Starting phenix.real_space_refine on Sat Feb 17 17:12:12 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5n8n_3600/02_2024/5n8n_3600.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5n8n_3600/02_2024/5n8n_3600.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.28 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5n8n_3600/02_2024/5n8n_3600.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5n8n_3600/02_2024/5n8n_3600.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5n8n_3600/02_2024/5n8n_3600.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5n8n_3600/02_2024/5n8n_3600.pdb" } resolution = 3.28 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= 0.002 sd= 0.030 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 285 5.16 5 C 44460 2.51 5 N 11895 2.21 5 O 13395 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A PHE 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 247": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 263": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 423": "NH1" <-> "NH2" Residue "B ARG 487": "NH1" <-> "NH2" Residue "C PHE 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 247": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 263": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 423": "NH1" <-> "NH2" Residue "D ARG 487": "NH1" <-> "NH2" Residue "E PHE 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 247": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 263": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 423": "NH1" <-> "NH2" Residue "F ARG 487": "NH1" <-> "NH2" Residue "G PHE 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 247": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 263": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 423": "NH1" <-> "NH2" Residue "H ARG 487": "NH1" <-> "NH2" Residue "I PHE 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 247": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 263": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 423": "NH1" <-> "NH2" Residue "J ARG 487": "NH1" <-> "NH2" Residue "K PHE 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 247": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 263": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 423": "NH1" <-> "NH2" Residue "L ARG 487": "NH1" <-> "NH2" Residue "M PHE 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 247": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 263": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 423": "NH1" <-> "NH2" Residue "N ARG 487": "NH1" <-> "NH2" Residue "O PHE 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 247": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 263": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 423": "NH1" <-> "NH2" Residue "P ARG 487": "NH1" <-> "NH2" Residue "Q PHE 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 247": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 263": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 423": "NH1" <-> "NH2" Residue "R ARG 487": "NH1" <-> "NH2" Residue "S PHE 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 247": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 263": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 423": "NH1" <-> "NH2" Residue "T ARG 487": "NH1" <-> "NH2" Residue "U PHE 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 247": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 263": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 423": "NH1" <-> "NH2" Residue "V ARG 487": "NH1" <-> "NH2" Residue "W PHE 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 247": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 263": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ARG 423": "NH1" <-> "NH2" Residue "X ARG 487": "NH1" <-> "NH2" Residue "Y PHE 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 247": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 263": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 423": "NH1" <-> "NH2" Residue "Z ARG 487": "NH1" <-> "NH2" Residue "a PHE 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 247": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 263": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 423": "NH1" <-> "NH2" Residue "b ARG 487": "NH1" <-> "NH2" Residue "c PHE 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 247": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 263": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 423": "NH1" <-> "NH2" Residue "d ARG 487": "NH1" <-> "NH2" Time to flip residues: 0.16s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 70035 Number of models: 1 Model: "" Number of chains: 30 Chain: "A" Number of atoms: 1027 Number of conformers: 1 Conformer: "" Number of residues, atoms: 132, 1027 Classifications: {'peptide': 132} Link IDs: {'PTRANS': 7, 'TRANS': 124} Chain: "B" Number of atoms: 3642 Number of conformers: 1 Conformer: "" Number of residues, atoms: 461, 3642 Classifications: {'peptide': 461} Link IDs: {'PTRANS': 24, 'TRANS': 436} Chain: "C" Number of atoms: 1027 Number of conformers: 1 Conformer: "" Number of residues, atoms: 132, 1027 Classifications: {'peptide': 132} Link IDs: {'PTRANS': 7, 'TRANS': 124} Chain: "D" Number of atoms: 3642 Number of conformers: 1 Conformer: "" Number of residues, atoms: 461, 3642 Classifications: {'peptide': 461} Link IDs: {'PTRANS': 24, 'TRANS': 436} Chain: "E" Number of atoms: 1027 Number of conformers: 1 Conformer: "" Number of residues, atoms: 132, 1027 Classifications: {'peptide': 132} Link IDs: {'PTRANS': 7, 'TRANS': 124} Chain: "F" Number of atoms: 3642 Number of conformers: 1 Conformer: "" Number of residues, atoms: 461, 3642 Classifications: {'peptide': 461} Link IDs: {'PTRANS': 24, 'TRANS': 436} Chain: "G" Number of atoms: 1027 Number of conformers: 1 Conformer: "" Number of residues, atoms: 132, 1027 Classifications: {'peptide': 132} Link IDs: {'PTRANS': 7, 'TRANS': 124} Chain: "H" Number of atoms: 3642 Number of conformers: 1 Conformer: "" Number of residues, atoms: 461, 3642 Classifications: {'peptide': 461} Link IDs: {'PTRANS': 24, 'TRANS': 436} Chain: "I" Number of atoms: 1027 Number of conformers: 1 Conformer: "" Number of residues, atoms: 132, 1027 Classifications: {'peptide': 132} Link IDs: {'PTRANS': 7, 'TRANS': 124} Chain: "J" Number of atoms: 3642 Number of conformers: 1 Conformer: "" Number of residues, atoms: 461, 3642 Classifications: {'peptide': 461} Link IDs: {'PTRANS': 24, 'TRANS': 436} Chain: "K" Number of atoms: 1027 Number of conformers: 1 Conformer: "" Number of residues, atoms: 132, 1027 Classifications: {'peptide': 132} Link IDs: {'PTRANS': 7, 'TRANS': 124} Chain: "L" Number of atoms: 3642 Number of conformers: 1 Conformer: "" Number of residues, atoms: 461, 3642 Classifications: {'peptide': 461} Link IDs: {'PTRANS': 24, 'TRANS': 436} Chain: "M" Number of atoms: 1027 Number of conformers: 1 Conformer: "" Number of residues, atoms: 132, 1027 Classifications: {'peptide': 132} Link IDs: {'PTRANS': 7, 'TRANS': 124} Chain: "N" Number of atoms: 3642 Number of conformers: 1 Conformer: "" Number of residues, atoms: 461, 3642 Classifications: {'peptide': 461} Link IDs: {'PTRANS': 24, 'TRANS': 436} Chain: "O" Number of atoms: 1027 Number of conformers: 1 Conformer: "" Number of residues, atoms: 132, 1027 Classifications: {'peptide': 132} Link IDs: {'PTRANS': 7, 'TRANS': 124} Chain: "P" Number of atoms: 3642 Number of conformers: 1 Conformer: "" Number of residues, atoms: 461, 3642 Classifications: {'peptide': 461} Link IDs: {'PTRANS': 24, 'TRANS': 436} Chain: "Q" Number of atoms: 1027 Number of conformers: 1 Conformer: "" Number of residues, atoms: 132, 1027 Classifications: {'peptide': 132} Link IDs: {'PTRANS': 7, 'TRANS': 124} Chain: "R" Number of atoms: 3642 Number of conformers: 1 Conformer: "" Number of residues, atoms: 461, 3642 Classifications: {'peptide': 461} Link IDs: {'PTRANS': 24, 'TRANS': 436} Chain: "S" Number of atoms: 1027 Number of conformers: 1 Conformer: "" Number of residues, atoms: 132, 1027 Classifications: {'peptide': 132} Link IDs: {'PTRANS': 7, 'TRANS': 124} Chain: "T" Number of atoms: 3642 Number of conformers: 1 Conformer: "" Number of residues, atoms: 461, 3642 Classifications: {'peptide': 461} Link IDs: {'PTRANS': 24, 'TRANS': 436} Chain: "U" Number of atoms: 1027 Number of conformers: 1 Conformer: "" Number of residues, atoms: 132, 1027 Classifications: {'peptide': 132} Link IDs: {'PTRANS': 7, 'TRANS': 124} Chain: "V" Number of atoms: 3642 Number of conformers: 1 Conformer: "" Number of residues, atoms: 461, 3642 Classifications: {'peptide': 461} Link IDs: {'PTRANS': 24, 'TRANS': 436} Chain: "W" Number of atoms: 1027 Number of