT: C 142 LYS cc_start: 0.9215 (mmmt) cc_final: 0.8746 (tppt) REVERT: C 143 TYR cc_start: 0.9427 (t80) cc_final: 0.8975 (t80) REVERT: C 150 GLU cc_start: 0.8790 (tp30) cc_final: 0.8428 (tm-30) REVERT: C 156 ASP cc_start: 0.8541 (t0) cc_final: 0.7771 (t0) REVERT: C 157 LYS cc_start: 0.8715 (mmtt) cc_final: 0.8492 (mmmt) REVERT: C 166 GLU cc_start: 0.8781 (tp30) cc_final: 0.8552 (tp30) REVERT: C 230 LEU cc_start: 0.8877 (mp) cc_final: 0.8651 (tt) REVERT: C 252 ARG cc_start: 0.7568 (mtt180) cc_final: 0.6938 (mtt90) REVERT: C 331 PHE cc_start: 0.8516 (OUTLIER) cc_final: 0.8300 (m-10) REVERT: C 341 ILE cc_start: 0.8754 (pp) cc_final: 0.8208 (pp) REVERT: C 365 CYS cc_start: 0.5873 (t) cc_final: 0.5394 (t) REVERT: D 142 LYS cc_start: 0.9245 (mmmt) cc_final: 0.8872 (tppt) REVERT: D 143 TYR cc_start: 0.9464 (t80) cc_final: 0.9200 (t80) REVERT: D 166 GLU cc_start: 0.8406 (tp30) cc_final: 0.8071 (tp30) REVERT: D 230 LEU cc_start: 0.8829 (mp) cc_final: 0.8495 (tt) REVERT: D 242 PHE cc_start: 0.7400 (t80) cc_final: 0.7193 (t80) REVERT: D 259 GLN cc_start: 0.4836 (tp-100) cc_final: 0.4275 (tt0) REVERT: D 274 GLU cc_start: 0.7003 (OUTLIER) cc_final: 0.6375 (mp0) REVERT: D 331 PHE cc_start: 0.8330 (OUTLIER) cc_final: 0.8038 (m-10) REVERT: D 341 ILE cc_start: 0.8800 (pp) cc_final: 0.7929 (pp) REVERT: D 345 MET cc_start: 0.9042 (mmt) cc_final: 0.8492 (mmt) REVERT: E 17 ARG cc_start: 0.7286 (ttt180) cc_final: 0.6755 (tmt170) REVERT: E 41 VAL cc_start: 0.8502 (p) cc_final: 0.8271 (p) REVERT: E 75 TYR cc_start: 0.7857 (t80) cc_final: 0.7400 (t80) REVERT: E 117 PHE cc_start: 0.7767 (t80) cc_final: 0.7520 (t80) REVERT: E 121 ILE cc_start: 0.8300 (mt) cc_final: 0.7884 (mt) REVERT: E 142 LYS cc_start: 0.9219 (mmmt) cc_final: 0.8748 (tppt) REVERT: E 143 TYR cc_start: 0.9390 (t80) cc_final: 0.8919 (t80) REVERT: E 150 GLU cc_start: 0.8788 (tp30) cc_final: 0.8431 (tm-30) REVERT: E 156 ASP cc_start: 0.8545 (t0) cc_final: 0.7774 (t0) REVERT: E 157 LYS cc_start: 0.8717 (mmtt) cc_final: 0.8494 (mmmt) REVERT: E 166 GLU cc_start: 0.8778 (tp30) cc_final: 0.8545 (tp30) REVERT: E 230 LEU cc_start: 0.8884 (mp) cc_final: 0.8656 (tt) REVERT: E 252 ARG cc_start: 0.7573 (mtt180) cc_final: 0.6941 (mtt90) REVERT: E 331 PHE cc_start: 0.8513 (OUTLIER) cc_final: 0.8269 (m-10) REVERT: E 341 ILE cc_start: 0.8754 (pp) cc_final: 0.8205 (pp) REVERT: E 348 ASN cc_start: 0.7026 (m-40) cc_final: 0.6825 (m-40) REVERT: E 365 CYS cc_start: 0.5892 (t) cc_final: 0.5419 (t) REVERT: F 121 ILE cc_start: 0.8325 (mt) cc_final: 0.8116 (mt) REVERT: F 142 LYS cc_start: 0.9248 (mmmt) cc_final: 0.8874 (tppt) REVERT: F 143 TYR cc_start: 0.9469 (t80) cc_final: 0.9234 (t80) REVERT: F 166 GLU cc_start: 0.8410 (tp30) cc_final: 0.8073 (tp30) REVERT: F 186 ARG cc_start: 0.8151 (mtt-85) cc_final: 0.7862 (mmt90) REVERT: F 207 PHE cc_start: 0.8861 (t80) cc_final: 0.8618 (t80) REVERT: F 230 LEU cc_start: 0.8825 (mp) cc_final: 0.8490 (tt) REVERT: F 259 GLN cc_start: 0.4856 (tp-100) cc_final: 0.4316 (tt0) REVERT: F 331 PHE cc_start: 0.8327 (OUTLIER) cc_final: 0.8041 (m-10) REVERT: F 341 ILE cc_start: 0.8792 (pp) cc_final: 0.7927 (pp) REVERT: F 345 MET cc_start: 0.9044 (mmt) cc_final: 0.8493 (mmt) REVERT: G 17 ARG cc_start: 0.7359 (ttt180) cc_final: 0.6818 (tmt170) REVERT: G 41 VAL cc_start: 0.8499 (p) cc_final: 0.8267 (p) REVERT: G 75 TYR cc_start: 0.7858 (t80) cc_final: 0.7402 (t80) REVERT: G 89 GLN cc_start: 0.7664 (tp40) cc_final: 0.7463 (tp40) REVERT: G 117 PHE cc_start: 0.7768 (t80) cc_final: 0.7521 (t80) REVERT: G 121 ILE cc_start: 0.8284 (mt) cc_final: 0.7870 (mt) REVERT: G 142 LYS cc_start: 0.9217 (mmmt) cc_final: 0.8748 (tppt) REVERT: G 143 TYR cc_start: 0.9407 (t80) cc_final: 0.8944 (t80) REVERT: G 150 GLU cc_start: 0.8789 (tp30) cc_final: 0.8430 (tm-30) REVERT: G 156 ASP cc_start: 0.8547 (t0) cc_final: 0.7780 (t0) REVERT: G 157 LYS cc_start: 0.8621 (mmtt) cc_final: 0.8388 (mmmt) REVERT: G 166 GLU cc_start: 0.8726 (tp30) cc_final: 0.8489 (tp30) REVERT: G 186 ARG cc_start: 0.8237 (mtt-85) cc_final: 0.7705 (mmt90) REVERT: G 230 LEU cc_start: 0.8881 (mp) cc_final: 0.8665 (tt) REVERT: G 331 PHE cc_start: 0.8513 (OUTLIER) cc_final: 0.8266 (m-10) REVERT: G 341 ILE cc_start: 0.8752 (pp) cc_final: 0.8206 (pp) REVERT: G 348 ASN cc_start: 0.7018 (m-40) cc_final: 0.6815 (m-40) REVERT: G 365 CYS cc_start: 0.5882 (t) cc_final: 0.5405 (t) REVERT: H 67 GLN cc_start: 0.8652 (mm110) cc_final: 0.8352 (tm-30) REVERT: H 121 ILE cc_start: 0.8382 (mt) cc_final: 0.8180 (mt) REVERT: H 142 LYS cc_start: 0.9249 (mmmt) cc_final: 0.8875 (tppt) REVERT: H 143 TYR cc_start: 0.9473 (t80) cc_final: 0.9236 (t80) REVERT: H 166 GLU cc_start: 0.8407 (tp30) cc_final: 0.8072 (tp30) REVERT: H 186 ARG cc_start: 0.8148 (mtt-85) cc_final: 0.7860 (mmt90) REVERT: H 230 LEU cc_start: 0.8827 (mp) cc_final: 0.8495 (tt) REVERT: H 259 GLN cc_start: 0.4825 (tp-100) cc_final: 0.4277 (tt0) REVERT: H 331 PHE cc_start: 0.8349 (OUTLIER) cc_final: 0.8059 (m-10) REVERT: H 341 ILE cc_start: 0.8791 (pp) cc_final: 0.7926 (pp) REVERT: H 345 MET cc_start: 0.9071 (mmt) cc_final: 0.8548 (mmt) REVERT: I 17 ARG cc_start: 0.7306 (ttt180) cc_final: 0.6793 (tmt170) REVERT: I 29 ARG cc_start: 0.8100 (tpt-90) cc_final: 0.7673 (tpt-90) REVERT: I 41 VAL cc_start: 0.8492 (p) cc_final: 0.8260 (p) REVERT: I 75 TYR cc_start: 0.8074 (t80) cc_final: 0.7477 (t80) REVERT: I 117 PHE cc_start: 0.7768 (t80) cc_final: 0.7518 (t80) REVERT: I 121 ILE cc_start: 0.8296 (mt) cc_final: 0.7891 (mt) REVERT: I 142 LYS cc_start: 0.9210 (mmmt) cc_final: 0.8746 (tppt) REVERT: I 143 TYR cc_start: 0.9393 (t80) cc_final: 0.8933 (t80) REVERT: I 150 GLU cc_start: 0.8795 (tp30) cc_final: 0.8446 (tm-30) REVERT: I 156 ASP cc_start: 0.8555 (t0) cc_final: 0.7790 (t0) REVERT: I 157 LYS cc_start: 0.8726 (mmtt) cc_final: 0.8508 (mmmt) REVERT: I 166 GLU cc_start: 0.8510 (tp30) cc_final: 0.8045 (tp30) REVERT: I 213 LEU cc_start: 0.8289 (OUTLIER) cc_final: 0.8080 (tt) REVERT: I 221 LEU cc_start: 0.8557 (pt) cc_final: 0.8247 (pt) REVERT: I 230 LEU cc_start: 0.8879 (mp) cc_final: 0.8646 (tt) REVERT: I 247 HIS cc_start: 0.8149 (m-70) cc_final: 0.7600 (m170) REVERT: I 252 ARG cc_start: 0.7506 (mtt180) cc_final: 0.6915 (mtt90) REVERT: I 331 PHE cc_start: 0.8528 (OUTLIER) cc_final: 0.8312 (m-10) REVERT: I 341 ILE cc_start: 0.8759 (pp) cc_final: 0.8199 (pp) REVERT: I 348 ASN cc_start: 0.7048 (m-40) cc_final: 0.6846 (m-40) REVERT: I 365 CYS cc_start: 0.6005 (t) cc_final: 0.5665 (t) REVERT: I 366 GLN cc_start: 0.8449 (mm-40) cc_final: 0.8162 (tp40) REVERT: J 143 TYR cc_start: 0.9458 (t80) cc_final: 0.9176 (t80) REVERT: J 166 GLU cc_start: 0.8402 (tp30) cc_final: 0.8063 (tp30) REVERT: J 186 ARG cc_start: 0.8148 (mtt-85) cc_final: 0.7861 (mmt90) REVERT: J 207 PHE cc_start: 0.8848 (t80) cc_final: 0.8606 (t80) REVERT: J 230 LEU cc_start: 0.8824 (mp) cc_final: 0.8486 (tt) REVERT: J 259 GLN cc_start: 0.4868 (tp-100) cc_final: 0.4281 (tt0) REVERT: J 274 GLU cc_start: 0.6936 (OUTLIER) cc_final: 0.6345 (mp0) REVERT: J 331 PHE cc_start: 0.8333 (OUTLIER) cc_final: 0.8043 (m-10) REVERT: J 341 ILE cc_start: 0.8795 (pp) cc_final: 0.7928 (pp) REVERT: J 345 MET cc_start: 0.9045 (mmt) cc_final: 0.8491 (mmt) REVERT: K 17 ARG cc_start: 0.7358 (ttt180) cc_final: 0.6821 (tmt170) REVERT: K 29 ARG cc_start: 0.7976 (tpt-90) cc_final: 0.7613 (tpt-90) REVERT: K 41 VAL cc_start: 0.8413 (p) cc_final: 0.8146 (p) REVERT: K 70 ASN cc_start: 0.8774 (t0) cc_final: 0.8368 (t0) REVERT: K 75 TYR cc_start: 0.8322 (t80) cc_final: 0.7751 (t80) REVERT: K 94 GLU cc_start: 0.7755 (mm-30) cc_final: 0.7480 (mm-30) REVERT: K 117 PHE cc_start: 0.7771 (t80) cc_final: 0.7555 (t80) REVERT: K 121 ILE cc_start: 0.8290 (mt) cc_final: 0.7917 (mt) REVERT: K 142 LYS cc_start: 0.9227 (mmmt) cc_final: 0.8757 (tppt) REVERT: K 143 TYR cc_start: 0.9396 (t80) cc_final: 0.8944 (t80) REVERT: K 150 GLU cc_start: 0.8861 (tp30) cc_final: 0.8541 (tm-30) REVERT: K 166 GLU cc_start: 0.9271 (tt0) cc_final: 0.8987 (tp30) REVERT: K 186 ARG cc_start: 0.8229 (mtt-85) cc_final: 0.7660 (mmt90) REVERT: K 230 LEU cc_start: 0.8879 (mp) cc_final: 0.8646 (tt) REVERT: K 244 ARG cc_start: 0.8328 (mtp85) cc_final: 0.8104 (mtt-85) REVERT: K 247 HIS cc_start: 0.7929 (m90) cc_final: 0.7528 (m170) REVERT: K 252 ARG cc_start: 0.7625 (mtt180) cc_final: 0.7079 (mtt90) REVERT: K 254 ARG cc_start: 0.6656 (mtt180) cc_final: 0.5873 (mtt180) REVERT: K 309 GLN cc_start: 0.8817 (pt0) cc_final: 0.8406 (pm20) REVERT: K 331 PHE cc_start: 0.8345 (OUTLIER) cc_final: 0.8052 (m-10) REVERT: K 341 ILE cc_start: 0.8744 (pp) cc_final: 0.8200 (pp) REVERT: K 365 CYS cc_start: 0.5793 (t) cc_final: 0.5518 (t) REVERT: K 366 GLN cc_start: 0.8560 (mm-40) cc_final: 0.8197 (tp40) REVERT: L 67 GLN cc_start: 0.8655 (mm110) cc_final: 0.8353 (tm-30) REVERT: L 142 LYS cc_start: 0.9248 (mmmt) cc_final: 0.8874 (tppt) REVERT: L 143 TYR cc_start: 0.9467 (t80) cc_final: 0.9228 (t80) REVERT: L 166 GLU cc_start: 0.8408 (tp30) cc_final: 0.8071 (tp30) REVERT: L 207 PHE cc_start: 0.8866 (t80) cc_final: 0.8628 (t80) REVERT: L 230 LEU cc_start: 0.8824 (mp) cc_final: 0.8491 (tt) REVERT: L 259 GLN cc_start: 0.4846 (tp-100) cc_final: 0.4290 (tt0) REVERT: L 274 GLU cc_start: 0.6927 (OUTLIER) cc_final: 0.6416 (mp0) REVERT: L 331 PHE cc_start: 0.8329 (OUTLIER) cc_final: 0.8042 (m-10) REVERT: L 341 ILE cc_start: 0.8796 (pp) cc_final: 0.7929 (pp) REVERT: L 345 MET cc_start: 0.9041 (mmt) cc_final: 0.8491 (mmt) REVERT: M 17 ARG cc_start: 0.7358 (ttt180) cc_final: 0.6818 (tmt170) REVERT: M 41 VAL cc_start: 0.8555 (p) cc_final: 0.8336 (p) REVERT: M 75 TYR cc_start: 0.7860 (t80) cc_final: 0.7396 (t80) REVERT: M 117 PHE cc_start: 0.7773 (t80) cc_final: 0.7532 (t80) REVERT: M 121 ILE cc_start: 0.8303 (mt) cc_final: 0.7897 (mt) REVERT: M 142 LYS cc_start: 0.9216 (mmmt) cc_final: 0.8748 (tppt) REVERT: M 143 TYR cc_start: 0.9409 (t80) cc_final: 0.8947 (t80) REVERT: M 150 GLU cc_start: 0.8790 (tp30) cc_final: 0.8429 (tm-30) REVERT: M 156 ASP cc_start: 0.8544 (t0) cc_final: 0.7776 (t0) REVERT: M 157 LYS cc_start: 0.8620 (mmtt) cc_final: 0.8386 (mmmt) REVERT: M 166 GLU cc_start: 0.8722 (tp30) cc_final: 0.8485 (tp30) REVERT: M 186 ARG cc_start: 0.8235 (mtt-85) cc_final: 0.7702 (mmt90) REVERT: M 230 LEU cc_start: 0.8882 (mp) cc_final: 0.8658 (tt) REVERT: M 252 ARG cc_start: 0.7565 (mtt180) cc_final: 0.6956 (mtt90) REVERT: M 331 PHE cc_start: 0.8513 (OUTLIER) cc_final: 0.8297 (m-10) REVERT: M 341 ILE cc_start: 0.8753 (pp) cc_final: 0.8205 (pp) REVERT: M 365 CYS cc_start: 0.5874 (t) cc_final: 0.5395 (t) REVERT: N 121 ILE cc_start: 0.8383 (mt) cc_final: 0.8182 (mt) REVERT: N 142 LYS cc_start: 0.9248 (mmmt) cc_final: 0.8875 (tppt) REVERT: N 143 TYR cc_start: 0.9468 (t80) cc_final: 0.9232 (t80) REVERT: N 166 GLU cc_start: 0.8407 (tp30) cc_final: 0.8071 (tp30) REVERT: N 230 LEU cc_start: 0.8827 (mp) cc_final: 0.8490 (tt) REVERT: N 259 GLN cc_start: 0.4833 (tp-100) cc_final: 0.4279 (tt0) REVERT: N 274 GLU cc_start: 0.6929 (OUTLIER) cc_final: 0.6335 (mp0) REVERT: N 331 PHE cc_start: 0.8325 (OUTLIER) cc_final: 0.8035 (m-10) REVERT: N 341 ILE cc_start: 0.8792 (pp) cc_final: 0.7929 (pp) REVERT: N 345 MET cc_start: 0.9070 (mmt) cc_final: 0.8553 (mmt) REVERT: O 17 ARG cc_start: 0.7358 (ttt180) cc_final: 0.6816 (tmt170) REVERT: O 41 VAL cc_start: 0.8556 (p) cc_final: 0.8339 (p) REVERT: O 75 TYR cc_start: 0.7858 (t80) cc_final: 0.7401 (t80) REVERT: O 117 PHE cc_start: 0.7768 (t80) cc_final: 0.7517 (t80) REVERT: O 121 ILE cc_start: 0.8300 (mt) cc_final: 0.7885 (mt) REVERT: O 142 LYS cc_start: 0.9216 (mmmt) cc_final: 0.8747 (tppt) REVERT: O 143 TYR cc_start: 0.9431 (t80) cc_final: 0.8924 (t80) REVERT: O 150 GLU cc_start: 0.8791 (tp30) cc_final: 0.8426 (tm-30) REVERT: O 156 ASP cc_start: 0.8545 (t0) cc_final: 0.7776 (t0) REVERT: O 157 LYS cc_start: 0.8620 (mmtt) cc_final: 0.8388 (mmmt) REVERT: O 166 GLU cc_start: 0.8775 (tp30) cc_final: 0.8546 (tp30) REVERT: O 186 ARG cc_start: 0.8237 (mtt-85) cc_final: 0.7705 (mmt90) REVERT: O 230 LEU cc_start: 0.8884 (mp) cc_final: 0.8660 (tt) REVERT: O 252 ARG cc_start: 0.7561 (mtt180) cc_final: 0.6953 (mtt90) REVERT: O 331 PHE cc_start: 0.8512 (OUTLIER) cc_final: 0.8265 (m-10) REVERT: O 341 ILE cc_start: 0.8752 (pp) cc_final: 0.8205 (pp) REVERT: O 365 CYS cc_start: 0.5890 (t) cc_final: 0.5409 (t) REVERT: P 67 GLN cc_start: 0.8689 (OUTLIER) cc_final: 0.8352 (tm-30) REVERT: P 142 LYS cc_start: 0.9244 (mmmt) cc_final: 0.8871 (tppt) REVERT: P 143 TYR cc_start: 0.9463 (t80) cc_final: 0.9205 (t80) REVERT: P 166 GLU cc_start: 0.8400 (tp30) cc_final: 0.8067 (tp30) REVERT: P 230 LEU cc_start: 0.8826 (mp) cc_final: 0.8493 (tt) REVERT: P 259 GLN cc_start: 0.4866 (tp-100) cc_final: 0.4275 (tt0) REVERT: P 274 GLU cc_start: 0.6928 (OUTLIER) cc_final: 0.6336 (mp0) REVERT: P 331 PHE cc_start: 0.8348 (OUTLIER) cc_final: 0.8058 (m-10) REVERT: P 341 ILE cc_start: 0.8719 (pp) cc_final: 0.7812 (pp) REVERT: P 345 MET cc_start: 0.9075 (mmt) cc_final: 0.8553 (mmt) outliers start: 380 outliers final: 264 residues processed: 2056 average time/residue: 0.5402 time to fit residues: 1866.3989 Evaluate side-chains 2023 residues out of total 5120 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 288 poor density : 1735 time to evaluate : 5.970 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 38 ILE Chi-restraints excluded: chain A residue 43 SER Chi-restraints excluded: chain A residue 47 LEU Chi-restraints excluded: chain A residue 58 CYS Chi-restraints excluded: chain A residue 97 ARG Chi-restraints excluded: chain A residue 137 LEU Chi-restraints excluded: chain A residue 158 PHE Chi-restraints excluded: chain A residue 160 THR Chi-restraints excluded: chain A residue 171 VAL Chi-restraints excluded: chain A residue 201 VAL Chi-restraints excluded: chain A residue 211 THR Chi-restraints excluded: chain A residue 238 THR Chi-restraints excluded: chain A residue 248 CYS Chi-restraints excluded: chain A residue 258 VAL Chi-restraints excluded: chain A residue 274 GLU Chi-restraints excluded: chain A residue 290 VAL Chi-restraints excluded: chain A residue 311 THR Chi-restraints excluded: chain A residue 330 PHE Chi-restraints excluded: chain A residue 331 PHE Chi-restraints excluded: chain B residue 29 ARG Chi-restraints excluded: chain B residue 58 CYS Chi-restraints excluded: chain B residue 125 ILE Chi-restraints excluded: chain B residue 136 ASP Chi-restraints excluded: chain B residue 160 THR Chi-restraints excluded: chain B residue 171 VAL Chi-restraints excluded: chain B residue 190 LEU Chi-restraints excluded: chain B residue 201 VAL Chi-restraints excluded: chain B residue 211 THR Chi-restraints excluded: chain B residue 238 THR Chi-restraints excluded: chain B residue 248 CYS Chi-restraints excluded: chain B residue 258 VAL Chi-restraints excluded: chain B residue 274 GLU Chi-restraints excluded: chain B residue 276 LEU Chi-restraints excluded: chain B residue 290 VAL Chi-restraints excluded: chain B residue 330 PHE Chi-restraints excluded: chain B residue 331 PHE Chi-restraints excluded: chain C residue 38 ILE Chi-restraints excluded: chain C residue 43 SER Chi-restraints excluded: chain C residue 47 LEU Chi-restraints excluded: chain C residue 58 CYS Chi-restraints excluded: chain C residue 97 ARG Chi-restraints excluded: chain C residue 137 LEU Chi-restraints excluded: chain C residue 158 PHE Chi-restraints excluded: chain C residue 160 THR Chi-restraints excluded: chain C residue 171 VAL Chi-restraints excluded: chain C residue 201 VAL Chi-restraints excluded: chain C residue 211 THR Chi-restraints excluded: chain C residue 238 THR Chi-restraints excluded: chain C residue 258 VAL Chi-restraints excluded: chain C residue 274 GLU Chi-restraints excluded: chain C residue 290 VAL Chi-restraints excluded: chain C residue 311 THR Chi-restraints excluded: chain C residue 330 PHE Chi-restraints excluded: chain C residue 331 PHE Chi-restraints excluded: chain D residue 29 ARG Chi-restraints excluded: chain D residue 58 CYS Chi-restraints excluded: chain D residue 125 ILE Chi-restraints excluded: chain D residue 136 ASP Chi-restraints excluded: chain D residue 160 THR Chi-restraints excluded: chain D residue 165 PHE Chi-restraints excluded: chain D residue 171 VAL Chi-restraints excluded: chain D residue 190 LEU Chi-restraints excluded: chain D residue 201 VAL Chi-restraints excluded: chain D residue 211 THR Chi-restraints excluded: chain D residue 238 THR Chi-restraints excluded: chain D residue 248 CYS Chi-restraints excluded: chain D residue 258 VAL Chi-restraints excluded: chain D residue 274 GLU Chi-restraints excluded: chain D residue 276 LEU Chi-restraints excluded: chain D residue 290 VAL Chi-restraints excluded: chain D residue 330 PHE Chi-restraints excluded: chain D residue 331 PHE Chi-restraints excluded: chain E residue 38 ILE Chi-restraints excluded: chain E residue 43 SER Chi-restraints excluded: chain E residue 47 LEU Chi-restraints excluded: chain E residue 58 CYS Chi-restraints excluded: chain E residue 97 ARG Chi-restraints excluded: chain E residue 137 LEU Chi-restraints excluded: chain E residue 158 PHE Chi-restraints excluded: chain E residue 160 THR Chi-restraints excluded: chain E residue 171 VAL Chi-restraints excluded: chain E residue 201 VAL Chi-restraints excluded: chain E residue 211 THR Chi-restraints excluded: chain E residue 238 THR Chi-restraints excluded: chain E residue 244 ARG Chi-restraints excluded: chain E residue 258 VAL Chi-restraints excluded: chain E residue 274 GLU Chi-restraints excluded: chain E residue 277 PHE Chi-restraints excluded: chain E residue 290 VAL Chi-restraints excluded: chain E residue 311 THR Chi-restraints excluded: chain E residue 330 PHE Chi-restraints excluded: chain E residue 331 PHE Chi-restraints excluded: chain F residue 29 ARG Chi-restraints excluded: chain F residue 58 CYS Chi-restraints excluded: chain F residue 125 ILE Chi-restraints excluded: chain F residue 136 ASP Chi-restraints excluded: chain F residue 160 THR Chi-restraints excluded: chain F residue 165 PHE Chi-restraints excluded: chain F residue 171 VAL Chi-restraints excluded: chain F residue 190 LEU Chi-restraints excluded: chain F residue 201 VAL Chi-restraints excluded: chain F residue 211 THR Chi-restraints excluded: chain F residue 238 THR Chi-restraints excluded: chain F residue 248 CYS Chi-restraints excluded: chain F residue 258 VAL Chi-restraints excluded: chain F residue 274 GLU Chi-restraints excluded: chain F residue 276 LEU Chi-restraints excluded: chain F residue 290 VAL Chi-restraints excluded: chain F residue 330 PHE Chi-restraints excluded: chain F residue 331 PHE Chi-restraints excluded: chain G residue 29 ARG Chi-restraints excluded: chain G residue 38 ILE Chi-restraints excluded: chain G residue 43 SER Chi-restraints excluded: chain G residue 47 LEU Chi-restraints excluded: chain G residue 58 CYS Chi-restraints excluded: chain G residue 125 ILE Chi-restraints excluded: chain G residue 137 LEU Chi-restraints excluded: chain G residue 158 PHE Chi-restraints excluded: chain G residue 160 THR Chi-restraints excluded: chain G residue 171 VAL Chi-restraints excluded: chain G residue 201 VAL Chi-restraints excluded: chain G residue 211 THR Chi-restraints excluded: chain G residue 238 THR Chi-restraints excluded: chain G residue 258 VAL Chi-restraints excluded: chain G residue 274 GLU Chi-restraints excluded: chain G residue 290 VAL Chi-restraints excluded: chain G residue 311 THR Chi-restraints excluded: chain G residue 330 PHE Chi-restraints excluded: chain G residue 331 PHE Chi-restraints excluded: chain H residue 29 ARG Chi-restraints excluded: chain H residue 58 CYS Chi-restraints excluded: chain H residue 125 ILE Chi-restraints excluded: chain H residue 136 ASP Chi-restraints excluded: chain H residue 160 THR Chi-restraints excluded: chain H residue 165 PHE Chi-restraints excluded: chain H residue 171 VAL Chi-restraints excluded: chain H residue 190 LEU Chi-restraints excluded: chain H residue 201 VAL Chi-restraints excluded: chain H residue 211 THR Chi-restraints excluded: chain H residue 238 THR Chi-restraints excluded: chain H residue 248 CYS Chi-restraints excluded: chain H residue 258 VAL Chi-restraints excluded: chain H residue 274 GLU Chi-restraints excluded: chain H residue 276 LEU Chi-restraints excluded: chain H residue 290 VAL Chi-restraints excluded: chain H residue 330 PHE Chi-restraints excluded: chain H residue 331 PHE Chi-restraints excluded: chain I residue 38 ILE Chi-restraints excluded: chain I residue 43 SER Chi-restraints excluded: chain I residue 47 LEU Chi-restraints excluded: chain I residue 97 ARG Chi-restraints excluded: chain I residue 137 LEU Chi-restraints excluded: chain I residue 158 PHE Chi-restraints excluded: chain I residue 160 THR Chi-restraints excluded: chain I residue 171 VAL Chi-restraints excluded: chain I residue 201 VAL Chi-restraints excluded: chain I residue 211 THR Chi-restraints excluded: chain I residue 213 LEU Chi-restraints excluded: chain I residue 238 THR Chi-restraints excluded: chain I residue 258 VAL Chi-restraints excluded: chain I residue 274 GLU Chi-restraints excluded: chain I residue 290 VAL Chi-restraints excluded: chain I residue 311 THR Chi-restraints excluded: chain I residue 330 PHE Chi-restraints excluded: chain I residue 331 PHE Chi-restraints excluded: chain J residue 29 ARG Chi-restraints excluded: chain J residue 58 CYS Chi-restraints excluded: chain J residue 111 VAL Chi-restraints excluded: chain J residue 125 ILE Chi-restraints excluded: chain J residue 136 ASP Chi-restraints excluded: chain J residue 160 THR Chi-restraints excluded: chain J residue 171 VAL Chi-restraints excluded: chain J residue 190 LEU Chi-restraints excluded: chain J residue 201 VAL Chi-restraints excluded: chain J residue 211 THR Chi-restraints excluded: chain J residue 238 THR Chi-restraints excluded: chain J residue 248 CYS Chi-restraints excluded: chain J residue 258 VAL Chi-restraints excluded: chain J residue 274 GLU Chi-restraints excluded: chain J residue 276 LEU Chi-restraints excluded: chain J residue 290 VAL Chi-restraints excluded: chain J residue 330 PHE Chi-restraints excluded: chain J residue 331 PHE Chi-restraints excluded: chain K residue 38 ILE Chi-restraints excluded: chain K residue 43 SER Chi-restraints excluded: chain K residue 47 LEU Chi-restraints excluded: chain K residue 125 ILE Chi-restraints excluded: chain K residue 137 LEU Chi-restraints excluded: chain K residue 158 PHE Chi-restraints excluded: chain K residue 160 THR Chi-restraints excluded: chain K residue 188 MET Chi-restraints excluded: chain K residue 201 VAL Chi-restraints excluded: chain K residue 211 THR Chi-restraints excluded: chain K residue 238 THR Chi-restraints excluded: chain K residue 274 GLU Chi-restraints excluded: chain K residue 290 VAL Chi-restraints excluded: chain K residue 311 THR Chi-restraints excluded: chain K residue 330 PHE Chi-restraints excluded: chain K residue 331 PHE Chi-restraints excluded: chain L residue 29 ARG Chi-restraints excluded: chain L residue 58 CYS Chi-restraints excluded: chain L residue 125 ILE Chi-restraints excluded: chain L residue 136 ASP Chi-restraints excluded: chain L residue 160 THR Chi-restraints excluded: chain L residue 171 VAL Chi-restraints excluded: chain L residue 190 LEU Chi-restraints excluded: chain L residue 201 VAL Chi-restraints excluded: chain L residue 211 THR Chi-restraints excluded: chain L residue 238 THR Chi-restraints excluded: chain L residue 248 CYS Chi-restraints excluded: chain L residue 258 VAL Chi-restraints excluded: chain L residue 274 GLU Chi-restraints excluded: chain L residue 276 LEU Chi-restraints excluded: chain L residue 290 VAL Chi-restraints excluded: chain L residue 330 PHE Chi-restraints excluded: chain L residue 331 PHE Chi-restraints excluded: chain M residue 38 ILE Chi-restraints excluded: chain M residue 43 SER Chi-restraints excluded: chain M residue 47 LEU Chi-restraints excluded: chain M residue 58 CYS Chi-restraints excluded: chain M residue 97 ARG Chi-restraints excluded: chain M residue 137 LEU Chi-restraints excluded: chain M residue 158 PHE Chi-restraints excluded: chain M residue 160 THR Chi-restraints excluded: chain M residue 171 VAL Chi-restraints excluded: chain M residue 201 VAL Chi-restraints excluded: chain M residue 211 THR Chi-restraints excluded: chain M residue 238 THR Chi-restraints excluded: chain M residue 258 VAL Chi-restraints excluded: chain M residue 274 GLU Chi-restraints excluded: chain M residue 290 VAL Chi-restraints excluded: chain M residue 311 THR Chi-restraints excluded: chain M residue 330 PHE Chi-restraints excluded: chain M residue 331 PHE Chi-restraints excluded: chain N residue 29 ARG Chi-restraints excluded: chain N residue 58 CYS Chi-restraints excluded: chain N residue 125 ILE Chi-restraints excluded: chain N residue 136 ASP Chi-restraints excluded: chain N residue 160 THR Chi-restraints excluded: chain N residue 165 PHE Chi-restraints excluded: chain N residue 171 VAL Chi-restraints excluded: chain N residue 190 LEU Chi-restraints excluded: chain N residue 201 VAL Chi-restraints excluded: chain N residue 211 THR Chi-restraints excluded: chain N residue 238 THR Chi-restraints excluded: chain N residue 248 CYS Chi-restraints excluded: chain N residue 258 VAL Chi-restraints excluded: chain N residue 274 GLU Chi-restraints excluded: chain N residue 276 LEU Chi-restraints excluded: chain N residue 290 VAL Chi-restraints excluded: chain N residue 330 PHE Chi-restraints excluded: chain N residue 331 PHE Chi-restraints excluded: chain O residue 38 ILE Chi-restraints excluded: chain O residue 43 SER Chi-restraints excluded: chain O residue 47 LEU Chi-restraints excluded: chain O residue 58 CYS Chi-restraints excluded: chain O residue 97 ARG Chi-restraints excluded: chain O residue 137 LEU Chi-restraints excluded: chain O residue 158 PHE Chi-restraints excluded: chain O residue 160 THR Chi-restraints excluded: chain O residue 171 VAL Chi-restraints excluded: chain O residue 201 VAL Chi-restraints excluded: chain O residue 211 THR Chi-restraints excluded: chain O residue 238 THR Chi-restraints excluded: chain O residue 258 VAL Chi-restraints excluded: chain O residue 274 GLU Chi-restraints excluded: chain O residue 290 VAL Chi-restraints excluded: chain O residue 311 THR Chi-restraints excluded: chain O residue 330 PHE Chi-restraints excluded: chain O residue 331 PHE Chi-restraints excluded: chain P residue 29 ARG Chi-restraints excluded: chain P residue 58 CYS Chi-restraints excluded: chain P residue 67 GLN Chi-restraints excluded: chain P residue 125 ILE Chi-restraints excluded: chain P residue 136 ASP Chi-restraints excluded: chain P residue 160 THR Chi-restraints excluded: chain P residue 165 PHE Chi-restraints excluded: chain P residue 171 VAL Chi-restraints excluded: chain P residue 190 LEU Chi-restraints excluded: chain P residue 201 VAL Chi-restraints excluded: chain P residue 211 THR Chi-restraints excluded: chain P residue 238 THR Chi-restraints excluded: chain P residue 248 CYS Chi-restraints excluded: chain P residue 258 VAL Chi-restraints excluded: chain P residue 274 GLU Chi-restraints excluded: chain P residue 290 VAL Chi-restraints excluded: chain P residue 330 PHE Chi-restraints excluded: chain P residue 331 PHE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 576 random chunks: chunk 517 optimal weight: 10.0000 chunk 393 optimal weight: 10.0000 chunk 271 optimal weight: 4.9990 chunk 58 optimal weight: 20.0000 chunk 250 optimal weight: 2.9990 chunk 351 optimal weight: 1.9990 chunk 525 optimal weight: 3.9990 chunk 556 optimal weight: 10.0000 chunk 274 optimal weight: 20.0000 chunk 498 optimal weight: 7.9990 chunk 150 optimal weight: 0.9980 overall best weight: 2.9988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 89 GLN ** A 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 237 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 89 GLN ** E 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7293 moved from start: 0.5011 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.052 48816 Z= 0.265 Angle : 0.796 7.578 66480 Z= 0.403 Chirality : 0.046 0.172 7328 Planarity : 0.005 0.057 8240 Dihedral : 7.484 47.188 6368 Min Nonbonded Distance : 2.066 Molprobity Statistics. All-atom Clashscore : 15.96 Ramachandran Plot: Outliers : 0.56 % Allowed : 9.48 % Favored : 89.96 % Rotamer: Outliers : 9.73 % Allowed : 21.07 % Favored : 69.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.29 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.00 (0.11), residues: 5696 helix: -0.11 (0.09), residues: 3552 sheet: -3.67 (0.21), residues: 368 loop : -3.26 (0.14), residues: 1776 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP L 174 HIS 0.005 0.001 HIS A 241 PHE 0.025 0.002 PHE E 191 TYR 0.025 0.002 TYR N 110 ARG 0.009 0.001 ARG K 152 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11392 Ramachandran restraints generated. 5696 Oldfield, 0 Emsley, 5696 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11392 Ramachandran restraints generated. 5696 Oldfield, 0 Emsley, 5696 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2339 residues out of total 5120 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 498 poor density : 1841 time to evaluate : 5.357 Fit side-chains TARDY: cannot create tardy model for: "ASP A 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP B 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP C 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP D 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP E 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP F 28 " (corrupted residue). Skipping it. revert: symmetry clash TARDY: cannot create tardy model for: "ASP G 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP H 28 " (corrupted residue). Skipping it. revert: symmetry clash TARDY: cannot create tardy model for: "ASP I 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP J 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP K 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP L 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP M 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP N 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP O 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP P 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash REVERT: A 17 ARG cc_start: 0.7248 (ttt180) cc_final: 0.6705 (tmt170) REVERT: A 41 VAL cc_start: 0.8588 (p) cc_final: 0.8348 (p) REVERT: A 67 GLN cc_start: 0.8401 (tm-30) cc_final: 0.8192 (tm-30) REVERT: A 117 PHE cc_start: 0.7714 (t80) cc_final: 0.7439 (t80) REVERT: A 121 ILE cc_start: 0.8260 (mt) cc_final: 0.7816 (mt) REVERT: A 142 LYS cc_start: 0.9192 (mmmt) cc_final: 0.8777 (tppt) REVERT: A 150 GLU cc_start: 0.8823 (tp30) cc_final: 0.8390 (tm-30) REVERT: A 156 ASP cc_start: 0.8432 (t0) cc_final: 0.8221 (t0) REVERT: A 166 GLU cc_start: 0.8653 (tp30) cc_final: 0.8335 (tp30) REVERT: A 252 ARG cc_start: 0.7583 (mtt180) cc_final: 0.7007 (mtt90) REVERT: A 341 ILE cc_start: 0.8622 (pp) cc_final: 0.8297 (pp) REVERT: A 359 ILE cc_start: 0.9180 (mm) cc_final: 0.8976 (mm) REVERT: A 365 CYS cc_start: 0.5923 (t) cc_final: 0.5625 (t) REVERT: A 366 GLN cc_start: 0.8477 (mm-40) cc_final: 0.8107 (tp40) REVERT: B 142 LYS cc_start: 0.9246 (mmmt) cc_final: 0.8983 (tppt) REVERT: B 166 GLU cc_start: 0.8369 (tp30) cc_final: 0.8024 (tp30) REVERT: B 186 ARG cc_start: 0.8328 (mtt-85) cc_final: 0.7979 (mmt90) REVERT: B 207 PHE cc_start: 0.8882 (t80) cc_final: 0.8613 (t80) REVERT: B 230 LEU cc_start: 0.8726 (OUTLIER) cc_final: 0.8439 (tt) REVERT: B 244 ARG cc_start: 0.8648 (OUTLIER) cc_final: 0.8196 (mtt-85) REVERT: B 259 GLN cc_start: 0.4884 (tp-100) cc_final: 0.4360 (tt0) REVERT: B 341 ILE cc_start: 0.8649 (pp) cc_final: 0.8199 (pp) REVERT: B 342 MET cc_start: 0.7230 (mmm) cc_final: 0.6995 (mmm) REVERT: B 345 MET cc_start: 0.8996 (mmt) cc_final: 0.8542 (mmt) REVERT: C 17 ARG cc_start: 0.7269 (ttt180) cc_final: 0.6738 (tmt170) REVERT: C 41 VAL cc_start: 0.8590 (p) cc_final: 0.8343 (p) REVERT: C 75 TYR cc_start: 0.7851 (t80) cc_final: 0.7373 (t80) REVERT: C 117 PHE cc_start: 0.7724 (t80) cc_final: 0.7430 (t80) REVERT: C 121 ILE cc_start: 0.8267 (mt) cc_final: 0.7811 (mt) REVERT: C 142 LYS cc_start: 0.9182 (mmmt) cc_final: 0.8773 (tppt) REVERT: C 150 GLU cc_start: 0.8817 (tp30) cc_final: 0.8387 (tm-30) REVERT: C 156 ASP cc_start: 0.8612 (t0) cc_final: 0.7809 (t0) REVERT: C 157 LYS cc_start: 0.8701 (mmtt) cc_final: 0.8455 (mmmt) REVERT: C 166 GLU cc_start: 0.8646 (tp30) cc_final: 0.8331 (tp30) REVERT: C 341 ILE cc_start: 0.8642 (pp) cc_final: 0.8285 (pp) REVERT: C 365 CYS cc_start: 0.5907 (t) cc_final: 0.5469 (t) REVERT: D 142 LYS cc_start: 0.9250 (mmmt) cc_final: 0.9030 (tppt) REVERT: D 166 GLU cc_start: 0.8343 (tp30) cc_final: 0.7985 (tp30) REVERT: D 230 LEU cc_start: 0.8765 (OUTLIER) cc_final: 0.8477 (tt) REVERT: D 244 ARG cc_start: 0.8495 (OUTLIER) cc_final: 0.7945 (mtt-85) REVERT: D 259 GLN cc_start: 0.4900 (tp-100) cc_final: 0.4369 (tt0) REVERT: D 341 ILE cc_start: 0.8592 (pp) cc_final: 0.8118 (pp) REVERT: D 342 MET cc_start: 0.7248 (mmm) cc_final: 0.7007 (mmm) REVERT: D 345 MET cc_start: 0.9008 (mmt) cc_final: 0.8487 (mmt) REVERT: E 17 ARG cc_start: 0.7252 (ttt180) cc_final: 0.6707 (tmt170) REVERT: E 41 VAL cc_start: 0.8590 (p) cc_final: 0.8345 (p) REVERT: E 75 TYR cc_start: 0.7848 (t80) cc_final: 0.7334 (t80) REVERT: E 117 PHE cc_start: 0.7719 (t80) cc_final: 0.7439 (t80) REVERT: E 121 ILE cc_start: 0.8262 (mt) cc_final: 0.7813 (mt) REVERT: E 142 LYS cc_start: 0.9183 (mmmt) cc_final: 0.8771 (tppt) REVERT: E 150 GLU cc_start: 0.8816 (tp30) cc_final: 0.8383 (tm-30) REVERT: E 156 ASP cc_start: 0.8614 (t0) cc_final: 0.8408 (t0) REVERT: E 166 GLU cc_start: 0.8641 (tp30) cc_final: 0.8317 (tp30) REVERT: E 341 ILE cc_start: 0.8646 (pp) cc_final: 0.8288 (pp) REVERT: E 365 CYS cc_start: 0.5917 (t) cc_final: 0.5483 (t) REVERT: F 121 ILE cc_start: 0.8411 (mt) cc_final: 0.8199 (mt) REVERT: F 142 LYS cc_start: 0.9252 (mmmt) cc_final: 0.9034 (tppt) REVERT: F 143 TYR cc_start: 0.9472 (t80) cc_final: 0.9233 (t80) REVERT: F 166 GLU cc_start: 0.8431 (tp30) cc_final: 0.8116 (tp30) REVERT: F 186 ARG cc_start: 0.8332 (mtt-85) cc_final: 0.8074 (mmt90) REVERT: F 207 PHE cc_start: 0.8884 (t80) cc_final: 0.8573 (t80) REVERT: F 230 LEU cc_start: 0.8723 (OUTLIER) cc_final: 0.8432 (tt) REVERT: F 244 ARG cc_start: 0.8665 (OUTLIER) cc_final: 0.8137 (mtt-85) REVERT: F 259 GLN cc_start: 0.4915 (tp-100) cc_final: 0.4347 (tt0) REVERT: F 274 GLU cc_start: 0.6716 (OUTLIER) cc_final: 0.6211 (mp0) REVERT: F 341 ILE cc_start: 0.8653 (pp) cc_final: 0.8179 (pp) REVERT: F 342 MET cc_start: 0.7254 (mmm) cc_final: 0.6993 (mmm) REVERT: F 345 MET cc_start: 0.9001 (mmt) cc_final: 0.8529 (mmt) REVERT: G 17 ARG cc_start: 0.7250 (ttt180) cc_final: 0.6709 (tmt170) REVERT: G 41 VAL cc_start: 0.8590 (p) cc_final: 0.8345 (p) REVERT: G 75 TYR cc_start: 0.7840 (t80) cc_final: 0.7340 (t80) REVERT: G 117 PHE cc_start: 0.7717 (t80) cc_final: 0.7433 (t80) REVERT: G 121 ILE cc_start: 0.8269 (mt) cc_final: 0.7822 (mt) REVERT: G 142 LYS cc_start: 0.9181 (mmmt) cc_final: 0.8773 (tppt) REVERT: G 150 GLU cc_start: 0.8815 (tp30) cc_final: 0.8384 (tm-30) REVERT: G 156 ASP cc_start: 0.8622 (t0) cc_final: 0.7818 (t0) REVERT: G 157 LYS cc_start: 0.8607 (mmtt) cc_final: 0.8350 (mmmt) REVERT: G 166 GLU cc_start: 0.8638 (tp30) cc_final: 0.8317 (tp30) REVERT: G 341 ILE cc_start: 0.8646 (pp) cc_final: 0.8287 (pp) REVERT: G 365 CYS cc_start: 0.5923 (t) cc_final: 0.5479 (t) REVERT: H 67 GLN cc_start: 0.8653 (mm110) cc_final: 0.8278 (tm-30) REVERT: H 121 ILE cc_start: 0.8467 (mt) cc_final: 0.8263 (mt) REVERT: H 142 LYS cc_start: 0.9252 (mmmt) cc_final: 0.9036 (tppt) REVERT: H 166 GLU cc_start: 0.8361 (tp30) cc_final: 0.8016 (tp30) REVERT: H 186 ARG cc_start: 0.8329 (mtt-85) cc_final: 0.7978 (mmt90) REVERT: H 207 PHE cc_start: 0.8878 (t80) cc_final: 0.8601 (t80) REVERT: H 230 LEU cc_start: 0.8726 (OUTLIER) cc_final: 0.8440 (tt) REVERT: H 244 ARG cc_start: 0.8664 (OUTLIER) cc_final: 0.8137 (mtt-85) REVERT: H 259 GLN cc_start: 0.4886 (tp-100) cc_final: 0.4358 (tt0) REVERT: H 274 GLU cc_start: 0.6703 (OUTLIER) cc_final: 0.6195 (mp0) REVERT: H 341 ILE cc_start: 0.8650 (pp) cc_final: 0.8215 (pp) REVERT: H 342 MET cc_start: 0.7224 (mmm) cc_final: 0.7004 (mmm) REVERT: H 345 MET cc_start: 0.8995 (mmt) cc_final: 0.8543 (mmt) REVERT: I 17 ARG cc_start: 0.7353 (ttt180) cc_final: 0.6807 (tmt170) REVERT: I 41 VAL cc_start: 0.8586 (p) cc_final: 0.8341 (p) REVERT: I 75 TYR cc_start: 0.8099 (t80) cc_final: 0.7506 (t80) REVERT: I 117 PHE cc_start: 0.7716 (t80) cc_final: 0.7432 (t80) REVERT: I 121 ILE cc_start: 0.8261 (mt) cc_final: 0.7817 (mt) REVERT: I 142 LYS cc_start: 0.9177 (mmmt) cc_final: 0.8771 (tppt) REVERT: I 150 GLU cc_start: 0.8819 (tp30) cc_final: 0.8395 (tm-30) REVERT: I 156 ASP cc_start: 0.8625 (t0) cc_final: 0.7939 (t0) REVERT: I 157 LYS cc_start: 0.8710 (mmtt) cc_final: 0.8466 (mmmt) REVERT: I 166 GLU cc_start: 0.8590 (tp30) cc_final: 0.8325 (tp30) REVERT: I 230 LEU cc_start: 0.8852 (mp) cc_final: 0.8647 (tt) REVERT: I 247 HIS cc_start: 0.8232 (m-70) cc_final: 0.7669 (m170) REVERT: I 341 ILE cc_start: 0.8651 (pp) cc_final: 0.8319 (pp) REVERT: I 365 CYS cc_start: 0.5883 (t) cc_final: 0.5450 (t) REVERT: J 166 GLU cc_start: 0.8416 (tp30) cc_final: 0.8100 (tp30) REVERT: J 186 ARG cc_start: 0.8332 (mtt-85) cc_final: 0.7981 (mmt90) REVERT: J 207 PHE cc_start: 0.8920 (t80) cc_final: 0.8645 (t80) REVERT: J 230 LEU cc_start: 0.8769 (OUTLIER) cc_final: 0.8484 (tt) REVERT: J 259 GLN cc_start: 0.4922 (tp-100) cc_final: 0.4416 (tt0) REVERT: J 341 ILE cc_start: 0.8593 (pp) cc_final: 0.8121 (pp) REVERT: J 342 MET cc_start: 0.7333 (mmm) cc_final: 0.7115 (mmm) REVERT: J 345 MET cc_start: 0.9004 (mmt) cc_final: 0.8529 (mmt) REVERT: K 17 ARG cc_start: 0.7323 (ttt180) cc_final: 0.6770 (tmt170) REVERT: K 70 ASN cc_start: 0.8741 (t0) cc_final: 0.8335 (t0) REVERT: K 75 TYR cc_start: 0.8335 (t80) cc_final: 0.7734 (t80) REVERT: K 117 PHE cc_start: 0.7705 (t80) cc_final: 0.7446 (t80) REVERT: K 121 ILE cc_start: 0.8226 (mt) cc_final: 0.7791 (mt) REVERT: K 142 LYS cc_start: 0.9196 (mmmt) cc_final: 0.8801 (tppt) REVERT: K 150 GLU cc_start: 0.8733 (tp30) cc_final: 0.8336 (tm-30) REVERT: K 157 LYS cc_start: 0.8551 (mmtt) cc_final: 0.8347 (mmmt) REVERT: K 159 LYS cc_start: 0.8341 (mppt) cc_final: 0.7958 (mmmm) REVERT: K 166 GLU cc_start: 0.9280 (tt0) cc_final: 0.8907 (tp30) REVERT: K 186 ARG cc_start: 0.8100 (mtt-85) cc_final: 0.7895 (mmt90) REVERT: K 244 ARG cc_start: 0.8493 (mtp85) cc_final: 0.8286 (mtt-85) REVERT: K 247 HIS cc_start: 0.8069 (m90) cc_final: 0.7461 (m170) REVERT: K 254 ARG cc_start: 0.6193 (mtt180) cc_final: 0.5822 (mtt180) REVERT: K 309 GLN cc_start: 0.8838 (pt0) cc_final: 0.8474 (pm20) REVERT: K 331 PHE cc_start: 0.8330 (OUTLIER) cc_final: 0.8098 (m-10) REVERT: K 341 ILE cc_start: 0.8652 (pp) cc_final: 0.8305 (pp) REVERT: K 359 ILE cc_start: 0.9198 (mm) cc_final: 0.8906 (mm) REVERT: K 365 CYS cc_start: 0.5825 (t) cc_final: 0.5509 (t) REVERT: K 366 GLN cc_start: 0.8546 (mm-40) cc_final: 0.8170 (tp40) REVERT: L 67 GLN cc_start: 0.8654 (mm110) cc_final: 0.8277 (tm-30) REVERT: L 118 LEU cc_start: 0.8713 (tp) cc_final: 0.8375 (tp) REVERT: L 142 LYS cc_start: 0.9250 (mmmt) cc_final: 0.8984 (tppt) REVERT: L 166 GLU cc_start: 0.8432 (tp30) cc_final: 0.8114 (tp30) REVERT: L 207 PHE cc_start: 0.8922 (t80) cc_final: 0.8649 (t80) REVERT: L 230 LEU cc_start: 0.8768 (OUTLIER) cc_final: 0.8486 (tt) REVERT: L 244 ARG cc_start: 0.8643 (OUTLIER) cc_final: 0.8268 (mtt-85) REVERT: L 259 GLN cc_start: 0.4910 (tp-100) cc_final: 0.4407 (tt0) REVERT: L 341 ILE cc_start: 0.8592 (pp) cc_final: 0.8110 (pp) REVERT: L 342 MET cc_start: 0.7250 (mmm) cc_final: 0.6988 (mmm) REVERT: L 345 MET cc_start: 0.9003 (mmt) cc_final: 0.8537 (mmt) REVERT: M 17 ARG cc_start: 0.7248 (ttt180) cc_final: 0.6708 (tmt170) REVERT: M 41 VAL cc_start: 0.8586 (p) cc_final: 0.8346 (p) REVERT: M 75 TYR cc_start: 0.7852 (t80) cc_final: 0.7334 (t80) REVERT: M 117 PHE cc_start: 0.7723 (t80) cc_final: 0.7434 (t80) REVERT: M 121 ILE cc_start: 0.8251 (mt) cc_final: 0.7796 (mt) REVERT: M 142 LYS cc_start: 0.9184 (mmmt) cc_final: 0.8775 (tppt) REVERT: M 150 GLU cc_start: 0.8816 (tp30) cc_final: 0.8383 (tm-30) REVERT: M 156 ASP cc_start: 0.8619 (t0) cc_final: 0.7817 (t0) REVERT: M 157 LYS cc_start: 0.8607 (mmtt) cc_final: 0.8351 (mmmt) REVERT: M 166 GLU cc_start: 0.8639 (tp30) cc_final: 0.8317 (tp30) REVERT: M 341 ILE cc_start: 0.8642 (pp) cc_final: 0.8286 (pp) REVERT: M 365 CYS cc_start: 0.5902 (t) cc_final: 0.5465 (t) REVERT: N 121 ILE cc_start: 0.8473 (mt) cc_final: 0.8267 (mt) REVERT: N 142 LYS cc_start: 0.9249 (mmmt) cc_final: 0.8984 (tppt) REVERT: N 166 GLU cc_start: 0.8339 (tp30) cc_final: 0.7980 (tp30) REVERT: N 207 PHE cc_start: 0.8872 (t80) cc_final: 0.8596 (t80) REVERT: N 230 LEU cc_start: 0.8720 (OUTLIER) cc_final: 0.8435 (tt) REVERT: N 244 ARG cc_start: 0.8656 (OUTLIER) cc_final: 0.8192 (mtt-85) REVERT: N 259 GLN cc_start: 0.4903 (tp-100) cc_final: 0.4406 (tt0) REVERT: N 341 ILE cc_start: 0.8652 (pp) cc_final: 0.8191 (pp) REVERT: N 342 MET cc_start: 0.7248 (mmm) cc_final: 0.6981 (mmm) REVERT: N 345 MET cc_start: 0.9004 (mmt) cc_final: 0.8540 (mmt) REVERT: O 17 ARG cc_start: 0.7246 (ttt180) cc_final: 0.6706 (tmt170) REVERT: O 41 VAL cc_start: 0.8586 (p) cc_final: 0.8345 (p) REVERT: O 75 TYR cc_start: 0.7848 (t80) cc_final: 0.7343 (t80) REVERT: O 117 PHE cc_start: 0.7713 (t80) cc_final: 0.7444 (t80) REVERT: O 121 ILE cc_start: 0.8250 (mt) cc_final: 0.7799 (mt) REVERT: O 142 LYS cc_start: 0.9189 (mmmt) cc_final: 0.8781 (tppt) REVERT: O 150 GLU cc_start: 0.8815 (tp30) cc_final: 0.8383 (tm-30) REVERT: O 156 ASP cc_start: 0.8613 (t0) cc_final: 0.8406 (t0) REVERT: O 166 GLU cc_start: 0.8643 (tp30) cc_final: 0.8327 (tp30) REVERT: O 341 ILE cc_start: 0.8641 (pp) cc_final: 0.8282 (pp) REVERT: O 365 CYS cc_start: 0.5915 (t) cc_final: 0.5478 (t) REVERT: P 67 GLN cc_start: 0.8669 (mm110) cc_final: 0.8242 (tm-30) REVERT: P 118 LEU cc_start: 0.8688 (tp) cc_final: 0.8376 (tp) REVERT: P 142 LYS cc_start: 0.9250 (mmmt) cc_final: 0.8938 (tppt) REVERT: P 166 GLU cc_start: 0.8359 (tp30) cc_final: 0.8021 (tp30) REVERT: P 207 PHE cc_start: 0.8888 (t80) cc_final: 0.8636 (t80) REVERT: P 230 LEU cc_start: 0.8724 (OUTLIER) cc_final: 0.8443 (tt) REVERT: P 244 ARG cc_start: 0.8648 (OUTLIER) cc_final: 0.8185 (mtt-85) REVERT: P 259 GLN cc_start: 0.4929 (tp-100) cc_final: 0.4416 (tt0) REVERT: P 341 ILE cc_start: 0.8599 (pp) cc_final: 0.8115 (pp) REVERT: P 342 MET cc_start: 0.7324 (mmm) cc_final: 0.7074 (mmm) REVERT: P 345 MET cc_start: 0.9003 (mmt) cc_final: 0.8543 (mmt) outliers start: 498 outliers final: 372 residues processed: 2062 average time/residue: 0.5366 time to fit residues: 1869.0531 Evaluate side-chains 2102 residues out of total 5120 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 390 poor density : 1712 time to evaluate : 5.313 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 43 SER Chi-restraints excluded: chain A residue 58 CYS Chi-restraints excluded: chain A residue 97 ARG Chi-restraints excluded: chain A residue 125 ILE Chi-restraints excluded: chain A residue 137 LEU Chi-restraints excluded: chain A residue 158 PHE Chi-restraints excluded: chain A residue 160 THR Chi-restraints excluded: chain A residue 190 LEU Chi-restraints excluded: chain A residue 193 THR Chi-restraints excluded: chain A residue 194 LEU Chi-restraints excluded: chain A residue 201 VAL Chi-restraints excluded: chain A residue 211 THR Chi-restraints excluded: chain A residue 213 LEU Chi-restraints excluded: chain A residue 238 THR Chi-restraints excluded: chain A residue 248 CYS Chi-restraints excluded: chain A residue 258 VAL Chi-restraints excluded: chain A residue 261 ASP Chi-restraints excluded: chain A residue 274 GLU Chi-restraints excluded: chain A residue 276 LEU Chi-restraints excluded: chain A residue 290 VAL Chi-restraints excluded: chain A residue 311 THR Chi-restraints excluded: chain A residue 330 PHE Chi-restraints excluded: chain A residue 342 MET Chi-restraints excluded: chain B residue 29 ARG Chi-restraints excluded: chain B residue 38 ILE Chi-restraints excluded: chain B residue 43 SER Chi-restraints excluded: chain B residue 47 LEU Chi-restraints excluded: chain B residue 58 CYS Chi-restraints excluded: chain B residue 60 THR Chi-restraints excluded: chain B residue 111 VAL Chi-restraints excluded: chain B residue 125 ILE Chi-restraints excluded: chain B residue 136 ASP Chi-restraints excluded: chain B residue 137 LEU Chi-restraints excluded: chain B residue 160 THR Chi-restraints excluded: chain B residue 171 VAL Chi-restraints excluded: chain B residue 187 ASN Chi-restraints excluded: chain B residue 190 LEU Chi-restraints excluded: chain B residue 194 LEU Chi-restraints excluded: chain B residue 201 VAL Chi-restraints excluded: chain B residue 211 THR Chi-restraints excluded: chain B residue 227 LEU Chi-restraints excluded: chain B residue 230 LEU Chi-restraints excluded: chain B residue 244 ARG Chi-restraints excluded: chain B residue 248 CYS Chi-restraints excluded: chain B residue 258 VAL Chi-restraints excluded: chain B residue 260 LEU Chi-restraints excluded: chain B residue 261 ASP Chi-restraints excluded: chain B residue 274 GLU Chi-restraints excluded: chain B residue 276 LEU Chi-restraints excluded: chain B residue 290 VAL Chi-restraints excluded: chain B residue 330 PHE Chi-restraints excluded: chain C residue 43 SER Chi-restraints excluded: chain C residue 58 CYS Chi-restraints excluded: chain C residue 97 ARG Chi-restraints excluded: chain C residue 125 ILE Chi-restraints excluded: chain C residue 136 ASP Chi-restraints excluded: chain C residue 137 LEU Chi-restraints excluded: chain C residue 158 PHE Chi-restraints excluded: chain C residue 190 LEU Chi-restraints excluded: chain C residue 193 THR Chi-restraints excluded: chain C residue 201 VAL Chi-restraints excluded: chain C residue 211 THR Chi-restraints excluded: chain C residue 238 THR Chi-restraints excluded: chain C residue 248 CYS Chi-restraints excluded: chain C residue 258 VAL Chi-restraints excluded: chain C residue 261 ASP Chi-restraints excluded: chain C residue 274 GLU Chi-restraints excluded: chain C residue 276 LEU Chi-restraints excluded: chain C residue 290 VAL Chi-restraints excluded: chain C residue 311 THR Chi-restraints excluded: chain C residue 330 PHE Chi-restraints excluded: chain C residue 342 MET Chi-restraints excluded: chain D residue 29 ARG Chi-restraints excluded: chain D residue 38 ILE Chi-restraints excluded: chain D residue 43 SER Chi-restraints excluded: chain D residue 47 LEU Chi-restraints excluded: chain D residue 58 CYS Chi-restraints excluded: chain D residue 60 THR Chi-restraints excluded: chain D residue 111 VAL Chi-restraints excluded: chain D residue 125 ILE Chi-restraints excluded: chain D residue 136 ASP Chi-restraints excluded: chain D residue 137 LEU Chi-restraints excluded: chain D residue 160 THR Chi-restraints excluded: chain D residue 165 PHE Chi-restraints excluded: chain D residue 171 VAL Chi-restraints excluded: chain D residue 187 ASN Chi-restraints excluded: chain D residue 190 LEU Chi-restraints excluded: chain D residue 194 LEU Chi-restraints excluded: chain D residue 201 VAL Chi-restraints excluded: chain D residue 211 THR Chi-restraints excluded: chain D residue 230 LEU Chi-restraints excluded: chain D residue 238 THR Chi-restraints excluded: chain D residue 244 ARG Chi-restraints excluded: chain D residue 248 CYS Chi-restraints excluded: chain D residue 258 VAL Chi-restraints excluded: chain D residue 260 LEU Chi-restraints excluded: chain D residue 261 ASP Chi-restraints excluded: chain D residue 271 ILE Chi-restraints excluded: chain D residue 274 GLU Chi-restraints excluded: chain D residue 290 VAL Chi-restraints excluded: chain D residue 330 PHE Chi-restraints excluded: chain E residue 43 SER Chi-restraints excluded: chain E residue 58 CYS Chi-restraints excluded: chain E residue 97 ARG Chi-restraints excluded: chain E residue 125 ILE Chi-restraints excluded: chain E residue 137 LEU Chi-restraints excluded: chain E residue 158 PHE Chi-restraints excluded: chain E residue 190 LEU Chi-restraints excluded: chain E residue 193 THR Chi-restraints excluded: chain E residue 201 VAL Chi-restraints excluded: chain E residue 211 THR Chi-restraints excluded: chain E residue 238 THR Chi-restraints excluded: chain E residue 244 ARG Chi-restraints excluded: chain E residue 248 CYS Chi-restraints excluded: chain E residue 258 VAL Chi-restraints excluded: chain E residue 261 ASP Chi-restraints excluded: chain E residue 271 ILE Chi-restraints excluded: chain E residue 274 GLU Chi-restraints excluded: chain E residue 290 VAL Chi-restraints excluded: chain E residue 311 THR Chi-restraints excluded: chain E residue 330 PHE Chi-restraints excluded: chain E residue 342 MET Chi-restraints excluded: chain F residue 29 ARG Chi-restraints excluded: chain F residue 38 ILE Chi-restraints excluded: chain F residue 43 SER Chi-restraints excluded: chain F residue 47 LEU Chi-restraints excluded: chain F residue 58 CYS Chi-restraints excluded: chain F residue 60 THR Chi-restraints excluded: chain F residue 111 VAL Chi-restraints excluded: chain F residue 125 ILE Chi-restraints excluded: chain F residue 136 ASP Chi-restraints excluded: chain F residue 137 LEU Chi-restraints excluded: chain F residue 160 THR Chi-restraints excluded: chain F residue 165 PHE Chi-restraints excluded: chain F residue 171 VAL Chi-restraints excluded: chain F residue 187 ASN Chi-restraints excluded: chain F residue 190 LEU Chi-restraints excluded: chain F residue 194 LEU Chi-restraints excluded: chain F residue 201 VAL Chi-restraints excluded: chain F residue 211 THR Chi-restraints excluded: chain F residue 227 LEU Chi-restraints excluded: chain F residue 230 LEU Chi-restraints excluded: chain F residue 244 ARG Chi-restraints excluded: chain F residue 248 CYS Chi-restraints excluded: chain F residue 258 VAL Chi-restraints excluded: chain F residue 260 LEU Chi-restraints excluded: chain F residue 261 ASP Chi-restraints excluded: chain F residue 274 GLU Chi-restraints excluded: chain F residue 290 VAL Chi-restraints excluded: chain F residue 310 LYS Chi-restraints excluded: chain F residue 330 PHE Chi-restraints excluded: chain G residue 43 SER Chi-restraints excluded: chain G residue 58 CYS Chi-restraints excluded: chain G residue 97 ARG Chi-restraints excluded: chain G residue 125 ILE Chi-restraints excluded: chain G residue 137 LEU Chi-restraints excluded: chain G residue 158 PHE Chi-restraints excluded: chain G residue 171 VAL Chi-restraints excluded: chain G residue 190 LEU Chi-restraints excluded: chain G residue 193 THR Chi-restraints excluded: chain G residue 201 VAL Chi-restraints excluded: chain G residue 211 THR Chi-restraints excluded: chain G residue 238 THR Chi-restraints excluded: chain G residue 248 CYS Chi-restraints excluded: chain G residue 258 VAL Chi-restraints excluded: chain G residue 261 ASP Chi-restraints excluded: chain G residue 274 GLU Chi-restraints excluded: chain G residue 276 LEU Chi-restraints excluded: chain G residue 290 VAL Chi-restraints excluded: chain G residue 311 THR Chi-restraints excluded: chain G residue 330 PHE Chi-restraints excluded: chain G residue 342 MET Chi-restraints excluded: chain H residue 29 ARG Chi-restraints excluded: chain H residue 38 ILE Chi-restraints excluded: chain H residue 43 SER Chi-restraints excluded: chain H residue 47 LEU Chi-restraints excluded: chain H residue 58 CYS Chi-restraints excluded: chain H residue 60 THR Chi-restraints excluded: chain H residue 111 VAL Chi-restraints excluded: chain H residue 125 ILE Chi-restraints excluded: chain H residue 136 ASP Chi-restraints excluded: chain H residue 137 LEU Chi-restraints excluded: chain H residue 160 THR Chi-restraints excluded: chain H residue 165 PHE Chi-restraints excluded: chain H residue 171 VAL Chi-restraints excluded: chain H residue 187 ASN Chi-restraints excluded: chain H residue 190 LEU Chi-restraints excluded: chain H residue 194 LEU Chi-restraints excluded: chain H residue 201 VAL Chi-restraints excluded: chain H residue 211 THR Chi-restraints excluded: chain H residue 227 LEU Chi-restraints excluded: chain H residue 230 LEU Chi-restraints excluded: chain H residue 244 ARG Chi-restraints excluded: chain H residue 248 CYS Chi-restraints excluded: chain H residue 258 VAL Chi-restraints excluded: chain H residue 260 LEU Chi-restraints excluded: chain H residue 261 ASP Chi-restraints excluded: chain H residue 274 GLU Chi-restraints excluded: chain H residue 290 VAL Chi-restraints excluded: chain H residue 330 PHE Chi-restraints excluded: chain I residue 43 SER Chi-restraints excluded: chain I residue 84 VAL Chi-restraints excluded: chain I residue 97 ARG Chi-restraints excluded: chain I residue 125 ILE Chi-restraints excluded: chain I residue 136 ASP Chi-restraints excluded: chain I residue 137 LEU Chi-restraints excluded: chain I residue 158 PHE Chi-restraints excluded: chain I residue 171 VAL Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain I residue 193 THR Chi-restraints excluded: chain I residue 201 VAL Chi-restraints excluded: chain I residue 211 THR Chi-restraints excluded: chain I residue 238 THR Chi-restraints excluded: chain I residue 258 VAL Chi-restraints excluded: chain I residue 261 ASP Chi-restraints excluded: chain I residue 264 LEU Chi-restraints excluded: chain I residue 274 GLU Chi-restraints excluded: chain I residue 276 LEU Chi-restraints excluded: chain I residue 277 PHE Chi-restraints excluded: chain I residue 290 VAL Chi-restraints excluded: chain I residue 311 THR Chi-restraints excluded: chain I residue 330 PHE Chi-restraints excluded: chain I residue 342 MET Chi-restraints excluded: chain J residue 29 ARG Chi-restraints excluded: chain J residue 38 ILE Chi-restraints excluded: chain J residue 43 SER Chi-restraints excluded: chain J residue 47 LEU Chi-restraints excluded: chain J residue 58 CYS Chi-restraints excluded: chain J residue 60 THR Chi-restraints excluded: chain J residue 136 ASP Chi-restraints excluded: chain J residue 137 LEU Chi-restraints excluded: chain J residue 160 THR Chi-restraints excluded: chain J residue 171 VAL Chi-restraints excluded: chain J residue 187 ASN Chi-restraints excluded: chain J residue 190 LEU Chi-restraints excluded: chain J residue 194 LEU Chi-restraints excluded: chain J residue 201 VAL Chi-restraints excluded: chain J residue 211 THR Chi-restraints excluded: chain J residue 230 LEU Chi-restraints excluded: chain J residue 244 ARG Chi-restraints excluded: chain J residue 248 CYS Chi-restraints excluded: chain J residue 258 VAL Chi-restraints excluded: chain J residue 260 LEU Chi-restraints excluded: chain J residue 261 ASP Chi-restraints excluded: chain J residue 274 GLU Chi-restraints excluded: chain J residue 290 VAL Chi-restraints excluded: chain J residue 330 PHE Chi-restraints excluded: chain K residue 43 SER Chi-restraints excluded: chain K residue 47 LEU Chi-restraints excluded: chain K residue 84 VAL Chi-restraints excluded: chain K residue 125 ILE Chi-restraints excluded: chain K residue 137 LEU Chi-restraints excluded: chain K residue 158 PHE Chi-restraints excluded: chain K residue 171 VAL Chi-restraints excluded: chain K residue 193 THR Chi-restraints excluded: chain K residue 194 LEU Chi-restraints excluded: chain K residue 201 VAL Chi-restraints excluded: chain K residue 211 THR Chi-restraints excluded: chain K residue 238 THR Chi-restraints excluded: chain K residue 274 GLU Chi-restraints excluded: chain K residue 276 LEU Chi-restraints excluded: chain K residue 290 VAL Chi-restraints excluded: chain K residue 311 THR Chi-restraints excluded: chain K residue 330 PHE Chi-restraints excluded: chain K residue 331 PHE Chi-restraints excluded: chain K residue 342 MET Chi-restraints excluded: chain L residue 29 ARG Chi-restraints excluded: chain L residue 38 ILE Chi-restraints excluded: chain L residue 43 SER Chi-restraints excluded: chain L residue 47 LEU Chi-restraints excluded: chain L residue 58 CYS Chi-restraints excluded: chain L residue 60 THR Chi-restraints excluded: chain L residue 111 VAL Chi-restraints excluded: chain L residue 136 ASP Chi-restraints excluded: chain L residue 137 LEU Chi-restraints excluded: chain L residue 160 THR Chi-restraints excluded: chain L residue 171 VAL Chi-restraints excluded: chain L residue 187 ASN Chi-restraints excluded: chain L residue 190 LEU Chi-restraints excluded: chain L residue 194 LEU Chi-restraints excluded: chain L residue 201 VAL Chi-restraints excluded: chain L residue 211 THR Chi-restraints excluded: chain L residue 230 LEU Chi-restraints excluded: chain L residue 244 ARG Chi-restraints excluded: chain L residue 248 CYS Chi-restraints excluded: chain L residue 258 VAL Chi-restraints excluded: chain L residue 260 LEU Chi-restraints excluded: chain L residue 261 ASP Chi-restraints excluded: chain L residue 274 GLU Chi-restraints excluded: chain L residue 276 LEU Chi-restraints excluded: chain L residue 290 VAL Chi-restraints excluded: chain L residue 310 LYS Chi-restraints excluded: chain L residue 330 PHE Chi-restraints excluded: chain M residue 43 SER Chi-restraints excluded: chain M residue 47 LEU Chi-restraints excluded: chain M residue 58 CYS Chi-restraints excluded: chain M residue 97 ARG Chi-restraints excluded: chain M residue 125 ILE Chi-restraints excluded: chain M residue 137 LEU Chi-restraints excluded: chain M residue 158 PHE Chi-restraints excluded: chain M residue 171 VAL Chi-restraints excluded: chain M residue 190 LEU Chi-restraints excluded: chain M residue 193 THR Chi-restraints excluded: chain M residue 201 VAL Chi-restraints excluded: chain M residue 211 THR Chi-restraints excluded: chain M residue 238 THR Chi-restraints excluded: chain M residue 248 CYS Chi-restraints excluded: chain M residue 258 VAL Chi-restraints excluded: chain M residue 261 ASP Chi-restraints excluded: chain M residue 274 GLU Chi-restraints excluded: chain M residue 290 VAL Chi-restraints excluded: chain M residue 311 THR Chi-restraints excluded: chain M residue 330 PHE Chi-restraints excluded: chain M residue 342 MET Chi-restraints excluded: chain N residue 29 ARG Chi-restraints excluded: chain N residue 38 ILE Chi-restraints excluded: chain N residue 43 SER Chi-restraints excluded: chain N residue 47 LEU Chi-restraints excluded: chain N residue 58 CYS Chi-restraints excluded: chain N residue 60 THR Chi-restraints excluded: chain N residue 111 VAL Chi-restraints excluded: chain N residue 125 ILE Chi-restraints excluded: chain N residue 136 ASP Chi-restraints excluded: chain N residue 137 LEU Chi-restraints excluded: chain N residue 160 THR Chi-restraints excluded: chain N residue 165 PHE Chi-restraints excluded: chain N residue 171 VAL Chi-restraints excluded: chain N residue 187 ASN Chi-restraints excluded: chain N residue 190 LEU Chi-restraints excluded: chain N residue 194 LEU Chi-restraints excluded: chain N residue 201 VAL Chi-restraints excluded: chain N residue 211 THR Chi-restraints excluded: chain N residue 227 LEU Chi-restraints excluded: chain N residue 230 LEU Chi-restraints excluded: chain N residue 244 ARG Chi-restraints excluded: chain N residue 248 CYS Chi-restraints excluded: chain N residue 258 VAL Chi-restraints excluded: chain N residue 260 LEU Chi-restraints excluded: chain N residue 261 ASP Chi-restraints excluded: chain N residue 274 GLU Chi-restraints excluded: chain N residue 276 LEU Chi-restraints excluded: chain N residue 290 VAL Chi-restraints excluded: chain N residue 330 PHE Chi-restraints excluded: chain O residue 43 SER Chi-restraints excluded: chain O residue 47 LEU Chi-restraints excluded: chain O residue 58 CYS Chi-restraints excluded: chain O residue 97 ARG Chi-restraints excluded: chain O residue 125 ILE Chi-restraints excluded: chain O residue 137 LEU Chi-restraints excluded: chain O residue 158 PHE Chi-restraints excluded: chain O residue 171 VAL Chi-restraints excluded: chain O residue 190 LEU Chi-restraints excluded: chain O residue 193 THR Chi-restraints excluded: chain O residue 201 VAL Chi-restraints excluded: chain O residue 211 THR Chi-restraints excluded: chain O residue 238 THR Chi-restraints excluded: chain O residue 248 CYS Chi-restraints excluded: chain O residue 261 ASP Chi-restraints excluded: chain O residue 274 GLU Chi-restraints excluded: chain O residue 290 VAL Chi-restraints excluded: chain O residue 311 THR Chi-restraints excluded: chain O residue 330 PHE Chi-restraints excluded: chain O residue 342 MET Chi-restraints excluded: chain P residue 29 ARG Chi-restraints excluded: chain P residue 38 ILE Chi-restraints excluded: chain P residue 43 SER Chi-restraints excluded: chain P residue 47 LEU Chi-restraints excluded: chain P residue 58 CYS Chi-restraints excluded: chain P residue 60 THR Chi-restraints excluded: chain P residue 111 VAL Chi-restraints excluded: chain P residue 136 ASP Chi-restraints excluded: chain P residue 137 LEU Chi-restraints excluded: chain P residue 160 THR Chi-restraints excluded: chain P residue 165 PHE Chi-restraints excluded: chain P residue 171 VAL Chi-restraints excluded: chain P residue 187 ASN Chi-restraints excluded: chain P residue 190 LEU Chi-restraints excluded: chain P residue 194 LEU Chi-restraints excluded: chain P residue 201 VAL Chi-restraints excluded: chain P residue 211 THR Chi-restraints excluded: chain P residue 230 LEU Chi-restraints excluded: chain P residue 244 ARG Chi-restraints excluded: chain P residue 248 CYS Chi-restraints excluded: chain P residue 258 VAL Chi-restraints excluded: chain P residue 260 LEU Chi-restraints excluded: chain P residue 261 ASP Chi-restraints excluded: chain P residue 274 GLU Chi-restraints excluded: chain P residue 276 LEU Chi-restraints excluded: chain P residue 290 VAL Chi-restraints excluded: chain P residue 330 PHE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 576 random chunks: chunk 463 optimal weight: 10.0000 chunk 316 optimal weight: 5.9990 chunk 8 optimal weight: 7.9990 chunk 414 optimal weight: 6.9990 chunk 229 optimal weight: 9.9990 chunk 475 optimal weight: 3.9990 chunk 384 optimal weight: 0.9990 chunk 0 optimal weight: 40.0000 chunk 284 optimal weight: 10.0000 chunk 499 optimal weight: 10.0000 chunk 140 optimal weight: 10.0000 overall best weight: 5.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 314 ASN C 314 ASN D 79 HIS ** D 237 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 314 ASN F 79 HIS G 314 ASN H 79 HIS I 314 ASN J 79 HIS K 314 ASN L 79 HIS M 314 ASN O 314 ASN P 79 HIS ** P 259 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7331 moved from start: 0.5176 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.078 48816 Z= 0.356 Angle : 0.831 10.780 66480 Z= 0.422 Chirality : 0.047 0.165 7328 Planarity : 0.005 0.049 8240 Dihedral : 7.452 41.578 6368 Min Nonbonded Distance : 2.080 Molprobity Statistics. All-atom Clashscore : 17.16 Ramachandran Plot: Outliers : 0.56 % Allowed : 11.36 % Favored : 88.08 % Rotamer: Outliers : 11.25 % Allowed : 22.23 % Favored : 66.