conformers: 1 Conformer: "" Number of residues, atoms: 132, 1027 Classifications: {'peptide': 132} Link IDs: {'PTRANS': 7, 'TRANS': 124} Chain: "X" Number of atoms: 3642 Number of conformers: 1 Conformer: "" Number of residues, atoms: 461, 3642 Classifications: {'peptide': 461} Link IDs: {'PTRANS': 24, 'TRANS': 436} Chain: "Y" Number of atoms: 1027 Number of conformers: 1 Conformer: "" Number of residues, atoms: 132, 1027 Classifications: {'peptide': 132} Link IDs: {'PTRANS': 7, 'TRANS': 124} Chain: "Z" Number of atoms: 3642 Number of conformers: 1 Conformer: "" Number of residues, atoms: 461, 3642 Classifications: {'peptide': 461} Link IDs: {'PTRANS': 24, 'TRANS': 436} Chain: "a" Number of atoms: 1027 Number of conformers: 1 Conformer: "" Number of residues, atoms: 132, 1027 Classifications: {'peptide': 132} Link IDs: {'PTRANS': 7, 'TRANS': 124} Chain: "b" Number of atoms: 3642 Number of conformers: 1 Conformer: "" Number of residues, atoms: 461, 3642 Classifications: {'peptide': 461} Link IDs: {'PTRANS': 24, 'TRANS': 436} Chain: "c" Number of atoms: 1027 Number of conformers: 1 Conformer: "" Number of residues, atoms: 132, 1027 Classifications: {'peptide': 132} Link IDs: {'PTRANS': 7, 'TRANS': 124} Chain: "d" Number of atoms: 3642 Number of conformers: 1 Conformer: "" Number of residues, atoms: 461, 3642 Classifications: {'peptide': 461} Link IDs: {'PTRANS': 24, 'TRANS': 436} Time building chain proxies: 28.57, per 1000 atoms: 0.41 Number of scatterers: 70035 At special positions: 0 Unit cell: (298.82, 298.82, 164.82, 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 285 16.00 O 13395 8.00 N 11895 7.00 C 44460 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 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: 21.59 Conformation dependent library (CDL) restraints added in 9.9 seconds 17670 Ramachandran restraints generated. 8835 Oldfield, 0 Emsley, 8835 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 16800 Finding SS restraints... Secondary structure from input PDB file: 330 helices and 81 sheets defined 43.8% alpha, 12.7% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 5.15 Creating SS restraints... Processing helix chain 'A' and resid 6 through 15 removed outlier: 3.688A pdb=" N ARG A 15 " --> pdb=" O ILE A 11 " (cutoff:3.500A) Processing helix chain 'A' and resid 69 through 78 Processing helix chain 'A' and resid 103 through 107 removed outlier: 3.711A pdb=" N PHE A 107 " --> pdb=" O MET A 104 " (cutoff:3.500A) Processing helix chain 'A' and resid 108 through 116 Processing helix chain 'A' and resid 116 through 134 removed outlier: 3.679A pdb=" N THR A 134 " --> pdb=" O ALA A 130 " (cutoff:3.500A) Processing helix chain 'B' and resid 39 through 55 Processing helix chain 'B' and resid 65 through 68 Processing helix chain 'B' and resid 69 through 87 removed outlier: 3.548A pdb=" N ALA B 73 " --> pdb=" O SER B 69 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N LEU B 84 " --> pdb=" O ALA B 80 " (cutoff:3.500A) Processing helix chain 'B' and resid 88 through 107 Processing helix chain 'B' and resid 122 through 133 removed outlier: 3.702A pdb=" N PHE B 133 " --> pdb=" O THR B 129 " (cutoff:3.500A) Processing helix chain 'B' and resid 134 through 140 removed outlier: 3.519A pdb=" N THR B 137 " --> pdb=" O LYS B 134 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N TRP B 138 " --> pdb=" O GLY B 135 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N ASP B 139 " --> pdb=" O THR B 136 " (cutoff:3.500A) Processing helix chain 'B' and resid 141 through 149 Processing helix chain 'B' and resid 172 through 189 Processing helix chain 'B' and resid 218 through 224 removed outlier: 3.849A pdb=" N THR B 222 " --> pdb=" O ILE B 219 " (cutoff:3.500A) Proline residue: B 223 - end of helix Processing helix chain 'B' and resid 225 through 233 Processing helix chain 'B' and resid 236 through 238 No H-bonds generated for 'chain 'B' and resid 236 through 238' Processing helix chain 'B' and resid 282 through 298 Processing helix chain 'B' and resid 338 through 348 removed outlier: 3.539A pdb=" N ASN B 348 " --> pdb=" O GLU B 344 " (cutoff:3.500A) Processing helix chain 'B' and resid 378 through 388 Processing helix chain 'B' and resid 390 through 412 removed outlier: 3.804A pdb=" N ALA B 396 " --> pdb=" O PRO B 392 " (cutoff:3.500A) Processing helix chain 'B' and resid 417 through 430 Processing helix chain 'B' and resid 443 through 448 Processing helix chain 'C' and resid 6 through 15 removed outlier: 3.687A pdb=" N ARG C 15 " --> pdb=" O ILE C 11 " (cutoff:3.500A) Processing helix chain 'C' and resid 69 through 78 Processing helix chain 'C' and resid 103 through 107 removed outlier: 3.711A pdb=" N PHE C 107 " --> pdb=" O MET C 104 " (cutoff:3.500A) Processing helix chain 'C' and resid 108 through 116 Processing helix chain 'C' and resid 116 through 134 removed outlier: 3.679A pdb=" N THR C 134 " --> pdb=" O ALA C 130 " (cutoff:3.500A) Processing helix chain 'D' and resid 39 through 55 Processing helix chain 'D' and resid 65 through 68 Processing helix chain 'D' and resid 69 through 87 removed outlier: 3.549A pdb=" N ALA D 73 " --> pdb=" O SER D 69 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N LEU D 84 " --> pdb=" O ALA D 80 " (cutoff:3.500A) Processing helix chain 'D' and resid 88 through 107 Processing helix chain 'D' and resid 122 through 133 removed outlier: 3.702A pdb=" N PHE D 133 " --> pdb=" O THR D 129 " (cutoff:3.500A) Processing helix chain 'D' and resid 134 through 140 removed outlier: 3.520A pdb=" N THR D 137 " --> pdb=" O LYS D 134 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N TRP D 138 " --> pdb=" O GLY D 135 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N ASP D 139 " --> pdb=" O THR D 136 " (cutoff:3.500A) Processing helix chain 'D' and resid 141 through 149 Processing helix chain 'D' and resid 172 through 189 Processing helix chain 'D' and resid 218 through 224 removed outlier: 3.849A pdb=" N THR D 222 " --> pdb=" O ILE D 219 " (cutoff:3.500A) Proline residue: D 223 - end of helix Processing helix chain 'D' and resid 225 through 233 Processing helix chain 'D' and resid 236 through 238 No H-bonds generated for 'chain 'D' and resid 236 through 238' Processing helix chain 'D' and resid 282 through 298 Processing helix chain 'D' and resid 338 through 348 removed outlier: 3.538A pdb=" N ASN D 348 " --> pdb=" O GLU D 344 " (cutoff:3.500A) Processing helix chain 'D' and resid 378 through 388 Processing helix chain 'D' and resid 390 through 412 removed outlier: 3.804A pdb=" N ALA D 396 " --> pdb=" O PRO D 392 " (cutoff:3.500A) Processing helix chain 'D' and resid 417 through 430 Processing helix chain 'D' and resid 443 through 448 Processing helix chain 'E' and resid 6 through 15 removed outlier: 3.688A pdb=" N ARG E 15 " --> pdb=" O ILE E 11 " (cutoff:3.500A) Processing helix chain 'E' and resid 69 through 78 Processing helix chain 'E' and resid 103 through 107 removed outlier: 3.711A pdb=" N PHE E 107 " --> pdb=" O MET E 104 " (cutoff:3.500A) Processing helix chain 'E' and resid 108 through 116 Processing helix chain 'E' and resid 116 through 134 removed outlier: 3.678A pdb=" N THR E 134 " --> pdb=" O ALA E 130 " (cutoff:3.500A) Processing helix chain 'F' and resid 39 through 55 Processing helix chain 'F' and resid 65 through 68 Processing helix chain 'F' and resid 69 through 87 removed outlier: 3.549A pdb=" N ALA F 73 " --> pdb=" O SER F 69 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N LEU F 84 " --> pdb=" O ALA F 80 " (cutoff:3.500A) Processing helix chain 'F' and resid 88 through 107 Processing helix chain 'F' and resid 122 through 133 removed outlier: 3.703A pdb=" N PHE F 133 " --> pdb=" O THR F 129 " (cutoff:3.500A) Processing helix chain 'F' and resid 134 through 140 removed outlier: 3.520A pdb=" N THR F 137 " --> pdb=" O LYS F 134 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N TRP F 138 " --> pdb=" O GLY F 135 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N ASP F 139 " --> pdb=" O THR F 136 " (cutoff:3.500A) Processing helix chain 'F' and resid 141 through 149 Processing helix chain 'F' and resid 172 through 189 Processing helix chain 'F' and resid 218 through 224 removed outlier: 3.850A pdb=" N THR F 222 " --> pdb=" O ILE F 219 " (cutoff:3.500A) Proline residue: F 223 - end of helix Processing helix chain 'F' and resid 225 through 233 Processing helix chain 'F' and resid 236 through 238 No H-bonds generated for 'chain 'F' and resid 236 through 238' Processing helix chain 'F' and resid 282 through 298 Processing helix chain 'F' and resid 338 through 348 removed outlier: 3.538A pdb=" N ASN F 348 " --> pdb=" O GLU F 344 " (cutoff:3.500A) Processing helix chain 'F' and resid 378 through 388 Processing helix chain 'F' and resid 390 through 412 removed outlier: 3.804A pdb=" N ALA F 396 " --> pdb=" O PRO F 392 " (cutoff:3.500A) Processing helix chain 'F' and resid 417 through 430 Processing helix chain 'F' and resid 443 through 448 Processing helix chain 'G' and resid 6 through 15 removed outlier: 3.688A pdb=" N ARG G 15 " --> pdb=" O ILE G 11 " (cutoff:3.500A) Processing helix chain 'G' and resid 69 through 78 Processing helix chain 'G' and resid 103 through 107 removed outlier: 3.712A pdb=" N PHE G 107 " --> pdb=" O MET G 104 " (cutoff:3.500A) Processing helix chain 'G' and resid 108 through 116 Processing helix chain 'G' and resid 116 through 134 removed outlier: 3.678A pdb=" N THR G 134 " --> pdb=" O ALA G 130 " (cutoff:3.500A) Processing helix chain 'H' and resid 39 through 55 Processing helix chain 'H' and resid 65 through 68 Processing helix chain 'H' and resid 69 through 87 removed outlier: 3.549A pdb=" N ALA H 73 " --> pdb=" O SER H 69 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N LEU H 84 " --> pdb=" O ALA H 80 " (cutoff:3.500A) Processing helix chain 'H' and resid 88 through 107 Processing helix chain 'H' and resid 122 through 133 removed outlier: 3.703A pdb=" N PHE H 133 " --> pdb=" O THR H 129 " (cutoff:3.500A) Processing helix chain 'H' and resid 134 through 140 removed outlier: 3.520A pdb=" N THR H 137 " --> pdb=" O LYS H 134 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N TRP H 138 " --> pdb=" O GLY H 135 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N ASP H 139 " --> pdb=" O THR H 136 " (cutoff:3.500A) Processing helix chain 'H' and resid 141 through 149 Processing helix chain 'H' and resid 172 through 189 Processing helix chain 'H' and resid 218 through 224 removed outlier: 3.850A pdb=" N THR H 222 " --> pdb=" O ILE H 219 " (cutoff:3.500A) Proline residue: H 223 - end of helix Processing helix chain 'H' and resid 225 through 233 Processing helix chain 'H' and resid 236 through 238 No H-bonds generated for 'chain 'H' and resid 236 through 238' Processing helix chain 'H' and resid 282 through 298 Processing helix chain 'H' and resid 338 through 348 removed outlier: 3.538A pdb=" N ASN H 348 " --> pdb=" O GLU H 344 " (cutoff:3.500A) Processing helix chain 'H' and resid 378 through 388 Processing helix chain 'H' and resid 390 through 412 removed outlier: 3.803A pdb=" N ALA H 396 " --> pdb=" O PRO H 392 " (cutoff:3.500A) Processing helix chain 'H' and resid 417 through 430 Processing helix chain 'H' and resid 443 through 448 Processing helix chain 'I' and resid 6 through 15 removed outlier: 3.688A pdb=" N ARG I 15 " --> pdb=" O ILE I 11 " (cutoff:3.500A) Processing helix chain 'I' and resid 69 through 78 Processing helix chain 'I' and resid 103 through 107 removed outlier: 3.711A pdb=" N PHE I 107 " --> pdb=" O MET I 104 " (cutoff:3.500A) Processing helix chain 'I' and resid 108 through 116 Processing helix chain 'I' and resid 116 through 134 removed outlier: 3.679A pdb=" N THR I 134 " --> pdb=" O ALA I 130 " (cutoff:3.500A) Processing helix chain 'J' and resid 39 through 55 Processing helix chain 'J' and resid 65 through 68 Processing helix chain 'J' and resid 69 through 87 removed outlier: 3.549A pdb=" N ALA J 73 " --> pdb=" O SER J 69 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N LEU J 84 " --> pdb=" O ALA J 80 " (cutoff:3.500A) Processing helix chain 'J' and resid 88 through 107 Processing helix chain 'J' and resid 122 through 133 removed outlier: 3.702A pdb=" N PHE J 133 " --> pdb=" O THR J 129 " (cutoff:3.500A) Processing helix chain 'J' and resid 134 through 140 removed outlier: 3.520A pdb=" N THR J 137 " --> pdb=" O LYS J 134 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N TRP J 138 " --> pdb=" O GLY J 135 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N ASP J 139 " --> pdb=" O THR J 136 " (cutoff:3.500A) Processing helix chain 'J' and resid 141 through 149 Processing helix chain 'J' and resid 172 through 189 Processing helix chain 'J' and resid 218 through 224 removed outlier: 3.850A pdb=" N THR J 222 " --> pdb=" O ILE J 219 " (cutoff:3.500A) Proline residue: J 223 - end of helix Processing helix chain 'J' and resid 225 through 233 Processing helix chain 'J' and resid 236 through 238 No H-bonds generated for 'chain 'J' and resid 236 through 238' Processing helix chain 'J' and resid 282 through 298 Processing helix chain 'J' and resid 338 through 348 removed outlier: 3.538A pdb=" N ASN J 348 " --> pdb=" O GLU J 344 " (cutoff:3.500A) Processing helix chain 'J' and resid 378 through 388 Processing helix chain 'J' and resid 390 through 412 removed outlier: 3.804A pdb=" N ALA J 396 " --> pdb=" O PRO J 392 " (cutoff:3.500A) Processing helix chain 'J' and resid 417 through 430 Processing helix chain 'J' and resid 443 through 448 Processing helix chain 'K' and resid 6 through 15 removed outlier: 3.688A pdb=" N ARG K 15 " --> pdb=" O ILE K 11 " (cutoff:3.500A) Processing helix chain 'K' and resid 69 through 78 Processing helix chain 'K' and resid 103 through 107 removed outlier: 3.711A pdb=" N PHE K 107 " --> pdb=" O MET K 104 " (cutoff:3.500A) Processing helix chain 'K' and resid 108 through 116 Processing helix chain 'K' and resid 116 through 134 removed outlier: 3.679A pdb=" N THR K 134 " --> pdb=" O ALA K 130 " (cutoff:3.500A) Processing helix chain 'L' and resid 39 through 55 Processing helix chain 'L' and resid 65 through 68 Processing helix chain 'L' and resid 69 through 87 removed outlier: 3.548A pdb=" N ALA L 73 " --> pdb=" O SER L 69 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N LEU L 84 " --> pdb=" O ALA L 80 " (cutoff:3.500A) Processing helix chain 'L' and resid 88 through 107 Processing helix chain 'L' and resid 122 through 133 removed outlier: 3.703A pdb=" N PHE L 133 " --> pdb=" O THR L 129 " (cutoff:3.500A) Processing helix chain 'L' and resid 134 through 140 removed outlier: 3.520A pdb=" N THR L 137 " --> pdb=" O LYS L 134 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N TRP L 138 " --> pdb=" O GLY L 135 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N ASP L 139 " --> pdb=" O THR L 136 " (cutoff:3.500A) Processing helix chain 'L' and resid 141 through 149 Processing helix chain 'L' and resid 172 through 189 Processing helix chain 'L' and resid 218 through 224 removed outlier: 3.849A pdb=" N THR L 222 " --> pdb=" O ILE L 219 " (cutoff:3.500A) Proline residue: L 223 - end of helix Processing helix chain 'L' and resid 225 through 233 Processing helix chain 'L' and resid 236 through 238 No H-bonds generated for 'chain 'L' and resid 236 through 238' Processing helix chain 'L' and resid 282 through 298 Processing helix chain 'L' and resid 338 through 348 removed outlier: 3.538A pdb=" N ASN L 348 " --> pdb=" O GLU L 344 " (cutoff:3.500A) Processing helix chain 'L' and resid 378 through 388 Processing helix chain 'L' and resid 390 through 412 removed outlier: 3.804A pdb=" N ALA L 396 " --> pdb=" O PRO L 392 " (cutoff:3.500A) Processing helix chain 'L' and resid 417 through 430 Processing helix chain 'L' and resid 443 through 448 Processing helix chain 'M' and resid 6 through 15 removed outlier: 3.687A pdb=" N ARG M 15 " --> pdb=" O ILE M 11 " (cutoff:3.500A) Processing helix chain 'M' and resid 69 through 78 Processing helix chain 'M' and resid 103 through 107 removed outlier: 3.711A pdb=" N PHE M 107 " --> pdb=" O MET M 104 " (cutoff:3.500A) Processing helix chain 'M' and resid 108 through 116 Processing helix chain 'M' and resid 116 through 134 removed outlier: 3.680A pdb=" N THR M 134 " --> pdb=" O ALA M 130 " (cutoff:3.500A) Processing helix chain 'N' and resid 39 through 55 Processing helix chain 'N' and resid 65 through 68 Processing helix chain 'N' and resid 69 through 87 removed outlier: 3.549A pdb=" N ALA N 73 " --> pdb=" O SER N 69 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N LEU N 84 " --> pdb=" O ALA N 80 " (cutoff:3.500A) Processing helix chain 'N' and resid 88 through 107 Processing helix chain 'N' and resid 122 through 133 removed outlier: 3.703A pdb=" N PHE N 133 " --> pdb=" O THR N 129 " (cutoff:3.500A) Processing helix chain 'N' and resid 134 through 140 removed outlier: 3.520A pdb=" N THR N 137 " --> pdb=" O LYS N 134 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N TRP N 138 " --> pdb=" O GLY N 135 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N ASP N 139 " --> pdb=" O THR N 136 " (cutoff:3.500A) Processing helix chain 'N' and resid 141 through 149 Processing helix chain 'N' and resid 172 through 189 Processing helix chain 'N' and resid 218 through 224 removed outlier: 3.850A pdb=" N THR N 222 " --> pdb=" O ILE N 219 " (cutoff:3.500A) Proline residue: N 223 - end of helix Processing helix chain 'N' and resid 225 through 233 Processing helix chain 'N' and resid 236 through 238 No H-bonds generated for 'chain 'N' and resid 236 through 238' Processing helix chain 'N' and resid 282 through 298 Processing helix chain 'N' and resid 338 through 348 removed outlier: 3.539A pdb=" N ASN N 348 " --> pdb=" O GLU N 344 " (cutoff:3.500A) Processing helix chain 'N' and resid 378 through 388 Processing helix chain 'N' and resid 390 through 412 removed outlier: 3.803A pdb=" N ALA N 396 " --> pdb=" O PRO N 392 " (cutoff:3.500A) Processing helix chain 'N' and resid 417 through 430 Processing helix chain 'N' and resid 443 through 448 Processing helix chain 'O' and resid 6 through 15 removed outlier: 3.687A pdb=" N ARG O 15 " --> pdb=" O ILE O 11 " (cutoff:3.500A) Processing helix chain 'O' and resid 69 through 78 Processing helix chain 'O' and resid 103 through 107 removed outlier: 3.712A pdb=" N PHE O 107 " --> pdb=" O MET O 104 " (cutoff:3.500A) Processing helix chain 'O' and resid 108 through 116 Processing helix chain 'O' and resid 116 through 134 removed outlier: 3.679A pdb=" N THR O 134 " --> pdb=" O ALA O 130 " (cutoff:3.500A) Processing helix chain 'P' and resid 39 through 55 Processing helix chain 'P' and resid 65 through 68 Processing helix chain 'P' and resid 69 through 87 removed outlier: 3.548A pdb=" N ALA P 73 " --> pdb=" O SER P 69 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N LEU P 84 " --> pdb=" O ALA P 80 " (cutoff:3.500A) Processing helix chain 'P' and resid 88 through 107 Processing helix chain 'P' and resid 122 through 133 removed outlier: 3.702A pdb=" N PHE P 133 " --> pdb=" O THR P 129 " (cutoff:3.500A) Processing helix chain 'P' and resid 134 through 140 removed outlier: 3.520A pdb=" N THR P 137 " --> pdb=" O LYS P 134 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N TRP P 138 " --> pdb=" O GLY P 135 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N ASP P 139 " --> pdb=" O THR P 136 " (cutoff:3.500A) Processing helix chain 'P' and resid 141 through 149 Processing helix chain 'P' and resid 172 through 189 Processing helix chain 'P' and resid 218 through 224 removed outlier: 3.849A pdb=" N THR P 222 " --> pdb=" O ILE P 219 " (cutoff:3.500A) Proline residue: P 223 - end of helix Processing helix chain 'P' and resid 225 through 233 Processing helix chain 'P' and resid 236 through 238 No H-bonds generated for 'chain 'P' and resid 236 through 238' Processing helix chain 'P' and resid 282 through 298 Processing helix chain 'P' and resid 338 through 348 removed outlier: 3.539A pdb=" N ASN P 348 " --> pdb=" O GLU P 344 " (cutoff:3.500A) Processing helix chain 'P' and resid 378 through 388 Processing helix chain 'P' and resid 390 through 412 removed outlier: 3.803A pdb=" N ALA P 396 " --> pdb=" O PRO P 392 " (cutoff:3.500A) Processing helix chain 'P' and resid 417 through 430 Processing helix chain 'P' and resid 443 through 448 Processing helix chain 'Q' and resid 6 through 15 removed outlier: 3.687A pdb=" N ARG Q 15 " --> pdb=" O ILE Q 11 " (cutoff:3.500A) Processing helix chain 'Q' and resid 69 through 78 Processing helix chain 'Q' and resid 103 through 107 removed outlier: 3.711A pdb=" N PHE Q 107 " --> pdb=" O MET Q 104 " (cutoff:3.500A) Processing helix chain 'Q' and resid 108 through 116 Processing helix chain 'Q' and resid 116 through 134 removed outlier: 3.680A pdb=" N THR Q 134 " --> pdb=" O ALA Q 130 " (cutoff:3.500A) Processing helix chain 'R' and resid 39 through 55 Processing helix chain 'R' and resid 65 through 68 Processing helix chain 'R' and resid 69 through 87 removed outlier: 3.548A pdb=" N ALA R 73 " --> pdb=" O SER R 69 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N LEU R 84 " --> pdb=" O ALA R 80 " (cutoff:3.500A) Processing helix chain 'R' and resid 88 through 107 Processing helix chain 'R' and resid 122 through 133 removed outlier: 3.703A pdb=" N PHE R 133 " --> pdb=" O THR R 129 " (cutoff:3.500A) Processing helix chain 'R' and resid 134 through 140 removed outlier: 3.519A pdb=" N THR R 137 " --> pdb=" O LYS R 134 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N TRP R 138 " --> pdb=" O GLY R 135 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N ASP R 139 " --> pdb=" O THR R 136 " (cutoff:3.500A) Processing helix chain 'R' and resid 141 through 149 Processing helix chain 'R' and resid 172 through 189 Processing helix chain 'R' and resid 218 through 224 removed outlier: 3.850A pdb=" N THR R 222 " --> pdb=" O ILE R 219 " (cutoff:3.500A) Proline residue: R 223 - end of helix Processing helix chain 'R' and resid 225 through 233 Processing helix chain 'R' and resid 236 through 238 No H-bonds generated for 'chain 'R' and resid 236 through 238' Processing helix chain 'R' and resid 282 through 298 Processing helix chain 'R' and resid 338 through 348 removed outlier: 3.538A pdb=" N ASN R 348 " --> pdb=" O GLU R 344 " (cutoff:3.500A) Processing helix chain 'R' and resid 378 through 388 Processing helix chain 'R' and resid 390 through 412 removed outlier: 3.804A pdb=" N ALA R 396 " --> pdb=" O PRO R 392 " (cutoff:3.500A) Processing helix chain 'R' and resid 417 through 430 Processing helix chain 'R' and resid 443 through 448 Processing helix chain 'S' and resid 6 through 15 removed outlier: 3.687A pdb=" N ARG S 15 " --> pdb=" O ILE S 11 " (cutoff:3.500A) Processing helix chain 'S' and resid 69 through 78 Processing helix chain 'S' and resid 103 through 107 removed outlier: 3.712A pdb=" N PHE S 107 " --> pdb=" O MET S 104 " (cutoff:3.500A) Processing helix chain 'S' and resid 108 through 116 Processing helix chain 'S' and resid 116 through 134 removed outlier: 3.679A pdb=" N THR S 134 " --> pdb=" O ALA S 130 " (cutoff:3.500A) Processing helix chain 'T' and resid 39 through 55 Processing helix chain 'T' and resid 65 through 68 Processing helix chain 'T' and resid 69 through 87 removed outlier: 3.548A pdb=" N ALA T 73 " --> pdb=" O SER T 69 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N LEU T 84 " --> pdb=" O ALA T 80 " (cutoff:3.500A) Processing helix chain 'T' and resid 88 through 107 Processing helix chain 'T' and resid 122 through 133 removed outlier: 3.702A pdb=" N PHE T 133 " --> pdb=" O THR T 129 " (cutoff:3.500A) Processing helix chain 'T' and resid 134 through 140 removed outlier: 3.520A pdb=" N THR T 137 " --> pdb=" O LYS T 134 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N TRP T 138 " --> pdb=" O GLY T 135 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N ASP T 139 " --> pdb=" O THR T 136 " (cutoff:3.500A) Processing helix chain 'T' and resid 141 through 149 Processing helix chain 'T' and resid 172 through 189 Processing helix chain 'T' and resid 218 through 224 removed outlier: 3.850A pdb=" N THR T 222 " --> pdb=" O ILE T 219 " (cutoff:3.500A) Proline residue: T 223 - end of helix Processing helix chain 'T' and resid 225 through 233 Processing helix chain 'T' and resid 236 through 238 No H-bonds generated for 'chain 'T' and resid 236 through 238' Processing helix chain 'T' and resid 282 through 298 Processing helix chain 'T' and resid 338 through 348 removed outlier: 3.539A pdb=" N ASN T 348 " --> pdb=" O GLU T 344 " (cutoff:3.500A) Processing helix chain 'T' and resid 378 through 388 Processing helix chain 'T' and resid 390 through 412 removed outlier: 3.804A pdb=" N ALA T 396 " --> pdb=" O PRO T 392 " (cutoff:3.500A) Processing helix chain 'T' and resid 417 through 430 Processing helix chain 'T' and resid 443 through 448 Processing helix chain 'U' and resid 6 through 15 removed outlier: 3.688A pdb=" N ARG U 15 " --> pdb=" O ILE U 11 " (cutoff:3.500A) Processing helix chain 'U' and resid 69 through 78 Processing helix chain 'U' and resid 103 through 107 removed outlier: 3.712A pdb=" N PHE U 107 " --> pdb=" O MET U 104 " (cutoff:3.500A) Processing helix chain 'U' and resid 108 through 116 Processing helix chain 'U' and resid 116 through 134 removed outlier: 3.679A pdb=" N THR U 134 " --> pdb=" O ALA U 130 " (cutoff:3.500A) Processing helix chain 'V' and resid 39 through 55 Processing helix chain 'V' and resid 65 through 68 Processing helix chain 'V' and resid 69 through 87 removed outlier: 3.548A pdb=" N ALA V 73 " --> pdb=" O SER V 69 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N LEU V 84 " --> pdb=" O ALA V 80 " (cutoff:3.500A) Processing helix chain 'V' and resid 88 through 107 Processing helix chain 'V' and resid 122 through 133 removed outlier: 3.703A pdb=" N PHE V 133 " --> pdb=" O THR V 129 " (cutoff:3.500A) Processing helix chain 'V' and resid 134 through 140 removed outlier: 3.520A pdb=" N THR V 137 " --> pdb=" O LYS V 134 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N TRP V 