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.27 % 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: -1.92 (0.11), residues: 5696 helix: -0.04 (0.09), residues: 3568 sheet: -3.63 (0.22), residues: 368 loop : -3.27 (0.14), residues: 1760 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP H 174 HIS 0.006 0.001 HIS E 241 PHE 0.023 0.002 PHE B 242 TYR 0.025 0.002 TYR A 75 ARG 0.008 0.001 ARG K 152 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11392 Ramachandran restraints generated. 5696 Oldfield, 0 Emsley, 5696 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11392 Ramachandran restraints generated. 5696 Oldfield, 0 Emsley, 5696 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2310 residues out of total 5120 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 576 poor density : 1734 time to evaluate : 5.412 Fit side-chains TARDY: cannot create tardy model for: "ASP A 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP B 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP C 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP D 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP E 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP F 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP G 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP H 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP I 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP J 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP K 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP L 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP M 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP N 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP O 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP P 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash REVERT: A 17 ARG cc_start: 0.7313 (ttt180) cc_final: 0.6773 (tmt170) REVERT: A 29 ARG cc_start: 0.7919 (tpt-90) cc_final: 0.7627 (tpt-90) REVERT: A 41 VAL cc_start: 0.8551 (p) cc_final: 0.8294 (p) REVERT: A 117 PHE cc_start: 0.7731 (t80) cc_final: 0.7455 (t80) REVERT: A 121 ILE cc_start: 0.8314 (mt) cc_final: 0.7848 (mt) REVERT: A 142 LYS cc_start: 0.9227 (mmmt) cc_final: 0.8793 (tppt) REVERT: A 150 GLU cc_start: 0.8886 (tp30) cc_final: 0.8523 (tm-30) REVERT: A 156 ASP cc_start: 0.8512 (t0) cc_final: 0.8308 (t0) REVERT: A 166 GLU cc_start: 0.8718 (tp30) cc_final: 0.8384 (tp30) REVERT: A 341 ILE cc_start: 0.8578 (OUTLIER) cc_final: 0.8348 (pp) REVERT: A 365 CYS cc_start: 0.5815 (t) cc_final: 0.5421 (t) REVERT: B 142 LYS cc_start: 0.9287 (mmmt) cc_final: 0.8976 (tptt) REVERT: B 157 LYS cc_start: 0.8894 (mmmt) cc_final: 0.8661 (mmmt) REVERT: B 166 GLU cc_start: 0.8483 (tp30) cc_final: 0.8134 (tp30) REVERT: B 186 ARG cc_start: 0.8272 (mtt-85) cc_final: 0.8065 (mmt90) REVERT: B 207 PHE cc_start: 0.8932 (t80) cc_final: 0.8664 (t80) REVERT: B 230 LEU cc_start: 0.8704 (OUTLIER) cc_final: 0.8400 (tt) REVERT: B 345 MET cc_start: 0.9014 (mmt) cc_final: 0.8625 (mmt) REVERT: C 17 ARG cc_start: 0.7272 (ttt180) cc_final: 0.6737 (tmt170) REVERT: C 29 ARG cc_start: 0.7911 (tpt-90) cc_final: 0.7626 (tpt-90) REVERT: C 41 VAL cc_start: 0.8540 (p) cc_final: 0.8291 (p) REVERT: C 75 TYR cc_start: 0.7952 (t80) cc_final: 0.7540 (t80) REVERT: C 117 PHE cc_start: 0.7741 (t80) cc_final: 0.7465 (t80) REVERT: C 121 ILE cc_start: 0.8318 (mt) cc_final: 0.7846 (mt) REVERT: C 142 LYS cc_start: 0.9243 (mmmt) cc_final: 0.8831 (tppt) REVERT: C 150 GLU cc_start: 0.8910 (tp30) cc_final: 0.8523 (tm-30) REVERT: C 156 ASP cc_start: 0.8682 (t0) cc_final: 0.8475 (t0) REVERT: C 166 GLU cc_start: 0.8762 (tp30) cc_final: 0.8435 (tp30) REVERT: C 341 ILE cc_start: 0.8594 (OUTLIER) cc_final: 0.8357 (pp) REVERT: C 365 CYS cc_start: 0.5826 (t) cc_final: 0.5405 (t) REVERT: D 118 LEU cc_start: 0.8637 (OUTLIER) cc_final: 0.8283 (tp) REVERT: D 142 LYS cc_start: 0.9283 (mmmt) cc_final: 0.8963 (tptt) REVERT: D 157 LYS cc_start: 0.8900 (mmmt) cc_final: 0.8666 (mmmt) REVERT: D 166 GLU cc_start: 0.8496 (tp30) cc_final: 0.8144 (tp30) REVERT: D 230 LEU cc_start: 0.8713 (OUTLIER) cc_final: 0.8400 (tt) REVERT: D 345 MET cc_start: 0.9017 (mmt) cc_final: 0.8594 (mmt) REVERT: E 17 ARG cc_start: 0.7240 (ttt180) cc_final: 0.6708 (tmt170) REVERT: E 29 ARG cc_start: 0.7915 (tpt-90) cc_final: 0.7625 (tpt-90) REVERT: E 41 VAL cc_start: 0.8540 (p) cc_final: 0.8282 (p) REVERT: E 75 TYR cc_start: 0.7956 (t80) cc_final: 0.7544 (t80) REVERT: E 117 PHE cc_start: 0.7737 (t80) cc_final: 0.7466 (t80) REVERT: E 121 ILE cc_start: 0.8347 (mt) cc_final: 0.7885 (mt) REVERT: E 142 LYS cc_start: 0.9242 (mmmt) cc_final: 0.8831 (tppt) REVERT: E 150 GLU cc_start: 0.8903 (tp30) cc_final: 0.8512 (tm-30) REVERT: E 156 ASP cc_start: 0.8688 (t0) cc_final: 0.8481 (t0) REVERT: E 166 GLU cc_start: 0.8706 (tp30) cc_final: 0.8364 (tp30) REVERT: E 341 ILE cc_start: 0.8591 (OUTLIER) cc_final: 0.8355 (pp) REVERT: E 365 CYS cc_start: 0.5838 (t) cc_final: 0.5431 (t) REVERT: F 121 ILE cc_start: 0.8486 (mt) cc_final: 0.8265 (mt) REVERT: F 142 LYS cc_start: 0.9331 (mmmt) cc_final: 0.9003 (tptt) REVERT: F 157 LYS cc_start: 0.8925 (mmmt) cc_final: 0.8705 (mmmt) REVERT: F 166 GLU cc_start: 0.8502 (tp30) cc_final: 0.8152 (tp30) REVERT: F 186 ARG cc_start: 0.8279 (mtt-85) cc_final: 0.8067 (mmt90) REVERT: F 230 LEU cc_start: 0.8701 (OUTLIER) cc_final: 0.8389 (tt) REVERT: F 341 ILE cc_start: 0.8597 (OUTLIER) cc_final: 0.8153 (pp) REVERT: F 342 MET cc_start: 0.7158 (mmm) cc_final: 0.6956 (mmm) REVERT: F 345 MET cc_start: 0.9015 (mmt) cc_final: 0.8571 (mmt) REVERT: G 17 ARG cc_start: 0.7177 (ttt180) cc_final: 0.6653 (tmt170) REVERT: G 41 VAL cc_start: 0.8541 (p) cc_final: 0.8281 (p) REVERT: G 75 TYR cc_start: 0.7954 (t80) cc_final: 0.7543 (t80) REVERT: G 117 PHE cc_start: 0.7734 (t80) cc_final: 0.7460 (t80) REVERT: G 121 ILE cc_start: 0.8312 (mt) cc_final: 0.7845 (mt) REVERT: G 142 LYS cc_start: 0.9241 (mmmt) cc_final: 0.8819 (tppt) REVERT: G 150 GLU cc_start: 0.8909 (tp30) cc_final: 0.8519 (tm-30) REVERT: G 156 ASP cc_start: 0.8687 (t0) cc_final: 0.8479 (t0) REVERT: G 166 GLU cc_start: 0.8703 (tp30) cc_final: 0.8367 (tp30) REVERT: G 341 ILE cc_start: 0.8594 (OUTLIER) cc_final: 0.8355 (pp) REVERT: G 365 CYS cc_start: 0.5842 (t) cc_final: 0.5418 (t) REVERT: H 67 GLN cc_start: 0.8656 (mm110) cc_final: 0.8234 (tm-30) REVERT: H 121 ILE cc_start: 0.8440 (mt) cc_final: 0.8219 (mt) REVERT: H 142 LYS cc_start: 0.9291 (mmmt) cc_final: 0.8980 (tptt) REVERT: H 157 LYS cc_start: 0.8894 (mmmt) cc_final: 0.8660 (mmmt) REVERT: H 166 GLU cc_start: 0.8479 (tp30) cc_final: 0.8141 (tp30) REVERT: H 186 ARG cc_start: 0.8272 (mtt-85) cc_final: 0.8064 (mmt90) REVERT: H 207 PHE cc_start: 0.8876 (t80) cc_final: 0.8539 (t80) REVERT: H 230 LEU cc_start: 0.8710 (OUTLIER) cc_final: 0.8401 (tt) REVERT: H 341 ILE cc_start: 0.8593 (OUTLIER) cc_final: 0.8189 (pp) REVERT: H 342 MET cc_start: 0.6967 (mmm) cc_final: 0.6757 (mmm) REVERT: H 345 MET cc_start: 0.9012 (mmt) cc_final: 0.8535 (mmt) REVERT: H 364 ILE cc_start: 0.7761 (tt) cc_final: 0.7378 (tt) REVERT: I 17 ARG cc_start: 0.7277 (ttt180) cc_final: 0.6756 (tmt170) REVERT: I 29 ARG cc_start: 0.7927 (tpt-90) cc_final: 0.7572 (tpt170) REVERT: I 41 VAL cc_start: 0.8537 (p) cc_final: 0.8278 (p) REVERT: I 75 TYR cc_start: 0.8230 (t80) cc_final: 0.7693 (t80) REVERT: I 117 PHE cc_start: 0.7734 (t80) cc_final: 0.7464 (t80) REVERT: I 121 ILE cc_start: 0.8301 (mt) cc_final: 0.7859 (mt) REVERT: I 142 LYS cc_start: 0.9239 (mmmt) cc_final: 0.8829 (tppt) REVERT: I 150 GLU cc_start: 0.8889 (tp30) cc_final: 0.8534 (tm-30) REVERT: I 156 ASP cc_start: 0.8683 (t0) cc_final: 0.8042 (t0) REVERT: I 157 LYS cc_start: 0.8640 (mmtt) cc_final: 0.8332 (mmmt) REVERT: I 166 GLU cc_start: 0.8643 (tp30) cc_final: 0.8317 (tp30) REVERT: I 247 HIS cc_start: 0.7988 (m-70) cc_final: 0.7715 (m170) REVERT: I 341 ILE cc_start: 0.8618 (OUTLIER) cc_final: 0.8367 (pp) REVERT: I 365 CYS cc_start: 0.5812 (t) cc_final: 0.5520 (t) REVERT: I 366 GLN cc_start: 0.8546 (mm-40) cc_final: 0.8260 (tp40) REVERT: J 118 LEU cc_start: 0.8611 (OUTLIER) cc_final: 0.8257 (tp) REVERT: J 157 LYS cc_start: 0.8894 (mmmt) cc_final: 0.8659 (mmmt) REVERT: J 166 GLU cc_start: 0.8491 (tp30) cc_final: 0.8138 (tp30) REVERT: J 186 ARG cc_start: 0.8275 (mtt-85) cc_final: 0.8067 (mmt90) REVERT: J 207 PHE cc_start: 0.8941 (t80) cc_final: 0.8647 (t80) REVERT: J 230 LEU cc_start: 0.8739 (OUTLIER) cc_final: 0.8417 (tt) REVERT: J 345 MET cc_start: 0.9022 (mmt) cc_final: 0.8646 (mmt) REVERT: K 17 ARG cc_start: 0.7256 (ttt180) cc_final: 0.6716 (tmt170) REVERT: K 29 ARG cc_start: 0.7924 (tpt-90) cc_final: 0.7613 (tpt170) REVERT: K 70 ASN cc_start: 0.8746 (t0) cc_final: 0.8395 (t0) REVERT: K 75 TYR cc_start: 0.8368 (t80) cc_final: 0.7830 (t80) REVERT: K 117 PHE cc_start: 0.7717 (t80) cc_final: 0.7460 (t80) REVERT: K 121 ILE cc_start: 0.8290 (mt) cc_final: 0.7852 (mt) REVERT: K 142 LYS cc_start: 0.9238 (mmmt) cc_final: 0.8826 (tppt) REVERT: K 150 GLU cc_start: 0.8883 (tp30) cc_final: 0.8534 (tm-30) REVERT: K 157 LYS cc_start: 0.8567 (mmtt) cc_final: 0.8364 (mmmt) REVERT: K 166 GLU cc_start: 0.9288 (tt0) cc_final: 0.8909 (tp30) REVERT: K 186 ARG cc_start: 0.8297 (mtt-85) cc_final: 0.8068 (mmt90) REVERT: K 244 ARG cc_start: 0.8563 (OUTLIER) cc_final: 0.8237 (mtt-85) REVERT: K 247 HIS cc_start: 0.7938 (m90) cc_final: 0.7491 (m170) REVERT: K 254 ARG cc_start: 0.6032 (mtt180) cc_final: 0.5695 (mtt180) REVERT: K 341 ILE cc_start: 0.8608 (OUTLIER) cc_final: 0.8351 (pp) REVERT: K 365 CYS cc_start: 0.5908 (t) cc_final: 0.5522 (t) REVERT: L 67 GLN cc_start: 0.8657 (mm110) cc_final: 0.8233 (tm-30) REVERT: L 118 LEU cc_start: 0.8742 (OUTLIER) cc_final: 0.8386 (tp) REVERT: L 142 LYS cc_start: 0.9293 (mmmt) cc_final: 0.8978 (tptt) REVERT: L 157 LYS cc_start: 0.8892 (mmmt) cc_final: 0.8658 (mmmt) REVERT: L 166 GLU cc_start: 0.8505 (tp30) cc_final: 0.8152 (tp30) REVERT: L 207 PHE cc_start: 0.8943 (t80) cc_final: 0.8648 (t80) REVERT: L 230 LEU cc_start: 0.8739 (OUTLIER) cc_final: 0.8419 (tt) REVERT: L 345 MET cc_start: 0.9017 (mmt) cc_final: 0.8604 (mmt) REVERT: M 17 ARG cc_start: 0.7237 (ttt180) cc_final: 0.6706 (tmt170) REVERT: M 29 ARG cc_start: 0.7919 (tpt-90) cc_final: 0.7633 (tpt-90) REVERT: M 41 VAL cc_start: 0.8552 (p) cc_final: 0.8293 (p) REVERT: M 75 TYR cc_start: 0.7957 (t80) cc_final: 0.7540 (t80) REVERT: M 117 PHE cc_start: 0.7752 (t80) cc_final: 0.7474 (t80) REVERT: M 121 ILE cc_start: 0.8328 (mt) cc_final: 0.7866 (mt) REVERT: M 142 LYS cc_start: 0.9245 (mmmt) cc_final: 0.8834 (tppt) REVERT: M 150 GLU cc_start: 0.8907 (tp30) cc_final: 0.8519 (tm-30) REVERT: M 156 ASP cc_start: 0.8684 (t0) cc_final: 0.8476 (t0) REVERT: M 166 GLU cc_start: 0.8708 (tp30) cc_final: 0.8366 (tp30) REVERT: M 341 ILE cc_start: 0.8592 (OUTLIER) cc_final: 0.8355 (pp) REVERT: M 365 CYS cc_start: 0.5824 (t) cc_final: 0.5401 (t) REVERT: N 121 ILE cc_start: 0.8449 (mt) cc_final: 0.8227 (mt) REVERT: N 142 LYS cc_start: 0.9289 (mmmt) cc_final: 0.8980 (tptt) REVERT: N 157 LYS cc_start: 0.8913 (mmmt) cc_final: 0.8694 (mmmt) REVERT: N 166 GLU cc_start: 0.8515 (tp30) cc_final: 0.8164 (tp30) REVERT: N 207 PHE cc_start: 0.8876 (t80) cc_final: 0.8533 (t80) REVERT: N 230 LEU cc_start: 0.8700 (OUTLIER) cc_final: 0.8390 (tt) REVERT: N 341 ILE cc_start: 0.8594 (OUTLIER) cc_final: 0.8184 (pp) REVERT: N 345 MET cc_start: 0.9017 (mmt) cc_final: 0.8530 (mmt) REVERT: O 17 ARG cc_start: 0.7236 (ttt180) cc_final: 0.6707 (tmt170) REVERT: O 29 ARG cc_start: 0.7921 (tpt-90) cc_final: 0.7636 (tpt-90) REVERT: O 41 VAL cc_start: 0.8551 (p) cc_final: 0.8290 (p) REVERT: O 75 TYR cc_start: 0.7955 (t80) cc_final: 0.7541 (t80) REVERT: O 117 PHE cc_start: 0.7741 (t80) cc_final: 0.7468 (t80) REVERT: O 121 ILE cc_start: 0.8320 (mt) cc_final: 0.7867 (mt) REVERT: O 142 LYS cc_start: 0.9243 (mmmt) cc_final: 0.8836 (tppt) REVERT: O 150 GLU cc_start: 0.8910 (tp30) cc_final: 0.8525 (tm-30) REVERT: O 156 ASP cc_start: 0.8686 (t0) cc_final: 0.8477 (t0) REVERT: O 166 GLU cc_start: 0.8706 (tp30) cc_final: 0.8373 (tp30) REVERT: O 341 ILE cc_start: 0.8592 (OUTLIER) cc_final: 0.8355 (pp) REVERT: O 365 CYS cc_start: 0.5834 (t) cc_final: 0.5417 (t) REVERT: P 67 GLN cc_start: 0.8663 (OUTLIER) cc_final: 0.8158 (tm-30) REVERT: P 118 LEU cc_start: 0.8737 (OUTLIER) cc_final: 0.8389 (tp) REVERT: P 142 LYS cc_start: 0.9306 (mmmt) cc_final: 0.9015 (tptt) REVERT: P 157 LYS cc_start: 0.8917 (mmmt) cc_final: 0.8713 (mmmt) REVERT: P 166 GLU cc_start: 0.8505 (tp30) cc_final: 0.8178 (tp30) REVERT: P 207 PHE cc_start: 0.8935 (t80) cc_final: 0.8681 (t80) REVERT: P 230 LEU cc_start: 0.8739 (OUTLIER) cc_final: 0.8420 (tt) REVERT: P 341 ILE cc_start: 0.8586 (OUTLIER) cc_final: 0.8200 (pp) REVERT: P 345 MET cc_start: 0.9019 (mmt) cc_final: 0.8543 (mmt) outliers start: 576 outliers final: 460 residues processed: 1981 average time/residue: 0.5309 time to fit residues: 1785.3368 Evaluate side-chains 2102 residues out of total 5120 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 486 poor density : 1616 time to evaluate : 4.325 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 38 ILE Chi-restraints excluded: chain A residue 43 SER Chi-restraints excluded: chain A residue 47 LEU Chi-restraints excluded: chain A residue 58 CYS Chi-restraints excluded: chain A residue 97 ARG Chi-restraints excluded: chain A residue 111 VAL Chi-restraints excluded: chain A residue 125 ILE Chi-restraints excluded: chain A residue 136 ASP Chi-restraints excluded: chain A residue 137 LEU Chi-restraints excluded: chain A residue 158 PHE Chi-restraints excluded: chain A residue 160 THR Chi-restraints excluded: chain A residue 171 VAL Chi-restraints excluded: chain A residue 187 ASN Chi-restraints excluded: chain A residue 190 LEU Chi-restraints excluded: chain A residue 193 THR Chi-restraints excluded: chain A residue 194 LEU Chi-restraints excluded: chain A residue 201 VAL Chi-restraints excluded: chain A residue 211 THR Chi-restraints excluded: chain A residue 213 LEU Chi-restraints excluded: chain A residue 230 LEU Chi-restraints excluded: chain A residue 238 THR Chi-restraints excluded: chain A residue 258 VAL Chi-restraints excluded: chain A residue 260 LEU Chi-restraints excluded: chain A residue 261 ASP Chi-restraints excluded: chain A residue 271 ILE Chi-restraints excluded: chain A residue 274 GLU Chi-restraints excluded: chain A residue 276 LEU Chi-restraints excluded: chain A residue 277 PHE Chi-restraints excluded: chain A residue 290 VAL Chi-restraints excluded: chain A residue 311 THR Chi-restraints excluded: chain A residue 341 ILE Chi-restraints excluded: chain A residue 342 MET Chi-restraints excluded: chain A residue 352 ILE Chi-restraints excluded: chain A residue 357 LEU Chi-restraints excluded: chain B residue 29 ARG Chi-restraints excluded: chain B residue 38 ILE Chi-restraints excluded: chain B residue 43 SER Chi-restraints excluded: chain B residue 47 LEU Chi-restraints excluded: chain B residue 58 CYS Chi-restraints excluded: chain B residue 111 VAL Chi-restraints excluded: chain B residue 125 ILE Chi-restraints excluded: chain B residue 136 ASP Chi-restraints excluded: chain B residue 137 LEU Chi-restraints excluded: chain B residue 187 ASN Chi-restraints excluded: chain B residue 190 LEU Chi-restraints excluded: chain B residue 194 LEU Chi-restraints excluded: chain B residue 201 VAL Chi-restraints excluded: chain B residue 211 THR Chi-restraints excluded: chain B residue 227 LEU Chi-restraints excluded: chain B residue 230 LEU Chi-restraints excluded: chain B residue 238 THR Chi-restraints excluded: chain B residue 244 ARG Chi-restraints excluded: chain B residue 248 CYS Chi-restraints excluded: chain B residue 258 VAL Chi-restraints excluded: chain B residue 260 LEU Chi-restraints excluded: chain B residue 261 ASP Chi-restraints excluded: chain B residue 274 GLU Chi-restraints excluded: chain B residue 276 LEU Chi-restraints excluded: chain B residue 290 VAL Chi-restraints excluded: chain B residue 336 GLU Chi-restraints excluded: chain C residue 38 ILE Chi-restraints excluded: chain C residue 43 SER Chi-restraints excluded: chain C residue 47 LEU Chi-restraints excluded: chain C residue 58 CYS Chi-restraints excluded: chain C residue 84 VAL Chi-restraints excluded: chain C residue 97 ARG Chi-restraints excluded: chain C residue 111 VAL Chi-restraints excluded: chain C residue 125 ILE Chi-restraints excluded: chain C residue 136 ASP Chi-restraints excluded: chain C residue 137 LEU Chi-restraints excluded: chain C residue 158 PHE Chi-restraints excluded: chain C residue 160 THR Chi-restraints excluded: chain C residue 187 ASN Chi-restraints excluded: chain C residue 190 LEU Chi-restraints excluded: chain C residue 193 THR Chi-restraints excluded: chain C residue 194 LEU Chi-restraints excluded: chain C residue 201 VAL Chi-restraints excluded: chain C residue 211 THR Chi-restraints excluded: chain C residue 230 LEU Chi-restraints excluded: chain C residue 238 THR Chi-restraints excluded: chain C residue 248 CYS Chi-restraints excluded: chain C residue 258 VAL Chi-restraints excluded: chain C residue 260 LEU Chi-restraints excluded: chain C residue 261 ASP Chi-restraints excluded: chain C residue 274 GLU Chi-restraints excluded: chain C residue 276 LEU Chi-restraints excluded: chain C residue 277 PHE Chi-restraints excluded: chain C residue 290 VAL Chi-restraints excluded: chain C residue 311 THR Chi-restraints excluded: chain C residue 341 ILE Chi-restraints excluded: chain C residue 342 MET Chi-restraints excluded: chain C residue 352 ILE Chi-restraints excluded: chain C residue 357 LEU Chi-restraints excluded: chain D residue 29 ARG Chi-restraints excluded: chain D residue 38 ILE Chi-restraints excluded: chain D residue 43 SER Chi-restraints excluded: chain D residue 47 LEU Chi-restraints excluded: chain D residue 58 CYS Chi-restraints excluded: chain D residue 111 VAL Chi-restraints excluded: chain D residue 118 LEU Chi-restraints excluded: chain D residue 125 ILE Chi-restraints excluded: chain D residue 136 ASP Chi-restraints excluded: chain D residue 137 LEU Chi-restraints excluded: chain D residue 187 ASN Chi-restraints excluded: chain D residue 190 LEU Chi-restraints excluded: chain D residue 194 LEU Chi-restraints excluded: chain D residue 201 VAL Chi-restraints excluded: chain D residue 211 THR Chi-restraints excluded: chain D residue 227 LEU Chi-restraints excluded: chain D residue 230 LEU Chi-restraints excluded: chain D residue 238 THR Chi-restraints excluded: chain D residue 248 CYS Chi-restraints excluded: chain D residue 258 VAL Chi-restraints excluded: chain D residue 260 LEU Chi-restraints excluded: chain D residue 261 ASP Chi-restraints excluded: chain D residue 271 ILE Chi-restraints excluded: chain D residue 274 GLU Chi-restraints excluded: chain D residue 276 LEU Chi-restraints excluded: chain D residue 290 VAL Chi-restraints excluded: chain D residue 310 LYS Chi-restraints excluded: chain E residue 38 ILE Chi-restraints excluded: chain E residue 43 SER Chi-restraints excluded: chain E residue 47 LEU Chi-restraints excluded: chain E residue 58 CYS Chi-restraints excluded: chain E residue 97 ARG Chi-restraints excluded: chain E residue 111 VAL Chi-restraints excluded: chain E residue 125 ILE Chi-restraints excluded: chain E residue 136 ASP Chi-restraints excluded: chain E residue 137 LEU Chi-restraints excluded: chain E residue 158 PHE Chi-restraints excluded: chain E residue 160 THR Chi-restraints excluded: chain E residue 187 ASN Chi-restraints excluded: chain E residue 190 LEU Chi-restraints excluded: chain E residue 193 THR Chi-restraints excluded: chain E residue 194 LEU Chi-restraints excluded: chain E residue 201 VAL Chi-restraints excluded: chain E residue 211 THR Chi-restraints excluded: chain E residue 238 THR Chi-restraints excluded: chain E residue 244 ARG Chi-restraints excluded: chain E residue 248 CYS Chi-restraints excluded: chain E residue 258 VAL Chi-restraints excluded: chain E residue 260 LEU Chi-restraints excluded: chain E residue 261 ASP Chi-restraints excluded: chain E residue 271 ILE Chi-restraints excluded: chain E residue 274 GLU Chi-restraints excluded: chain E residue 276 LEU Chi-restraints excluded: chain E residue 277 PHE Chi-restraints excluded: chain E residue 290 VAL Chi-restraints excluded: chain E residue 311 THR Chi-restraints excluded: chain E residue 341 ILE Chi-restraints excluded: chain E residue 342 MET Chi-restraints excluded: chain E residue 352 ILE Chi-restraints excluded: chain E residue 357 LEU Chi-restraints excluded: chain F residue 29 ARG Chi-restraints excluded: chain F residue 38 ILE Chi-restraints excluded: chain F residue 43 SER Chi-restraints excluded: chain F residue 47 LEU Chi-restraints excluded: chain F residue 58 CYS Chi-restraints excluded: chain F residue 111 VAL Chi-restraints excluded: chain F residue 125 ILE Chi-restraints excluded: chain F residue 136 ASP Chi-restraints excluded: chain F residue 137 LEU Chi-restraints excluded: chain F residue 187 ASN Chi-restraints excluded: chain F residue 190 LEU Chi-restraints excluded: chain F residue 194 LEU Chi-restraints excluded: chain F residue 201 VAL Chi-restraints excluded: chain F residue 211 THR Chi-restraints excluded: chain F residue 227 LEU Chi-restraints excluded: chain F residue 230 LEU Chi-restraints excluded: chain F residue 238 THR Chi-restraints excluded: chain F residue 244 ARG Chi-restraints excluded: chain F residue 248 CYS Chi-restraints excluded: chain F residue 258 VAL Chi-restraints excluded: chain F residue 260 LEU Chi-restraints excluded: chain F residue 261 ASP Chi-restraints excluded: chain F residue 274 GLU Chi-restraints excluded: chain F residue 276 LEU Chi-restraints excluded: chain F residue 277 PHE Chi-restraints excluded: chain F residue 290 VAL Chi-restraints excluded: chain F residue 310 LYS Chi-restraints excluded: chain F residue 336 GLU Chi-restraints excluded: chain F residue 341 ILE Chi-restraints excluded: chain G residue 38 ILE Chi-restraints excluded: chain G residue 43 SER Chi-restraints excluded: chain G residue 47 LEU Chi-restraints excluded: chain G residue 58 CYS Chi-restraints excluded: chain G residue 84 VAL Chi-restraints excluded: chain G residue 97 ARG Chi-restraints excluded: chain G residue 111 VAL Chi-restraints excluded: chain G residue 125 ILE Chi-restraints excluded: chain G residue 136 ASP Chi-restraints excluded: chain G residue 137 LEU Chi-restraints excluded: chain G residue 158 PHE Chi-restraints excluded: chain G residue 160 THR Chi-restraints excluded: chain G residue 171 VAL Chi-restraints excluded: chain G residue 187 ASN Chi-restraints excluded: chain G residue 190 LEU Chi-restraints excluded: chain G residue 193 THR Chi-restraints excluded: chain G residue 194 LEU Chi-restraints excluded: chain G residue 201 VAL Chi-restraints excluded: chain G residue 211 THR Chi-restraints excluded: chain G residue 230 LEU Chi-restraints excluded: chain G residue 238 THR Chi-restraints excluded: chain G residue 248 CYS Chi-restraints excluded: chain G residue 258 VAL Chi-restraints excluded: chain G residue 260 LEU Chi-restraints excluded: chain G residue 261 ASP Chi-restraints excluded: chain G residue 274 GLU Chi-restraints excluded: chain G residue 276 LEU Chi-restraints excluded: chain G residue 277 PHE Chi-restraints excluded: chain G residue 290 VAL Chi-restraints excluded: chain G residue 311 THR Chi-restraints excluded: chain G residue 341 ILE Chi-restraints excluded: chain G residue 342 MET Chi-restraints excluded: chain G residue 357 LEU Chi-restraints excluded: chain H residue 29 ARG Chi-restraints excluded: chain H residue 38 ILE Chi-restraints excluded: chain H residue 43 SER Chi-restraints excluded: chain H residue 47 LEU Chi-restraints excluded: chain H residue 58 CYS Chi-restraints excluded: chain H residue 111 VAL Chi-restraints excluded: chain H residue 125 ILE Chi-restraints excluded: chain H residue 136 ASP Chi-restraints excluded: chain H residue 137 LEU Chi-restraints excluded: chain H residue 165 PHE Chi-restraints excluded: chain H residue 187 ASN Chi-restraints excluded: chain H residue 190 LEU Chi-restraints excluded: chain H residue 194 LEU Chi-restraints excluded: chain H residue 201 VAL Chi-restraints excluded: chain H residue 211 THR Chi-restraints excluded: chain H residue 227 LEU Chi-restraints excluded: chain H residue 230 LEU Chi-restraints excluded: chain H residue 238 THR Chi-restraints excluded: chain H residue 244 ARG Chi-restraints excluded: chain H residue 248 CYS Chi-restraints excluded: chain H residue 258 VAL Chi-restraints excluded: chain H residue 260 LEU Chi-restraints excluded: chain H residue 261 ASP Chi-restraints excluded: chain H residue 274 GLU Chi-restraints excluded: chain H residue 276 LEU Chi-restraints excluded: chain H residue 277 PHE Chi-restraints excluded: chain H residue 290 VAL Chi-restraints excluded: chain H residue 336 GLU Chi-restraints excluded: chain H residue 341 ILE Chi-restraints excluded: chain H residue 359 ILE Chi-restraints excluded: chain I residue 38 ILE Chi-restraints excluded: chain I residue 43 SER Chi-restraints excluded: chain I residue 47 LEU Chi-restraints excluded: chain I residue 56 ILE Chi-restraints excluded: chain I residue 84 VAL Chi-restraints excluded: chain I residue 97 ARG Chi-restraints excluded: chain I residue 111 VAL Chi-restraints excluded: chain I residue 125 ILE Chi-restraints excluded: chain I residue 136 ASP Chi-restraints excluded: chain I residue 137 LEU Chi-restraints excluded: chain I residue 158 PHE Chi-restraints excluded: chain I residue 160 THR Chi-restraints excluded: chain I residue 171 VAL Chi-restraints excluded: chain I residue 187 ASN Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain I residue 193 THR Chi-restraints excluded: chain I residue 194 LEU Chi-restraints excluded: chain I residue 201 VAL Chi-restraints excluded: chain I residue 211 THR Chi-restraints excluded: chain I residue 238 THR Chi-restraints excluded: chain I residue 261 ASP Chi-restraints excluded: chain I residue 264 LEU Chi-restraints excluded: chain I residue 274 GLU Chi-restraints excluded: chain I residue 276 LEU Chi-restraints excluded: chain I residue 277 PHE Chi-restraints excluded: chain I residue 290 VAL Chi-restraints excluded: chain I residue 311 THR Chi-restraints excluded: chain I residue 341 ILE Chi-restraints excluded: chain I residue 342 MET Chi-restraints excluded: chain I residue 357 LEU Chi-restraints excluded: chain J residue 29 ARG Chi-restraints excluded: chain J residue 38 ILE Chi-restraints excluded: chain J residue 43 SER Chi-restraints excluded: chain J residue 47 LEU Chi-restraints excluded: chain J residue 58 CYS Chi-restraints excluded: chain J residue 111 VAL Chi-restraints excluded: chain J residue 118 LEU Chi-restraints excluded: chain J residue 125 ILE Chi-restraints excluded: chain J residue 136 ASP Chi-restraints excluded: chain J residue 137 LEU Chi-restraints excluded: chain J residue 187 ASN Chi-restraints excluded: chain J residue 190 LEU Chi-restraints excluded: chain J residue 194 LEU Chi-restraints excluded: chain J residue 201 VAL Chi-restraints excluded: chain J residue 211 THR Chi-restraints excluded: chain J residue 227 LEU Chi-restraints excluded: chain J residue 230 LEU Chi-restraints excluded: chain J residue 238 THR Chi-restraints excluded: chain J residue 244 ARG Chi-restraints excluded: chain J residue 248 CYS Chi-restraints excluded: chain J residue 258 VAL Chi-restraints excluded: chain J residue 260 LEU Chi-restraints excluded: chain J residue 261 ASP Chi-restraints excluded: chain J residue 274 GLU Chi-restraints excluded: chain J residue 276 LEU Chi-restraints excluded: chain J residue 277 PHE Chi-restraints excluded: chain J residue 290 VAL Chi-restraints excluded: chain J residue 310 LYS Chi-restraints excluded: chain J residue 336 GLU Chi-restraints excluded: chain K residue 38 ILE Chi-restraints excluded: chain K residue 43 SER Chi-restraints excluded: chain K residue 47 LEU Chi-restraints excluded: chain K residue 56 ILE Chi-restraints excluded: chain K residue 84 VAL Chi-restraints excluded: chain K residue 111 VAL Chi-restraints excluded: chain K residue 125 ILE Chi-restraints excluded: chain K residue 136 ASP Chi-restraints excluded: chain K residue 137 LEU Chi-restraints excluded: chain K residue 158 PHE Chi-restraints excluded: chain K residue 160 THR Chi-restraints excluded: chain K residue 171 VAL Chi-restraints excluded: chain K residue 187 ASN Chi-restraints excluded: chain K residue 193 THR Chi-restraints excluded: chain K residue 194 LEU Chi-restraints excluded: chain K residue 201 VAL Chi-restraints excluded: chain K residue 211 THR Chi-restraints excluded: chain K residue 238 THR Chi-restraints excluded: chain K residue 244 ARG Chi-restraints excluded: chain K residue 248 CYS Chi-restraints excluded: chain K residue 261 ASP Chi-restraints excluded: chain K residue 274 GLU Chi-restraints excluded: chain K residue 276 LEU Chi-restraints excluded: chain K residue 290 VAL Chi-restraints excluded: chain K residue 311 THR Chi-restraints excluded: chain K residue 330 PHE Chi-restraints excluded: chain K residue 341 ILE Chi-restraints excluded: chain K residue 342 MET Chi-restraints excluded: chain K residue 357 LEU Chi-restraints excluded: chain L residue 29 ARG Chi-restraints excluded: chain L residue 38 ILE Chi-restraints excluded: chain L residue 43 SER Chi-restraints excluded: chain L residue 47 LEU Chi-restraints excluded: chain L residue 58 CYS Chi-restraints excluded: chain L residue 87 ASP Chi-restraints excluded: chain L residue 111 VAL Chi-restraints excluded: chain L residue 118 LEU Chi-restraints excluded: chain L residue 125 ILE Chi-restraints excluded: chain L residue 136 ASP Chi-restraints excluded: chain L residue 137 LEU Chi-restraints excluded: chain L residue 187 ASN Chi-restraints excluded: chain L residue 190 LEU Chi-restraints excluded: chain L residue 194 LEU Chi-restraints excluded: chain L residue 201 VAL Chi-restraints excluded: chain L residue 211 THR Chi-restraints excluded: chain L residue 227 LEU Chi-restraints excluded: chain L residue 230 LEU Chi-restraints excluded: chain L residue 238 THR Chi-restraints excluded: chain L residue 244 ARG Chi-restraints excluded: chain L residue 248 CYS Chi-restraints excluded: chain L residue 258 VAL Chi-restraints excluded: chain L residue 260 LEU Chi-restraints excluded: chain L residue 261 ASP Chi-restraints excluded: chain L residue 274 GLU Chi-restraints excluded: chain L residue 276 LEU Chi-restraints excluded: chain L residue 290 VAL Chi-restraints excluded: chain L residue 310 LYS Chi-restraints excluded: chain M residue 38 ILE Chi-restraints excluded: chain M residue 43 SER Chi-restraints excluded: chain M residue 47 LEU Chi-restraints excluded: chain M residue 58 CYS Chi-restraints excluded: chain M residue 97 ARG Chi-restraints excluded: chain M residue 111 VAL Chi-restraints excluded: chain M residue 125 ILE Chi-restraints excluded: chain M residue 136 ASP Chi-restraints excluded: chain M residue 137 LEU Chi-restraints excluded: chain M residue 158 PHE Chi-restraints excluded: chain M residue 160 THR Chi-restraints excluded: chain M residue 171 VAL Chi-restraints excluded: chain M residue 187 ASN Chi-restraints excluded: chain M residue 190 LEU Chi-restraints excluded: chain M residue 193 THR Chi-restraints excluded: chain M residue 194 LEU Chi-restraints excluded: chain M residue 201 VAL Chi-restraints excluded: chain M residue 211 THR Chi-restraints excluded: chain M residue 230 LEU Chi-restraints excluded: chain M residue 238 THR Chi-restraints excluded: chain M residue 248 CYS Chi-restraints excluded: chain M residue 260 LEU Chi-restraints excluded: chain M residue 261 ASP Chi-restraints excluded: chain M residue 274 GLU Chi-restraints excluded: chain M residue 276 LEU Chi-restraints excluded: chain M residue 277 PHE Chi-restraints