138 " --> pdb=" O GLY V 135 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N ASP V 139 " --> pdb=" O THR V 136 " (cutoff:3.500A) Processing helix chain 'V' and resid 141 through 149 Processing helix chain 'V' and resid 172 through 189 Processing helix chain 'V' and resid 218 through 224 removed outlier: 3.849A pdb=" N THR V 222 " --> pdb=" O ILE V 219 " (cutoff:3.500A) Proline residue: V 223 - end of helix Processing helix chain 'V' and resid 225 through 233 Processing helix chain 'V' and resid 236 through 238 No H-bonds generated for 'chain 'V' and resid 236 through 238' Processing helix chain 'V' and resid 282 through 298 Processing helix chain 'V' and resid 338 through 348 removed outlier: 3.538A pdb=" N ASN V 348 " --> pdb=" O GLU V 344 " (cutoff:3.500A) Processing helix chain 'V' and resid 378 through 388 Processing helix chain 'V' and resid 390 through 412 removed outlier: 3.804A pdb=" N ALA V 396 " --> pdb=" O PRO V 392 " (cutoff:3.500A) Processing helix chain 'V' and resid 417 through 430 Processing helix chain 'V' and resid 443 through 448 Processing helix chain 'W' and resid 6 through 15 removed outlier: 3.688A pdb=" N ARG W 15 " --> pdb=" O ILE W 11 " (cutoff:3.500A) Processing helix chain 'W' and resid 69 through 78 Processing helix chain 'W' and resid 103 through 107 removed outlier: 3.711A pdb=" N PHE W 107 " --> pdb=" O MET W 104 " (cutoff:3.500A) Processing helix chain 'W' and resid 108 through 116 Processing helix chain 'W' and resid 116 through 134 removed outlier: 3.679A pdb=" N THR W 134 " --> pdb=" O ALA W 130 " (cutoff:3.500A) Processing helix chain 'X' and resid 39 through 55 Processing helix chain 'X' and resid 65 through 68 Processing helix chain 'X' and resid 69 through 87 removed outlier: 3.549A pdb=" N ALA X 73 " --> pdb=" O SER X 69 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N LEU X 84 " --> pdb=" O ALA X 80 " (cutoff:3.500A) Processing helix chain 'X' and resid 88 through 107 Processing helix chain 'X' and resid 122 through 133 removed outlier: 3.703A pdb=" N PHE X 133 " --> pdb=" O THR X 129 " (cutoff:3.500A) Processing helix chain 'X' and resid 134 through 140 removed outlier: 3.520A pdb=" N THR X 137 " --> pdb=" O LYS X 134 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N TRP X 138 " --> pdb=" O GLY X 135 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N ASP X 139 " --> pdb=" O THR X 136 " (cutoff:3.500A) Processing helix chain 'X' and resid 141 through 149 Processing helix chain 'X' and resid 172 through 189 Processing helix chain 'X' and resid 218 through 224 removed outlier: 3.850A pdb=" N THR X 222 " --> pdb=" O ILE X 219 " (cutoff:3.500A) Proline residue: X 223 - end of helix Processing helix chain 'X' and resid 225 through 233 Processing helix chain 'X' and resid 236 through 238 No H-bonds generated for 'chain 'X' and resid 236 through 238' Processing helix chain 'X' and resid 282 through 298 Processing helix chain 'X' and resid 338 through 348 removed outlier: 3.539A pdb=" N ASN X 348 " --> pdb=" O GLU X 344 " (cutoff:3.500A) Processing helix chain 'X' and resid 378 through 388 Processing helix chain 'X' and resid 390 through 412 removed outlier: 3.804A pdb=" N ALA X 396 " --> pdb=" O PRO X 392 " (cutoff:3.500A) Processing helix chain 'X' and resid 417 through 430 Processing helix chain 'X' and resid 443 through 448 Processing helix chain 'Y' and resid 6 through 15 removed outlier: 3.687A pdb=" N ARG Y 15 " --> pdb=" O ILE Y 11 " (cutoff:3.500A) Processing helix chain 'Y' and resid 69 through 78 Processing helix chain 'Y' and resid 103 through 107 removed outlier: 3.712A pdb=" N PHE Y 107 " --> pdb=" O MET Y 104 " (cutoff:3.500A) Processing helix chain 'Y' and resid 108 through 116 Processing helix chain 'Y' and resid 116 through 134 removed outlier: 3.679A pdb=" N THR Y 134 " --> pdb=" O ALA Y 130 " (cutoff:3.500A) Processing helix chain 'Z' and resid 39 through 55 Processing helix chain 'Z' and resid 65 through 68 Processing helix chain 'Z' and resid 69 through 87 removed outlier: 3.550A pdb=" N ALA Z 73 " --> pdb=" O SER Z 69 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N LEU Z 84 " --> pdb=" O ALA Z 80 " (cutoff:3.500A) Processing helix chain 'Z' and resid 88 through 107 Processing helix chain 'Z' and resid 122 through 133 removed outlier: 3.702A pdb=" N PHE Z 133 " --> pdb=" O THR Z 129 " (cutoff:3.500A) Processing helix chain 'Z' and resid 134 through 140 removed outlier: 3.520A pdb=" N THR Z 137 " --> pdb=" O LYS Z 134 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N TRP Z 138 " --> pdb=" O GLY Z 135 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N ASP Z 139 " --> pdb=" O THR Z 136 " (cutoff:3.500A) Processing helix chain 'Z' and resid 141 through 149 Processing helix chain 'Z' and resid 172 through 189 Processing helix chain 'Z' and resid 218 through 224 removed outlier: 3.849A pdb=" N THR Z 222 " --> pdb=" O ILE Z 219 " (cutoff:3.500A) Proline residue: Z 223 - end of helix Processing helix chain 'Z' and resid 225 through 233 Processing helix chain 'Z' and resid 236 through 238 No H-bonds generated for 'chain 'Z' and resid 236 through 238' Processing helix chain 'Z' and resid 282 through 298 Processing helix chain 'Z' and resid 338 through 348 removed outlier: 3.539A pdb=" N ASN Z 348 " --> pdb=" O GLU Z 344 " (cutoff:3.500A) Processing helix chain 'Z' and resid 378 through 388 Processing helix chain 'Z' and resid 390 through 412 removed outlier: 3.803A pdb=" N ALA Z 396 " --> pdb=" O PRO Z 392 " (cutoff:3.500A) Processing helix chain 'Z' and resid 417 through 430 Processing helix chain 'Z' and resid 443 through 448 Processing helix chain 'a' and resid 6 through 15 removed outlier: 3.688A pdb=" N ARG a 15 " --> pdb=" O ILE a 11 " (cutoff:3.500A) Processing helix chain 'a' and resid 69 through 78 Processing helix chain 'a' and resid 103 through 107 removed outlier: 3.711A pdb=" N PHE a 107 " --> pdb=" O MET a 104 " (cutoff:3.500A) Processing helix chain 'a' and resid 108 through 116 Processing helix chain 'a' and resid 116 through 134 removed outlier: 3.679A pdb=" N THR a 134 " --> pdb=" O ALA a 130 " (cutoff:3.500A) Processing helix chain 'b' and resid 39 through 55 Processing helix chain 'b' and resid 65 through 68 Processing helix chain 'b' and resid 69 through 87 removed outlier: 3.550A pdb=" N ALA b 73 " --> pdb=" O SER b 69 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N LEU b 84 " --> pdb=" O ALA b 80 " (cutoff:3.500A) Processing helix chain 'b' and resid 88 through 107 Processing helix chain 'b' and resid 122 through 133 removed outlier: 3.702A pdb=" N PHE b 133 " --> pdb=" O THR b 129 " (cutoff:3.500A) Processing helix chain 'b' and resid 134 through 140 removed outlier: 3.520A pdb=" N THR b 137 " --> pdb=" O LYS b 134 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N TRP b 138 " --> pdb=" O GLY b 135 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N ASP b 139 " --> pdb=" O THR b 136 " (cutoff:3.500A) Processing helix chain 'b' and resid 141 through 149 Processing helix chain 'b' and resid 172 through 189 Processing helix chain 'b' and resid 218 through 224 removed outlier: 3.850A pdb=" N THR b 222 " --> pdb=" O ILE b 219 " (cutoff:3.500A) Proline residue: b 223 - end of helix Processing helix chain 'b' and resid 225 through 233 Processing helix chain 'b' and resid 236 through 238 No H-bonds generated for 'chain 'b' and resid 236 through 238' Processing helix chain 'b' and resid 282 through 298 Processing helix chain 'b' and resid 338 through 348 removed outlier: 3.539A pdb=" N ASN b 348 " --> pdb=" O GLU b 344 " (cutoff:3.500A) Processing helix chain 'b' and resid 378 through 388 Processing helix chain 'b' and resid 390 through 412 removed outlier: 3.804A pdb=" N ALA b 396 " --> pdb=" O PRO b 392 " (cutoff:3.500A) Processing helix chain 'b' and resid 417 through 430 Processing helix chain 'b' and resid 443 through 448 Processing helix chain 'c' and resid 6 through 15 removed outlier: 3.687A pdb=" N ARG c 15 " --> pdb=" O ILE c 11 " (cutoff:3.500A) Processing helix chain 'c' and resid 69 through 78 Processing helix chain 'c' and resid 103 through 107 removed outlier: 3.711A pdb=" N PHE c 107 " --> pdb=" O MET c 104 " (cutoff:3.500A) Processing helix chain 'c' and resid 108 through 116 Processing helix chain 'c' and resid 116 through 134 removed outlier: 3.680A pdb=" N THR c 134 " --> pdb=" O ALA c 130 " (cutoff:3.500A) Processing helix chain 'd' and resid 39 through 55 Processing helix chain 'd' and resid 65 through 68 Processing helix chain 'd' and resid 69 through 87 removed outlier: 3.549A pdb=" N ALA d 73 " --> pdb=" O SER d 69 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N LEU d 84 " --> pdb=" O ALA d 80 " (cutoff:3.500A) Processing helix chain 'd' and resid 88 through 107 Processing helix chain 'd' and resid 122 through 133 removed outlier: 3.702A pdb=" N PHE d 133 " --> pdb=" O THR d 129 " (cutoff:3.500A) Processing helix chain 'd' and resid 134 through 140 removed outlier: 3.519A pdb=" N THR d 137 " --> pdb=" O LYS d 134 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N TRP d 138 " --> pdb=" O GLY d 135 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N ASP d 139 " --> pdb=" O THR d 136 " (cutoff:3.500A) Processing helix chain 'd' and resid 141 through 149 Processing helix chain 'd' and resid 172 through 189 Processing helix chain 'd' and resid 218 through 224 removed outlier: 3.849A pdb=" N THR d 222 " --> pdb=" O ILE d 219 " (cutoff:3.500A) Proline residue: d 223 - end of helix Processing helix chain 'd' and resid 225 through 233 Processing helix chain 'd' and resid 236 through 238 No H-bonds generated for 'chain 'd' and resid 236 through 238' Processing helix chain 'd' and resid 282 through 298 Processing helix chain 'd' and resid 338 through 348 removed outlier: 3.539A pdb=" N ASN d 348 " --> pdb=" O GLU d 344 " (cutoff:3.500A) Processing helix chain 'd' and resid 378 through 388 Processing helix chain 'd' and resid 390 through 412 removed outlier: 3.804A pdb=" N ALA d 396 " --> pdb=" O PRO d 392 " (cutoff:3.500A) Processing helix chain 'd' and resid 417 through 430 Processing helix chain 'd' and resid 443 through 448 Processing sheet with id=AA1, first strand: chain 'A' and resid 19 through 23 removed outlier: 6.172A pdb=" N GLN A 20 " --> pdb=" O VAL D 484 " (cutoff:3.500A) removed outlier: 7.436A pdb=" N LEU D 486 " --> pdb=" O GLN A 20 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N GLU A 22 " --> pdb=" O LEU D 486 " (cutoff:3.500A) removed outlier: 8.294A pdb=" N LEU D 488 " --> pdb=" O GLU A 22 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 63 through 65 removed outlier: 4.074A pdb=" N ILE B 116 " --> pdb=" O ILE A 65 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N CYS B 162 " --> pdb=" O VAL A 39 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N ASP B 166 " --> pdb=" O MET A 43 " (cutoff:3.500A) removed outlier: 6.924A pdb=" N ALA B 196 " --> pdb=" O GLY B 165 " (cutoff:3.500A) removed outlier: 5.402A pdb=" N TYR B 167 " --> pdb=" O ALA B 196 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N PHE B 193 " --> pdb=" O GLY B 241 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 80 through 86 Processing sheet with id=AA4, first strand: chain 'B' and resid 311 through 312 Processing sheet with id=AA5, first strand: chain 'B' and resid 318 through 320 removed outlier: 4.360A pdb=" N HIS B 318 " --> pdb=" O LYS B 330 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 450 through 459 Processing sheet with id=AA7, first strand: chain 'B' and resid 481 through 488 Processing sheet with id=AA8, first strand: chain 'C' and resid 19 through 23 removed outlier: 6.202A pdb=" N GLN C 20 " --> pdb=" O VAL F 484 " (cutoff:3.500A) removed outlier: 7.462A pdb=" N LEU F 486 " --> pdb=" O GLN C 20 " (cutoff:3.500A) removed outlier: 6.707A pdb=" N GLU C 22 " --> pdb=" O LEU F 486 " (cutoff:3.500A) removed outlier: 8.321A pdb=" N LEU F 488 " --> pdb=" O GLU C 22 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'C' and resid 63 through 65 removed outlier: 4.073A pdb=" N ILE D 116 " --> pdb=" O ILE C 65 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N CYS D 162 " --> pdb=" O VAL C 39 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ASP D 166 " --> pdb=" O MET C 43 " (cutoff:3.500A) removed outlier: 6.925A pdb=" N ALA D 196 " --> pdb=" O GLY D 165 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N TYR D 167 " --> pdb=" O ALA D 196 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N PHE D 193 " --> pdb=" O GLY D 241 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'C' and resid 80 through 86 Processing sheet with id=AB2, first strand: chain 'D' and resid 311 through 312 Processing sheet with id=AB3, first strand: chain 'D' and resid 318 through 320 removed outlier: 4.360A pdb=" N HIS D 318 " --> pdb=" O LYS D 330 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'D' and resid 450 through 459 Processing sheet with id=AB5, first strand: chain 'E' and resid 19 through 23 removed outlier: 6.203A pdb=" N GLN E 20 " --> pdb=" O VAL H 484 " (cutoff:3.500A) removed outlier: 7.469A pdb=" N LEU H 486 " --> pdb=" O GLN E 20 " (cutoff:3.500A) removed outlier: 6.706A pdb=" N GLU E 22 " --> pdb=" O LEU H 486 " (cutoff:3.500A) removed outlier: 8.327A pdb=" N LEU H 488 " --> pdb=" O GLU E 22 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'E' and resid 63 through 65 removed outlier: 4.074A pdb=" N ILE F 116 " --> pdb=" O ILE E 65 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N CYS F 162 " --> pdb=" O VAL E 39 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N ASP F 166 " --> pdb=" O MET E 43 " (cutoff:3.500A) removed outlier: 6.924A pdb=" N ALA F 196 " --> pdb=" O GLY F 165 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N TYR F 167 " --> pdb=" O ALA F 196 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N PHE F 193 " --> pdb=" O GLY F 241 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'E' and resid 80 through 86 Processing sheet with id=AB8, first strand: chain 'F' and resid 311 through 312 Processing sheet with id=AB9, first strand: chain 'F' and resid 318 through 320 removed outlier: 4.359A pdb=" N HIS F 318 " --> pdb=" O LYS F 330 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'F' and resid 450 through 459 Processing sheet with id=AC2, first strand: chain 'G' and resid 19 through 23 removed outlier: 6.194A pdb=" N GLN G 20 " --> pdb=" O VAL J 484 " (cutoff:3.500A) removed outlier: 7.460A pdb=" N LEU J 486 " --> pdb=" O GLN G 20 " (cutoff:3.500A) removed outlier: 6.701A pdb=" N GLU G 22 " --> pdb=" O LEU J 486 " (cutoff:3.500A) removed outlier: 8.319A pdb=" N LEU J 488 " --> pdb=" O GLU G 22 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'G' and resid 63 through 65 removed outlier: 4.074A pdb=" N ILE H 116 " --> pdb=" O ILE G 65 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N CYS H 162 " --> pdb=" O VAL G 39 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N ASP H 166 " --> pdb=" O MET G 43 " (cutoff:3.500A) removed outlier: 6.924A pdb=" N ALA H 196 " --> pdb=" O GLY H 165 " (cutoff:3.500A) removed outlier: 5.402A pdb=" N TYR H 167 " --> pdb=" O ALA H 196 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N PHE H 193 " --> pdb=" O GLY H 241 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'G' and resid 80 through 86 Processing sheet with id=AC5, first strand: chain 'H' and resid 311 through 312 Processing sheet with id=AC6, first strand: chain 'H' and resid 318 through 320 removed outlier: 4.359A pdb=" N HIS H 318 " --> pdb=" O LYS H 330 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'H' and resid 450 through 459 Processing sheet with id=AC8, first strand: chain 'I' and resid 19 through 23 removed outlier: 6.213A pdb=" N GLN I 20 " --> pdb=" O VAL L 484 " (cutoff:3.500A) removed outlier: 7.477A pdb=" N LEU L 486 " --> pdb=" O GLN I 20 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N GLU I 22 " --> pdb=" O LEU L 486 " (cutoff:3.500A) removed outlier: 8.334A pdb=" N LEU L 488 " --> pdb=" O GLU I 22 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'I' and resid 63 through 65 removed outlier: 4.075A pdb=" N ILE J 116 " --> pdb=" O ILE I 65 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N CYS J 162 " --> pdb=" O VAL I 39 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N ASP J 166 " --> pdb=" O MET I 43 " (cutoff:3.500A) removed outlier: 6.925A pdb=" N ALA J 196 " --> pdb=" O GLY J 165 " (cutoff:3.500A) removed outlier: 5.402A pdb=" N TYR J 167 " --> pdb=" O ALA J 196 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N PHE J 193 " --> pdb=" O GLY J 241 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'I' and resid 80 through 86 Processing sheet with id=AD2, first strand: chain 'J' and resid 311 through 312 Processing sheet with id=AD3, first strand: chain 'J' and resid 318 through 320 removed outlier: 4.359A pdb=" N HIS J 318 " --> pdb=" O LYS J 330 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'J' and resid 450 through 459 Processing sheet with id=AD5, first strand: chain 'K' and resid 19 through 23 removed outlier: 6.202A pdb=" N GLN K 20 " --> pdb=" O VAL N 484 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N LEU N 486 " --> pdb=" O GLN K 20 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N GLU K 22 " --> pdb=" O LEU N 486 " (cutoff:3.500A) removed outlier: 8.326A