excluded: chain M residue 290 VAL Chi-restraints excluded: chain M residue 311 THR Chi-restraints excluded: chain M residue 341 ILE Chi-restraints excluded: chain M residue 342 MET Chi-restraints excluded: chain M residue 352 ILE Chi-restraints excluded: chain M residue 357 LEU Chi-restraints excluded: chain N residue 29 ARG Chi-restraints excluded: chain N residue 38 ILE Chi-restraints excluded: chain N residue 43 SER Chi-restraints excluded: chain N residue 47 LEU Chi-restraints excluded: chain N residue 58 CYS Chi-restraints excluded: chain N residue 87 ASP Chi-restraints excluded: chain N residue 111 VAL Chi-restraints excluded: chain N residue 125 ILE Chi-restraints excluded: chain N residue 136 ASP Chi-restraints excluded: chain N residue 137 LEU Chi-restraints excluded: chain N residue 171 VAL Chi-restraints excluded: chain N residue 187 ASN Chi-restraints excluded: chain N residue 190 LEU Chi-restraints excluded: chain N residue 194 LEU Chi-restraints excluded: chain N residue 201 VAL Chi-restraints excluded: chain N residue 211 THR Chi-restraints excluded: chain N residue 227 LEU Chi-restraints excluded: chain N residue 230 LEU Chi-restraints excluded: chain N residue 238 THR Chi-restraints excluded: chain N residue 244 ARG Chi-restraints excluded: chain N residue 248 CYS Chi-restraints excluded: chain N residue 258 VAL Chi-restraints excluded: chain N residue 260 LEU Chi-restraints excluded: chain N residue 261 ASP Chi-restraints excluded: chain N residue 271 ILE Chi-restraints excluded: chain N residue 274 GLU Chi-restraints excluded: chain N residue 285 VAL Chi-restraints excluded: chain N residue 290 VAL Chi-restraints excluded: chain N residue 310 LYS Chi-restraints excluded: chain N residue 341 ILE Chi-restraints excluded: chain O residue 38 ILE Chi-restraints excluded: chain O residue 43 SER Chi-restraints excluded: chain O residue 47 LEU Chi-restraints excluded: chain O residue 58 CYS Chi-restraints excluded: chain O residue 97 ARG Chi-restraints excluded: chain O residue 111 VAL Chi-restraints excluded: chain O residue 125 ILE Chi-restraints excluded: chain O residue 136 ASP Chi-restraints excluded: chain O residue 137 LEU Chi-restraints excluded: chain O residue 158 PHE Chi-restraints excluded: chain O residue 160 THR Chi-restraints excluded: chain O residue 171 VAL Chi-restraints excluded: chain O residue 187 ASN Chi-restraints excluded: chain O residue 190 LEU Chi-restraints excluded: chain O residue 193 THR Chi-restraints excluded: chain O residue 194 LEU Chi-restraints excluded: chain O residue 201 VAL Chi-restraints excluded: chain O residue 211 THR Chi-restraints excluded: chain O residue 230 LEU Chi-restraints excluded: chain O residue 238 THR Chi-restraints excluded: chain O residue 248 CYS Chi-restraints excluded: chain O residue 261 ASP Chi-restraints excluded: chain O residue 274 GLU Chi-restraints excluded: chain O residue 276 LEU Chi-restraints excluded: chain O residue 277 PHE Chi-restraints excluded: chain O residue 290 VAL Chi-restraints excluded: chain O residue 311 THR Chi-restraints excluded: chain O residue 341 ILE Chi-restraints excluded: chain O residue 342 MET Chi-restraints excluded: chain O residue 357 LEU Chi-restraints excluded: chain P residue 29 ARG Chi-restraints excluded: chain P residue 38 ILE Chi-restraints excluded: chain P residue 43 SER Chi-restraints excluded: chain P residue 47 LEU Chi-restraints excluded: chain P residue 58 CYS Chi-restraints excluded: chain P residue 67 GLN Chi-restraints excluded: chain P residue 87 ASP Chi-restraints excluded: chain P residue 111 VAL Chi-restraints excluded: chain P residue 118 LEU Chi-restraints excluded: chain P residue 125 ILE Chi-restraints excluded: chain P residue 136 ASP Chi-restraints excluded: chain P residue 137 LEU Chi-restraints excluded: chain P residue 165 PHE Chi-restraints excluded: chain P residue 187 ASN Chi-restraints excluded: chain P residue 190 LEU Chi-restraints excluded: chain P residue 194 LEU Chi-restraints excluded: chain P residue 201 VAL Chi-restraints excluded: chain P residue 211 THR Chi-restraints excluded: chain P residue 227 LEU Chi-restraints excluded: chain P residue 230 LEU Chi-restraints excluded: chain P residue 238 THR Chi-restraints excluded: chain P residue 244 ARG Chi-restraints excluded: chain P residue 248 CYS Chi-restraints excluded: chain P residue 258 VAL Chi-restraints excluded: chain P residue 260 LEU Chi-restraints excluded: chain P residue 261 ASP Chi-restraints excluded: chain P residue 271 ILE Chi-restraints excluded: chain P residue 274 GLU Chi-restraints excluded: chain P residue 276 LEU Chi-restraints excluded: chain P residue 290 VAL Chi-restraints excluded: chain P residue 341 ILE Chi-restraints excluded: chain P residue 359 ILE Chi-restraints excluded: chain P residue 364 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 576 random chunks: chunk 187 optimal weight: 5.9990 chunk 501 optimal weight: 6.9990 chunk 110 optimal weight: 6.9990 chunk 326 optimal weight: 7.9990 chunk 137 optimal weight: 20.0000 chunk 557 optimal weight: 20.0000 chunk 462 optimal weight: 8.9990 chunk 258 optimal weight: 3.9990 chunk 46 optimal weight: 0.9980 chunk 184 optimal weight: 0.6980 chunk 292 optimal weight: 0.0870 overall best weight: 2.3562 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 237 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 314 ASN I 206 GLN I 314 ASN K 314 ASN O 314 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7285 moved from start: 0.5548 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.059 48816 Z= 0.235 Angle : 0.773 9.070 66480 Z= 0.387 Chirality : 0.045 0.166 7328 Planarity : 0.005 0.050 8240 Dihedral : 7.060 43.072 6368 Min Nonbonded Distance : 2.108 Molprobity Statistics. All-atom Clashscore : 15.50 Ramachandran Plot: Outliers : 0.56 % Allowed : 9.97 % Favored : 89.47 % Rotamer: Outliers : 8.87 % Allowed : 26.68 % Favored : 64.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.20 % 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: -1.64 (0.11), residues: 5696 helix: 0.22 (0.09), residues: 3552 sheet: -3.43 (0.23), residues: 368 loop : -3.25 (0.14), residues: 1776 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP H 174 HIS 0.004 0.001 HIS I 247 PHE 0.043 0.002 PHE D 242 TYR 0.021 0.002 TYR F 120 ARG 0.008 0.001 ARG D 244 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11392 Ramachandran restraints generated. 5696 Oldfield, 0 Emsley, 5696 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11392 Ramachandran restraints generated. 5696 Oldfield, 0 Emsley, 5696 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2212 residues out of total 5120 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 454 poor density : 1758 time to evaluate : 5.177 Fit side-chains TARDY: cannot create tardy model for: "ASP A 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP B 28 " (corrupted residue). Skipping it. revert: symmetry clash TARDY: cannot create tardy model for: "ASP C 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP D 28 " (corrupted residue). Skipping it. TARDY: cannot create tardy model for: "ASP E 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP F 28 " (corrupted residue). Skipping it. TARDY: cannot create tardy model for: "ASP G 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP H 28 " (corrupted residue). Skipping it. TARDY: cannot create tardy model for: "ASP I 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP J 28 " (corrupted residue). Skipping it. revert: symmetry clash TARDY: cannot create tardy model for: "ASP K 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP L 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP M 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP N 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP O 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP P 28 " (corrupted residue). Skipping it. revert: symmetry clash REVERT: A 17 ARG cc_start: 0.7324 (ttt180) cc_final: 0.6785 (tmt170) REVERT: A 29 ARG cc_start: 0.7877 (tpt-90) cc_final: 0.7542 (tpt-90) REVERT: A 117 PHE cc_start: 0.7698 (t80) cc_final: 0.7429 (t80) REVERT: A 121 ILE cc_start: 0.8300 (mt) cc_final: 0.7837 (mt) REVERT: A 150 GLU cc_start: 0.8902 (tp30) cc_final: 0.8543 (tm-30) REVERT: A 158 PHE cc_start: 0.8181 (OUTLIER) cc_final: 0.7942 (t80) REVERT: A 166 GLU cc_start: 0.8660 (tp30) cc_final: 0.8116 (tp30) REVERT: A 341 ILE cc_start: 0.8457 (OUTLIER) cc_final: 0.8254 (pp) REVERT: A 359 ILE cc_start: 0.9157 (mm) cc_final: 0.8955 (mm) REVERT: B 92 PHE cc_start: 0.6381 (m-80) cc_final: 0.5981 (m-80) REVERT: B 118 LEU cc_start: 0.8656 (OUTLIER) cc_final: 0.8374 (tp) REVERT: B 142 LYS cc_start: 0.9280 (mmmt) cc_final: 0.8918 (tptt) REVERT: B 157 LYS cc_start: 0.8875 (mmmt) cc_final: 0.8545 (mmmt) REVERT: B 166 GLU cc_start: 0.8450 (tp30) cc_final: 0.8100 (tp30) REVERT: B 207 PHE cc_start: 0.8842 (t80) cc_final: 0.8546 (t80) REVERT: B 230 LEU cc_start: 0.8779 (OUTLIER) cc_final: 0.8432 (tt) REVERT: B 345 MET cc_start: 0.9039 (mmt) cc_final: 0.8624 (mmt) REVERT: C 17 ARG cc_start: 0.7255 (ttt180) cc_final: 0.6740 (tmt170) REVERT: C 29 ARG cc_start: 0.7871 (tpt-90) cc_final: 0.7511 (tpt-90) REVERT: C 63 GLN cc_start: 0.8634 (pm20) cc_final: 0.8366 (pm20) REVERT: C 94 GLU cc_start: 0.7987 (mm-30) cc_final: 0.7760 (mm-30) REVERT: C 117 PHE cc_start: 0.7705 (t80) cc_final: 0.7420 (t80) REVERT: C 121 ILE cc_start: 0.8305 (mt) cc_final: 0.7846 (mt) REVERT: C 150 GLU cc_start: 0.8919 (tp30) cc_final: 0.8561 (tm-30) REVERT: C 158 PHE cc_start: 0.8350 (OUTLIER) cc_final: 0.8044 (t80) REVERT: C 166 GLU cc_start: 0.8651 (tp30) cc_final: 0.8275 (tp30) REVERT: C 341 ILE cc_start: 0.8475 (OUTLIER) cc_final: 0.8269 (pp) REVERT: C 365 CYS cc_start: 0.5767 (t) cc_final: 0.5522 (t) REVERT: C 366 GLN cc_start: 0.8535 (mm-40) cc_final: 0.8240 (tp40) REVERT: D 118 LEU cc_start: 0.8691 (tp) cc_final: 0.8403 (tp) REVERT: D 142 LYS cc_start: 0.9273 (mmmt) cc_final: 0.8905 (tptt) REVERT: D 157 LYS cc_start: 0.8865 (mmmt) cc_final: 0.8569 (mmmt) REVERT: D 166 GLU cc_start: 0.8529 (tp30) cc_final: 0.8140 (tp30) REVERT: D 230 LEU cc_start: 0.8819 (OUTLIER) cc_final: 0.8483 (tt) REVERT: D 339 LEU cc_start: 0.8775 (tp) cc_final: 0.8534 (tp) REVERT: D 345 MET cc_start: 0.9021 (mmt) cc_final: 0.8732 (mmt) REVERT: E 17 ARG cc_start: 0.7249 (ttt180) cc_final: 0.6714 (tmt170) REVERT: E 29 ARG cc_start: 0.7872 (tpt-90) cc_final: 0.7546 (tpt-90) REVERT: E 117 PHE cc_start: 0.7702 (t80) cc_final: 0.7426 (t80) REVERT: E 121 ILE cc_start: 0.8317 (mt) cc_final: 0.7858 (mt) REVERT: E 150 GLU cc_start: 0.8909 (tp30) cc_final: 0.8546 (tm-30) REVERT: E 158 PHE cc_start: 0.8333 (OUTLIER) cc_final: 0.8010 (t80) REVERT: E 166 GLU cc_start: 0.8642 (tp30) cc_final: 0.8261 (tp30) REVERT: E 341 ILE cc_start: 0.8470 (OUTLIER) cc_final: 0.8262 (pp) REVERT: E 365 CYS cc_start: 0.5798 (t) cc_final: 0.5444 (t) REVERT: F 118 LEU cc_start: 0.8598 (OUTLIER) cc_final: 0.8298 (tp) REVERT: F 121 ILE cc_start: 0.8438 (mt) cc_final: 0.8228 (mt) REVERT: F 142 LYS cc_start: 0.9277 (mmmt) cc_final: 0.8911 (tptt) REVERT: F 157 LYS cc_start: 0.8951 (mmmt) cc_final: 0.8704 (mmmt) REVERT: F 166 GLU cc_start: 0.8463 (tp30) cc_final: 0.8083 (tp30) REVERT: F 230 LEU cc_start: 0.8779 (OUTLIER) cc_final: 0.8424 (tt) REVERT: F 274 GLU cc_start: 0.6469 (OUTLIER) cc_final: 0.5883 (mp0) REVERT: F 345 MET cc_start: 0.8951 (mmt) cc_final: 0.8714 (mmt) REVERT: G 17 ARG cc_start: 0.7252 (ttt180) cc_final: 0.6720 (tmt170) REVERT: G 29 ARG cc_start: 0.7887 (tpt-90) cc_final: 0.7664 (tpt170) REVERT: G 117 PHE cc_start: 0.7697 (t80) cc_final: 0.7427 (t80) REVERT: G 121 ILE cc_start: 0.8299 (mt) cc_final: 0.7842 (mt) REVERT: G 150 GLU cc_start: 0.8918 (tp30) cc_final: 0.8558 (tm-30) REVERT: G 158 PHE cc_start: 0.8355 (OUTLIER) cc_final: 0.8006 (t80) REVERT: G 166 GLU cc_start: 0.8641 (tp30) cc_final: 0.8260 (tp30) REVERT: G 341 ILE cc_start: 0.8469 (OUTLIER) cc_final: 0.8256 (pp) REVERT: G 365 CYS cc_start: 0.5853 (t) cc_final: 0.5439 (t) REVERT: H 67 GLN cc_start: 0.8660 (mm110) cc_final: 0.8398 (tm-30) REVERT: H 118 LEU cc_start: 0.8592 (OUTLIER) cc_final: 0.8262 (tp) REVERT: H 142 LYS cc_start: 0.9286 (mmmt) cc_final: 0.8930 (tptt) REVERT: H 157 LYS cc_start: 0.8858 (mmmt) cc_final: 0.8597 (mmmt) REVERT: H 166 GLU cc_start: 0.8447 (tp30) cc_final: 0.8111 (tp30) REVERT: H 207 PHE cc_start: 0.8801 (t80) cc_final: 0.8443 (t80) REVERT: H 230 LEU cc_start: 0.8783 (OUTLIER) cc_final: 0.8441 (tt) REVERT: H 274 GLU cc_start: 0.6494 (OUTLIER) cc_final: 0.5918 (mp0) REVERT: H 345 MET cc_start: 0.8960 (mmt) cc_final: 0.8715 (mmt) REVERT: I 17 ARG cc_start: 0.7293 (ttt180) cc_final: 0.6758 (tmt170) REVERT: I 29 ARG cc_start: 0.7869 (tpt-90) cc_final: 0.7582 (tpt-90) REVERT: I 63 GLN cc_start: 0.8642 (pm20) cc_final: 0.8373 (pm20) REVERT: I 75 TYR cc_start: 0.8023 (t80) cc_final: 0.7410 (t80) REVERT: I 142 LYS cc_start: 0.9230 (mmmt) cc_final: 0.8868 (tptt) REVERT: I 150 GLU cc_start: 0.8894 (tp30) cc_final: 0.8563 (tm-30) REVERT: I 158 PHE cc_start: 0.8335 (OUTLIER) cc_final: 0.8015 (t80) REVERT: I 166 GLU cc_start: 0.8606 (tp30) cc_final: 0.8240 (tp30) REVERT: I 309 GLN cc_start: 0.8902 (pt0) cc_final: 0.8447 (pm20) REVERT: I 341 ILE cc_start: 0.8533 (OUTLIER) cc_final: 0.8321 (pp) REVERT: I 365 CYS cc_start: 0.5753 (t) cc_final: 0.5521 (t) REVERT: I 366 GLN cc_start: 0.8527 (mm-40) cc_final: 0.8261 (tp40) REVERT: J 92 PHE cc_start: 0.6655 (m-80) cc_final: 0.6275 (p90) REVERT: J 118 LEU cc_start: 0.8683 (OUTLIER) cc_final: 0.8366 (tp) REVERT: J 142 LYS cc_start: 0.9241 (mmmt) cc_final: 0.8877 (tppt) REVERT: J 157 LYS cc_start: 0.8859 (mmmt) cc_final: 0.8595 (mmmt) REVERT: J 166 GLU cc_start: 0.8515 (tp30) cc_final: 0.8126 (tp30) REVERT: J 207 PHE cc_start: 0.8942 (t80) cc_final: 0.8639 (t80) REVERT: J 230 LEU cc_start: 0.8779 (OUTLIER) cc_final: 0.8430 (tt) REVERT: J 345 MET cc_start: 0.9026 (mmt) cc_final: 0.8624 (mmt) REVERT: K 17 ARG cc_start: 0.7321 (ttt180) cc_final: 0.6785 (tmt170) REVERT: K 29 ARG cc_start: 0.7885 (tpt-90) cc_final: 0.7588 (tpt-90) REVERT: K 41 VAL cc_start: 0.8474 (p) cc_final: 0.8194 (p) REVERT: K 63 GLN cc_start: 0.8622 (pm20) cc_final: 0.8360 (pm20) REVERT: K 70 ASN cc_start: 0.8843 (t0) cc_final: 0.8504 (t0) REVERT: K 75 TYR cc_start: 0.8260 (t80) cc_final: 0.7634 (t80) REVERT: K 117 PHE cc_start: 0.7757 (t80) cc_final: 0.7506 (t80) REVERT: K 121 ILE cc_start: 0.8279 (mt) cc_final: 0.7832 (mt) REVERT: K 142 LYS cc_start: 0.9230 (mmmt) cc_final: 0.8816 (tppt) REVERT: K 150 GLU cc_start: 0.8909 (tp30) cc_final: 0.8546 (tm-30) REVERT: K 157 LYS cc_start: 0.8585 (mmtt) cc_final: 0.8326 (mmmt) REVERT: K 166 GLU cc_start: 0.9277 (tt0) cc_final: 0.8880 (tp30) REVERT: K 186 ARG cc_start: 0.8384 (mtt-85) cc_final: 0.7982 (mmt90) REVERT: K 227 LEU cc_start: 0.8722 (mm) cc_final: 0.8456 (mm) REVERT: K 244 ARG cc_start: 0.8448 (OUTLIER) cc_final: 0.8162 (mtt-85) REVERT: K 247 HIS cc_start: 0.8030 (m90) cc_final: 0.7616 (m170) REVERT: K 254 ARG cc_start: 0.6495 (mtt180) cc_final: 0.6237 (mtt180) REVERT: K 309 GLN cc_start: 0.8935 (pt0) cc_final: 0.8580 (pm20) REVERT: K 341 ILE cc_start: 0.8522 (OUTLIER) cc_final: 0.8248 (pp) REVERT: K 366 GLN cc_start: 0.8502 (mm-40) cc_final: 0.8112 (tp40) REVERT: L 67 GLN cc_start: 0.8624 (mm110) cc_final: 0.8401 (tm-30) REVERT: L 118 LEU cc_start: 0.8690 (tp) cc_final: 0.8406 (tp) REVERT: L 142 LYS cc_start: 0.9282 (mmmt) cc_final: 0.8924 (tptt) REVERT: L 157 LYS cc_start: 0.8866 (mmmt) cc_final: 0.8632 (mmmt) REVERT: L 166 GLU cc_start: 0.8533 (tp30) cc_final: 0.8145 (tp30) REVERT: L 207 PHE cc_start: 0.8942 (t80) cc_final: 0.8641 (t80) REVERT: L 230 LEU cc_start: 0.8776 (OUTLIER) cc_final: 0.8431 (tt) REVERT: L 345 MET cc_start: 0.9021 (mmt) cc_final: 0.8633 (mmt) REVERT: M 17 ARG cc_start: 0.7248 (ttt180) cc_final: 0.6716 (tmt170) REVERT: M 29 ARG cc_start: 0.7883 (tpt-90) cc_final: 0.7543 (tpt-90) REVERT: M 117 PHE cc_start: 0.7716 (t80) cc_final: 0.7427 (t80) REVERT: M 121 ILE cc_start: 0.8311 (mt) cc_final: 0.7853 (mt) REVERT: M 150 GLU cc_start: 0.8918 (tp30) cc_final: 0.8559 (tm-30) REVERT: M 158 PHE cc_start: 0.8325 (OUTLIER) cc_final: 0.8007 (t80) REVERT: M 166 GLU cc_start: 0.8644 (tp30) cc_final: 0.8262 (tp30) REVERT: M 341 ILE cc_start: 0.8463 (OUTLIER) cc_final: 0.8255 (pp) REVERT: M 365 CYS cc_start: 0.5808 (t) cc_final: 0.5419 (t) REVERT: N 118 LEU cc_start: 0.8592 (OUTLIER) cc_final: 0.8291 (tp) REVERT: N 121 ILE cc_start: 0.8366 (mt) cc_final: 0.8156 (mt) REVERT: N 142 LYS cc_start: 0.9286 (mmmt) cc_final: 0.8940 (tptt) REVERT: N 157 LYS cc_start: 0.8947 (mmmt) cc_final: 0.8694 (mmmt) REVERT: N 166 GLU cc_start: 0.8526 (tp30) cc_final: 0.8148 (tp30) REVERT: N 207 PHE cc_start: 0.8797 (t80) cc_final: 0.8439 (t80) REVERT: N 230 LEU cc_start: 0.8775 (OUTLIER) cc_final: 0.8427 (tt) REVERT: N 345 MET cc_start: 0.8968 (mmt) cc_final: 0.8711 (mmt) REVERT: N 364 ILE cc_start: 0.7867 (tt) cc_final: 0.7621 (tt) REVERT: O 17 ARG cc_start: 0.7246 (ttt180) cc_final: 0.6712 (tmt170) REVERT: O 29 ARG cc_start: 0.7886 (tpt-90) cc_final: 0.7546 (tpt-90) REVERT: O 117 PHE cc_start: 0.7703 (t80) cc_final: 0.7430 (t80) REVERT: O 121 ILE cc_start: 0.8305 (mt) cc_final: 0.7848 (mt) REVERT: O 142 LYS cc_start: 0.9227 (mmmt) cc_final: 0.8825 (tppt) REVERT: O 150 GLU cc_start: 0.8904 (tp30) cc_final: 0.8547 (tm-30) REVERT: O 158 PHE cc_start: 0.8344 (OUTLIER) cc_final: 0.8035 (t80) REVERT: O 166 GLU cc_start: 0.8647 (tp30) cc_final: 0.8271 (tp30) REVERT: O 341 ILE cc_start: 0.8465 (OUTLIER) cc_final: 0.8250 (pp) REVERT: O 365 CYS cc_start: 0.5815 (t) cc_final: 0.5415 (t) REVERT: P 92 PHE cc_start: 0.6646 (m-80) cc_final: 0.6258 (p90) REVERT: P 118 LEU cc_start: 0.8669 (OUTLIER) cc_final: 0.8391 (tp) REVERT: P 142 LYS cc_start: 0.9267 (mmmt) cc_final: 0.8928 (tptt) REVERT: P 157 LYS cc_start: 0.8869 (mmmt) cc_final: 0.8632 (mmmt) REVERT: P 166 GLU cc_start: 0.8426 (tp30) cc_final: 0.8076 (tp30) REVERT: P 207 PHE cc_start: 0.8847 (t80) cc_final: 0.8572 (t80) REVERT: P 230 LEU cc_start: 0.8781 (OUTLIER) cc_final: 0.8442 (tt) REVERT: P 345 MET cc_start: 0.8965 (mmt) cc_final: 0.8716 (mmt) outliers start: 454 outliers final: 320 residues processed: 1942 average time/residue: 0.5585 time to fit residues: 1848.6455 Evaluate side-chains 1981 residues out of total 5120 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 352 poor density : 1629 time to evaluate : 5.506 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 43 SER Chi-restraints excluded: chain A residue 47 LEU Chi-restraints excluded: chain A residue 58 CYS Chi-restraints excluded: chain A residue 84 VAL Chi-restraints excluded: chain A residue 97 ARG Chi-restraints excluded: chain A residue 111 VAL Chi-restraints excluded: chain A residue 136 ASP Chi-restraints excluded: chain A residue 158 PHE Chi-restraints excluded: chain A residue 171 VAL Chi-restraints excluded: chain A residue 187 ASN Chi-restraints excluded: chain A residue 190 LEU Chi-restraints excluded: chain A residue 201 VAL Chi-restraints excluded: chain A residue 211 THR Chi-restraints excluded: chain A residue 230 LEU Chi-restraints excluded: chain A residue 238 THR Chi-restraints excluded: chain A residue 248 CYS Chi-restraints excluded: chain A residue 274 GLU Chi-restraints excluded: chain A residue 276 LEU Chi-restraints excluded: chain A residue 277 PHE Chi-restraints excluded: chain A residue 290 VAL Chi-restraints excluded: chain A residue 311 THR Chi-restraints excluded: chain A residue 341 ILE Chi-restraints excluded: chain A residue 342 MET Chi-restraints excluded: chain B residue 29 ARG Chi-restraints excluded: chain B residue 43 SER Chi-restraints excluded: chain B residue 111 VAL Chi-restraints excluded: chain B residue 118 LEU Chi-restraints excluded: chain B residue 136 ASP Chi-restraints excluded: chain B residue 137 LEU Chi-restraints excluded: chain B residue 187 ASN Chi-restraints excluded: chain B residue 190 LEU Chi-restraints excluded: chain B residue 201 VAL Chi-restraints excluded: chain B residue 211 THR Chi-restraints excluded: chain B residue 213 LEU Chi-restraints excluded: chain B residue 230 LEU Chi-restraints excluded: chain B residue 238 THR Chi-restraints excluded: chain B residue 244 ARG Chi-restraints excluded: chain B residue 258 VAL Chi-restraints excluded: chain B residue 261 ASP Chi-restraints excluded: chain B residue 274 GLU Chi-restraints excluded: chain B residue 277 PHE Chi-restraints excluded: chain B residue 285 VAL Chi-restraints excluded: chain B residue 290 VAL Chi-restraints excluded: chain C residue 43 SER Chi-restraints excluded: chain C residue 47 LEU Chi-restraints excluded: chain C residue 56 ILE Chi-restraints excluded: chain C residue 58 CYS Chi-restraints excluded: chain C residue 97 ARG Chi-restraints excluded: chain C residue 111 VAL Chi-restraints excluded: chain C residue 158 PHE Chi-restraints excluded: chain C residue 160 THR Chi-restraints excluded: chain C residue 187 ASN Chi-restraints excluded: chain C residue 190 LEU Chi-restraints excluded: chain C residue 194 LEU Chi-restraints excluded: chain C residue 201 VAL Chi-restraints excluded: chain C residue 211 THR Chi-restraints excluded: chain C residue 230 LEU Chi-restraints excluded: chain C residue 238 THR Chi-restraints excluded: chain C residue 274 GLU Chi-restraints excluded: chain C residue 276 LEU Chi-restraints excluded: chain C residue 277 PHE Chi-restraints excluded: chain C residue 290 VAL Chi-restraints excluded: chain C residue 311 THR Chi-restraints excluded: chain C residue 341 ILE Chi-restraints excluded: chain C residue 342 MET Chi-restraints excluded: chain D residue 29 ARG Chi-restraints excluded: chain D residue 43 SER Chi-restraints excluded: chain D residue 60 THR Chi-restraints excluded: chain D residue 111 VAL Chi-restraints excluded: chain D residue 136 ASP Chi-restraints excluded: chain D residue 137 LEU Chi-restraints excluded: chain D residue 187 ASN Chi-restraints excluded: chain D residue 190 LEU Chi-restraints excluded: chain D residue 201 VAL Chi-restraints excluded: chain D residue 211 THR Chi-restraints excluded: chain D residue 213 LEU Chi-restraints excluded: chain D residue 221 LEU Chi-restraints excluded: chain D residue 230 LEU Chi-restraints excluded: chain D residue 238 THR Chi-restraints excluded: chain D residue 258 VAL Chi-restraints excluded: chain D residue 261 ASP Chi-restraints excluded: chain D residue 277 PHE Chi-restraints excluded: chain D residue 285 VAL Chi-restraints excluded: chain D residue 290 VAL Chi-restraints excluded: chain E residue 43 SER Chi-restraints excluded: chain E residue 47 LEU Chi-restraints excluded: chain E residue 58 CYS Chi-restraints excluded: chain E residue 97 ARG Chi-restraints excluded: chain E residue 111 VAL Chi-restraints excluded: chain E residue 125 ILE Chi-restraints excluded: chain E residue 136 ASP Chi-restraints excluded: chain E residue 158 PHE Chi-restraints excluded: chain E residue 160 THR Chi-restraints excluded: chain E residue 171 VAL Chi-restraints excluded: chain E residue 187 ASN Chi-restraints excluded: chain E residue 190 LEU Chi-restraints excluded: chain E residue 194 LEU Chi-restraints excluded: chain E residue 201 VAL Chi-restraints excluded: chain E residue 230 LEU Chi-restraints excluded: chain E residue 238 THR Chi-restraints excluded: chain E residue 244 ARG Chi-restraints excluded: chain E residue 274 GLU Chi-restraints excluded: chain E residue 277 PHE Chi-restraints excluded: chain E residue 290 VAL Chi-restraints excluded: chain E residue 311 THR Chi-restraints excluded: chain E residue 341 ILE Chi-restraints excluded: chain E residue 342 MET Chi-restraints excluded: chain F residue 29 ARG Chi-restraints excluded: chain F residue 38 ILE Chi-restraints excluded: chain F residue 43 SER Chi-restraints excluded: chain F residue 111 VAL Chi-restraints excluded: chain F residue 118 LEU Chi-restraints excluded: chain F residue 136 ASP Chi-restraints excluded: chain F residue 137 LEU Chi-restraints excluded: chain F residue 187 ASN Chi-restraints excluded: chain F residue 190 LEU Chi-restraints excluded: chain F residue 201 VAL Chi-restraints excluded: chain F residue 211 THR Chi-restraints excluded: chain F residue 213 LEU Chi-restraints excluded: chain F residue 221 LEU Chi-restraints excluded: chain F residue 230 LEU Chi-restraints excluded: chain F residue 238 THR Chi-restraints excluded: chain F residue 244 ARG Chi-restraints excluded: chain F residue 258 VAL Chi-restraints excluded: chain F residue 261 ASP Chi-restraints excluded: chain F residue 274 GLU Chi-restraints excluded: chain F residue 277 PHE Chi-restraints excluded: chain F residue 285 VAL Chi-restraints excluded: chain F residue 290 VAL Chi-restraints excluded: chain G residue 43 SER Chi-restraints excluded: chain G residue 47 LEU Chi-restraints excluded: chain G residue 58 CYS Chi-restraints excluded: chain G residue 84 VAL Chi-restraints excluded: chain G residue 97 ARG Chi-restraints excluded: chain G residue 111 VAL Chi-restraints excluded: chain G residue 125 ILE Chi-restraints excluded: chain G residue 136 ASP Chi-restraints excluded: chain G residue 158 PHE Chi-restraints excluded: chain G residue 160 THR Chi-restraints excluded: chain G residue 171 VAL Chi-restraints excluded: chain G residue 187 ASN Chi-restraints excluded: chain G residue 190 LEU Chi-restraints excluded: chain G residue 194 LEU Chi-restraints excluded: chain G residue 201 VAL Chi-restraints excluded: chain G residue 211 THR Chi-restraints excluded: chain G residue 230 LEU Chi-restraints excluded: chain G residue 238 THR Chi-restraints excluded: chain G residue 258 VAL Chi-restraints excluded: chain G residue 274 GLU Chi-restraints excluded: chain G residue 276 LEU Chi-restraints excluded: chain G residue 277 PHE Chi-restraints excluded: chain G residue 290 VAL Chi-restraints excluded: chain G residue 311 THR Chi-restraints excluded: chain G residue 314 ASN Chi-restraints excluded: chain G residue 341 ILE Chi-restraints excluded: chain G residue 342 MET Chi-restraints excluded: chain H residue 29 ARG Chi-restraints excluded: chain H residue 38 ILE Chi-restraints excluded: chain H residue 43 SER Chi-restraints excluded: chain H residue 111 VAL Chi-restraints excluded: chain H residue 118 LEU Chi-restraints excluded: chain H residue 136 ASP Chi-restraints excluded: chain H residue 137 LEU Chi-restraints excluded: chain H residue 187 ASN Chi-restraints excluded: chain H residue 190 LEU Chi-restraints excluded: chain H residue 194 LEU Chi-restraints excluded: chain H residue 201 VAL Chi-restraints excluded: chain H residue 211 THR Chi-restraints excluded: chain H residue 213 LEU Chi-restraints excluded: chain H residue 230 LEU Chi-restraints excluded: chain H residue 238 THR Chi-restraints excluded: chain H residue 244 ARG Chi-restraints excluded: chain H residue 258 VAL Chi-restraints excluded: chain H residue 261 ASP Chi-restraints excluded: chain H residue 274 GLU Chi-restraints excluded: chain H residue 277 PHE Chi-restraints excluded: chain H residue 285 VAL Chi-restraints excluded: chain H residue 290 VAL Chi-restraints excluded: chain I residue 43 SER Chi-restraints excluded: chain I residue 47 LEU Chi-restraints excluded: chain I residue 56 ILE Chi-restraints excluded: chain I residue 58 CYS Chi-restraints excluded: chain I residue 84 VAL Chi-restraints excluded: chain I residue 97 ARG Chi-restraints excluded: chain I residue 111 VAL Chi-restraints excluded: chain I residue 125 ILE Chi-restraints excluded: chain I residue 136 ASP Chi-restraints excluded: chain I residue 158 PHE Chi-restraints excluded: chain I residue 160 THR Chi-restraints excluded: chain I residue 171 VAL Chi-restraints excluded: chain I residue 187 ASN Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain I residue 201 VAL Chi-restraints excluded: chain I residue 211 THR Chi-restraints excluded: chain I residue 213 LEU Chi-restraints excluded: chain I residue 238 THR Chi-restraints excluded: chain I residue 264 LEU Chi-restraints excluded: chain I residue 274 GLU Chi-restraints excluded: chain I residue 276 LEU Chi-restraints excluded: chain I residue 277 PHE Chi-restraints excluded: chain I residue 290 VAL Chi-restraints excluded: chain I residue 311 THR Chi-restraints excluded: chain I residue 314 ASN Chi-restraints excluded: chain I residue 341 ILE Chi-restraints excluded: chain I residue 342 MET Chi-restraints excluded: chain J residue 29 ARG Chi-restraints excluded: chain J residue 43 SER Chi-restraints excluded: chain J residue 111 VAL Chi-restraints excluded: chain J residue 118 LEU Chi-restraints excluded: chain J residue 136 ASP Chi-restraints excluded: chain J residue 137 LEU Chi-restraints excluded: chain J residue 187 ASN Chi-restraints excluded: chain J residue 190 LEU Chi-restraints excluded: chain J residue 194 LEU Chi-restraints excluded: chain J residue 201 VAL Chi-restraints excluded: chain J residue 211 THR Chi-restraints excluded: chain J residue 213 LEU Chi-restraints excluded: chain J residue 230 LEU Chi-restraints excluded: chain J residue 238 THR Chi-restraints excluded: chain J residue 244 ARG Chi-restraints excluded: chain J residue 258 VAL Chi-restraints excluded: chain J residue 261 ASP Chi-restraints excluded: chain J residue 274 GLU Chi-restraints excluded: chain J residue 277 PHE Chi-restraints excluded: chain J residue 290 VAL Chi-restraints excluded: chain K residue 43 SER Chi-restraints excluded: chain K residue 56 ILE Chi-restraints excluded: chain K residue 58 CYS Chi-restraints excluded: chain K residue 84 VAL Chi-restraints excluded: chain K residue 111 VAL Chi-restraints excluded: chain K residue 136 ASP Chi-restraints excluded: chain K residue 158 PHE Chi-restraints excluded: chain K residue 160 THR Chi-restraints excluded: chain K residue 190 LEU Chi-restraints excluded: chain K residue 201 VAL Chi-restraints excluded: chain K residue 211 THR Chi-restraints excluded: chain K residue 238 THR Chi-restraints excluded: chain K residue 244 ARG Chi-restraints excluded: chain K residue 261 ASP Chi-restraints excluded: chain K residue 276 LEU Chi-restraints excluded: chain K residue 277 PHE Chi-restraints excluded: chain K residue 290 VAL Chi-restraints excluded: chain K residue 311 THR Chi-restraints excluded: chain K residue 314 ASN Chi-restraints excluded: chain K residue 336 GLU Chi-restraints excluded: chain K residue 341 ILE Chi-restraints excluded: chain K residue 342 MET Chi-restraints excluded: chain L residue 29 ARG Chi-restraints excluded: chain L residue 43 SER Chi-restraints excluded: chain L residue 111 VAL Chi-restraints excluded: chain L residue 136 ASP Chi-restraints excluded: chain L residue 137 LEU Chi-restraints excluded: chain L residue 187 ASN Chi-restraints excluded: chain L residue 190 LEU Chi-restraints excluded: chain L residue 201 VAL Chi-restraints excluded: chain L residue 211 THR Chi-restraints excluded: chain L residue 213 LEU Chi-restraints excluded: chain L residue 221 LEU Chi-restraints excluded: chain L residue 230 LEU Chi-restraints excluded: chain L residue 238 THR Chi-restraints excluded: chain L residue 244 ARG Chi-restraints excluded: chain L residue 258 VAL Chi-restraints excluded: chain L residue 261 ASP Chi-restraints excluded: chain L residue 274 GLU Chi-restraints excluded: chain L residue 277 PHE Chi-restraints excluded: chain L residue 290 VAL Chi-restraints excluded: chain M residue 43 SER Chi-restraints excluded: chain M residue 58 CYS Chi-restraints excluded: chain M residue 97 ARG Chi-restraints excluded: chain M residue 111 VAL Chi-restraints excluded: chain M residue 136 ASP Chi-restraints excluded: chain M residue 158 PHE Chi-restraints excluded: chain M residue 160 THR Chi-restraints excluded: chain M residue 171 VAL Chi-restraints excluded: chain M residue 190 LEU Chi-restraints excluded: chain M residue 201 VAL Chi-restraints excluded: chain M residue 211 THR Chi-restraints excluded: chain M residue 230 LEU Chi-restraints excluded: chain M residue 238 THR Chi-restraints excluded: chain M residue 274 GLU Chi-restraints excluded: chain M residue 276 LEU Chi-restraints excluded: chain M residue 277 PHE Chi-restraints excluded: chain M residue 290 VAL Chi-restraints excluded: chain M residue 311 THR Chi-restraints excluded: chain M residue 341 ILE Chi-restraints excluded: chain M residue 342 MET Chi-restraints excluded: chain N residue 29 ARG Chi-restraints excluded: chain N residue 38 ILE Chi-restraints excluded: chain N residue 43 SER Chi-restraints excluded: chain N residue 58 CYS Chi-restraints excluded: chain N residue 60 THR Chi-restraints excluded: chain N residue 111 VAL Chi-restraints excluded: chain N residue 118 LEU Chi-restraints excluded: chain N residue 136 ASP Chi-restraints excluded: chain N residue 137 LEU Chi-restraints excluded: chain N residue 187 ASN Chi-restraints excluded: chain N residue 190 LEU Chi-restraints excluded: chain N residue 201 VAL Chi-restraints excluded: chain N residue 211 THR Chi-restraints excluded: chain N residue 221 LEU Chi-restraints excluded: chain N residue 230 LEU Chi-restraints excluded: chain N residue 238 THR Chi-restraints excluded: chain N residue 244 ARG Chi-restraints excluded: chain N residue 258 VAL Chi-restraints excluded: chain N residue 261 ASP Chi-restraints excluded: chain N residue 274 GLU Chi-restraints excluded: chain N residue 290 VAL Chi-restraints excluded: chain N residue 310 LYS Chi-restraints excluded: chain O residue 43 SER Chi-restraints excluded: chain O residue 58 CYS Chi-restraints excluded: chain O residue 97 ARG Chi-restraints excluded: chain O residue 111 VAL Chi-restraints excluded: chain O residue 125 ILE Chi-restraints excluded: chain O residue 136 ASP Chi-restraints excluded: chain O residue 158 PHE Chi-restraints excluded: chain O residue 160 THR Chi-restraints excluded: chain O residue 171 VAL Chi-restraints excluded: chain O residue 190 LEU Chi-restraints excluded: chain O residue 194 LEU Chi-restraints excluded: chain O residue 201 VAL Chi-restraints excluded: chain O residue 211 THR Chi-restraints excluded: chain O residue 230 LEU Chi-restraints excluded: chain O residue 238 THR Chi-restraints excluded: chain O residue 274 GLU Chi-restraints excluded: chain O residue 276 LEU Chi-restraints excluded: chain O residue 277 PHE Chi-restraints excluded: chain O residue 290 VAL Chi-restraints excluded: chain O residue 311 THR Chi-restraints excluded: chain O residue 314 ASN Chi-restraints excluded: chain O residue 341 ILE Chi-restraints excluded: chain O residue 342 MET Chi-restraints excluded: chain P residue 29 ARG Chi-restraints excluded: chain P residue 43 SER Chi-restraints excluded: chain P residue 111 VAL Chi-restraints excluded: chain P residue 118 LEU Chi-restraints excluded: chain P residue 136 ASP Chi-restraints excluded: chain P residue 137 LEU Chi-restraints excluded: chain P residue 171 VAL Chi-restraints excluded: chain P residue 187 ASN Chi-restraints excluded: chain P residue 190 LEU Chi-restraints excluded: chain P residue 194 LEU Chi-restraints excluded: chain P residue 201 VAL Chi-restraints excluded: chain P residue 211 THR Chi-restraints excluded: chain P residue 221 LEU Chi-restraints excluded: chain P residue 230 LEU Chi-restraints excluded: chain P residue 238 THR Chi-restraints excluded: chain P residue 244 ARG Chi-restraints excluded: chain P residue 258 VAL Chi-restraints excluded: chain P residue 261 ASP Chi-restraints excluded: chain P residue 274 GLU Chi-restraints excluded: chain P residue 285 VAL Chi-restraints excluded: chain P residue 290 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 576 random chunks: chunk 537 optimal weight: 10.0000 chunk 62 optimal weight: 0.9980 chunk 317 optimal weight: 6.9990 chunk 406 optimal weight: 0.9990 chunk 315 optimal weight: 6.9990 chunk 469 optimal weight: 3.9990 chunk 311 optimal weight: 0.9990 chunk 555 optimal weight: 10.0000 chunk 347 optimal weight: 0.9990 chunk 338 optimal weight: 7.9990 chunk 256 optimal weight: 8.9990 overall best weight: 1.