pdb=" N LEU N 488 " --> pdb=" O GLU K 22 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'K' and resid 63 through 65 removed outlier: 4.074A pdb=" N ILE L 116 " --> pdb=" O ILE K 65 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N CYS L 162 " --> pdb=" O VAL K 39 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N ASP L 166 " --> pdb=" O MET K 43 " (cutoff:3.500A) removed outlier: 6.924A pdb=" N ALA L 196 " --> pdb=" O GLY L 165 " (cutoff:3.500A) removed outlier: 5.402A pdb=" N TYR L 167 " --> pdb=" O ALA L 196 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N PHE L 193 " --> pdb=" O GLY L 241 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'K' and resid 80 through 86 Processing sheet with id=AD8, first strand: chain 'L' and resid 311 through 312 Processing sheet with id=AD9, first strand: chain 'L' and resid 318 through 320 removed outlier: 4.360A pdb=" N HIS L 318 " --> pdb=" O LYS L 330 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'L' and resid 450 through 459 Processing sheet with id=AE2, first strand: chain 'M' and resid 19 through 23 removed outlier: 6.212A pdb=" N GLN M 20 " --> pdb=" O VAL P 484 " (cutoff:3.500A) removed outlier: 7.478A pdb=" N LEU P 486 " --> pdb=" O GLN M 20 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N GLU M 22 " --> pdb=" O LEU P 486 " (cutoff:3.500A) removed outlier: 8.339A pdb=" N LEU P 488 " --> pdb=" O GLU M 22 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'M' and resid 63 through 65 removed outlier: 4.074A pdb=" N ILE N 116 " --> pdb=" O ILE M 65 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N CYS N 162 " --> pdb=" O VAL M 39 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ASP N 166 " --> pdb=" O MET M 43 " (cutoff:3.500A) removed outlier: 6.924A pdb=" N ALA N 196 " --> pdb=" O GLY N 165 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N TYR N 167 " --> pdb=" O ALA N 196 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N PHE N 193 " --> pdb=" O GLY N 241 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'M' and resid 80 through 86 Processing sheet with id=AE5, first strand: chain 'N' and resid 311 through 312 Processing sheet with id=AE6, first strand: chain 'N' and resid 318 through 320 removed outlier: 4.359A pdb=" N HIS N 318 " --> pdb=" O LYS N 330 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'O' and resid 19 through 23 removed outlier: 6.221A pdb=" N GLN O 20 " --> pdb=" O VAL R 484 " (cutoff:3.500A) removed outlier: 7.484A pdb=" N LEU R 486 " --> pdb=" O GLN O 20 " (cutoff:3.500A) removed outlier: 6.725A pdb=" N GLU O 22 " --> pdb=" O LEU R 486 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N LEU R 488 " --> pdb=" O GLU O 22 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'O' and resid 63 through 65 removed outlier: 4.074A pdb=" N ILE P 116 " --> pdb=" O ILE O 65 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N CYS P 162 " --> pdb=" O VAL O 39 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N ASP P 166 " --> pdb=" O MET O 43 " (cutoff:3.500A) removed outlier: 6.925A pdb=" N ALA P 196 " --> pdb=" O GLY P 165 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N TYR P 167 " --> pdb=" O ALA P 196 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N PHE P 193 " --> pdb=" O GLY P 241 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'O' and resid 80 through 86 Processing sheet with id=AF1, first strand: chain 'P' and resid 311 through 312 Processing sheet with id=AF2, first strand: chain 'P' and resid 318 through 320 removed outlier: 4.360A pdb=" N HIS P 318 " --> pdb=" O LYS P 330 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'Q' and resid 19 through 23 removed outlier: 6.203A pdb=" N GLN Q 20 " --> pdb=" O VAL T 484 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N LEU T 486 " --> pdb=" O GLN Q 20 " (cutoff:3.500A) removed outlier: 6.707A pdb=" N GLU Q 22 " --> pdb=" O LEU T 486 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF3 Processing sheet with id=AF4, first strand: chain 'Q' and resid 63 through 65 removed outlier: 4.074A pdb=" N ILE R 116 " --> pdb=" O ILE Q 65 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N CYS R 162 " --> pdb=" O VAL Q 39 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N ASP R 166 " --> pdb=" O MET Q 43 " (cutoff:3.500A) removed outlier: 6.924A pdb=" N ALA R 196 " --> pdb=" O GLY R 165 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N TYR R 167 " --> pdb=" O ALA R 196 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N PHE R 193 " --> pdb=" O GLY R 241 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'Q' and resid 80 through 86 Processing sheet with id=AF6, first strand: chain 'R' and resid 311 through 312 Processing sheet with id=AF7, first strand: chain 'R' and resid 318 through 320 removed outlier: 4.359A pdb=" N HIS R 318 " --> pdb=" O LYS R 330 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'S' and resid 19 through 23 removed outlier: 6.220A pdb=" N GLN S 20 " --> pdb=" O VAL V 484 " (cutoff:3.500A) removed outlier: 7.482A pdb=" N LEU V 486 " --> pdb=" O GLN S 20 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N GLU S 22 " --> pdb=" O LEU V 486 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF8 Processing sheet with id=AF9, first strand: chain 'S' and resid 63 through 65 removed outlier: 4.074A pdb=" N ILE T 116 " --> pdb=" O ILE S 65 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N CYS T 162 " --> pdb=" O VAL S 39 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ASP T 166 " --> pdb=" O MET S 43 " (cutoff:3.500A) removed outlier: 6.924A pdb=" N ALA T 196 " --> pdb=" O GLY T 165 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N TYR T 167 " --> pdb=" O ALA T 196 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N PHE T 193 " --> pdb=" O GLY T 241 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'S' and resid 80 through 86 Processing sheet with id=AG2, first strand: chain 'T' and resid 311 through 312 Processing sheet with id=AG3, first strand: chain 'T' and resid 318 through 320 removed outlier: 4.360A pdb=" N HIS T 318 " --> pdb=" O LYS T 330 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'U' and resid 19 through 23 removed outlier: 6.205A pdb=" N GLN U 20 " --> pdb=" O VAL X 484 " (cutoff:3.500A) removed outlier: 7.468A pdb=" N LEU X 486 " --> pdb=" O GLN U 20 " (cutoff:3.500A) removed outlier: 6.706A pdb=" N GLU U 22 " --> pdb=" O LEU X 486 " (cutoff:3.500A) No H-bonds generated for sheet with id=AG4 Processing sheet with id=AG5, first strand: chain 'U' and resid 63 through 65 removed outlier: 4.075A pdb=" N ILE V 116 " --> pdb=" O ILE U 65 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N CYS V 162 " --> pdb=" O VAL U 39 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N ASP V 166 " --> pdb=" O MET U 43 " (cutoff:3.500A) removed outlier: 6.924A pdb=" N ALA V 196 " --> pdb=" O GLY V 165 " (cutoff:3.500A) removed outlier: 5.402A pdb=" N TYR V 167 " --> pdb=" O ALA V 196 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N PHE V 193 " --> pdb=" O GLY V 241 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'U' and resid 80 through 86 Processing sheet with id=AG7, first strand: chain 'V' and resid 311 through 312 Processing sheet with id=AG8, first strand: chain 'V' and resid 318 through 320 removed outlier: 4.360A pdb=" N HIS V 318 " --> pdb=" O LYS V 330 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'W' and resid 19 through 23 removed outlier: 6.203A pdb=" N GLN W 20 " --> pdb=" O VAL Z 484 " (cutoff:3.500A) removed outlier: 7.465A pdb=" N LEU Z 486 " --> pdb=" O GLN W 20 " (cutoff:3.500A) removed outlier: 6.708A pdb=" N GLU W 22 " --> pdb=" O LEU Z 486 " (cutoff:3.500A) No H-bonds generated for sheet with id=AG9 Processing sheet with id=AH1, first strand: chain 'W' and resid 63 through 65 removed outlier: 4.074A pdb=" N ILE X 116 " --> pdb=" O ILE W 65 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N CYS X 162 " --> pdb=" O VAL W 39 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N ASP X 166 " --> pdb=" O MET W 43 " (cutoff:3.500A) removed outlier: 6.925A pdb=" N ALA X 196 " --> pdb=" O GLY X 165 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N TYR X 167 " --> pdb=" O ALA X 196 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N PHE X 193 " --> pdb=" O GLY X 241 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'W' and resid 80 through 86 Processing sheet with id=AH3, first strand: chain 'X' and resid 311 through 312 Processing sheet with id=AH4, first strand: chain 'X' and resid 318 through 320 removed outlier: 4.359A pdb=" N HIS X 318 " --> pdb=" O LYS X 330 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'Y' and resid 19 