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 237 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 314 ASN G 314 ASN ** I 247 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 314 ASN K 314 ASN O 314 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7259 moved from start: 0.5842 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.072 48816 Z= 0.219 Angle : 0.773 11.662 66480 Z= 0.385 Chirality : 0.045 0.174 7328 Planarity : 0.005 0.047 8240 Dihedral : 6.757 46.148 6362 Min Nonbonded Distance : 2.045 Molprobity Statistics. All-atom Clashscore : 15.21 Ramachandran Plot: Outliers : 0.56 % Allowed : 10.25 % Favored : 89.19 % Rotamer: Outliers : 8.67 % Allowed : 27.27 % Favored : 64.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.22 % 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: -1.43 (0.11), residues: 5696 helix: 0.38 (0.09), residues: 3552 sheet: -3.16 (0.24), residues: 368 loop : -3.19 (0.14), residues: 1776 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP P 174 HIS 0.006 0.001 HIS I 247 PHE 0.042 0.002 PHE J 242 TYR 0.021 0.002 TYR E 120 ARG 0.007 0.001 ARG B 244 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11392 Ramachandran restraints generated. 5696 Oldfield, 0 Emsley, 5696 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11392 Ramachandran restraints generated. 5696 Oldfield, 0 Emsley, 5696 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2275 residues out of total 5120 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 444 poor density : 1831 time to evaluate : 5.465 Fit side-chains TARDY: cannot create tardy model for: "ASP A 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP B 28 " (corrupted residue). Skipping it. revert: symmetry clash TARDY: cannot create tardy model for: "ASP C 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP D 28 " (corrupted residue). Skipping it. revert: symmetry clash TARDY: cannot create tardy model for: "ASP E 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP F 28 " (corrupted residue). Skipping it. revert: symmetry clash TARDY: cannot create tardy model for: "ASP G 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP H 28 " (corrupted residue). Skipping it. revert: symmetry clash TARDY: cannot create tardy model for: "ASP I 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP J 28 " (corrupted residue). Skipping it. revert: symmetry clash TARDY: cannot create tardy model for: "ASP K 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP L 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP M 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP N 28 " (corrupted residue). Skipping it. revert: symmetry clash TARDY: cannot create tardy model for: "ASP O 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP P 28 " (corrupted residue). Skipping it. REVERT: A 17 ARG cc_start: 0.7184 (ttt180) cc_final: 0.6654 (tmt170) REVERT: A 29 ARG cc_start: 0.7861 (tpt-90) cc_final: 0.7580 (tpt-90) REVERT: A 63 GLN cc_start: 0.8631 (pm20) cc_final: 0.8236 (pm20) REVERT: A 117 PHE cc_start: 0.7751 (t80) cc_final: 0.7476 (t80) REVERT: A 121 ILE cc_start: 0.8291 (mt) cc_final: 0.7820 (mt) REVERT: A 142 LYS cc_start: 0.9191 (mmmt) cc_final: 0.8760 (tppt) REVERT: A 143 TYR cc_start: 0.9074 (t80) cc_final: 0.8650 (t80) REVERT: A 150 GLU cc_start: 0.8920 (tp30) cc_final: 0.8704 (tm-30) REVERT: A 166 GLU cc_start: 0.8642 (tp30) cc_final: 0.7976 (tp30) REVERT: B 82 TYR cc_start: 0.8506 (p90) cc_final: 0.8027 (p90) REVERT: B 92 PHE cc_start: 0.6306 (m-80) cc_final: 0.5910 (m-80) REVERT: B 118 LEU cc_start: 0.8623 (OUTLIER) cc_final: 0.8342 (tp) REVERT: B 142 LYS cc_start: 0.9244 (mmmt) cc_final: 0.8899 (tppt) REVERT: B 157 LYS cc_start: 0.8887 (mmmt) cc_final: 0.8585 (mmmt) REVERT: B 158 PHE cc_start: 0.8113 (OUTLIER) cc_final: 0.7870 (m-80) REVERT: B 166 GLU cc_start: 0.8431 (tp30) cc_final: 0.8068 (tp30) REVERT: B 207 PHE cc_start: 0.8815 (t80) cc_final: 0.8505 (t80) REVERT: B 230 LEU cc_start: 0.8760 (OUTLIER) cc_final: 0.8412 (tt) REVERT: C 17 ARG cc_start: 0.7198 (ttt180) cc_final: 0.6678 (tmt170) REVERT: C 29 ARG cc_start: 0.7823 (tpt-90) cc_final: 0.7588 (tpt-90) REVERT: C 63 GLN cc_start: 0.8643 (pm20) cc_final: 0.8262 (pm20) REVERT: C 94 GLU cc_start: 0.7933 (mm-30) cc_final: 0.7718 (mm-30) REVERT: C 117 PHE cc_start: 0.7736 (t80) cc_final: 0.7473 (t80) REVERT: C 121 ILE cc_start: 0.8285 (mt) cc_final: 0.7811 (mt) REVERT: C 142 LYS cc_start: 0.9186 (mmmt) cc_final: 0.8759 (tppt) REVERT: C 150 GLU cc_start: 0.8923 (tp30) cc_final: 0.8714 (tm-30) REVERT: C 166 GLU cc_start: 0.8642 (tp30) cc_final: 0.8027 (tp30) REVERT: C 309 GLN cc_start: 0.8895 (pt0) cc_final: 0.8465 (pm20) REVERT: C 366 GLN cc_start: 0.8528 (mm-40) cc_final: 0.8087 (tp40) REVERT: D 142 LYS cc_start: 0.9249 (mmmt) cc_final: 0.8924 (tptt) REVERT: D 157 LYS cc_start: 0.8880 (mmmt) cc_final: 0.8607 (mmmt) REVERT: D 158 PHE cc_start: 0.8165 (OUTLIER) cc_final: 0.7822 (m-80) REVERT: D 166 GLU cc_start: 0.8518 (tp30) cc_final: 0.8145 (tp30) REVERT: D 230 LEU cc_start: 0.8834 (OUTLIER) cc_final: 0.8495 (tt) REVERT: D 345 MET cc_start: 0.9062 (mmt) cc_final: 0.8818 (mmt) REVERT: E 17 ARG cc_start: 0.7189 (ttt180) cc_final: 0.6659 (tmt170) REVERT: E 29 ARG cc_start: 0.7862 (tpt-90) cc_final: 0.7513 (tpt-90) REVERT: E 63 GLN cc_start: 0.8597 (pm20) cc_final: 0.8203 (pm20) REVERT: E 117 PHE cc_start: 0.7687 (t80) cc_final: 0.7411 (t80) REVERT: E 121 ILE cc_start: 0.8315 (mt) cc_final: 0.7846 (mt) REVERT: E 142 LYS cc_start: 0.9238 (mmmt) cc_final: 0.8845 (tppt) REVERT: E 143 TYR cc_start: 0.9050 (t80) cc_final: 0.8602 (t80) REVERT: E 150 GLU cc_start: 0.8911 (tp30) cc_final: 0.8693 (tm-30) REVERT: E 166 GLU cc_start: 0.8639 (tp30) cc_final: 0.8017 (tp30) REVERT: E 229 ASP cc_start: 0.8472 (m-30) cc_final: 0.8137 (p0) REVERT: E 366 GLN cc_start: 0.8485 (mm-40) cc_final: 0.8030 (tp40) REVERT: F 92 PHE cc_start: 0.6274 (m-80) cc_final: 0.5870 (m-80) REVERT: F 118 LEU cc_start: 0.8597 (OUTLIER) cc_final: 0.8300 (tp) REVERT: F 121 ILE cc_start: 0.8445 (mt) cc_final: 0.8227 (mt) REVERT: F 142 LYS cc_start: 0.9273 (mmmt) cc_final: 0.8914 (tptt) REVERT: F 157 LYS cc_start: 0.8976 (mmmt) cc_final: 0.8714 (mmmt) REVERT: F 158 PHE cc_start: 0.8182 (OUTLIER) cc_final: 0.7929 (m-80) REVERT: F 166 GLU cc_start: 0.8521 (tp30) cc_final: 0.8151 (tp30) REVERT: F 207 PHE cc_start: 0.8814 (t80) cc_final: 0.8544 (t80) REVERT: F 230 LEU cc_start: 0.8764 (OUTLIER) cc_final: 0.8406 (tt) REVERT: F 345 MET cc_start: 0.8968 (mmt) cc_final: 0.8534 (mmm) REVERT: G 17 ARG cc_start: 0.7191 (ttt180) cc_final: 0.6664 (tmt170) REVERT: G 63 GLN cc_start: 0.8652 (pm20) cc_final: 0.8260 (pm20) REVERT: G 89 GLN cc_start: 0.6880 (tp-100) cc_final: 0.6490 (tp40) REVERT: G 117 PHE cc_start: 0.7690 (t80) cc_final: 0.7414 (t80) REVERT: G 121 ILE cc_start: 0.8295 (mt) cc_final: 0.7807 (mt) REVERT: G 136 ASP cc_start: 0.8956 (OUTLIER) cc_final: 0.8749 (p0) REVERT: G 142 LYS cc_start: 0.9195 (mmmt) cc_final: 0.8769 (tppt) REVERT: G 150 GLU cc_start: 0.8922 (tp30) cc_final: 0.8712 (tm-30) REVERT: G 166 GLU cc_start: 0.8633 (tp30) cc_final: 0.8012 (tp30) REVERT: G 229 ASP cc_start: 0.8447 (m-30) cc_final: 0.8140 (p0) REVERT: H 67 GLN cc_start: 0.8739 (mm110) cc_final: 0.8279 (tm-30) REVERT: H 118 LEU cc_start: 0.8639 (OUTLIER) cc_final: 0.8353 (tp) REVERT: H 142 LYS cc_start: 0.9271 (mmmt) cc_final: 0.8925 (tppt) REVERT: H 157 LYS cc_start: 0.8915 (mmmt) cc_final: 0.8655 (mmmt) REVERT: H 158 PHE cc_start: 0.8207 (OUTLIER) cc_final: 0.7872 (m-80) REVERT: H 166 GLU cc_start: 0.8433 (tp30) cc_final: 0.8076 (tp30) REVERT: H 207 PHE cc_start: 0.8781 (t80) cc_final: 0.8442 (t80) REVERT: H 230 LEU cc_start: 0.8772 (OUTLIER) cc_final: 0.8415 (tt) REVERT: H 345 MET cc_start: 0.8989 (mmt) cc_final: 0.8528 (mmm) REVERT: H 361 MET cc_start: 0.7974 (tpp) cc_final: 0.7507 (tpt) REVERT: I 17 ARG cc_start: 0.7292 (ttt180) cc_final: 0.6743 (tmt170) REVERT: I 29 ARG cc_start: 0.7878 (tpt-90) cc_final: 0.7565 (tpt-90) REVERT: I 59 TRP cc_start: 0.8704 (t-100) cc_final: 0.8260 (t-100) REVERT: I 63 GLN cc_start: 0.8587 (pm20) cc_final: 0.7992 (pm20) REVERT: I 75 TYR cc_start: 0.7930 (t80) cc_final: 0.7356 (t80) REVERT: I 142 LYS cc_start: 0.9188 (mmmt) cc_final: 0.8764 (tppt) REVERT: I 150 GLU cc_start: 0.8926 (tp30) cc_final: 0.8706 (tm-30) REVERT: I 166 GLU cc_start: 0.8569 (tp30) cc_final: 0.8184 (tp30) REVERT: I 366 GLN cc_start: 0.8517 (mm-40) cc_final: 0.8093 (tp40) REVERT: J 92 PHE cc_start: 0.6769 (m-80) cc_final: 0.6304 (p90) REVERT: J 142 LYS cc_start: 0.9222 (mmmt) cc_final: 0.8844 (tppt) REVERT: J 157 LYS cc_start: 0.8912 (mmmt) cc_final: 0.8652 (mmmt) REVERT: J 158 PHE cc_start: 0.8178 (OUTLIER) cc_final: 0.7832 (m-80) REVERT: J 166 GLU cc_start: 0.8510 (tp30) cc_final: 0.8137 (tp30) REVERT: J 207 PHE cc_start: 0.8904 (t80) cc_final: 0.8537 (t80) REVERT: J 230 LEU cc_start: 0.8799 (OUTLIER) cc_final: 0.8449 (tt) REVERT: J 345 MET cc_start: 0.9000 (mmt) cc_final: 0.8746 (mmt) REVERT: K 17 ARG cc_start: 0.7187 (ttt180) cc_final: 0.6652 (tmt170) REVERT: K 29 ARG cc_start: 0.7881 (tpt-90) cc_final: 0.7530 (tpt-90) REVERT: K 41 VAL cc_start: 0.8478 (p) cc_final: 0.8214 (p) REVERT: K 59 TRP cc_start: 0.8650 (t-100) cc_final: 0.8078 (t-100) REVERT: K 63 GLN cc_start: 0.8574 (pm20) cc_final: 0.7973 (pm20) REVERT: K 70 ASN cc_start: 0.8815 (t0) cc_final: 0.8439 (t0) REVERT: K 75 TYR cc_start: 0.8188 (t80) cc_final: 0.7557 (t80) REVERT: K 150 GLU cc_start: 0.8933 (tp30) cc_final: 0.8706 (tm-30) REVERT: K 166 GLU cc_start: 0.9227 (tt0) cc_final: 0.8795 (tp30) REVERT: K 186 ARG cc_start: 0.8361 (mtt-85) cc_final: 0.7932 (mmt90) REVERT: K 244 ARG cc_start: 0.8454 (OUTLIER) cc_final: 0.8223 (mtt-85) REVERT: K 247 HIS cc_start: 0.8070 (m90) cc_final: 0.7658 (m170) REVERT: K 254 ARG cc_start: 0.6386 (mtt180) cc_final: 0.6175 (mtt180) REVERT: K 275 LYS cc_start: 0.8573 (mmtt) cc_final: 0.7964 (mtmt) REVERT: K 309 GLN cc_start: 0.8940 (pt0) cc_final: 0.8596 (pm20) REVERT: K 336 GLU cc_start: 0.6526 (OUTLIER) cc_final: 0.5354 (mp0) REVERT: K 341 ILE cc_start: 0.8395 (OUTLIER) cc_final: 0.8021 (pp) REVERT: K 366 GLN cc_start: 0.8481 (mm-40) cc_final: 0.8250 (tp40) REVERT: L 67 GLN cc_start: 0.8740 (mm110) cc_final: 0.8279 (tm-30) REVERT: L 92 PHE cc_start: 0.6375 (m-80) cc_final: 0.6041 (p90) REVERT: L 118 LEU cc_start: 0.8664 (tp) cc_final: 0.8379 (tp) REVERT: L 142 LYS cc_start: 0.9273 (mmmt) cc_final: 0.8909 (tptt) REVERT: L 157 LYS cc_start: 0.8914 (mmmt) cc_final: 0.8663 (mmmt) REVERT: L 158 PHE cc_start: 0.8167 (OUTLIER) cc_final: 0.7758 (m-80) REVERT: L 166 GLU cc_start: 0.8523 (tp30) cc_final: 0.8152 (tp30) REVERT: L 207 PHE cc_start: 0.8904 (t80) cc_final: 0.8529 (t80) REVERT: L 230 LEU cc_start: 0.8798 (OUTLIER) cc_final: 0.8449 (tt) REVERT: M 17 ARG cc_start: 0.7188 (ttt180) cc_final: 0.6661 (tmt170) REVERT: M 29 ARG cc_start: 0.7860 (tpt-90) cc_final: 0.7649 (tpt-90) REVERT: M 117 PHE cc_start: 0.7754 (t80) cc_final: 0.7491 (t80) REVERT: M 121 ILE cc_start: 0.8306 (mt) cc_final: 0.7841 (mt) REVERT: M 142 LYS cc_start: 0.9192 (mmmt) cc_final: 0.8762 (tppt) REVERT: M 150 GLU cc_start: 0.8901 (tp30) cc_final: 0.8686 (tm-30) REVERT: M 166 GLU cc_start: 0.8630 (tp30) cc_final: 0.7968 (tp30) REVERT: M 229 ASP cc_start: 0.8427 (m-30) cc_final: 0.8078 (p0) REVERT: N 118 LEU cc_start: 0.8584 (OUTLIER) cc_final: 0.8279 (tp) REVERT: N 121 ILE cc_start: 0.8339 (mt) cc_final: 0.8108 (mt) REVERT: N 142 LYS cc_start: 0.9269 (mmmt) cc_final: 0.8911 (tptt) REVERT: N 157 LYS cc_start: 0.8963 (mmmt) cc_final: 0.8706 (mmmt) REVERT: N 158 PHE cc_start: 0.8125 (OUTLIER) cc_final: 0.7708 (m-80) REVERT: N 166 GLU cc_start: 0.8546 (tp30) cc_final: 0.8189 (tp30) REVERT: N 207 PHE cc_start: 0.8770 (t80) cc_final: 0.8402 (t80) REVERT: N 230 LEU cc_start: 0.8762 (OUTLIER) cc_final: 0.8410 (tt) REVERT: N 345 MET cc_start: 0.8981 (mmt) cc_final: 0.8531 (mmm) REVERT: N 364 ILE cc_start: 0.7891 (tt) cc_final: 0.7632 (tt) REVERT: O 17 ARG cc_start: 0.7182 (ttt180) cc_final: 0.6656 (tmt170) REVERT: O 29 ARG cc_start: 0.7862 (tpt-90) cc_final: 0.7573 (tpt-90) REVERT: O 63 GLN cc_start: 0.8609 (pm20) cc_final: 0.8211 (pm20) REVERT: O 117 PHE cc_start: 0.7695 (t80) cc_final: 0.7419 (t80) REVERT: O 121 ILE cc_start: 0.8305 (mt) cc_final: 0.7835 (mt) REVERT: O 142 LYS cc_start: 0.9200 (mmmt) cc_final: 0.8779 (tppt) REVERT: O 150 GLU cc_start: 0.8908 (tp30) cc_final: 0.8685 (tm-30) REVERT: O 166 GLU cc_start: 0.8630 (tp30) cc_final: 0.7976 (tp30) REVERT: O 229 ASP cc_start: 0.8481 (m-30) cc_final: 0.8115 (p0) REVERT: P 92 PHE cc_start: 0.6725 (m-80) cc_final: 0.6295 (p90) REVERT: P 142 LYS cc_start: 0.9260 (mmmt) cc_final: 0.8932 (tptt) REVERT: P 156 ASP cc_start: 0.8717 (t0) cc_final: 0.8054 (t0) REVERT: P 157 LYS cc_start: 0.8913 (mmmt) cc_final: 0.8568 (mmmt) REVERT: P 158 PHE cc_start: 0.8152 (OUTLIER) cc_final: 0.7799 (m-80) REVERT: P 166 GLU cc_start: 0.8445 (tp30) cc_final: 0.8086 (tp30) REVERT: P 207 PHE cc_start: 0.8850 (t80) cc_final: 0.8552 (t80) REVERT: P 230 LEU cc_start: 0.8801 (OUTLIER) cc_final: 0.8452 (tt) REVERT: P 345 MET cc_start: 0.8994 (mmt) cc_final: 0.8533 (mmm) outliers start: 444 outliers final: 329 residues processed: 2022 average time/residue: 0.5592 time to fit residues: 1928.6658 Evaluate side-chains 2008 residues out of total 5120 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 353 poor density : 1655 time to evaluate : 5.298 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 43 SER Chi-restraints excluded: chain A residue 47 LEU Chi-restraints excluded: chain A residue 58 CYS Chi-restraints excluded: chain A residue 97 ARG Chi-restraints excluded: chain A residue 111 VAL Chi-restraints excluded: chain A residue 190 LEU Chi-restraints excluded: chain A residue 193 THR Chi-restraints excluded: chain A residue 201 VAL Chi-restraints excluded: chain A residue 211 THR Chi-restraints excluded: chain A residue 213 LEU Chi-restraints excluded: chain A residue 238 THR Chi-restraints excluded: chain A residue 248 CYS Chi-restraints excluded: chain A residue 264 LEU Chi-restraints excluded: chain A residue 274 GLU Chi-restraints excluded: chain A residue 277 PHE Chi-restraints excluded: chain A residue 290 VAL Chi-restraints excluded: chain A residue 299 ILE Chi-restraints excluded: chain A residue 311 THR Chi-restraints excluded: chain A residue 342 MET Chi-restraints excluded: chain B residue 29 ARG Chi-restraints excluded: chain B residue 43 SER Chi-restraints excluded: chain B residue 47 LEU Chi-restraints excluded: chain B residue 56 ILE Chi-restraints excluded: chain B residue 60 THR Chi-restraints excluded: chain B residue 111 VAL Chi-restraints excluded: chain B residue 118 LEU Chi-restraints excluded: chain B residue 136 ASP Chi-restraints excluded: chain B residue 137 LEU Chi-restraints excluded: chain B residue 158 PHE Chi-restraints excluded: chain B residue 190 LEU Chi-restraints excluded: chain B residue 201 VAL Chi-restraints excluded: chain B residue 211 THR Chi-restraints excluded: chain B residue 213 LEU Chi-restraints excluded: chain B residue 230 LEU Chi-restraints excluded: chain B residue 238 THR Chi-restraints excluded: chain B residue 244 ARG Chi-restraints excluded: chain B residue 248 CYS Chi-restraints excluded: chain B residue 258 VAL Chi-restraints excluded: chain B residue 261 ASP Chi-restraints excluded: chain B residue 264 LEU Chi-restraints excluded: chain B residue 274 GLU Chi-restraints excluded: chain B residue 277 PHE Chi-restraints excluded: chain B residue 285 VAL Chi-restraints excluded: chain B residue 290 VAL Chi-restraints excluded: chain C residue 43 SER Chi-restraints excluded: chain C residue 47 LEU Chi-restraints excluded: chain C residue 58 CYS Chi-restraints excluded: chain C residue 97 ARG Chi-restraints excluded: chain C residue 111 VAL Chi-restraints excluded: chain C residue 160 THR Chi-restraints excluded: chain C residue 190 LEU Chi-restraints excluded: chain C residue 194 LEU Chi-restraints excluded: chain C residue 201 VAL Chi-restraints excluded: chain C residue 211 THR Chi-restraints excluded: chain C residue 213 LEU Chi-restraints excluded: chain C residue 238 THR Chi-restraints excluded: chain C residue 261 ASP Chi-restraints excluded: chain C residue 274 GLU Chi-restraints excluded: chain C residue 277 PHE Chi-restraints excluded: chain C residue 290 VAL Chi-restraints excluded: chain C residue 311 THR Chi-restraints excluded: chain C residue 342 MET Chi-restraints excluded: chain D residue 29 ARG Chi-restraints excluded: chain D residue 43 SER Chi-restraints excluded: chain D residue 47 LEU Chi-restraints excluded: chain D residue 56 ILE Chi-restraints excluded: chain D residue 111 VAL Chi-restraints excluded: chain D residue 125 ILE Chi-restraints excluded: chain D residue 136 ASP Chi-restraints excluded: chain D residue 137 LEU Chi-restraints excluded: chain D residue 158 PHE Chi-restraints excluded: chain D residue 190 LEU Chi-restraints excluded: chain D residue 201 VAL Chi-restraints excluded: chain D residue 211 THR Chi-restraints excluded: chain D residue 213 LEU Chi-restraints excluded: chain D residue 221 LEU Chi-restraints excluded: chain D residue 230 LEU Chi-restraints excluded: chain D residue 238 THR Chi-restraints excluded: chain D residue 244 ARG Chi-restraints excluded: chain D residue 248 CYS Chi-restraints excluded: chain D residue 258 VAL Chi-restraints excluded: chain D residue 261 ASP Chi-restraints excluded: chain D residue 264 LEU Chi-restraints excluded: chain D residue 274 GLU Chi-restraints excluded: chain D residue 277 PHE Chi-restraints excluded: chain D residue 285 VAL Chi-restraints excluded: chain D residue 290 VAL Chi-restraints excluded: chain E residue 43 SER Chi-restraints excluded: chain E residue 47 LEU Chi-restraints excluded: chain E residue 58 CYS Chi-restraints excluded: chain E residue 97 ARG Chi-restraints excluded: chain E residue 111 VAL Chi-restraints excluded: chain E residue 137 LEU Chi-restraints excluded: chain E residue 160 THR Chi-restraints excluded: chain E residue 187 ASN Chi-restraints excluded: chain E residue 190 LEU Chi-restraints excluded: chain E residue 194 LEU Chi-restraints excluded: chain E residue 201 VAL Chi-restraints excluded: chain E residue 213 LEU Chi-restraints excluded: chain E residue 238 THR Chi-restraints excluded: chain E residue 244 ARG Chi-restraints excluded: chain E residue 261 ASP Chi-restraints excluded: chain E residue 274 GLU Chi-restraints excluded: chain E residue 277 PHE Chi-restraints excluded: chain E residue 290 VAL Chi-restraints excluded: chain E residue 311 THR Chi-restraints excluded: chain E residue 314 ASN Chi-restraints excluded: chain E residue 342 MET Chi-restraints excluded: chain F residue 29 ARG Chi-restraints excluded: chain F residue 43 SER Chi-restraints excluded: chain F residue 47 LEU Chi-restraints excluded: chain F residue 56 ILE Chi-restraints excluded: chain F residue 60 THR Chi-restraints excluded: chain F residue 111 VAL Chi-restraints excluded: chain F residue 118 LEU Chi-restraints excluded: chain F residue 136 ASP Chi-restraints excluded: chain F residue 137 LEU Chi-restraints excluded: chain F residue 158 PHE Chi-restraints excluded: chain F residue 187 ASN Chi-restraints excluded: chain F residue 190 LEU Chi-restraints excluded: chain F residue 201 VAL Chi-restraints excluded: chain F residue 211 THR Chi-restraints excluded: chain F residue 213 LEU Chi-restraints excluded: chain F residue 221 LEU Chi-restraints excluded: chain F residue 230 LEU Chi-restraints excluded: chain F residue 238 THR Chi-restraints excluded: chain F residue 244 ARG Chi-restraints excluded: chain F residue 248 CYS Chi-restraints excluded: chain F residue 258 VAL Chi-restraints excluded: chain F residue 261 ASP Chi-restraints excluded: chain F residue 264 LEU Chi-restraints excluded: chain F residue 274 GLU Chi-restraints excluded: chain F residue 277 PHE Chi-restraints excluded: chain F residue 284 LEU Chi-restraints excluded: chain F residue 290 VAL Chi-restraints excluded: chain G residue 43 SER Chi-restraints excluded: chain G residue 47 LEU Chi-restraints excluded: chain G residue 58 CYS Chi-restraints excluded: chain G residue 97 ARG Chi-restraints excluded: chain G residue 111 VAL Chi-restraints excluded: chain G residue 136 ASP Chi-restraints excluded: chain G residue 160 THR Chi-restraints excluded: chain G residue 190 LEU Chi-restraints excluded: chain G residue 194 LEU Chi-restraints excluded: chain G residue 201 VAL Chi-restraints excluded: chain G residue 211 THR Chi-restraints excluded: chain G residue 213 LEU Chi-restraints excluded: chain G residue 238 THR Chi-restraints excluded: chain G residue 261 ASP Chi-restraints excluded: chain G residue 274 GLU Chi-restraints excluded: chain G residue 277 PHE Chi-restraints excluded: chain G residue 290 VAL Chi-restraints excluded: chain G residue 314 ASN Chi-restraints excluded: chain G residue 342 MET Chi-restraints excluded: chain H residue 29 ARG Chi-restraints excluded: chain H residue 43 SER Chi-restraints excluded: chain H residue 47 LEU Chi-restraints excluded: chain H residue 56 ILE Chi-restraints excluded: chain H residue 111 VAL Chi-restraints excluded: chain H residue 118 LEU Chi-restraints excluded: chain H residue 136 ASP Chi-restraints excluded: chain H residue 137 LEU Chi-restraints excluded: chain H residue 158 PHE Chi-restraints excluded: chain H residue 190 LEU Chi-restraints excluded: chain H residue 194 LEU Chi-restraints excluded: chain H residue 201 VAL Chi-restraints excluded: chain H residue 211 THR Chi-restraints excluded: chain H residue 213 LEU Chi-restraints excluded: chain H residue 230 LEU Chi-restraints excluded: chain H residue 238 THR Chi-restraints excluded: chain H residue 244 ARG Chi-restraints excluded: chain H residue 248 CYS Chi-restraints excluded: chain H residue 258 VAL Chi-restraints excluded: chain H residue 261 ASP Chi-restraints excluded: chain H residue 264 LEU Chi-restraints excluded: chain H residue 274 GLU Chi-restraints excluded: chain H residue 277 PHE Chi-restraints excluded: chain H residue 284 LEU Chi-restraints excluded: chain H residue 285 VAL Chi-restraints excluded: chain H residue 290 VAL Chi-restraints excluded: chain I residue 43 SER Chi-restraints excluded: chain I residue 47 LEU Chi-restraints excluded: chain I residue 56 ILE Chi-restraints excluded: chain I residue 58 CYS Chi-restraints excluded: chain I residue 84 VAL Chi-restraints excluded: chain I residue 97 ARG Chi-restraints excluded: chain I residue 111 VAL Chi-restraints excluded: chain I residue 125 ILE Chi-restraints excluded: chain I residue 160 THR Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain I residue 194 LEU Chi-restraints excluded: chain I residue 201 VAL Chi-restraints excluded: chain I residue 211 THR Chi-restraints excluded: chain I residue 213 LEU Chi-restraints excluded: chain I residue 227 LEU Chi-restraints excluded: chain I residue 238 THR Chi-restraints excluded: chain I residue 264 LEU Chi-restraints excluded: chain I residue 274 GLU Chi-restraints excluded: chain I residue 277 PHE Chi-restraints excluded: chain I residue 290 VAL Chi-restraints excluded: chain I residue 314 ASN Chi-restraints excluded: chain I residue 342 MET Chi-restraints excluded: chain J residue 29 ARG Chi-restraints excluded: chain J residue 43 SER Chi-restraints excluded: chain J residue 47 LEU Chi-restraints excluded: chain J residue 56 ILE Chi-restraints excluded: chain J residue 60 THR Chi-restraints excluded: chain J residue 111 VAL Chi-restraints excluded: chain J residue 125 ILE Chi-restraints excluded: chain J residue 136 ASP Chi-restraints excluded: chain J residue 137 LEU Chi-restraints excluded: chain J residue 158 PHE Chi-restraints excluded: chain J residue 190 LEU Chi-restraints excluded: chain J residue 194 LEU Chi-restraints excluded: chain J residue 201 VAL Chi-restraints excluded: chain J residue 213 LEU Chi-restraints excluded: chain J residue 221 LEU Chi-restraints excluded: chain J residue 230 LEU Chi-restraints excluded: chain J residue 238 THR Chi-restraints excluded: chain J residue 244 ARG Chi-restraints excluded: chain J residue 248 CYS Chi-restraints excluded: chain J residue 258 VAL Chi-restraints excluded: chain J residue 261 ASP Chi-restraints excluded: chain J residue 264 LEU Chi-restraints excluded: chain J residue 274 GLU Chi-restraints excluded: chain J residue 277 PHE Chi-restraints excluded: chain J residue 284 LEU Chi-restraints excluded: chain J residue 290 VAL Chi-restraints excluded: chain K residue 43 SER Chi-restraints excluded: chain K residue 47 LEU Chi-restraints excluded: chain K residue 58 CYS Chi-restraints excluded: chain K residue 84 VAL Chi-restraints excluded: chain K residue 111 VAL Chi-restraints excluded: chain K residue 158 PHE Chi-restraints excluded: chain K residue 160 THR Chi-restraints excluded: chain K residue 190 LEU Chi-restraints excluded: chain K residue 201 VAL Chi-restraints excluded: chain K residue 211 THR Chi-restraints excluded: chain K residue 238 THR Chi-restraints excluded: chain K residue 244 ARG Chi-restraints excluded: chain K residue 261 ASP Chi-restraints excluded: chain K residue 264 LEU Chi-restraints excluded: chain K residue 277 PHE Chi-restraints excluded: chain K residue 290 VAL Chi-restraints excluded: chain K residue 314 ASN Chi-restraints excluded: chain K residue 336 GLU Chi-restraints excluded: chain K residue 341 ILE Chi-restraints excluded: chain K residue 342 MET Chi-restraints excluded: chain L residue 29 ARG Chi-restraints excluded: chain L residue 43 SER Chi-restraints excluded: chain L residue 47 LEU Chi-restraints excluded: chain L residue 56 ILE Chi-restraints excluded: chain L residue 111 VAL Chi-restraints excluded: chain L residue 136 ASP Chi-restraints excluded: chain L residue 137 LEU Chi-restraints excluded: chain L residue 158 PHE Chi-restraints excluded: chain L residue 190 LEU Chi-restraints excluded: chain L residue 194 LEU Chi-restraints excluded: chain L residue 201 VAL Chi-restraints excluded: chain L residue 213 LEU Chi-restraints excluded: chain L residue 221 LEU Chi-restraints excluded: chain L residue 230 LEU Chi-restraints excluded: chain L residue 238 THR Chi-restraints excluded: chain L residue 244 ARG Chi-restraints excluded: chain L residue 248 CYS Chi-restraints excluded: chain L residue 258 VAL Chi-restraints excluded: chain L residue 261 ASP Chi-restraints excluded: chain L residue 264 LEU Chi-restraints excluded: chain L residue 274 GLU Chi-restraints excluded: chain L residue 277 PHE Chi-restraints excluded: chain L residue 284 LEU Chi-restraints excluded: chain L residue 290 VAL Chi-restraints excluded: chain M residue 43 SER Chi-restraints excluded: chain M residue 47 LEU Chi-restraints excluded: chain M residue 58 CYS Chi-restraints excluded: chain M residue 97 ARG Chi-restraints excluded: chain M residue 111 VAL Chi-restraints excluded: chain M residue 160 THR Chi-restraints excluded: chain M residue 187 ASN Chi-restraints excluded: chain M residue 190 LEU Chi-restraints excluded: chain M residue 194 LEU Chi-restraints excluded: chain M residue 201 VAL Chi-restraints excluded: chain M residue 211 THR Chi-restraints excluded: chain M residue 213 LEU Chi-restraints excluded: chain M residue 238 THR Chi-restraints excluded: chain M residue 261 ASP Chi-restraints excluded: chain M residue 274 GLU Chi-restraints excluded: chain M residue 277 PHE Chi-restraints excluded: chain M residue 290 VAL Chi-restraints excluded: chain M residue 311 THR Chi-restraints excluded: chain M residue 342 MET Chi-restraints excluded: chain N residue 29 ARG Chi-restraints excluded: chain N residue 43 SER Chi-restraints excluded: chain N residue 47 LEU Chi-restraints excluded: chain N residue 60 THR Chi-restraints excluded: chain N residue 111 VAL Chi-restraints excluded: chain N residue 118 LEU Chi-restraints excluded: chain N residue 136 ASP Chi-restraints excluded: chain N residue 137 LEU Chi-restraints excluded: chain N residue 158 PHE Chi-restraints excluded: chain N residue 187 ASN Chi-restraints excluded: chain N residue 190 LEU Chi-restraints excluded: chain N residue 194 LEU Chi-restraints excluded: chain N residue 201 VAL Chi-restraints excluded: chain N residue 230 LEU Chi-restraints excluded: chain N residue 238 THR Chi-restraints excluded: chain N residue 244 ARG Chi-restraints excluded: chain N residue 258 VAL Chi-restraints excluded: chain N residue 261 ASP Chi-restraints excluded: chain N residue 285 VAL Chi-restraints excluded: chain N residue 290 VAL Chi-restraints excluded: chain N residue 310 LYS Chi-restraints excluded: chain O residue 43 SER Chi-restraints excluded: chain O residue 47 LEU Chi-restraints excluded: chain O residue 58 CYS Chi-restraints excluded: chain O residue 97 ARG Chi-restraints excluded: chain O residue 111 VAL Chi-restraints excluded: chain O residue 160 THR Chi-restraints excluded: chain O residue 187 ASN Chi-restraints excluded: chain O residue 190 LEU Chi-restraints excluded: chain O residue 194 LEU Chi-restraints excluded: chain O residue 201 VAL Chi-restraints excluded: chain O residue 211 THR Chi-restraints excluded: chain O residue 213 LEU Chi-restraints excluded: chain O residue 238 THR Chi-restraints excluded: chain O residue 261 ASP Chi-restraints excluded: chain O residue 274 GLU Chi-restraints excluded: chain O residue 277 PHE Chi-restraints excluded: chain O residue 290 VAL Chi-restraints excluded: chain O residue 314 ASN Chi-restraints excluded: chain O residue 342 MET Chi-restraints excluded: chain P residue 29 ARG Chi-restraints excluded: chain P residue 43 SER Chi-restraints excluded: chain P residue 47 LEU Chi-restraints excluded: chain P residue 56 ILE Chi-restraints excluded: chain P residue 60 THR Chi-restraints excluded: chain P residue 111 VAL Chi-restraints excluded: chain P residue 136 ASP Chi-restraints excluded: chain P residue 137 LEU Chi-restraints excluded: chain P residue 158 PHE Chi-restraints excluded: chain P residue 187 ASN Chi-restraints excluded: chain P residue 190 LEU Chi-restraints excluded: chain P residue 201 VAL Chi-restraints excluded: chain P residue 221 LEU Chi-restraints excluded: chain P residue 230 LEU Chi-restraints excluded: chain P residue 238 THR Chi-restraints excluded: chain P residue 244 ARG Chi-restraints excluded: chain P residue 248 CYS Chi-restraints excluded: chain P residue 258 VAL Chi-restraints excluded: chain P residue 261 ASP Chi-restraints excluded: chain P residue 264 LEU Chi-restraints excluded: chain P residue 285 VAL Chi-restraints excluded: chain P residue 290 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 576 random chunks: chunk 343 optimal weight: 3.9990 chunk 221 optimal weight: 0.9980 chunk 331 optimal weight: 7.9990 chunk 167 optimal weight: 0.9980 chunk 109 optimal weight: 2.9990 chunk 107 optimal weight: 8.9990 chunk 352 optimal weight: 0.8980 chunk 378 optimal weight: 0.3980 chunk 274 optimal weight: 10.0000 chunk 51 optimal weight: 10.0000 chunk 436 optimal weight: 7.9990 overall best weight: 1.2582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 237 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7240 moved from start: 0.6076 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.062 48816 Z= 0.210 Angle : 0.800 11.540 66480 Z= 0.391 Chirality : 0.045 0.182 7328 Planarity : 0.005 0.051 8240 Dihedral : 6.494 48.690 6356 Min Nonbonded Distance : 2.098 Molprobity Statistics. All-atom Clashscore : 15.57 Ramachandran Plot: Outliers : 0.56 % Allowed : 9.80 % Favored : 89.64 % Rotamer: Outliers : 6.70 % Allowed : 30.45 % Favored : 62.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.22 % 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: -1.33 (0.11), residues: 5696 helix: 0.45 (0.08), residues: 3552 sheet: -3.09 (0.25), residues: 368 loop : -3.14 (0.14), residues: 1776 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP K 174 HIS 0.003 0.001 HIS I 247 PHE 0.054 0.002 PHE D 242 TYR 0.024 0.002 TYR A 172 ARG 0.006 0.001 ARG N 244 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11392 Ramachandran restraints generated. 5696 Oldfield, 0 Emsley, 5696 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11392 Ramachandran restraints generated. 5696 Oldfield, 0 Emsley, 5696 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2116 residues out of total 5120 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 343 poor density : 1773 time to evaluate : 5.816 Fit side-chains TARDY: cannot create tardy model for: "ASP A 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP B 28 " (corrupted residue). Skipping it. revert: symmetry clash TARDY: cannot create tardy model for: "ASP C 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP D 28 " (corrupted residue). Skipping it. revert: symmetry clash TARDY: cannot create tardy model for: "ASP E 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP F 28 " (corrupted residue). Skipping it. revert: symmetry clash TARDY: cannot create tardy model for: "ASP G 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP H 28 " (corrupted residue). Skipping it. revert: symmetry clash TARDY: cannot create tardy model for: "ASP I 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP J 28 " (corrupted residue). Skipping it. TARDY: cannot create tardy model for: "ASP K 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP L 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP M 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP N 28 " (corrupted residue). Skipping it. TARDY: cannot create tardy model for: "ASP O 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP P 28 " (corrupted residue). Skipping it. REVERT: A 17 ARG cc_start: 0.7197 (ttt180) cc_final: 0.6671 (tmt170) REVERT: A 29 ARG cc_start: 0.7806 (tpt-90) cc_final: 0.7511 (tpt-90) REVERT: A 63 GLN cc_start: 0.8607 (pm20) cc_final: 0.8032 (pm20) REVERT: A 65 ASN cc_start: 0.9001 (p0) cc_final: 0.8789 (p0) REVERT: A 117 PHE cc_start: 0.7799 (t80) cc_final: 0.7599 (t80) REVERT: A 142 LYS cc_start: 0.9178 (mmmt) cc_final: 0.8774 (tppt) REVERT: A 143 TYR cc_start: 0.8811 (t80) cc_final: 0.8532 (t80) REVERT: A 150 GLU cc_start: 0.8916 (tp30) cc_final: 0.8684 (tm-30) REVERT: A 157 LYS cc_start: 0.8431 (mmtt) cc_final: 0.8093 (mmmt) REVERT: A 166 GLU cc_start: 0.8635 (tp30) cc_final: 0.7948 (tp30) REVERT: B 82 TYR cc_start: 0.8471 (p90) cc_final: 0.8035 (p90) REVERT: B 92 PHE cc_start: 0.6302 (m-80) cc_final: 0.6086 (p90) REVERT: B 118 LEU cc_start: 0.8640 (OUTLIER) cc_final: 0.8342 (tp) REVERT: B 142 LYS cc_start: 0.9228 (mmmt) cc_final: 0.8817 (tptt) REVERT: B 157 LYS cc_start: 0.8883 (mmmt) cc_final: 0.8555 (mmmt) REVERT: B 158 PHE cc_start: 0.8068 (OUTLIER) cc_final: 0.7834 (m-80) REVERT: B 166 GLU cc_start: 0.8522 (tp30) cc_final: 0.8143 (tp30) REVERT: B 207 PHE cc_start: 0.8795 (t80) cc_final: 0.8490 (t80) REVERT: B 230 LEU cc_start: 0.8800 (OUTLIER) cc_final: 0.8458 (tt) REVERT: C 17 ARG cc_start: 0.7206 (ttt180) cc_final: 0.6694 (tmt170) REVERT: C 29 ARG cc_start: 0.7801 (tpt-90) cc_final: 0.7530 (tpt-90) REVERT: C 63 GLN cc_start: 0.8605 (pm20) cc_final: 0.8066 (pm20) REVERT: C 94 GLU cc_start: 0.7866 (mm-30) cc_final: 0.7651 (mm-30) REVERT: C 143 TYR cc_start: 0.9062 (t80) cc_final: 0.8430 (t80) REVERT: C 150 GLU cc_start: 0.8916 (tp30) cc_final: 0.8681 (tm-30) REVERT: C 157 LYS cc_start: 0.8487 (mmtt) cc_final: 0.8177 (mmmt) REVERT: C 166 GLU cc_start: 0.8613 (tp30) cc_final: 0.7953 (tp30) REVERT: C 229 ASP cc_start: 0.8509 (m-30) cc_final: 0.8237 (p0) REVERT: D 82 TYR cc_start: 0.8460 (p90) cc_final: 0.7998 (p90) REVERT: D 118 LEU cc_start: 0.8601 (OUTLIER) cc_final: 0.8372 (tp) REVERT: D 142 LYS cc_start: 0.9230 (mmmt) cc_final: 0.8904 (tptt) REVERT: D 157 LYS cc_start: 0.8894 (mmmt) cc_final: 0.8607 (mmmt) REVERT: D 158 PHE cc_start: 0.8145 (OUTLIER) cc_final: 0.7904 (m-80) REVERT: D 166 GLU cc_start: 0.8525 (tp30) cc_final: 0.8134 (tp30) REVERT: D 230 LEU cc_start: 0.8834 (OUTLIER) cc_final: 0.8497 (tt) REVERT: D 345 MET cc_start: 0.9051 (mmt) cc_final: 0.8755 (mmm) REVERT: E 17 ARG cc_start: 0.7201 (ttt180) cc_final: 0.6666 (tmt170) REVERT: E 29 ARG cc_start: 0.7784 (tpt-90) cc_final: 0.7450 (tpt-90) REVERT: E 117 PHE cc_start: 0.7675 (t80) cc_final: 0.7395 (t80) REVERT: E 118 LEU cc_start: 0.8624 (OUTLIER) cc_final: 0.8312 (tp) REVERT: E 121 ILE cc_start: 0.8298 (mt) cc_final: 0.7821 (mt) REVERT: E 142 LYS cc_start: 0.9191 (mmmt) cc_final: 0.8785 (tptt) REVERT: E 143 TYR cc_start: 0.8761 (t80) cc_final: 0.8348 (t80) REVERT: E 150 GLU cc_start: 0.8903 (tp30) cc_final: 0.8669 (tm-30) REVERT: E 157 LYS cc_start: 0.8483 (mmtt) cc_final: 0.8171 (mmmt) REVERT: E 166 GLU cc_start: 0.8607 (tp30) cc_final: 0.7942 (tp30) REVERT: F 82 TYR cc_start: 0.8440 (p90) cc_final: 0.8019 (p90) REVERT: F 118 LEU cc_start: 0.8584 (OUTLIER) cc_final: 0.8300 (tp) REVERT: F 121 ILE cc_start: 0.8431 (mt) cc_final: 0.8197 (mt) REVERT: F 142 LYS cc_start: 0.9243 (mmmt) cc_final: 0.8883 (tptt) REVERT: F 157 LYS cc_start: 0.8985 (mmmt) cc_final: 0.8720 (mmmt) REVERT: F 158 PHE cc_start: 0.8186 (OUTLIER) cc_final: 0.7978 (m-80) REVERT: F 166 GLU cc_start: 0.8563 (tp30) cc_final: 0.8188 (tp30) REVERT: F 207 PHE cc_start: 0.8747 (t80) cc_final: 0.8404 (t80) REVERT: F 230 LEU cc_start: 0.8802 (OUTLIER) cc_final: 0.8451 (tt) REVERT: F 345 MET cc_start: 0.9002 (mmt) cc_final: 0.8538 (mmm) REVERT: G 17 ARG cc_start: 0.7207 (ttt180) cc_final: 0.6671 (tmt170) REVERT: G 29 ARG cc_start: 0.7312 (tpt170) cc_final: 0.7111 (tpt-90) REVERT: G 63 GLN cc_start: 0.8624 (pm20) cc_final: 0.8073 (pm20) REVERT: G 89 GLN cc_start: 0.6902 (tp-100) cc_final: 0.6545 (tp40) REVERT: G 143 TYR cc_start: 0.9028 (t80) cc_final: 0.8382 (t80) REVERT: G 150 GLU cc_start: 0.8916 (tp30) cc_final: 0.8683 (tm-30) REVERT: G 157 LYS cc_start: 0.8492 (mmtt) cc_final: 0.8174 (mmmt) REVERT: G 166 GLU cc_start: 0.8605 (tp30) cc_final: 0.7941 (tp30) REVERT: G 202 ASN cc_start: 0.8828 (t0) cc_final: 0.8553 (t0) REVERT: G 229 ASP cc_start: 0.8472 (m-30) cc_final: 0.8199 (p0) REVERT: H 67 GLN cc_start: 0.8660 (mm110) cc_final: 0.8159 (tm-30) REVERT: H 82 TYR cc_start: 0.8471 (p90) cc_final: 0.8009 (p90) REVERT: H 118 LEU cc_start: 0.8644 (OUTLIER) cc_final: 0.8372 (tp) REVERT: H 142 LYS cc_start: 0.9227 (mmmt) cc_final: 0.8870 (tptt) REVERT: H 157 LYS cc_start: 0.8933 (mmmt) cc_final: 0.8659 (mmmt) REVERT: H 158 PHE cc_start: 0.8144 (OUTLIER) cc_final: 0.7878 (m-80) REVERT: H 166 GLU cc_start: 0.8573 (tp30) cc_final: 0.8168 (tp30) REVERT: H 207 PHE cc_start: 0.8761 (t80) cc_final: 0.8379 (t80) REVERT: H 230 LEU cc_start: 0.8804 (OUTLIER) cc_final: 0.8454 (tt) REVERT: H 345 MET cc_start: 0.9022 (mmt) cc_final: 0.8534 (mmm) REVERT: I 17 ARG cc_start: 0.7287 (ttt180) cc_final: 0.6759 (tmt170) REVERT: I 63 GLN cc_start: 0.8586 (pm20) cc_final: 0.8148 (pm20) REVERT: I 75 TYR cc_start: 0.7941 (t80) cc_final: 0.7364 (t80) REVERT: I 150 GLU cc_start: 0.8915 (tp30) cc_final: 0.8676 (tm-30) REVERT: I 157 LYS cc_start: 0.8485 (mmtt) cc_final: 0.8151 (mmmt) REVERT: I 166 GLU cc_start: 0.8551 (tp30) cc_final: 0.8165 (tp30) REVERT: I 316 LEU cc_start: 0.7635 (mm) cc_final: 0.7299 (mm) REVERT: J 82 TYR cc_start: 0.8433 (p90) cc_final: 0.8008 (p90) REVERT: J 92 PHE cc_start: 0.6622 (m-80) cc_final: 0.6388 (p90) REVERT: J 118 LEU cc_start: 0.8587 (tp) cc_final: 0.8357 (tp) REVERT: J 142 LYS cc_start: 0.9201 (mmmt) cc_final: 0.8822 (tppt) REVERT: J 157 LYS cc_start: 0.8922 (mmmt) cc_final: 0.8650 (mmmt) REVERT: J 158 PHE cc_start: 0.8169 (OUTLIER) cc_final: 0.7788 (m-80) REVERT: J 166 GLU cc_start: 0.8494 (tp30) cc_final: 0.8104 (tp30) REVERT: J 207 PHE cc_start: 0.8866 (t80) cc_final: 0.8540 (t80) REVERT: J 230 LEU cc_start: 0.8802 (OUTLIER) cc_final: 0.8456 (tt) REVERT: K 17 ARG cc_start: 0.7199 (ttt180) cc_final: 0.6678 (tmt170) REVERT: K 41 VAL cc_start: 0.8458 (p) cc_final: 0.8165 (p) REVERT: K 63 GLN cc_start: 0.8540 (pm20) cc_final: 0.8015 (pm20) REVERT: K 75 TYR cc_start: 0.8140 (t80) cc_final: 0.7409 (t80) REVERT: K 150 GLU cc_start: 0.8831 (tp30) cc_final: 0.8620 (tm-30) REVERT: K 156 ASP cc_start: 0.8563 (t0) cc_final: 0.7740 (t0) REVERT: K 157 LYS cc_start: 0.8515 (mmtt) cc_final: 0.8180 (mmmt) REVERT: K 159 LYS cc_start: 0.8632 (mmmm) cc_final: 0.8238 (mmmm) REVERT: K 166 GLU cc_start: 0.9193 (tt0) cc_final: 0.8753 (tp30) REVERT: K 186 ARG cc_start: 0.8340 (mtt-85) cc_final: 0.7970 (mmt90) REVERT: K 207 PHE cc_start: 0.8853 (t80) cc_final: 0.8627 (t80) REVERT: K 247 HIS cc_start: 0.8039 (m90) cc_final: 0.7804 (m170) REVERT: K 309 GLN cc_start: 0.8941 (pt0) cc_final: 0.8610 (pm20) REVERT: K 336 GLU cc_start: 0.6545 (OUTLIER) cc_final: 0.5484 (mp0) REVERT: L 67 GLN cc_start: 0.8665 (mm110) cc_final: 0.8179 (tm-30) REVERT: L 92 PHE cc_start: 0.6335 (m-80) cc_final: 0.6126 (p90) REVERT: L 118 LEU cc_start: 0.8573 (OUTLIER) cc_final: 0.8344 (tp) REVERT: L 142 LYS cc_start: 0.9232 (mmmt) cc_final: 0.8877 (tppt) REVERT: L 157 LYS cc_start: 0.8920 (mmmt) cc_final: 0.8647 (mmmt) REVERT: L 158 PHE cc_start: 0.8171 (OUTLIER) cc_final: 0.7797 (m-80) REVERT: L 166 GLU cc_start: 0.8563 (tp30) cc_final: 0.8174 (tp30) REVERT: L 207 PHE cc_start: 0.8860 (t80) cc_final: 0.8538 (t80) REVERT: L 230 LEU cc_start: 0.8801 (OUTLIER) cc_final: 0.8459 (tt) REVERT: M 17 ARG cc_start: 0.7202 (ttt180) cc_final: 0.6649 (tmt170) REVERT: M 29 ARG cc_start: 0.7839 (tpt-90) cc_final: 0.7457 (tpt-90) REVERT: M 63 GLN cc_start: 0.8625 (pm20) cc_final: 0.8053 (pm20) REVERT: M 89 GLN cc_start: 0.6138 (tp-100) cc_final: 0.5060 (mp10) REVERT: M 117 PHE cc_start: 0.7750 (t80) cc_final: 0.7480 (t80) REVERT: M 121 ILE cc_start: 0.8294 (mt) cc_final: 0.7822 (mt) REVERT: M 143 TYR cc_start: 0.9039 (t80) cc_final: 0.8358 (t80) REVERT: M 150 GLU cc_start: 0.8914 (tp30) cc_final: 0.8683 (tm-30) REVERT: M 157 LYS cc_start: 0.8486 (mmtt) cc_final: 0.8177 (mmmt) REVERT: M 166 GLU cc_start: 0.8607 (tp30) cc_final: 0.7938 (tp30) REVERT: N 59 TRP cc_start: 0.8722 (t-100) cc_final: 0.8438 (t-100) REVERT: N 118 LEU cc_start: 0.8570 (OUTLIER) cc_final: 0.8276 (tp) REVERT: N 121 ILE cc_start: 0.8368 (mt) cc_final: 0.8139 (mt) REVERT: N 142 LYS cc_start: 0.9227 (mmmt) cc_final: 0.8898 (tppt) REVERT: N 157 LYS cc_start: 0.8985 (mmmt) cc_final: 0.8714 (mmmt) REVERT: N 158 PHE cc_start: 0.8189 (OUTLIER) cc_final: 0.7927 (m-80) REVERT: N 166 GLU cc_start: 0.8549 (tp30) cc_final: 0.8151 (tp30) REVERT: N 207 PHE cc_start: 0.8741 (t80) cc_final: 0.8369 (t80) REVERT: N 230 LEU cc_start: 0.8797 (OUTLIER) cc_final: 0.8452 (tt) REVERT: N 345 MET cc_start: 0.9010 (mmt) cc_final: 0.8549 (mmm) REVERT: O 17 ARG cc_start: 0.7195 (ttt180) cc_final: 0.6661 (tmt170) REVERT: O 29 ARG cc_start: 0.7808 (tpt-90) cc_final: 0.7536 (tpt-90) REVERT: O 143 TYR cc_start: 0.9060 (t80) cc_final: 0.8436 (t80) REVERT: O 150 GLU cc_start: 0.8920 (tp30) cc_final: 0.8677 (tm-30) REVERT: O 157 LYS cc_start: 0.8514 (mmtt) cc_final: 0.8270 (mmmt) REVERT: O 166 GLU cc_start: 0.8611 (tp30) cc_final: 0.7949 (tp30) REVERT: O 229 ASP cc_start: 0.8509 (m-30) cc_final: 0.8139 (p0) REVERT: P 92 PHE cc_start: 0.6604 (m-80) cc_final: 0.6379 (p90) REVERT: P 118 LEU cc_start: 0.8590 (OUTLIER) cc_final: 0.8349 (tp) REVERT: P 142 LYS cc_start: 0.9234 (mmmt) cc_final: 0.8850 (tptt) REVERT: P 156 ASP cc_start: 0.8738 (t0) cc_final: 0.8056 (t0) REVERT: P 157 LYS cc_start: 0.8924 (mmmt) cc_final: 0.8557 (mmmt) REVERT: P 158 PHE cc_start: 0.8077 (OUTLIER) cc_final: 0.7804 (m-80) REVERT: P 166 GLU cc_start: 0.8562 (tp30) cc_final: 0.8152 (tp30) REVERT: P 207 PHE cc_start: 0.8826 (t80) cc_final: 0.8490 (t80) REVERT: P 230 LEU cc_start: 0.8803 (OUTLIER) cc_final: 0.8461 (tt) REVERT: P 345 MET cc_start: 0.9035 (mmt) cc_final: 0.8564 (mmm) REVERT: P 363 ASN cc_start: 0.8245 (m-40) cc_final: 0.8035 (m-40) outliers start: 343 outliers final: 289 residues processed: 1908 average time/residue: 0.5671 time to fit residues: 1841.3088 Evaluate side-chains 1977 residues out of total 5120 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 314 poor density : 1663 time to evaluate : 5.464 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 43 SER Chi-restraints excluded: chain A residue 47 LEU Chi-restraints excluded: chain A residue 58 CYS Chi-restraints excluded: chain A residue 97 ARG Chi-restraints excluded: chain A residue 111 VAL Chi-restraints excluded: chain A residue 158 PHE Chi-restraints excluded: chain A residue 177 ILE Chi-restraints excluded: chain A residue 190 LEU Chi-restraints excluded: chain A residue 193 THR Chi-restraints excluded: chain A residue 238 THR Chi-restraints excluded: chain A residue 244 ARG Chi-restraints excluded: chain A residue 248 CYS Chi-restraints excluded: chain A residue 260 LEU Chi-restraints excluded: chain A residue 261 ASP Chi-restraints excluded: chain A residue 264 LEU Chi-restraints excluded: chain A residue 274 GLU Chi-restraints excluded: chain A residue 290 VAL Chi-restraints excluded: chain A residue 299 ILE Chi-restraints excluded: chain A residue 311 THR Chi-restraints excluded: chain A residue 342 MET Chi-restraints excluded: chain B residue 29 ARG Chi-restraints excluded: chain B residue 43 SER Chi-restraints excluded: chain B residue 60 THR Chi-restraints excluded: chain B residue 111 VAL Chi-restraints excluded: chain B residue 118 LEU Chi-restraints excluded: chain B residue 136 ASP Chi-restraints excluded: chain B residue 137 LEU Chi-restraints excluded: chain B residue 158 PHE Chi-restraints excluded: chain B residue 190 LEU Chi-restraints excluded: chain B residue 194 LEU Chi-restraints excluded: chain B residue 201 VAL Chi-restraints excluded: chain B residue 211 THR Chi-restraints excluded: chain B residue 213 LEU Chi-restraints excluded: chain B residue 230 LEU Chi-restraints excluded: chain B residue 238 THR Chi-restraints excluded: chain B residue 244 ARG Chi-restraints excluded: chain B residue 258 VAL Chi-restraints excluded: chain B residue 261 ASP Chi-restraints excluded: chain B residue 277 PHE Chi-restraints excluded: chain B residue 284 LEU Chi-restraints excluded: chain B residue 285 VAL Chi-restraints excluded: chain B residue 290 VAL Chi-restraints excluded: chain C residue 43 SER Chi-restraints excluded: chain C residue 47 LEU Chi-restraints excluded: chain C residue 58 CYS Chi-restraints excluded: chain C residue 84 VAL Chi-restraints excluded: chain C residue 97 ARG Chi-restraints excluded: chain C residue 111 VAL Chi-restraints excluded: chain C residue 158 PHE Chi-restraints excluded: chain C residue 190 LEU Chi-restraints excluded: chain C residue 238 THR Chi-restraints excluded: chain C residue 261 ASP Chi-restraints excluded: chain C residue 274 GLU Chi-restraints excluded: chain C residue 290 VAL Chi-restraints excluded: chain C residue 311 THR Chi-restraints excluded: chain C residue 342 MET Chi-restraints excluded: chain D residue 29 ARG Chi-restraints excluded: chain D residue 43 SER Chi-restraints excluded: chain D residue 60 THR Chi-restraints excluded: chain D residue 111 VAL Chi-restraints excluded: chain D residue 118 LEU Chi-restraints excluded: chain D residue 136 ASP Chi-restraints excluded: chain D residue 137 LEU Chi-restraints excluded: chain D residue 158 PHE Chi-restraints excluded: chain D residue 187 ASN Chi-restraints excluded: chain D residue 190 LEU Chi-restraints excluded: chain D residue 201 VAL Chi-restraints excluded: chain D residue 211 THR Chi-restraints excluded: chain D residue 213 LEU Chi-restraints excluded: chain D residue 221 LEU Chi-restraints excluded: chain D residue 230 LEU Chi-restraints excluded: chain D residue 238 THR Chi-restraints excluded: chain D residue 244 ARG Chi-restraints excluded: chain D residue 248 CYS Chi-restraints excluded: chain D residue 258 VAL Chi-restraints excluded: chain D residue 261 ASP Chi-restraints excluded: chain D residue 274 GLU Chi-restraints excluded: chain D residue 277 PHE Chi-restraints excluded: chain D residue 285 VAL Chi-restraints excluded: chain D residue 290 VAL Chi-restraints excluded: chain E residue 43 SER Chi-restraints excluded: chain E residue 47 LEU Chi-restraints excluded: chain E residue 58 CYS Chi-restraints excluded: chain E residue 97 ARG Chi-restraints excluded: chain E residue 111 VAL Chi-restraints excluded: chain E residue 118 LEU Chi-restraints excluded: chain E residue 137 LEU Chi-restraints excluded: chain E residue 158 PHE Chi-restraints excluded: chain E residue 187 ASN Chi-restraints excluded: chain E residue 190 LEU Chi-restraints excluded: chain E residue 201 VAL Chi-restraints excluded: chain E residue 230 LEU Chi-restraints excluded: chain E residue 238 THR Chi-restraints excluded: chain E residue 244 ARG Chi-restraints excluded: chain E residue 260 LEU Chi-restraints excluded: chain E residue 261 ASP Chi-restraints excluded: chain E residue 274 GLU Chi-restraints excluded: chain E residue 277 PHE Chi-restraints excluded: chain E residue 290 VAL Chi-restraints excluded: chain E residue 311 THR Chi-restraints excluded: chain E residue 342 MET Chi-restraints excluded: chain F residue 29 ARG Chi-restraints excluded: chain F residue 43 SER Chi-restraints excluded: chain F residue 60 THR Chi-restraints excluded: chain F residue 111 VAL Chi-restraints excluded: chain F residue 118 LEU Chi-restraints excluded: chain F residue 136 ASP Chi-restraints excluded: chain F residue 137 LEU Chi-restraints excluded: chain F residue 158 PHE Chi-restraints excluded: chain F residue 171 VAL Chi-restraints excluded: chain F residue 187 ASN Chi-restraints excluded: chain F residue 190 LEU Chi-restraints excluded: chain F residue 201 VAL Chi-restraints excluded: chain F residue 211 THR Chi-restraints excluded: chain F residue 213 LEU Chi-restraints excluded: chain F residue 221 LEU Chi-restraints excluded: chain F residue 230 LEU Chi-restraints excluded: chain F residue 238 THR Chi-restraints excluded: chain F residue 244 ARG Chi-restraints excluded: chain F residue 248 CYS Chi-restraints excluded: chain F residue 258 VAL Chi-restraints excluded: chain F residue 261 ASP Chi-restraints excluded: chain F residue 274 GLU Chi-restraints excluded: chain F residue 277 PHE Chi-restraints excluded: chain F residue 290 VAL Chi-restraints excluded: chain G residue 43 SER Chi-restraints excluded: chain G residue 47 LEU Chi-restraints excluded: chain G residue 58 CYS Chi-restraints excluded: chain G residue 97 ARG Chi-restraints excluded: chain G residue 111 VAL Chi-restraints excluded: chain G residue 158 PHE Chi-restraints excluded: chain G residue 187 ASN Chi-restraints excluded: chain G residue 190 LEU Chi-restraints excluded: chain G residue 238 THR Chi-restraints excluded: chain G residue 261 ASP Chi-restraints excluded: chain G residue 274 GLU Chi-restraints excluded: chain G residue 277 PHE Chi-restraints excluded: chain G residue 290 VAL Chi-restraints excluded: chain G residue 299 ILE Chi-restraints excluded: chain G residue 342 MET Chi-restraints excluded: chain H residue 29 ARG Chi-restraints excluded: chain H residue 43 SER Chi-restraints excluded: chain H residue 111 VAL Chi-restraints excluded: chain H residue 118 LEU Chi-restraints excluded: chain H residue 136 ASP Chi-restraints excluded: chain H residue 137 LEU Chi-restraints excluded: chain H residue 158 PHE Chi-restraints excluded: chain H residue 190 LEU Chi-restraints excluded: chain H residue 194 LEU Chi-restraints excluded: chain H residue 201 VAL Chi-restraints excluded: chain H residue 211 THR Chi-restraints excluded: chain H residue 213 LEU Chi-restraints excluded: chain H residue 230 LEU Chi-restraints excluded: chain H residue 238 THR Chi-restraints excluded: chain H residue 244 ARG Chi-restraints excluded: chain H residue 248 CYS Chi-restraints excluded: chain H residue 258 VAL Chi-restraints excluded: chain H residue 261 ASP Chi-restraints excluded: chain H residue 274 GLU Chi-restraints excluded: chain H residue 277 PHE Chi-restraints excluded: chain H residue 284 LEU Chi-restraints excluded: chain H residue 285 VAL Chi-restraints excluded: chain H residue 290 VAL Chi-restraints excluded: chain I residue 43 SER Chi-restraints excluded: chain I residue 47 LEU Chi-restraints excluded: chain I residue 56 ILE Chi-restraints excluded: chain I residue 58 CYS Chi-restraints excluded: chain I residue 84 VAL Chi-restraints excluded: chain I residue 111 VAL Chi-restraints excluded: chain I residue 125 ILE Chi-restraints excluded: chain I residue 158 PHE Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain I residue 213 LEU Chi-restraints excluded: chain I residue 227 LEU Chi-restraints excluded: chain I residue 238 THR Chi-restraints excluded: chain I residue 261 ASP Chi-restraints excluded: chain I residue 264 LEU Chi-restraints excluded: chain I residue 274 GLU Chi-restraints excluded: chain I residue 277 PHE Chi-restraints excluded: chain I residue 290 VAL Chi-restraints excluded: chain I residue 299 ILE Chi-restraints excluded: chain I residue 306 THR Chi-restraints excluded: chain I residue 342 MET Chi-restraints excluded: chain J residue 29 ARG Chi-restraints excluded: chain J residue 43 SER Chi-restraints excluded: chain J residue 60 THR Chi-restraints excluded: chain J residue 111 VAL Chi-restraints excluded: chain J residue 136 ASP Chi-restraints excluded: chain J residue 137 LEU Chi-restraints excluded: chain J residue 158 PHE Chi-restraints excluded: chain J residue 190 LEU Chi-restraints excluded: chain J residue 201 VAL Chi-restraints excluded: chain J residue 211 THR Chi-restraints excluded: chain J residue 213 LEU Chi-restraints excluded: chain J residue 227 LEU Chi-restraints excluded: chain J residue 230 LEU Chi-restraints excluded: chain J residue 238 THR Chi-restraints excluded: chain J residue 244 ARG Chi-restraints excluded: chain J residue 248 CYS Chi-restraints excluded: chain J residue 258 VAL Chi-restraints excluded: chain J residue 261 ASP Chi-restraints excluded: chain J residue 277 PHE Chi-restraints excluded: chain J residue 285 VAL Chi-restraints excluded: chain J residue 290 VAL Chi-restraints excluded: chain K residue 43 SER Chi-restraints excluded: chain K residue 47 LEU Chi-restraints excluded: chain K residue 56 ILE Chi-restraints excluded: chain K residue 58 CYS Chi-restraints excluded: chain K residue 111 VAL Chi-restraints excluded: chain K residue 125 ILE Chi-restraints excluded: chain K residue 158 PHE Chi-restraints excluded: chain K residue 160 THR Chi-restraints excluded: chain K residue 177 ILE Chi-restraints excluded: chain K residue 193 THR Chi-restraints excluded: chain K residue 213 LEU Chi-restraints excluded: chain K residue 238 THR Chi-restraints excluded: chain K residue 261 ASP Chi-restraints excluded: chain K residue 264 LEU Chi-restraints excluded: chain K residue 277 PHE Chi-restraints excluded: chain K residue 290 VAL Chi-restraints excluded: chain K residue 299 ILE Chi-restraints excluded: chain K residue 306 THR Chi-restraints excluded: chain K residue 336 GLU Chi-restraints excluded: chain L residue 29 ARG Chi-restraints excluded: chain L residue 60 THR Chi-restraints excluded: chain L residue 111 VAL Chi-restraints excluded: chain L residue 118 LEU Chi-restraints excluded: chain L residue 121 ILE Chi-restraints excluded: chain L residue 136 ASP Chi-restraints excluded: chain L residue 137 LEU Chi-restraints excluded: chain L residue 158 PHE Chi-restraints excluded: chain L residue 187 ASN Chi-restraints excluded: chain L residue 190 LEU Chi-restraints excluded: chain L residue 194 LEU Chi-restraints excluded: chain L residue 201 VAL Chi-restraints excluded: chain L residue 213 LEU Chi-restraints excluded: chain L residue 227 LEU Chi-restraints excluded: chain L residue 230 LEU Chi-restraints excluded: chain L residue 238 THR Chi-restraints excluded: chain L residue 244 ARG Chi-restraints excluded: chain L residue 258 VAL Chi-restraints excluded: chain L residue 261 ASP Chi-restraints excluded: chain L residue 277 PHE Chi-restraints excluded: chain L residue 284 LEU Chi-restraints excluded: chain L residue 285 VAL Chi-restraints excluded: chain L residue 290 VAL Chi-restraints excluded: chain M residue 43 SER Chi-restraints excluded: chain M residue 58 CYS Chi-restraints excluded: chain M residue 111 VAL Chi-restraints excluded: chain M residue 158 PHE Chi-restraints excluded: chain M residue 190 LEU Chi-restraints excluded: chain M residue 201 VAL Chi-restraints excluded: chain M residue 238 THR Chi-restraints excluded: chain M residue 261 ASP Chi-restraints excluded: chain M residue 274 GLU Chi-restraints excluded: chain M residue 277 PHE Chi-restraints excluded: chain M residue 290 VAL Chi-restraints excluded: chain M residue 311 THR Chi-restraints excluded: chain M residue 342 MET Chi-restraints excluded: chain N residue 29 ARG Chi-restraints excluded: chain N residue 43 SER Chi-restraints excluded: chain N residue 111 VAL Chi-restraints excluded: chain N residue 118 LEU Chi-restraints excluded: chain N residue 136 ASP Chi-restraints excluded: chain N residue 137 LEU Chi-restraints excluded: chain N residue 158 PHE Chi-restraints excluded: chain N residue 187 ASN Chi-restraints excluded: chain N residue 190 LEU Chi-restraints excluded: chain N residue 194 LEU Chi-restraints excluded: chain N residue 201 VAL Chi-restraints excluded: chain N residue 230 LEU Chi-restraints excluded: chain N residue 238 THR Chi-restraints excluded: chain N residue 244 ARG Chi-restraints excluded: chain N residue 258 VAL Chi-restraints excluded: chain N residue 261 ASP Chi-restraints excluded: chain N residue 284 LEU Chi-restraints excluded: chain N residue 285 VAL Chi-restraints excluded: chain N residue 290 VAL Chi-restraints excluded: chain N residue 310 LYS Chi-restraints excluded: chain O residue 43 SER Chi-restraints excluded: chain O residue 58 CYS Chi-restraints excluded: chain O residue 111 VAL Chi-restraints excluded: chain O residue 137 LEU Chi-restraints excluded: chain O residue 158 PHE Chi-restraints excluded: chain O residue 190 LEU Chi-restraints excluded: chain O residue 238 THR Chi-restraints excluded: chain O residue 260 LEU Chi-restraints excluded: chain O residue 274 GLU Chi-restraints excluded: chain O residue 277 PHE Chi-restraints excluded: chain O residue 290 VAL Chi-restraints excluded: chain O residue 342 MET Chi-restraints excluded: chain P residue 29 ARG Chi-restraints excluded: chain P residue 43 SER Chi-restraints excluded: chain P residue 47 LEU Chi-restraints excluded: chain P residue 60 THR Chi-restraints excluded: chain P residue 111 VAL Chi-restraints excluded: chain P residue 118 LEU Chi-restraints excluded: chain P residue 136 ASP Chi-restraints excluded: chain P residue 137 LEU Chi-restraints excluded: chain P residue 158 PHE Chi-restraints excluded: chain P residue 171 VAL Chi-restraints excluded: chain P residue 187 ASN Chi-restraints excluded: chain P residue 190 LEU Chi-restraints excluded: chain P residue 194 LEU Chi-restraints excluded: chain P residue 201 VAL Chi-restraints excluded: chain P residue 211 THR Chi-restraints excluded: chain P residue 230 LEU Chi-restraints excluded: chain P residue 238 THR Chi-restraints excluded: chain P residue 244 ARG Chi-restraints excluded: chain P residue 248 CYS Chi-restraints excluded: chain P residue 258 VAL Chi-restraints excluded: chain P residue 261 ASP Chi-restraints excluded: chain P residue 285 VAL Chi-restraints excluded: chain P residue 290 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 576 random chunks: chunk 505 optimal weight: 7.9990 chunk 531 optimal weight: 0.9990 chunk 485 optimal weight: 20.0000 chunk 517 optimal weight: 10.0000 chunk 311 optimal weight: 10.0000 chunk 225 optimal weight: 0.8980 chunk 406 optimal weight: 0.9990 chunk 158 optimal weight: 8.9990 chunk 467 optimal weight: 3.9990 chunk 489 optimal weight: 20.0000 chunk 515 optimal weight: 7.9990 overall best weight: 2.9788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 206 GLN ** D 237 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 314 ASN ** G 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 247 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 206 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7270 moved from start: 0.6112 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.075 48816 Z= 0.260 Angle : 0.814 12.760 66480 Z= 0.398 Chirality : 0.045 0.175 7328 Planarity : 0.005 0.056 8240 Dihedral : 6.392 48.101 6347 Min Nonbonded Distance : 2.090 Molprobity Statistics. All-atom Clashscore : 16.28 Ramachandran Plot: Outliers : 0.56 % Allowed : 10.53 % Favored : 88.90 % Rotamer: Outliers : 7.30 % Allowed : 30.16 % Favored : 62.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.20 % 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: -1.27 (0.11), residues: 5696 helix: 0.46 (0.08), residues: 3568 sheet: -2.44 (0.27), residues: 288 loop : -3.24 (0.14), residues: 1840 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.001 TRP K 174 HIS 0.003 0.001 HIS D 241 PHE 0.049 0.002 PHE E 242 TYR 0.029 0.002 TYR H 172 ARG 0.014 0.001 ARG O 146 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11392 Ramachandran restraints generated. 5696 Oldfield, 0 Emsley, 5696 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11392 Ramachandran restraints generated. 5696 Oldfield, 0 Emsley, 5696 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2022 residues out of total 5120 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 374 poor density : 1648 time to evaluate : 5.301 Fit side-chains TARDY: cannot create tardy model for: "ASP A 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP B 28 " (corrupted residue). Skipping it. revert: symmetry clash TARDY: cannot create tardy model for: "ASP C 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP D 28 " (corrupted residue). Skipping it. revert: symmetry clash TARDY: cannot create tardy model for: "ASP E 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP F 28 " (corrupted residue). Skipping it. revert: symmetry clash TARDY: cannot create tardy model for: "ASP G 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP H 28 " (corrupted residue). Skipping it. revert: symmetry clash TARDY: cannot create tardy model for: "ASP I 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP J 28 " (corrupted residue). Skipping it. TARDY: cannot create tardy model for: "ASP K 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP L 28 " (corrupted residue). Skipping it. revert: symmetry clash TARDY: cannot create tardy model for: "ASP M 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP N 28 " (corrupted residue). Skipping it. TARDY: cannot create tardy model for: "ASP O 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP P 28 " (corrupted residue). Skipping it. revert: symmetry clash REVERT: A 17 ARG cc_start: 0.7197 (ttt180) cc_final: 0.6665 (tmt170) REVERT: A 29 ARG cc_start: 0.7777 (tpt-90) cc_final: 0.7482 (tpt-90) REVERT: A 59 TRP cc_start: 0.8549 (t-100) cc_final: 0.8296 (t-100) REVERT: A 63 GLN cc_start: 0.8677 (pm20) cc_final: 0.8270 (pm20) REVERT: A 142 LYS cc_start: 0.9172 (mmmt) cc_final: 0.8787 (tptt) REVERT: A 150 GLU cc_start: 0.8925 (tp30) cc_final: 0.8690 (tm-30) REVERT: A 157 LYS cc_start: 0.8412 (mmtt) cc_final: 0.8088 (mmmt) REVERT: A 166 GLU cc_start: 0.8589 (tp30) cc_final: 0.7877 (tp30) REVERT: A 363 ASN cc_start: 0.8099 (m-40) cc_final: 0.7702 (m-40) REVERT: B 118 LEU cc_start: 0.8646 (OUTLIER) cc_final: 0.8383 (tp) REVERT: B 142 LYS cc_start: 0.9222 (mmmt) cc_final: 0.8878 (tppt) REVERT: B 143 TYR cc_start: 0.8865 (t80) cc_final: 0.8485 (t80) REVERT: B 157 LYS cc_start: 0.8898 (mmmt) cc_final: 0.8583 (mmmt) REVERT: B 158 PHE cc_start: 0.8213 (OUTLIER) cc_final: 0.7919 (m-80) REVERT: B 166 GLU cc_start: 0.8535 (tp30) cc_final: 0.8122 (tp30) REVERT: B 207 PHE cc_start: 0.8789 (t80) cc_final: 0.8460 (t80) REVERT: B 230 LEU cc_start: 0.8846 (OUTLIER) cc_final: 0.8533 (tt) REVERT: B 361 MET cc_start: 0.8314 (mmt) cc_final: 0.7918 (tpt) REVERT: C 17 ARG cc_start: 0.7204 (ttt180) cc_final: 0.6684 (tmt170) REVERT: C 29 ARG cc_start: 0.7775 (tpt-90) cc_final: 0.7483 (tpt-90) REVERT: C 59 TRP cc_start: 0.8547 (t-100) cc_final: 0.8326 (t-100) REVERT: C 63 GLN cc_start: 0.8679 (pm20) cc_final: 0.8068 (pm20) REVERT: C 75 TYR cc_start: 0.7923 (t80) cc_final: 0.7497 (t80) REVERT: C 142 LYS cc_start: 0.9180 (mmmt) cc_final: 0.8777 (tptt) REVERT: C 150 GLU cc_start: 0.8928 (tp30) cc_final: 0.8691 (tm-30) REVERT: C 157 LYS cc_start: 0.8466 (mmtt) cc_final: 0.8127 (mmmt) REVERT: C 166 GLU cc_start: 0.8650 (tp30) cc_final: 0.7992 (tp30) REVERT: C 365 CYS cc_start: 0.6318 (t) cc_final: 0.5970 (t) REVERT: D 118 LEU cc_start: 0.8617 (OUTLIER) cc_final: 0.8380 (tp) REVERT: D 142 LYS cc_start: 0.9226 (mmmt) cc_final: 0.8906 (tppt) REVERT: D 143 TYR cc_start: 0.8962 (t80) cc_final: 0.8564 (t80) REVERT: D 157 LYS cc_start: 0.8910 (mmmt) cc_final: 0.8627 (mmmt) REVERT: D 158 PHE cc_start: 0.8273 (OUTLIER) cc_final: 0.7937 (m-80) REVERT: D 166 GLU cc_start: 0.8567 (tp30) cc_final: 0.8169 (tp30) REVERT: D 230 LEU cc_start: 0.8837 (OUTLIER) cc_final: 0.8487 (tt) REVERT: D 345 MET cc_start: 0.9116 (mmt) cc_final: 0.8817 (mmm) REVERT: E 17 ARG cc_start: 0.7194 (ttt180) cc_final: 0.6669 (tmt170) REVERT: E 29 ARG cc_start: 0.7788 (tpt-90) cc_final: 0.7517 (tpt-90) REVERT: E 117 PHE cc_start: 0.7686 (t80) cc_final: 0.7405 (t80) REVERT: E 118 LEU cc_start: 0.8639 (OUTLIER) cc_final: 0.8334 (tp) REVERT: E 121 ILE cc_start: 0.8336 (mt) cc_final: 0.7873 (mt) REVERT: E 142 LYS cc_start: 0.9202 (mmmt) cc_final: 0.8803 (tptt) REVERT: E 143 TYR cc_start: 0.8795 (t80) cc_final: 0.8467 (t80) REVERT: E 150 GLU cc_start: 0.8912 (tp30) cc_final: 0.8677 (tm-30) REVERT: E 157 LYS cc_start: 0.8420 (mmtt) cc_final: 0.8091 (mmmt) REVERT: E 166 GLU cc_start: 0.8637 (tp30) cc_final: 0.7971 (tp30) REVERT: F 118 LEU cc_start: 0.8597 (OUTLIER) cc_final: 0.8303 (tp) REVERT: F 121 ILE cc_start: 0.8453 (mt) cc_final: 0.8228 (mt) REVERT: F 142 LYS cc_start: 0.9232 (mmmt) cc_final: 0.8913 (tppt) REVERT: F 156 ASP cc_start: 0.8739 (t0) cc_final: 0.8253 (t0) REVERT: F 157 LYS cc_start: 0.8925 (mmmt) cc_final: 0.8549 (mmmt) REVERT: F 158 PHE cc_start: 0.8296 (OUTLIER) cc_final: 0.7957 (m-80) REVERT: F 166 GLU cc_start: 0.8589 (tp30) cc_final: 0.8213 (tp30) REVERT: F 171 VAL cc_start: 0.9069 (OUTLIER) cc_final: 0.8802 (p) REVERT: F 207 PHE cc_start: 0.8754 (t80) cc_final: 0.8441 (t80) REVERT: F 230 LEU cc_start: 0.8839 (OUTLIER) cc_final: 0.8492 (tt) REVERT: F 345 MET cc_start: 0.9039 (mmt) cc_final: 0.8781 (mmt) REVERT: G 17 ARG cc_start: 0.7199 (ttt180) cc_final: 0.6673 (tmt170) REVERT: G 63 GLN cc_start: 0.8685 (pm20) cc_final: 0.8086 (pm20) REVERT: G 75 TYR cc_start: 0.7957 (t80) cc_final: 0.7558 (t80) REVERT: G 89 GLN cc_start: 0.6928 (tp-100) cc_final: 0.6600 (tp40) REVERT: G 143 TYR cc_start: 0.9061 (t80) cc_final: 0.8484 (t80) REVERT: G 150 GLU cc_start: 0.8922 (tp30) cc_final: 0.8682 (tm-30) REVERT: G 157 LYS cc_start: 0.8485 (mmtt) cc_final: 0.8157 (mmmt) REVERT: G 166 GLU cc_start: 0.8636 (tp30) cc_final: 0.7974 (tp30) REVERT: G 365 CYS cc_start: 0.6254 (t) cc_final: 0.5826 (t) REVERT: H 118 LEU cc_start: 0.8636 (OUTLIER) cc_final: 0.8346 (tp) REVERT: H 142 LYS cc_start: 0.9222 (mmmt) cc_final: 0.8892 (tptt) REVERT: H 143 TYR cc_start: 0.8878 (t80) cc_final: 0.8501 (t80) REVERT: H 157 LYS cc_start: 0.8944 (mmmt) cc_final: 0.8677 (mmmt) REVERT: H 158 PHE cc_start: 0.8300 (OUTLIER) cc_final: 0.7929 (m-80) REVERT: H 166 GLU cc_start: 0.8473 (tp30) cc_final: 0.8097 (tp30) REVERT: H 207 PHE cc_start: 0.8775 (t80) cc_final: 0.8422 (t80) REVERT: H 230 LEU cc_start: 0.8810 (OUTLIER) cc_final: 0.8446 (tt) REVERT: H 345 MET cc_start: 0.9048 (mmt) cc_final: 0.8778 (mmt) REVERT: H 361 MET cc_start: 0.8485 (tpt) cc_final: 0.7863 (tpp) REVERT: I 17 ARG cc_start: 0.7288 (ttt180) cc_final: 0.6745 (tmt170) REVERT: I 63 GLN cc_start: 0.8673 (pm20) cc_final: 0.8049 (pm20) REVERT: I 75 TYR cc_start: 0.8059 (t80) cc_final: 0.7543 (t80) REVERT: I 142 LYS cc_start: 0.9203 (mmmt) cc_final: 0.8757 (tppt) REVERT: I 150 GLU cc_start: 0.8905 (tp30) cc_final: 0.8694 (tm-30) REVERT: I 157 LYS cc_start: 0.8464 (mmtt) cc_final: 0.8134 (mmmt) REVERT: I 166 GLU cc_start: 0.8587 (tp30) cc_final: 0.8189 (tp30) REVERT: I 365 CYS cc_start: 0.6207 (t) cc_final: 0.5786 (t) REVERT: J 92 PHE cc_start: 0.6680 (m-80) cc_final: 0.6378 (p90) REVERT: J 118 LEU cc_start: 0.8606 (tp) cc_final: 0.8381 (tp) REVERT: J 142 LYS cc_start: 0.9187 (mmmt) cc_final: 0.8909 (tppt) REVERT: J 157 LYS cc_start: 0.8942 (mmmt) cc_final: 0.8676 (mmmt) REVERT: J 158 PHE cc_start: 0.8291 (OUTLIER) cc_final: 0.7901 (m-80) REVERT: J 166 GLU cc_start: 0.8527 (tp30) cc_final: 0.8138 (tp30) REVERT: J 207 PHE cc_start: 0.8874 (t80) cc_final: 0.8512 (t80) REVERT: J 230 LEU cc_start: 0.8803 (OUTLIER) cc_final: 0.8451 (tt) REVERT: K 17 ARG cc_start: 0.7200 (ttt180) cc_final: 0.6667 (tmt170) REVERT: K 75 TYR cc_start: 0.8191 (t80) cc_final: 0.7514 (t80) REVERT: K 150 GLU cc_start: 0.8930 (tp30) cc_final: 0.8695 (tm-30) REVERT: K 156 ASP cc_start: 0.8602 (t0) cc_final: 0.7828 (t0) REVERT: K 157 LYS cc_start: 0.8476 (mmtt) cc_final: 0.8148 (mmmt) REVERT: K 166 GLU cc_start: 0.9209 (tt0) cc_final: 0.8766 (tp30) REVERT: K 186 ARG cc_start: 0.8360 (mtt-85) cc_final: 0.7968 (mmt90) REVERT: K 210 LEU cc_start: 0.9031 (tt) cc_final: 0.8823 (tp) REVERT: K 247 HIS cc_start: 0.8061 (m90) cc_final: 0.7796 (m170) REVERT: K 336 GLU cc_start: 0.6590 (OUTLIER) cc_final: 0.5509 (mp0) REVERT: L 92 PHE cc_start: 0.6338 (m-80) cc_final: 0.6028 (p90) REVERT: L 118 LEU cc_start: 0.8615 (OUTLIER) cc_final: 0.8368 (tp) REVERT: L 142 LYS cc_start: 0.9241 (mmmt) cc_final: 0.8893 (tppt) REVERT: L 157 LYS cc_start: 0.8941 (mmmt) cc_final: 0.8673 (mmmt) REVERT: L 158 PHE cc_start: 0.8267 (OUTLIER) cc_final: 0.7823 (m-80) REVERT: L 166 GLU cc_start: 0.8551 (tp30) cc_final: 0.8145 (tp30) REVERT: L 207 PHE cc_start: 0.8874 (t80) cc_final: 0.8514 (t80) REVERT: L 230 LEU cc_start: 0.8802 (OUTLIER) cc_final: 0.8455 (tt) REVERT: M 17 ARG cc_start: 0.7179 (ttt180) cc_final: 0.6657 (tmt170) REVERT: M 29 ARG cc_start: 0.7808 (tpt-90) cc_final: 0.7497 (tpt-90) REVERT: M 59 TRP cc_start: 0.8547 (t-100) cc_final: 0.8322 (t-100) REVERT: M 63 GLN cc_start: 0.8651 (pm20) cc_final: 0.8241 (pm20) REVERT: M 117 PHE cc_start: 0.7748 (t80) cc_final: 0.7485 (t80) REVERT: M 121 ILE cc_start: 0.8325 (mt) cc_final: 0.7865 (mt) REVERT: M 142 LYS cc_start: 0.9214 (mmmt) cc_final: 0.8815 (tptt) REVERT: M 150 GLU cc_start: 0.8924 (tp30) cc_final: 0.8687 (tm-30) REVERT: M 157 LYS cc_start: 0.8424 (mmtt) cc_final: 0.8094 (mmmt) REVERT: M 166 GLU cc_start: 0.8635 (tp30) cc_final: 0.7979 (tp30) REVERT: M 365 CYS cc_start: 0.6350 (t) cc_final: 0.5903 (t) REVERT: N 118 LEU cc_start: 0.8586 (OUTLIER) cc_final: 0.8284 (tp) REVERT: N 121 ILE cc_start: 0.8341 (mt) cc_final: 0.8109 (mt) REVERT: N 142 LYS cc_start: 0.9229 (mmmt) cc_final: 0.8910 (tppt) REVERT: N 156 ASP cc_start: 0.8731 (t0) cc_final: 0.8243 (t0) REVERT: N 157 LYS cc_start: 0.8923 (mmmt) cc_final: 0.8544 (mmmt) REVERT: N 158 PHE cc_start: 0.8255 (OUTLIER) cc_final: 0.7886 (m-80) REVERT: N 166 GLU cc_start: 0.8560 (tp30) cc_final: 0.8161 (tp30) REVERT: N 207 PHE cc_start: 0.8774 (t80) cc_final: 0.8392 (t80) REVERT: N 230 LEU cc_start: 0.8836 (OUTLIER) cc_final: 0.8494 (tt) REVERT: N 345 MET cc_start: 0.9060 (mmt) cc_final: 0.8826 (mmt) REVERT: O 17 ARG cc_start: 0.7191 (ttt180) cc_final: 0.6670 (tmt170) REVERT: O 29 ARG cc_start: 0.7817 (tpt-90) cc_final: 0.7510 (tpt-90) REVERT: O 63 GLN cc_start: 0.8677 (pm20) cc_final: 0.8279 (pm20) REVERT: O 89 GLN cc_start: 0.5882 (tp-100) cc_final: 0.5196 (mp10) REVERT: O 142 LYS cc_start: 0.9198 (mmmt) cc_final: 0.8678 (tppt) REVERT: O 143 TYR cc_start: 0.9182 (t80) cc_final: 0.8585 (t80) REVERT: O 150 GLU cc_start: 0.8937 (tp30) cc_final: 0.8715 (tm-30) REVERT: O 157 LYS cc_start: 0.8417 (mmtt) cc_final: 0.8094 (mmmt) REVERT: O 166 GLU cc_start: 0.8642 (tp30) cc_final: 0.7959 (tp30) REVERT: O 349 LEU cc_start: 0.8341 (mp) cc_final: 0.8074 (mp) REVERT: O 365 CYS cc_start: 0.6099 (t) cc_final: 0.5827 (t) REVERT: O 366 GLN cc_start: 0.8550 (mm-40) cc_final: 0.8297 (tp40) REVERT: P 92 PHE cc_start: 0.6665 (m-80) cc_final: 0.6377 (p90) REVERT: P 118 LEU cc_start: 0.8618 (tp) cc_final: 0.8375 (tp) REVERT: P 142 LYS cc_start: 0.9235 (mmmt) cc_final: 0.8859 (tptt) REVERT: P 143 TYR cc_start: 0.8968 (t80) cc_final: 0.8611 (t80) REVERT: P 156 ASP cc_start: 0.8788 (t0) cc_final: 0.8119 (t0) REVERT: P 157 LYS cc_start: 0.8934 (mmmt) cc_final: 0.8576 (mmmt) REVERT: P 158 PHE cc_start: 0.8274 (OUTLIER) cc_final: 0.7916 (m-80) REVERT: P 166 GLU cc_start: 0.8572 (tp30) cc_final: 0.8144 (tp30) REVERT: P 207 PHE cc_start: 0.8778 (t80) cc_final: 0.8466 (t80) REVERT: P 230 LEU cc_start: 0.8808 (OUTLIER) cc_final: 0.8451 (tt) REVERT: P 345 MET cc_start: 0.9068 (mmt) cc_final: 0.8804 (mmt) REVERT: P 363 ASN cc_start: 0.7987 (m-40) cc_final: 0.7738 (m-40) outliers start: 374 outliers final: 330 residues processed: 1786 average time/residue: 0.5277 time to fit residues: 1593.8141 Evaluate side-chains 1970 residues out of total 5120 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 355 poor density : 1615 time to evaluate : 5.751 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 43 SER Chi-restraints excluded: chain A residue 47 LEU Chi-restraints excluded: chain A residue 58 CYS Chi-restraints excluded: chain A residue 97 ARG Chi-restraints excluded: chain A residue 111 VAL Chi-restraints excluded: chain A residue 125 ILE Chi-restraints excluded: chain A residue 137 LEU Chi-restraints excluded: chain A residue 158 PHE Chi-restraints excluded: chain A residue 177 ILE Chi-restraints excluded: chain A residue 190 LEU Chi-restraints excluded: chain A residue 193 THR Chi-restraints excluded: chain A residue 238 THR Chi-restraints excluded: chain A residue 244 ARG Chi-restraints excluded: chain A residue 248 CYS Chi-restraints excluded: chain A residue 260 LEU Chi-restraints excluded: chain A residue 261 ASP Chi-restraints excluded: chain A residue 264 LEU Chi-restraints excluded: chain A residue 274 GLU Chi-restraints excluded: chain A residue 290 VAL Chi-restraints excluded: chain A residue 299 ILE Chi-restraints excluded: chain A residue 311 THR Chi-restraints excluded: chain A residue 342 MET Chi-restraints excluded: chain B residue 29 ARG Chi-restraints excluded: chain B residue 43 SER Chi-restraints excluded: chain B residue 47 LEU Chi-restraints excluded: chain B residue 60 THR Chi-restraints excluded: chain B residue 111 VAL Chi-restraints excluded: chain B residue 118 LEU Chi-restraints excluded: chain B residue 125 ILE Chi-restraints excluded: chain B residue 136 ASP Chi-restraints excluded: chain B residue 137 LEU Chi-restraints excluded: chain B residue 158 PHE Chi-restraints excluded: chain B residue 190 LEU Chi-restraints excluded: chain B residue 194 LEU Chi-restraints excluded: chain B residue 201 VAL Chi-restraints excluded: chain B residue 211 THR Chi-restraints excluded: chain B residue 213 LEU Chi-restraints excluded: chain B residue 230 LEU Chi-restraints excluded: chain B residue 238 THR Chi-restraints excluded: chain B residue 244 ARG Chi-restraints excluded: chain B residue 258 VAL Chi-restraints excluded: chain B residue 260 LEU Chi-restraints excluded: chain B residue 261 ASP Chi-restraints excluded: chain B residue 274 GLU Chi-restraints excluded: chain B residue 277 PHE Chi-restraints excluded: chain B residue 285 VAL Chi-restraints excluded: chain B residue 290 VAL Chi-restraints excluded: chain C residue 43 SER Chi-restraints excluded: chain C residue 47 LEU Chi-restraints excluded: chain C residue 58 CYS Chi-restraints excluded: chain C residue 84 VAL Chi-restraints excluded: chain C residue 97 ARG Chi-restraints excluded: chain C residue 111 VAL Chi-restraints excluded: chain C residue 125 ILE Chi-restraints excluded: chain C residue 158 PHE Chi-restraints excluded: chain C residue 190 LEU Chi-restraints excluded: chain C residue 194 LEU Chi-restraints excluded: chain C residue 238 THR Chi-restraints excluded: chain C residue 244 ARG Chi-restraints excluded: chain C residue 248 CYS Chi-restraints excluded: chain C residue 260 LEU Chi-restraints excluded: chain C residue 261 ASP Chi-restraints excluded: chain C residue 274 GLU Chi-restraints excluded: chain C residue 277 PHE Chi-restraints excluded: chain C residue 290 VAL Chi-restraints excluded: chain C residue 311 THR Chi-restraints excluded: chain C residue 342 MET Chi-restraints excluded: chain D residue 43 SER Chi-restraints excluded: chain D residue 47 LEU Chi-restraints excluded: chain D residue 60 THR Chi-restraints excluded: chain D residue 111 VAL Chi-restraints excluded: chain D residue 118 LEU Chi-restraints excluded: chain D residue 125 ILE Chi-restraints excluded: chain D residue 136 ASP Chi-restraints excluded: chain D residue 137 LEU Chi-restraints excluded: chain D residue 158 PHE Chi-restraints excluded: chain D residue 190 LEU Chi-restraints excluded: chain D residue 194 LEU Chi-restraints excluded: chain D residue 201 VAL Chi-restraints excluded: chain D residue 211 THR Chi-restraints excluded: chain D residue 213 LEU Chi-restraints excluded: chain D residue 230 LEU Chi-restraints excluded: chain D residue 238 THR Chi-restraints excluded: chain D residue 244 ARG Chi-restraints excluded: chain D residue 258 VAL Chi-restraints excluded: chain D residue 260 LEU Chi-restraints excluded: chain D residue 261 ASP Chi-restraints excluded: chain D residue 264 LEU Chi-restraints excluded: chain D residue 274 GLU Chi-restraints excluded: chain D residue 277 PHE Chi-restraints excluded: chain D residue 285 VAL Chi-restraints excluded: chain D residue 290 VAL Chi-restraints excluded: chain E residue 43 SER Chi-restraints excluded: chain E residue 47 LEU Chi-restraints excluded: chain E residue 58 CYS Chi-restraints excluded: chain E residue 97 ARG Chi-restraints excluded: chain E residue 111 VAL Chi-restraints excluded: chain E residue 118 LEU Chi-restraints excluded: chain E residue 125 ILE Chi-restraints excluded: chain E residue 137 LEU Chi-restraints excluded: chain E residue 158 PHE Chi-restraints excluded: chain E residue 160 THR Chi-restraints excluded: chain E residue 190 LEU Chi-restraints excluded: chain E residue 194 LEU Chi-restraints excluded: chain E residue 201 VAL Chi-restraints excluded: chain E residue 238 THR Chi-restraints excluded: chain E residue 244 ARG Chi-restraints excluded: chain E residue 260 LEU Chi-restraints excluded: chain E residue 261 ASP Chi-restraints excluded: chain E residue 274 GLU Chi-restraints excluded: chain E residue 277 PHE Chi-restraints excluded: chain E residue 290 VAL Chi-restraints excluded: chain E residue 311 THR Chi-restraints excluded: chain E residue 342 MET Chi-restraints excluded: chain F residue 43 SER Chi-restraints excluded: chain F residue 47 LEU Chi-restraints excluded: chain F residue 111 VAL Chi-restraints excluded: chain F residue 118 LEU Chi-restraints excluded: chain F residue 125 ILE Chi-restraints excluded: chain F residue 136 ASP Chi-restraints excluded: chain F residue 137 LEU Chi-restraints excluded: chain F residue 158 PHE Chi-restraints excluded: chain F residue 171 VAL Chi-restraints excluded: chain F residue 190 LEU Chi-restraints excluded: chain F residue 194 LEU Chi-restraints excluded: chain F residue 201 VAL Chi-restraints excluded: chain F residue 211 THR Chi-restraints excluded: chain F residue 213 LEU Chi-restraints excluded: chain F residue 230 LEU Chi-restraints excluded: chain F residue 238 THR Chi-restraints excluded: chain F residue 244 ARG Chi-restraints excluded: chain F residue 258 VAL Chi-restraints excluded: chain F residue 260 LEU Chi-restraints excluded: chain F residue 261 ASP Chi-restraints excluded: chain F residue 264 LEU Chi-restraints excluded: chain F residue 274 GLU Chi-restraints excluded: chain F residue 277 PHE Chi-restraints excluded: chain F residue 284 LEU Chi-restraints excluded: chain F residue 290 VAL Chi-restraints excluded: chain G residue 43 SER Chi-restraints excluded: chain G residue 47 LEU Chi-restraints excluded: chain G residue 58 CYS Chi-restraints excluded: chain G residue 97 ARG Chi-restraints excluded: chain G residue 111 VAL Chi-restraints excluded: chain G residue 137 LEU Chi-restraints excluded: chain G residue 158 PHE Chi-restraints excluded: chain G residue 173 ILE Chi-restraints excluded: chain G residue 190 LEU Chi-restraints excluded: chain G residue 238 THR Chi-restraints excluded: chain G residue 244 ARG Chi-restraints excluded: chain G residue 260 LEU Chi-restraints excluded: chain G residue 261 ASP Chi-restraints excluded: chain G residue 274 GLU Chi-restraints excluded: chain G residue 277 PHE Chi-restraints excluded: chain G residue 290 VAL Chi-restraints excluded: chain G residue 299 ILE Chi-restraints excluded: chain G residue 306 THR Chi-restraints excluded: chain G residue 311 THR Chi-restraints excluded: chain G residue 342 MET Chi-restraints excluded: chain H residue 29 ARG Chi-restraints excluded: chain H residue 43 SER Chi-restraints excluded: chain H residue 47 LEU Chi-restraints excluded: chain H residue 111 VAL Chi-restraints excluded: chain H residue 118 LEU Chi-restraints excluded: chain H residue 136 ASP Chi-restraints excluded: chain H residue 137 LEU Chi-restraints excluded: chain H residue 158 PHE Chi-restraints excluded: chain H residue 171 VAL Chi-restraints excluded: chain H residue 190 LEU Chi-restraints excluded: chain H residue 194 LEU Chi-restraints excluded: chain H residue 201 VAL Chi-restraints excluded: chain H residue 211 THR Chi-restraints excluded: chain H residue 213 LEU Chi-restraints excluded: chain H residue 230 LEU Chi-restraints excluded: chain H residue 238 THR Chi-restraints excluded: chain H residue 244 ARG Chi-restraints excluded: chain H residue 258 VAL Chi-restraints excluded: chain H residue 261 ASP Chi-restraints excluded: chain H residue 264 LEU Chi-restraints excluded: chain H residue 274 GLU Chi-restraints excluded: chain H residue 277 PHE Chi-restraints excluded: chain H residue 285 VAL Chi-restraints excluded: chain H residue 290 VAL Chi-restraints excluded: chain I residue 43 SER Chi-restraints excluded: chain I residue 47 LEU Chi-restraints excluded: chain I residue 56 ILE Chi-restraints excluded: chain I residue 58 CYS Chi-restraints excluded: chain I residue 84 VAL Chi-restraints excluded: chain I residue 111 VAL Chi-restraints excluded: chain I residue 125 ILE Chi-restraints excluded: chain I residue 158 PHE Chi-restraints excluded: chain I residue 160 THR Chi-restraints excluded: chain I residue 173 ILE Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain I residue 193 THR Chi-restraints excluded: chain I residue 201 VAL Chi-restraints excluded: chain I residue 227 LEU Chi-restraints excluded: chain I residue 238 THR Chi-restraints excluded: chain I residue 261 ASP Chi-restraints excluded: chain I residue 264 LEU Chi-restraints excluded: chain I residue 274 GLU Chi-restraints excluded: chain I residue 277 PHE Chi-restraints excluded: chain I residue 290 VAL Chi-restraints excluded: chain I residue 299 ILE Chi-restraints excluded: chain I residue 306 THR Chi-restraints excluded: chain I residue 342 MET Chi-restraints excluded: chain J residue 43 SER Chi-restraints excluded: chain J residue 60 THR Chi-restraints excluded: chain J residue 111 VAL Chi-restraints excluded: chain J residue 125 ILE Chi-restraints excluded: chain J residue 136 ASP Chi-restraints excluded: chain J residue 137 LEU Chi-restraints excluded: chain J residue 158 PHE Chi-restraints excluded: chain J residue 190 LEU Chi-restraints excluded: chain J residue 194 LEU Chi-restraints excluded: chain J residue 201 VAL Chi-restraints excluded: chain J residue 211 THR Chi-restraints excluded: chain J residue 213 LEU Chi-restraints excluded: chain J residue 221 LEU Chi-restraints excluded: chain J residue 227 LEU Chi-restraints excluded: chain J residue 230 LEU Chi-restraints excluded: chain J residue 238 THR Chi-restraints excluded: chain J residue 244 ARG Chi-restraints excluded: chain J residue 258 VAL Chi-restraints excluded: chain J residue 261 ASP Chi-restraints excluded: chain J residue 277 PHE Chi-restraints excluded: chain J residue 285 VAL Chi-restraints excluded: chain J residue 290 VAL Chi-restraints excluded: chain K residue 43 SER Chi-restraints excluded: chain K residue 47 LEU Chi-restraints excluded: chain K residue 58 CYS Chi-restraints excluded: chain K residue 84 VAL Chi-restraints excluded: chain K residue 111 VAL Chi-restraints excluded: chain K residue 125 ILE Chi-restraints excluded: chain K residue 137 LEU Chi-restraints excluded: chain K residue 158 PHE Chi-restraints excluded: chain K residue 160 THR Chi-restraints excluded: chain K residue 190 LEU Chi-restraints excluded: chain K residue 193 THR Chi-restraints excluded: chain K residue 213 LEU Chi-restraints excluded: chain K residue 238 THR Chi-restraints excluded: chain K residue 260 LEU Chi-restraints excluded: chain K residue 261 ASP Chi-restraints excluded: chain K residue 277 PHE Chi-restraints excluded: chain K residue 290 VAL Chi-restraints excluded: chain K residue 299 ILE Chi-restraints excluded: chain K residue 306 THR Chi-restraints excluded: chain K residue 336 GLU Chi-restraints excluded: chain K residue 342 MET Chi-restraints excluded: chain L residue 43 SER Chi-restraints excluded: chain L residue 60 THR Chi-restraints excluded: chain L residue 111 VAL Chi-restraints excluded: chain L residue 118 LEU Chi-restraints excluded: chain L residue 121 ILE Chi-restraints excluded: chain L residue 125 ILE Chi-restraints excluded: chain L residue 136 ASP Chi-restraints excluded: chain L residue 137 LEU Chi-restraints excluded: chain L residue 158 PHE Chi-restraints excluded: chain L residue 190 LEU Chi-restraints excluded: chain L residue 194 LEU Chi-restraints excluded: chain L residue 201 VAL Chi-restraints excluded: chain L residue 211 THR Chi-restraints excluded: chain L residue 213 LEU Chi-restraints excluded: chain L residue 221 LEU Chi-restraints excluded: chain L residue 227 LEU Chi-restraints excluded: chain L residue 230 LEU Chi-restraints excluded: chain L residue 238 THR Chi-restraints excluded: chain L residue 244 ARG Chi-restraints excluded: chain L residue 258 VAL Chi-restraints excluded: chain L residue 261 ASP Chi-restraints excluded: chain L residue 277 PHE Chi-restraints excluded: chain L residue 284 LEU Chi-restraints excluded: chain L residue 285 VAL Chi-restraints excluded: chain L residue 290 VAL Chi-restraints excluded: chain M residue 43 SER Chi-restraints excluded: chain M residue 58 CYS Chi-restraints excluded: chain M residue 111 VAL Chi-restraints excluded: chain M residue 125 ILE Chi-restraints excluded: chain M residue 158 PHE Chi-restraints excluded: chain M residue 173 ILE Chi-restraints excluded: chain M residue 190 LEU Chi-restraints excluded: chain M residue 194 LEU Chi-restraints excluded: chain M residue 201 VAL Chi-restraints excluded: chain M residue 238 THR Chi-restraints excluded: chain M residue 244 ARG Chi-restraints excluded: chain M residue 261 ASP Chi-restraints excluded: chain M residue 274 GLU Chi-restraints excluded: chain M residue 277 PHE Chi-restraints excluded: chain M residue 290 VAL Chi-restraints excluded: chain M residue 306 THR Chi-restraints excluded: chain M residue 311 THR Chi-restraints excluded: chain M residue 342 MET Chi-restraints excluded: chain N residue 43 SER Chi-restraints excluded: chain N residue 60 THR Chi-restraints excluded: chain N residue 111 VAL Chi-restraints excluded: chain N residue 118 LEU Chi-restraints excluded: chain N residue 125 ILE Chi-restraints excluded: chain N residue 136 ASP Chi-restraints excluded: chain N residue 137 LEU Chi-restraints excluded: chain N residue 158 PHE Chi-restraints excluded: chain N residue 190 LEU Chi-restraints excluded: chain N residue 194 LEU Chi-restraints excluded: chain N residue 201 VAL Chi-restraints excluded: chain N residue 230 LEU Chi-restraints excluded: chain N residue 238 THR Chi-restraints excluded: chain N residue 244 ARG Chi-restraints excluded: chain N residue 258 VAL Chi-restraints excluded: chain N residue 261 ASP Chi-restraints excluded: chain N residue 277 PHE Chi-restraints excluded: chain N residue 284 LEU Chi-restraints excluded: chain N residue 285 VAL Chi-restraints excluded: chain N residue 290 VAL Chi-restraints excluded: chain O residue 43 SER Chi-restraints excluded: chain O residue 58 CYS Chi-restraints excluded: chain O residue 111 VAL Chi-restraints excluded: chain O residue 125 ILE Chi-restraints excluded: chain O residue 137 LEU Chi-restraints excluded: chain O residue 158 PHE Chi-restraints excluded: chain O residue 173 ILE Chi-restraints excluded: chain O residue 190 LEU Chi-restraints excluded: chain O residue 194 LEU Chi-restraints excluded: chain O residue 238 THR Chi-restraints excluded: chain O residue 244 ARG Chi-restraints excluded: chain O residue 260 LEU Chi-restraints excluded: chain O residue 261 ASP Chi-restraints excluded: chain O residue 274 GLU Chi-restraints excluded: chain O residue 277 PHE Chi-restraints excluded: chain O residue 290 VAL Chi-restraints excluded: chain O residue 306 THR Chi-restraints excluded: chain O residue 311 THR Chi-restraints excluded: chain O residue 342 MET Chi-restraints excluded: chain P residue 29 ARG Chi-restraints excluded: chain P residue 43 SER Chi-restraints excluded: chain P residue 47 LEU Chi-restraints excluded: chain P residue 111 VAL Chi-restraints excluded: chain P residue 121 ILE Chi-restraints excluded: chain P residue 125 ILE Chi-restraints excluded: chain P residue 136 ASP Chi-restraints excluded: chain P residue 137 LEU Chi-restraints excluded: chain P residue 158 PHE Chi-restraints excluded: chain P residue 171 VAL Chi-restraints excluded: chain P residue 190 LEU Chi-restraints excluded: chain P residue 194 LEU Chi-restraints excluded: chain P residue 201 VAL Chi-restraints excluded: chain P residue 211 THR Chi-restraints excluded: chain P residue 230 LEU Chi-restraints excluded: chain P residue 238 THR Chi-restraints excluded: chain P residue 244 ARG Chi-restraints excluded: chain P residue 258 VAL Chi-restraints excluded: chain P residue 260 LEU Chi-restraints excluded: chain P residue 261 ASP Chi-restraints excluded: chain P residue 274 GLU Chi-restraints excluded: chain P residue 285 VAL Chi-restraints excluded: chain P residue 290 VAL Chi-restraints excluded: chain P residue 364 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 576 random chunks: chunk 339 optimal weight: 10.0000 chunk 547 optimal weight: 5.9990 chunk 333 optimal weight: 7.9990 chunk 259 optimal weight: 2.9990 chunk 380 optimal weight: 0.6980 chunk 573 optimal weight: 10.0000 chunk 528 optimal weight: 1.9990 chunk 456 optimal weight: 5.9990 chunk 47 optimal weight: 0.9990 chunk 352 optimal weight: 2.9990 chunk 280 optimal weight: 9.9990 overall best weight: 1.9388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 237 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 247 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7254 moved from start: 0.6271 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.064 48816 Z= 0.223 Angle : 0.824 13.544 66480 Z= 0.399 Chirality : 0.045 0.186 7328 Planarity : 0.005 0.053 8240 Dihedral : 6.307 50.182 6347 Min Nonbonded Distance : 2.098 Molprobity Statistics. All-atom Clashscore : 15.68 Ramachandran Plot: Outliers : 0.56 % Allowed : 9.88 % Favored : 89.55 % Rotamer: Outliers : 6.66 % Allowed : 30.41 % Favored : 62.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.18 % 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: -1.19 (0.11), residues: 5696 helix: 0.47 (0.08), residues: 3600 sheet: -2.46 (0.25), residues: 288 loop : -3.13 (0.14), residues: 1808 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP A 174 HIS 0.003 0.001 HIS I 247 PHE 0.044 0.002 PHE D 242 TYR 0.027 0.002 TYR K 172 ARG 0.014 0.001 ARG O 146 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11392 Ramachandran restraints generated. 5696 Oldfield, 0 Emsley, 5696 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11392 Ramachandran restraints generated. 5696 Oldfield, 0 Emsley, 5696 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2025 residues out of total 5120 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 341 poor density : 1684 time to evaluate : 5.200 Fit side-chains TARDY: cannot create tardy model for: "ASP A 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP B 28 " (corrupted residue). Skipping it. revert: symmetry clash TARDY: cannot create tardy model for: "ASP C 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP D 28 " (corrupted residue). Skipping it. revert: symmetry clash TARDY: cannot create tardy model for: "ASP E 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP F 28 " (corrupted residue). Skipping it. TARDY: cannot create tardy model for: "ASP G 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP H 28 " (corrupted residue). Skipping it. TARDY: cannot create tardy model for: "ASP I 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP J 28 " (corrupted residue). Skipping it. revert: symmetry clash TARDY: cannot create tardy model for: "ASP K 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP L 28 " (corrupted residue). Skipping it. revert: symmetry clash TARDY: cannot create tardy model for: "ASP M 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP N 28 " (corrupted residue). Skipping it. TARDY: cannot create tardy model for: "ASP O 28 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "ASP P 28 " (corrupted residue). Skipping it. REVERT: A 17 ARG cc_start: 0.7159 (ttt180) cc_final: 0.6632 (tmt170) REVERT: A 59 TRP cc_start: 0.8463 (t-100) cc_final: 0.8261 (t-100) REVERT: A 63 GLN cc_start: 0.8656 (pm20) cc_final: 0.8248 (pm20) REVERT: A 156 ASP cc_start: 0.8429 (t0) cc_final: 0.7450 (t0) REVERT: A 157 LYS cc_start: 0.8420 (mmtt) cc_final: 0.8063 (mmmt) REVERT: A 166 GLU cc_start: 0.8640 (tp30) cc_final: 0.8048 (tp30) REVERT: A 349 LEU cc_start: 0.8287 (mp) cc_final: 0.7918 (mp) REVERT: A 363 ASN cc_start: 0.8123 (m-40) cc_final: 0.7743 (m-40) REVERT: B 118 LEU cc_start: 0.8651 (OUTLIER) cc_final: 0.8405 (tp) REVERT: B 142 LYS cc_start: 0.9200 (mmmt) cc_final: 0.8891 (tppt) REVERT: B 143 TYR cc_start: 0.8641 (t80) cc_final: 0.8283 (t80) REVERT: B 157 LYS cc_start: 0.8904 (mmmt) cc_final: 0.8575 (mmmt) REVERT: B 158 PHE cc_start: 0.8288 (OUTLIER) cc_final: 0.7892 (m-80) REVERT: B 166 GLU cc_start: 0.8505 (tp30) cc_final: 0.8107 (tp30) REVERT: B 207 PHE cc_start: 0.8761 (t80) cc_final: 0.8434 (t80) REVERT: B 230 LEU cc_start: 0.8839 (OUTLIER) cc_final: 0.8514 (tt) REVERT: C 17 ARG cc_start: 0.7213 (ttt180) cc_final: 0.6682 (tmt170) REVERT: C 63 GLN cc_start: 0.8687 (pm20) cc_final: 0.8102 (pm20) REVERT: C 75 TYR cc_start: 0.7973 (t80) cc_final: 0.7572 (t80) REVERT: C 142 LYS cc_start: 0.9192 (mmmt) cc_final: 0.8779 (tptt) REVERT: C 157 LYS cc_start: 0.8443 (mmtt) cc_final: 0.8093 (mmmt) REVERT: C 166 GLU cc_start: 0.8623 (tp30) cc_final: 0.7933 (tp30) REVERT: C 365 CYS cc_start: 0.6286 (t) cc_final: 0.5913 (t) REVERT: D 92 PHE cc_start: 0.7563 (p90) cc_final: 0.7186 (m-80) REVERT: D 118 LEU cc_start: 0.8625 (OUTLIER) cc_final: 0.8373 (tp) REVERT: D 142 LYS cc_start: 0.9206 (mmmt) cc_final: 0.8890 (tppt) REVERT: D 143 TYR cc_start: 0.8772 (t80) cc_final: 0.8403 (t80) REVERT: D 157 LYS cc_start: 0.8912 (mmmt) cc_final: 0.8623 (mmmt) REVERT: D 158 PHE cc_start: 0.8275 (OUTLIER) cc_final: 0.7800 (m-80) REVERT: D 166 GLU cc_start: 0.8529 (tp30) cc_final: 0.8112 (tp30) REVERT: D 230 LEU cc_start: 0.8806 (OUTLIER) cc_final: 0.8453 (tt) REVERT: D 345 MET cc_start: 0.9107 (mmt) cc_final: 0.8816 (mmm) REVERT: E 17 ARG cc_start: 0.7160 (ttt180) cc_final: 0.6625 (tmt170) REVERT: E 29 ARG cc_start: 0.7764 (tpt-90) cc_final: 0.7476 (tpt-90) REVERT: E 63 GLN cc_start: 0.8683 (pm20) cc_final: 0.8057 (pm20) REVERT: E 75 TYR cc_start: 0.8026 (t80) cc_final: 0.7630 (t80) REVERT: E 89 GLN cc_start: 0.5638 (tp-100) cc_final: 0.5256 (mp10) REVERT: E 118 LEU cc_start: 0.8611 (OUTLIER) cc_final: 0.8401 (tp) REVERT: E 142 LYS cc_start: 0.9171 (mmmt) cc_final: 0.8697 (tppt) REVERT: E 157 LYS cc_start: 0.8443 (mmtt) cc_final: 0.8090 (mmmt) REVERT: E 166 GLU cc_start: 0.8567 (tp30) cc_final: 0.7963 (tp30) REVERT: E 202 ASN cc_start: 0.8869 (t0) cc_final: 0.8656 (t0) REVERT: E 363 ASN cc_start: 0.8147 (m-40) cc_final: 0.7703 (m-40) REVERT: E 366 GLN cc_start: 0.8160 (mm-40) cc_final: 0.7728 (tm-30) REVERT: F 118 LEU cc_start: 0.8593 (OUTLIER) cc_final: 0.8302 (tp) REVERT: F 121 ILE cc_start: 0.8430 (mt) cc_final: 0.8204 (mt) REVERT: F 142 LYS cc_start: 0.9206 (mmmt) cc_final: 0.8896 (tppt) REVERT: F 143 TYR cc_start: 0.8644 (t80) cc_final: 0.8347 (t80) REVERT: F 156 ASP cc_start: 0.8744 (t0) cc_final: 0.8250 (t0) REVERT: F 157 LYS cc_start: 0.8919 (mmmt) cc_final: 0.8548 (mmmt) REVERT: F 158 PHE cc_start: 0.8185 (OUTLIER) cc_final: 0.7811 (m-80) REVERT: F 166 GLU cc_start: 0.8605 (tp30) cc_final: 0.8206 (tp30) REVERT: F 207 PHE cc_start: 0.8740 (t80) cc_final: 0.8413 (t80) REVERT: F 230 LEU cc_start: 0.8778 (OUTLIER) cc_final: 0.8414 (tt) REVERT: F 345 MET cc_start: 0.9050 (mmt) cc_final: 0.8789 (mmt) REVERT: G 17 ARG cc_start: 0.7162 (ttt180) cc_final: 0.6627 (tmt170) REVERT: G 63 GLN cc_start: 0.8716 (pm20) cc_final: 0.8147 (pm20) REVERT: G 75 TYR cc_start: 0.8024 (t80) cc_final: 0.7627 (t80) REVERT: G 89 GLN cc_start: 0.6947 (tp-100) cc_final: 0.6630 (tp40) REVERT: G 142 LYS cc_start: 0.9204 (mmmt) cc_final: 0.8822 (tptt) REVERT: G 157 LYS cc_start: 0.8448 (mmtt) cc_final: 0.8092 (mmmt) REVERT: G 166 GLU cc_start: 0.8530 (tp30) cc_final: 0.7849 (tp30) REVERT: G 363 ASN cc_start: 0.8106 (m-40) cc_final: 0.7670 (m-40) REVERT: G 365 CYS cc_start: 0.6549 (t) cc_final: 0.6299 (t) REVERT: H 118 LEU cc_start: 0.8649 (OUTLIER) cc_final: 0.8389 (tp) REVERT: H 142 LYS cc_start: 0.9201 (mmmt) cc_final: 0.8909 (tppt) REVERT: H 143 TYR cc_start: 0.8717 (t80) cc_final: 0.8380 (t80) REVERT: H 156 ASP cc_start: 0.8804 (t0) cc_final: 0.8288 (t0) REVERT: H 157 LYS cc_start: 0.8938 (mmmt) cc_final: 0.8584 (mmmt) REVERT: H 158 PHE cc_start: 0.8189 (OUTLIER) cc_final: 0.7751 (m-80) REVERT: H 166 GLU cc_start: 0.8520 (tp30) cc_final: 0.8139 (tp30) REVERT: H 207 PHE cc_start: 0.8756 (t80) cc_final: 0.8398 (t80) REVERT: H 230 LEU cc_start: 0.8780 (OUTLIER) cc_final: 0.8416 (tt) REVERT: H 345 MET cc_start: 0.9057 (mmt) cc_final: 0.8788 (mmt) REVERT: I 17 ARG cc_start: 0.7208 (ttt180) cc_final: 0.6687 (tmt170) REVERT: I 63 GLN cc_start: 0.8661 (pm20) cc_final: 0.8140 (pm20) REVERT: I 75 TYR cc_start: 0.7991 (t80) cc_final: 0.7420 (t80) REVERT: I 94 GLU cc_start: 0.7892 (mm-30) cc_final: 0.7659 (mm-30) REVERT: I 142 LYS cc_start: 0.9187 (mmmt) cc_final: 0.8783 (tptt) REVERT: I 157 LYS cc_start: 0.8450 (mmtt) cc_final: 0.8099 (mmmt) REVERT: I 166 GLU cc_start: 0.8476 (tp30) cc_final: 0.7772 (tp30) REVERT: I 229 ASP cc_start: 0.8446 (m-30) cc_final: 0.8136 (p0) REVERT: I 298 TRP cc_start: 0.8030 (m100) cc_final: 0.7816 (m100) REVERT: I 309 GLN cc_start: 0.8940 (pt0) cc_final: 0.8695 (pm20) REVERT: I 316 LEU cc_start: 0.7738 (mm) cc_final: 0.7449 (mm) REVERT: I 365 CYS cc_start: 0.6516 (t) cc_final: 0.6276 (t) REVERT: J 92 PHE cc_start: 0.6657 (m-80) cc_final: 0.6418 (p90) REVERT: J 118 LEU cc_start: 0.8565 (OUTLIER) cc_final: 0.8333 (tp) REVERT: J 142 LYS cc_start: 0.9174 (mmmt) cc_final: 0.8906 (tppt) REVERT: J 143 TYR cc_start: 0.8786 (t80) cc_final: 0.8487 (t80) REVERT: J 156 ASP cc_start: 0.8797 (t0) cc_final: 0.8272 (t0) REVERT: J 157 LYS cc_start: 0.8940 (mmmt) cc_final: 0.8582 (mmmt) REVERT: J 158 PHE cc_start: 0.8312 (OUTLIER) cc_final: 0.7850 (m-80) REVERT: J 166 GLU cc_start: 0.8564 (tp30) cc_final: 0.8157 (tp30) REVERT: J 207 PHE cc_start: 0.8870 (t80) cc_final: 0.8518 (t80) REVERT: J 230 LEU cc_start: 0.8806 (OUTLIER) cc_final: 0.8462 (tt) REVERT: K 17 ARG cc_start: 0.7161 (ttt180) cc_final: 0.6633 (tmt170) REVERT: K 41 VAL cc_start: 0.8458 (p) cc_final: 0.8170 (p) REVERT: K 63 GLN cc_start: 0.8610 (pm20) cc_final: 0.8136 (pm20) REVERT: K 75 TYR cc_start: 0.8082 (t80) cc_final: 0.7441 (t80) REVERT: K 142 LYS cc_start: 0.9179 (mmmt) cc_final: 0.8647 (tppt) REVERT: K 156 ASP cc_start: 0.8634 (t0) cc_final: 0.7860 (t0) REVERT: K 157 LYS cc_start: 0.8442 (mmtt) cc_final: 0.8037 (mmmt) REVERT: K 166 GLU cc_start: 0.9166 (tt0) cc_final: 0.8680 (tp30) REVERT: K 186 ARG cc_start: 0.8359 (mtt-85) cc_final: 0.7975 (mmt90) REVERT: K 207 PHE cc_start: 0.8863 (t80) cc_final: 0.8627 (t80) REVERT: K 309 GLN cc_start: 0.8949 (pt0) cc_final: 0.8621 (pm20) REVERT: K 349 LEU cc_start: 0.8260 (mp) cc_final: 0.7986 (mp) REVERT: L 92 PHE cc_start: 0.6339 (m-80) cc_final: 0.6130 (p90) REVERT: L 118 LEU cc_start: 0.8580 (OUTLIER) cc_final: 0.8348 (tp) REVERT: L 142 LYS cc_start: 0.9215 (mmmt) cc_final: 0.8869 (tppt) REVERT: L 143 TYR cc_start: 0.8627 (t80) cc_final: 0.8333 (t80) REVERT: L 156 ASP cc_start: 0.8797 (t0) cc_final: 0.8274 (t0) REVERT: L 157 LYS cc_start: 0.8939 (mmmt) cc_final: 0.8579 (mmmt) REVERT: L 158 PHE cc_start: 0.8126 (OUTLIER) cc_final: 0.7813 (m-80) REVERT: L 166 GLU cc_start: 0.8593 (tp30) cc_final: 0.8202 (tp30) REVERT: L 207 PHE cc_start: 0.8871 (t80) cc_final: 0.8519 (t80) REVERT: L 230 LEU cc_start: 0.8775 (OUTLIER) cc_final: 0.8420 (tt) REVERT: M 17 ARG cc_start: 0.7147 (ttt180) cc_final: 0.6615 (tmt170) REVERT: M 29 ARG cc_start: 0.7734 (tpt-90) cc_final: 0.7487 (tpt-90) REVERT: M 63 GLN cc_start: 0.8673 (pm20) cc_final: 0.8061 (pm20) REVERT: M 89 GLN cc_start: 0.6488 (tp-100) cc_final: 0.5297 (mp10) REVERT: M 142 LYS cc_start: 0.9150 (mmmt) cc_final: 0.8742 (tppt) REVERT: M 143 TYR cc_start: 0.8944 (t80) cc_final: 0.8462 (t80) REVERT: M 157 LYS cc_start: 0.8447 (mmtt) cc_final: 0.8092 (mmmt) REVERT: M 166 GLU cc_start: 0.8525 (tp30) cc_final: 0.7840 (tp30) REVERT: M 363 ASN cc_start: 0.8144 (m-40) cc_final: 0.7707 (m-40) REVERT: N 118 LEU cc_start: 0.8583 (OUTLIER) cc_final: 0.8283 (tp) REVERT: N 121 ILE cc_start: 0.8462 (mt) cc_final: 0.8240 (mt) REVERT: N 142 LYS cc_start: 0.9201 (mmmt) cc_final: 0.8893 (tppt) REVERT: N 143 TYR cc_start: 0.8671 (t80) cc_final: 0.8301 (t80) REVERT: N 156 ASP cc_start: 0.8737 (t0) cc_final: 0.8238 (t0) REVERT: N 157 LYS cc_start: 0.8922 (mmmt) cc_final: 0.8548 (mmmt) REVERT: N 158 PHE cc_start: 0.8323 (OUTLIER) cc_final: 0.7926 (m-80) REVERT: N 166 GLU cc_start: 0.8590 (tp30) cc_final: 0.8193 (tp30) REVERT: N 207 PHE cc_start: 0.8750 (t80) cc_final: 0.8364 (t80) REVERT: N 230 LEU cc_start: 0.8802 (OUTLIER) cc_final: 0.8459 (tt) REVERT: N 345 MET cc_start: 0.9052 (mmt) cc_final: 0.8792 (mmt) REVERT: O 17 ARG cc_start: 0.7159 (ttt180) cc_final: 0.6626 (tmt170) REVERT: O 63 GLN cc_start: 0.8678 (pm20) cc_final: 0.8077 (pm20) REVERT: O 142 LYS cc_start: 0.9167 (mmmt) cc_final: 0.8641 (tppt) REVERT: O 157 LYS cc_start: 0.8442 (mmtt) cc_final: 0.8089 (mmmt) REVERT: O 166 GLU cc_start: 0.8563 (tp30) cc_final: 0.7867 (tp30) REVERT: O 363 ASN cc_start: 0.8139 (m-40) cc_final: 0.7690 (m-40) REVERT: O 365 CYS cc_start: 0.6415 (t) cc_final: 0.6064 (t) REVERT: O 366 GLN cc_start: 0.8371 (mm-40) cc_final: 0.7731 (tm-30) REVERT: P 92 PHE cc_start: 0.6657 (m-80) cc_final: 0.6411 (p90) REVERT: P 118 LEU cc_start: 0.8618 (OUTLIER) cc_final: 0.8368 (tp) REVERT: P 142 LYS cc_start: 0.9209 (mmmt) cc_final: 0.8841 (tptt) REVERT: P 143 TYR cc_start: 0.8858 (t80) cc_final: 0.8571 (t80) REVERT: P 156 ASP cc_start: 0.8765 (t0) cc_final: 0.8101 (t0) REVERT: P 157 LYS cc_start: 0.8932 (mmmt) cc_final: 0.8570 (mmmt) REVERT: P 158 PHE cc_start: 0.8153 (OUTLIER) cc_final: 0.7708 (m-80) REVERT: P 166 GLU cc_start: 0.8516 (tp30) cc_final: 0.8080 (tp30) REVERT: P 207 PHE cc_start: 0.8795 (t80) cc_final: 0.8472 (t80) REVERT: P 230 LEU cc_start: 0.8777 (OUTLIER) cc_final: 0.8419 (tt) REVERT: P 345 MET cc_start: 0.9065 (mmt) cc_final: 0.8797 (mmt) REVERT: P 363 ASN cc_start: 0.7919 (m-40) cc_final: 0.7658 (m-40) outliers start: 341 outliers final: 297 residues processed: 1818 average time/residue: 0.5437 time to fit residues: 1677.7509 Evaluate side-chains 1969 residues out of total 5120 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 322 poor density : 1647 time to evaluate : 4.323 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 43 SER Chi-restraints excluded: chain A residue 47 LEU Chi-restraints excluded: chain A residue 58 CYS Chi-restraints excluded: chain A residue 60 THR Chi-restraints excluded: chain A residue 111 VAL Chi-restraints excluded: chain A residue 125 ILE Chi-restraints excluded: chain A residue 158 PHE Chi-restraints excluded: chain A residue 190 LEU Chi-restraints excluded: chain A residue 193 THR Chi-restraints excluded: chain A residue 238 THR Chi-restraints excluded: chain A residue 244 ARG Chi-restraints excluded: chain A residue 248 CYS Chi-restraints excluded: chain A residue 261 ASP Chi-restraints excluded: chain A residue 264 LEU Chi-restraints excluded: chain A residue 274 GLU Chi-restraints excluded: chain A residue 290 VAL Chi-restraints excluded: chain A residue 299 ILE Chi-restraints excluded: chain A residue 311 THR Chi-restraints excluded: chain A residue 342 MET Chi-restraints excluded: chain B residue 29 ARG Chi-restraints excluded: chain B residue 43 SER Chi-restraints excluded: chain B residue 47 LEU Chi-restraints excluded: chain B residue 60 THR Chi-restraints excluded: chain B residue 111 VAL Chi-restraints excluded: chain B residue 118 LEU Chi-restraints excluded: chain B residue 136 ASP Chi-restraints excluded: chain B residue 137 LEU Chi-restraints excluded: chain B residue 158 PHE Chi-restraints excluded: chain B residue 194 LEU Chi-restraints excluded: chain B residue 201 VAL Chi-restraints excluded: chain B residue 211 THR Chi-restraints excluded: chain B residue 213 LEU Chi-restraints excluded: chain B residue 230 LEU Chi-restraints excluded: chain B residue 238 THR Chi-restraints excluded: chain B residue 244 ARG Chi-restraints excluded: chain B residue 258 VAL Chi-restraints excluded: chain B residue 261 ASP Chi-restraints excluded: chain B residue 274 GLU Chi-restraints excluded: chain B residue 277 PHE Chi-restraints excluded: chain B residue 284 LEU Chi-restraints excluded: chain B residue 285 VAL Chi-restraints excluded: chain B residue 290 VAL Chi-restraints excluded: chain C residue 43 SER Chi-restraints excluded: chain C residue 47 LEU Chi-restraints excluded: chain C residue 58 CYS Chi-restraints excluded: chain C residue 84 VAL Chi-restraints excluded: chain C residue 111 VAL Chi-restraints excluded: chain C residue 125 ILE Chi-restraints excluded: chain C residue 158 PHE Chi-restraints excluded: chain C residue 190 LEU Chi-restraints excluded: chain C residue 238 THR Chi-restraints excluded: chain C residue 244 ARG Chi-restraints excluded: chain C residue 248 CYS Chi-restraints excluded: chain C residue 261 ASP Chi-restraints excluded: chain C residue 274 GLU Chi-restraints excluded: chain C residue 290 VAL Chi-restraints excluded: chain C residue 311 THR Chi-restraints excluded: chain C residue 342 MET Chi-restraints excluded: chain D residue 43 SER Chi-restraints excluded: chain D residue 47 LEU Chi-restraints excluded: chain D residue 60 THR Chi-restraints excluded: chain D residue 111 VAL Chi-restraints excluded: chain D residue 118 LEU Chi-restraints excluded: chain D residue 136 ASP Chi-restraints excluded: chain D residue 137 LEU Chi-restraints excluded: chain D residue 158 PHE Chi-restraints excluded: chain D residue 194 LEU Chi-restraints excluded: chain D residue 201 VAL Chi-restraints excluded: chain D residue 211 THR Chi-restraints excluded: chain D residue 213 LEU Chi-restraints excluded: chain D residue 230 LEU Chi-restraints excluded: chain D residue 238 THR Chi-restraints excluded: chain D residue 244 ARG Chi-restraints excluded: chain D residue 258 VAL Chi-restraints excluded: chain D residue 261 ASP Chi-restraints excluded: chain D residue 274 GLU Chi-restraints excluded: chain D residue 277 PHE Chi-restraints excluded: chain D residue 285 VAL Chi-restraints excluded: chain D residue 290 VAL Chi-restraints excluded: chain E residue 43 SER Chi-restraints excluded: chain E residue 47 LEU Chi-restraints excluded: chain E residue 58 CYS Chi-restraints excluded: chain E residue 111 VAL Chi-restraints excluded: chain E residue 118 LEU Chi-restraints excluded: chain E residue 137 LEU Chi-restraints excluded: chain E residue 158 PHE Chi-restraints excluded: chain E residue 190 LEU Chi-restraints excluded: chain E residue 194 LEU Chi-restraints excluded: chain E residue 201 VAL Chi-restraints excluded: chain E residue 238 THR Chi-restraints excluded: chain E residue 244 ARG Chi-restraints excluded: chain E residue 261 ASP Chi-restraints excluded: chain E residue 274 GLU Chi-restraints excluded: chain E residue 277 PHE Chi-restraints excluded: chain E residue 290 VAL Chi-restraints excluded: chain E residue 311 THR Chi-restraints excluded: chain E residue 342 MET Chi-restraints excluded: chain F residue 43 SER Chi-restraints excluded: chain F residue 47 LEU Chi-restraints excluded: chain F residue 111 VAL Chi-restraints excluded: chain F residue 118 LEU Chi-restraints excluded: chain F residue 125 ILE Chi-restraints excluded: chain F residue 136 ASP Chi-restraints excluded: chain F residue 137 LEU Chi-restraints excluded: chain F residue 158 PHE Chi-restraints excluded: chain F residue 171 VAL Chi-restraints excluded: chain F residue 190 LEU Chi-restraints excluded: chain F residue 194 LEU Chi-restraints excluded: chain F residue 201 VAL Chi-restraints excluded: chain F residue 211 THR Chi-restraints excluded: chain F residue 213 LEU Chi-restraints excluded: chain F residue 230 LEU Chi-restraints excluded: chain F residue 238 THR Chi-restraints excluded: chain F residue 244 ARG Chi-restraints excluded: chain F residue 258 VAL Chi-restraints excluded: chain F residue 261 ASP Chi-restraints excluded: chain F residue 277 PHE Chi-restraints excluded: chain F residue 285 VAL Chi-restraints excluded: chain F residue 290 VAL Chi-restraints excluded: chain G residue 43 SER Chi-restraints excluded: chain G residue 47 LEU Chi-restraints excluded: chain G residue 58 CYS Chi-restraints excluded: chain G residue 84 VAL Chi-restraints excluded: chain G residue 97 ARG Chi-restraints excluded: chain G residue 111 VAL Chi-restraints excluded: chain G residue 125 ILE Chi-restraints excluded: chain G residue 137 LEU Chi-restraints excluded: chain G residue 158 PHE Chi-restraints excluded: chain G residue 160 THR Chi-restraints excluded: chain G residue 190 LEU Chi-restraints excluded: chain G residue 194 LEU Chi-restraints excluded: chain G residue 238 THR Chi-restraints excluded: chain G residue 244 ARG Chi-restraints excluded: chain G residue 261 ASP Chi-restraints excluded: chain G residue 274 GLU Chi-restraints excluded: chain G residue 290 VAL Chi-restraints excluded: chain G residue 299 ILE Chi-restraints excluded: chain G residue 306 THR Chi-restraints excluded: chain G residue 311 THR Chi-restraints excluded: chain G residue 342 MET Chi-restraints excluded: chain H residue 29 ARG Chi-restraints excluded: chain H residue 43 SER Chi-restraints excluded: chain H residue 47 LEU Chi-restraints excluded: chain H residue 111 VAL Chi-restraints excluded: chain H residue 118 LEU Chi-restraints excluded: chain H residue 136 ASP Chi-restraints excluded: chain H residue 137 LEU Chi-restraints excluded: chain H residue 158 PHE Chi-restraints excluded: chain H residue 171 VAL Chi-restraints excluded: chain H residue 194 LEU Chi-restraints excluded: chain H residue 201 VAL Chi-restraints excluded: chain H residue 211 THR Chi-restraints excluded: chain H residue 213 LEU Chi-restraints excluded: chain H residue 230 LEU Chi-restraints excluded: chain H residue 238 THR Chi-restraints excluded: chain H residue 244 ARG Chi-restraints excluded: chain H residue 258 VAL Chi-restraints excluded: chain H residue 261 ASP Chi-restraints excluded: chain H residue 277 PHE Chi-restraints excluded: chain H residue 284 LEU Chi-restraints excluded: chain H residue 285 VAL Chi-restraints excluded: chain H residue 290 VAL Chi-restraints excluded: chain I residue 43 SER Chi-restraints excluded: chain I residue 47 LEU Chi-restraints excluded: chain I residue 56 ILE Chi-restraints excluded: chain I residue 58 CYS Chi-restraints excluded: chain I residue 84 VAL Chi-restraints excluded: chain I residue 111 VAL Chi-restraints excluded: chain I residue 125 ILE Chi-restraints excluded: chain I residue 158 PHE Chi-restraints excluded: chain I residue 160 THR Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain I residue 193 THR Chi-restraints excluded: chain I residue 201 VAL Chi-restraints excluded: chain I residue 227 LEU Chi-restraints excluded: chain I residue 238 THR Chi-restraints excluded: chain I residue 244 ARG Chi-restraints excluded: chain I residue 264 LEU Chi-restraints excluded: chain I residue 274 GLU Chi-restraints excluded: chain I residue 277 PHE Chi-restraints excluded: chain I residue 290 VAL Chi-restraints excluded: chain I residue 299 ILE Chi-restraints excluded: chain I residue 306 THR Chi-restraints excluded: chain I residue 342 MET Chi-restraints excluded: chain J residue 43 SER Chi-restraints excluded: chain J residue 60 THR Chi-restraints excluded: chain J residue 111 VAL Chi-restraints excluded: chain J residue 118 LEU Chi-restraints excluded: chain J residue 136 ASP Chi-restraints excluded: chain J residue 137 LEU Chi-restraints excluded: chain J residue 158 PHE Chi-restraints excluded: chain J residue 190 LEU Chi-restraints excluded: chain J residue 194 LEU Chi-restraints excluded: chain J residue 201 VAL Chi-restraints excluded: chain J residue 211 THR Chi-restraints excluded: chain J residue 213 LEU Chi-restraints excluded: chain J residue 227 LEU Chi-restraints excluded: chain J residue 230 LEU Chi-restraints excluded: chain J residue 238 THR Chi-restraints excluded: chain J residue 244 ARG Chi-restraints excluded: chain J residue 258 VAL Chi-restraints excluded: chain J residue 261 ASP Chi-restraints excluded: chain J residue 274 GLU Chi-restraints excluded: chain J residue 277 PHE Chi-restraints excluded: chain J residue 285 VAL Chi-restraints excluded: chain J residue 290 VAL Chi-restraints excluded: chain K residue 43 SER Chi-restraints excluded: chain K residue 47 LEU Chi-restraints excluded: chain K residue 56 ILE Chi-restraints excluded: chain K residue 58 CYS Chi-restraints excluded: chain K residue 84 VAL Chi-restraints excluded: chain K residue 111 VAL Chi-restraints excluded: chain K residue 125 ILE Chi-restraints excluded: chain K residue 158 PHE Chi-restraints excluded: chain K residue 160 THR Chi-restraints excluded: chain K residue 177 ILE Chi-restraints excluded: chain K residue 190 LEU Chi-restraints excluded: chain K residue 193 THR Chi-restraints excluded: chain K residue 213 LEU Chi-restraints excluded: chain K residue 238 THR Chi-restraints excluded: chain K residue 261 ASP Chi-restraints excluded: chain K residue 277 PHE Chi-restraints excluded: chain K residue 290 VAL Chi-restraints excluded: chain K residue 299 ILE Chi-restraints excluded: chain K residue 306 THR Chi-restraints excluded: chain K residue 336 GLU Chi-restraints excluded: chain K residue 342 MET Chi-restraints excluded: chain L residue 43 SER Chi-restraints excluded: chain L residue 60 THR Chi-restraints excluded: chain L residue 111 VAL Chi-restraints excluded: chain L residue 118 LEU Chi-restraints excluded: chain L residue 121 ILE Chi-restraints excluded: chain L residue 136 ASP Chi-restraints excluded: chain L residue 137 LEU Chi-restraints excluded: chain L residue 158 PHE Chi-restraints excluded: chain L residue 194 LEU Chi-restraints excluded: chain L residue 201 VAL Chi-restraints excluded: chain L residue 211 THR Chi-restraints excluded: chain L residue 213 LEU Chi-restraints excluded: chain L residue 227 LEU Chi-restraints excluded: chain L residue 230 LEU Chi-restraints excluded: chain L residue 238 THR Chi-restraints excluded: chain L residue 244 ARG Chi-restraints excluded: chain L residue 248 CYS Chi-restraints excluded: chain L residue 258 VAL Chi-restraints excluded: chain L residue 261 ASP Chi-restraints excluded: chain L residue 277 PHE Chi-restraints excluded: chain L residue 285 VAL Chi-restraints excluded: chain L residue 290 VAL Chi-restraints excluded: chain M residue 43 SER Chi-restraints excluded: chain M residue 58 CYS Chi-restraints excluded: chain M residue 111 VAL Chi-restraints excluded: chain M residue 158 PHE Chi-restraints excluded: chain M residue 190 LEU Chi-restraints excluded: chain M residue 222 TRP Chi-restraints excluded: chain M residue 238 THR Chi-restraints excluded: chain M residue 244 ARG Chi-restraints excluded: chain M residue 261 ASP Chi-restraints excluded: chain M residue 274 GLU Chi-restraints excluded: chain M residue 290 VAL Chi-restraints excluded: chain M residue 306 THR Chi-restraints excluded: chain M residue 311 THR Chi-restraints excluded: chain M residue 342 MET Chi-restraints excluded: chain N residue 43 SER Chi-restraints excluded: chain N residue 111 VAL Chi-restraints excluded: chain N residue 118 LEU Chi-restraints excluded: chain N residue 136 ASP Chi-restraints excluded: chain N residue 137 LEU Chi-restraints excluded: chain N residue 158 PHE Chi-restraints excluded: chain N residue 190 LEU Chi-restraints excluded: chain N residue 194 LEU Chi-restraints excluded: chain N residue 201 VAL Chi-restraints excluded: chain N residue 213 LEU Chi-restraints excluded: chain N residue 230 LEU Chi-restraints excluded: chain N residue 238 THR Chi-restraints excluded: chain N residue 244 ARG Chi-restraints excluded: chain N residue 258 VAL Chi-restraints excluded: chain N residue 261 ASP Chi-restraints excluded: chain N residue 277 PHE Chi-restraints excluded: chain N residue 284 LEU Chi-restraints excluded: chain N residue 285 VAL Chi-restraints excluded: chain N residue 290 VAL Chi-restraints excluded: chain O residue 43 SER Chi-restraints excluded: chain O residue 58 CYS Chi-restraints excluded: chain O residue 111 VAL Chi-restraints excluded: chain O residue 137 LEU Chi-restraints excluded: chain O residue 158 PHE Chi-restraints excluded: chain O residue 190 LEU Chi-restraints excluded: chain O residue 194 LEU Chi-restraints excluded: chain O residue 238 THR Chi-restraints excluded: chain O residue 244 ARG Chi-restraints excluded: chain O residue 260 LEU Chi-restraints excluded: chain O residue 261 ASP Chi-restraints excluded: chain O residue 274 GLU Chi-restraints excluded: chain O residue 290 VAL Chi-restraints excluded: chain O residue 306 THR Chi-restraints excluded: chain O residue 311 THR Chi-restraints excluded: chain O residue 342 MET Chi-restraints excluded: chain P residue 29 ARG Chi-restraints excluded: chain P residue 43 SER Chi-restraints excluded: chain P residue 47 LEU Chi-restraints excluded: chain P residue 111 VAL Chi-restraints excluded: chain P residue 118 LEU Chi-restraints excluded: chain P residue 121 ILE Chi-restraints excluded: chain P residue 136 ASP Chi-restraints excluded: chain P residue 137 LEU Chi-restraints excluded: chain P residue 158 PHE Chi-restraints excluded: chain P residue 171 VAL Chi-restraints excluded: chain P residue 190 LEU Chi-restraints excluded: chain P residue 194 LEU Chi-restraints excluded: chain P residue 201 VAL Chi-restraints excluded: chain P residue 211 THR Chi-restraints excluded: chain P residue 213 LEU Chi-restraints excluded: chain P residue 230 LEU Chi-restraints excluded: chain P residue 238 THR Chi-restraints excluded: chain P residue 244 ARG Chi-restraints excluded: chain P residue 258 VAL Chi-restraints excluded: chain P residue 261 ASP Chi-restraints excluded: chain P residue 277 PHE Chi-restraints excluded: chain P residue 285 VAL Chi-restraints excluded: chain P residue 290 VAL Chi-restraints excluded: chain P residue 364 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 576 random chunks: chunk 362 optimal weight: 4.9990 chunk 486 optimal weight: 4.9990 chunk 139 optimal weight: 20.0000 chunk 421 optimal weight: 5.9990 chunk 67 optimal weight: 4.9990 chunk 126 optimal weight: 5.9990 chunk 457 optimal weight: 2.9990 chunk 191 optimal weight: 5.9990 chunk 469 optimal weight: 6.9990 chunk 57 optimal weight: 4.9990 chunk 84 optimal weight: 8.9990 overall best weight: 4.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 237 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 206 GLN I 206 GLN ** I 247 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 79 HIS ** K 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4418 r_free = 0.4418 target = 0.193379 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.4104 r_free = 0.4104 target = 0.161320 restraints weight = 69521.375| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.4158 r_free = 0.4158 target = 0.166600 restraints weight = 30387.853| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 43)----------------| | r_work = 0.4192 r_free = 0.4192 target = 0.169951 restraints weight = 17565.835| |-----------------------------------------------------------------------------| r_work (final): 0.4195 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7624 moved from start: 0.6115 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.073 48816 Z= 0.333 Angle : 0.856 14.584 66480 Z= 0.424 Chirality : 0.047 0.206 7328 Planarity : 0.005 0.070 8240 Dihedral : 6.487 48.880 6341 Min Nonbonded Distance : 2.100 Molprobity Statistics. All-atom Clashscore : 16.95 Ramachandran Plot: Outliers : 0.56 % Allowed : 11.31 % Favored : 88.13 % Rotamer: Outliers : 7.48 % Allowed : 29.75 % Favored : 62.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.16 % 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: -1.18 (0.11), residues: 5696 helix: 0.47 (0.08), residues: 3584 sheet: -2.66 (0.25), residues: 288 loop : -3.02 (0.14), residues: 1824 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.037 0.002 TRP H 174 HIS 0.006 0.001 HIS I 241 PHE 0.059 0.003 PHE E 242 TYR 0.032 0.002 TYR K 172 ARG 0.014 0.001 ARG K 146 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 22980.62 seconds wall clock time: 404 minutes 35.69 seconds (24275.69 seconds total)