through 23 removed outlier: 6.222A pdb=" N GLN Y 20 " --> pdb=" O VAL b 484 " (cutoff:3.500A) removed outlier: 7.481A pdb=" N LEU b 486 " --> pdb=" O GLN Y 20 " (cutoff:3.500A) removed outlier: 6.725A pdb=" N GLU Y 22 " --> pdb=" O LEU b 486 " (cutoff:3.500A) No H-bonds generated for sheet with id=AH5 Processing sheet with id=AH6, first strand: chain 'Y' and resid 63 through 65 removed outlier: 4.074A pdb=" N ILE Z 116 " --> pdb=" O ILE Y 65 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N CYS Z 162 " --> pdb=" O VAL Y 39 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ASP Z 166 " --> pdb=" O MET Y 43 " (cutoff:3.500A) removed outlier: 6.925A pdb=" N ALA Z 196 " --> pdb=" O GLY Z 165 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N TYR Z 167 " --> pdb=" O ALA Z 196 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N PHE Z 193 " --> pdb=" O GLY Z 241 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'Y' and resid 80 through 86 Processing sheet with id=AH8, first strand: chain 'Z' and resid 311 through 312 Processing sheet with id=AH9, first strand: chain 'Z' and resid 318 through 320 removed outlier: 4.360A pdb=" N HIS Z 318 " --> pdb=" O LYS Z 330 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'a' and resid 19 through 23 removed outlier: 6.209A pdb=" N GLN a 20 " --> pdb=" O VAL d 484 " (cutoff:3.500A) removed outlier: 7.469A pdb=" N LEU d 486 " --> pdb=" O GLN a 20 " (cutoff:3.500A) removed outlier: 6.713A pdb=" N GLU a 22 " --> pdb=" O LEU d 486 " (cutoff:3.500A) No H-bonds generated for sheet with id=AI1 Processing sheet with id=AI2, first strand: chain 'a' and resid 63 through 65 removed outlier: 4.074A pdb=" N ILE b 116 " --> pdb=" O ILE a 65 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N CYS b 162 " --> pdb=" O VAL a 39 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N ASP b 166 " --> pdb=" O MET a 43 " (cutoff:3.500A) removed outlier: 6.925A pdb=" N ALA b 196 " --> pdb=" O GLY b 165 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N TYR b 167 " --> pdb=" O ALA b 196 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N PHE b 193 " --> pdb=" O GLY b 241 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'a' and resid 80 through 86 Processing sheet with id=AI4, first strand: chain 'b' and resid 311 through 312 Processing sheet with id=AI5, first strand: chain 'b' and resid 318 through 320 removed outlier: 4.359A pdb=" N HIS b 318 " --> pdb=" O LYS b 330 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'c' and resid 63 through 65 removed outlier: 4.074A pdb=" N ILE d 116 " --> pdb=" O ILE c 65 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N CYS d 162 " --> pdb=" O VAL c 39 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N ASP d 166 " --> pdb=" O MET c 43 " (cutoff:3.500A) removed outlier: 6.924A pdb=" N ALA d 196 " --> pdb=" O GLY d 165 " (cutoff:3.500A) removed outlier: 5.402A pdb=" N TYR d 167 " --> pdb=" O ALA d 196 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N PHE d 193 " --> pdb=" O GLY d 241 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'c' and resid 80 through 86 Processing sheet with id=AI8, first strand: chain 'd' and resid 311 through 312 Processing sheet with id=AI9, first strand: chain 'd' and resid 318 through 320 removed outlier: 4.360A pdb=" N HIS d 318 " --> pdb=" O LYS d 330 " (cutoff:3.500A) 3033 hydrogen bonds defined for protein. 8784 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: 25.43 Time building geometry restraints manager: 23.70 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.31: 12632 1.31 - 1.44: 19126 1.44 - 1.57: 39207 1.57 - 1.70: 180 1.70 - 1.84: 480 Bond restraints: 71625 Sorted by residual: bond pdb=" C LYS W 78 " pdb=" O LYS W 78 " ideal model delta sigma weight residual 1.235 1.201 0.034 4.70e-03 4.53e+04 5.32e+01 bond pdb=" C LYS S 78 " pdb=" O LYS S 78 " ideal model delta sigma weight residual 1.235 1.201 0.034 4.70e-03 4.53e+04 5.30e+01 bond pdb=" C LYS C 78 " pdb=" O LYS C 78 " ideal model delta sigma weight residual 1.235 1.201 0.034 4.70e-03 4.53e+04 5.26e+01 bond pdb=" C LYS U 78 " pdb=" O LYS U 78 " ideal model delta sigma weight residual 1.235 1.201 0.034 4.70e-03 4.53e+04 5.16e+01 bond pdb=" C LYS K 78 " pdb=" O LYS K 78 " ideal model delta sigma weight residual 1.235 1.201 0.034 4.70e-03 4.53e+04 5.13e+01 ... (remaining 71620 not shown) Histogram of bond angle deviations from ideal: 98.45 - 105.62: 2082 105.62 - 112.79: 35803 112.79 - 119.96: 27093 119.96 - 127.13: 31137 127.13 - 134.29: 965 Bond angle restraints: 97080 Sorted by residual: angle pdb=" N GLY P 165 " pdb=" CA GLY P 165 " pdb=" C GLY P 165 " ideal model delta sigma weight residual 112.77 122.44 -9.67 1.28e+00 6.10e-01 5.71e+01 angle pdb=" N GLY R 165 " pdb=" CA GLY R 165 " pdb=" C GLY R 165 " ideal model delta sigma weight residual 112.77 122.43 -9.66 1.28e+00 6.10e-01 5.70e+01 angle pdb=" N GLY N 165 " pdb=" CA GLY N 165 " pdb=" C GLY N 165 " ideal model delta sigma weight residual 112.77 122.43 -9.66 1.28e+00 6.10e-01 5.69e+01 angle pdb=" N GLY Z 165 " pdb=" CA GLY Z 165 " pdb=" C GLY Z 165 " ideal model delta sigma weight residual 112.77 122.42 -9.65 1.28e+00 6.10e-01 5.68e+01 angle pdb=" N GLY T 165 " pdb=" CA GLY T 165 " pdb=" C GLY T 165 " ideal model delta sigma weight residual 112.77 122.41 -9.64 1.28e+00 6.10e-01 5.67e+01 ... (remaining 97075 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 13.55: 38929 13.55 - 27.09: 3388 27.09 - 40.64: 823 40.64 - 54.18: 165 54.18 - 67.73: 30 Dihedral angle restraints: 43335 sinusoidal: 17340 harmonic: 25995 Sorted by residual: dihedral pdb=" C THR E 5 " pdb=" N THR E 5 " pdb=" CA THR E 5 " pdb=" CB THR E 5 " ideal model delta harmonic sigma weight residual -122.00 -132.31 10.31 0 2.50e+00 1.60e-01 1.70e+01 dihedral pdb=" C THR U 5 " pdb=" N THR U 5 " pdb=" CA THR U 5 " pdb=" CB THR U 5 " ideal model delta harmonic sigma weight residual -122.00 -132.30 10.30 0 2.50e+00 1.60e-01 1.70e+01 dihedral pdb=" C THR a 5 " pdb=" N THR a 5 " pdb=" CA THR a 5 " pdb=" CB THR a 5 " ideal model delta harmonic sigma weight residual -122.00 -132.29 10.29 0 2.50e+00 1.60e-01 1.69e+01 ... (remaining 43332 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.089: 6393 0.089 - 0.178: 3021 0.178 - 0.266: 723 0.266 - 0.355: 290 0.355 - 0.444: 163 Chirality restraints: 10590 Sorted by residual: chirality pdb=" CG LEU I 95 " pdb=" CB LEU I 95 " pdb=" CD1 LEU I 95 " pdb=" CD2 LEU I 95 " both_signs ideal model delta sigma weight residual False -2.59 -3.03 0.44 2.00e-01 2.50e+01 4.93e+00 chirality pdb=" CG LEU Y 95 " pdb=" CB LEU Y 95 " pdb=" CD1 LEU Y 95 " pdb=" CD2 LEU Y 95 " both_signs ideal model delta sigma weight residual False -2.59 -3.03 0.44 2.00e-01 2.50e+01 4.91e+00 chirality pdb=" CG LEU C 95 " pdb=" CB LEU C 95 " pdb=" CD1 LEU C 95 " pdb=" CD2 LEU C 95 " both_signs ideal model delta sigma weight residual False -2.59 -3.03 0.44 2.00e-01 2.50e+01 4.91e+00 ... (remaining 10587 not shown) Planarity restraints: 12705 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TYR Q 23 " 0.099 2.00e-02 2.50e+03 5.38e-02 5.78e+01 pdb=" CG TYR Q 23 " -0.029 2.00e-02 2.50e+03 pdb=" CD1 TYR Q 23 " -0.062 2.00e-02 2.50e+03 pdb=" CD2 TYR Q 23 " -0.080 2.00e-02 2.50e+03 pdb=" CE1 TYR Q 23 " -0.003 2.00e-02 2.50e+03 pdb=" CE2 TYR Q 23 " 0.017 2.00e-02 2.50e+03 pdb=" CZ TYR Q 23 " 0.019 2.00e-02 2.50e+03 pdb=" OH TYR Q 23 " 0.040 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR G 23 " 0.099 2.00e-02 2.50e+03 5.37e-02 5.78e+01 pdb=" CG TYR G 23 " -0.030 2.00e-02 2.50e+03 pdb=" CD1 TYR G 23 " -0.062 2.00e-02 2.50e+03 pdb=" CD2 TYR G 23 " -0.080 2.00e-02 2.50e+03 pdb=" CE1 TYR G 23 " -0.003 2.00e-02 2.50e+03 pdb=" CE2 TYR G 23 " 0.017 2.00e-02 2.50e+03 pdb=" CZ TYR G 23 " 0.019 2.00e-02 2.50e+03 pdb=" OH TYR G 23 " 0.040 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR E 23 " 0.098 2.00e-02 2.50e+03 5.37e-02 5.76e+01 pdb=" CG TYR E 23 " -0.030 2.00e-02 2.50e+03 pdb=" CD1 TYR E 23 " -0.062 2.00e-02 2.50e+03 pdb=" CD2 TYR E 23 " -0.080 2.00e-02 2.50e+03 pdb=" CE1 TYR E 23 " -0.003 2.00e-02 2.50e+03 pdb=" CE2 TYR E 23 " 0.017 2.00e-02 2.50e+03 pdb=" CZ TYR E 23 " 0.019 2.00e-02 2.50e+03 pdb=" OH TYR E 23 " 0.040 2.00e-02 2.50e+03 ... (remaining 12702 not shown) Histogram of nonbonded interaction distances: 1.75 - 2.38: 334 2.38 - 3.01: 42504 3.01 - 3.64: 104028 3.64 - 4.27: 164082 4.27 - 4.90: 277347 Nonbonded interactions: 588295 Sorted by model distance: nonbonded pdb=" OG1 THR V 441 " pdb=" NZ LYS V 445 " model vdw 1.755 2.520 nonbonded pdb=" OG1 THR B 441 " pdb=" NZ LYS B 445 " model vdw 1.755 2.520 nonbonded pdb=" OG1 THR d 441 " pdb=" NZ LYS d 445 " model vdw 1.756 2.520 nonbonded pdb=" OG1 THR F 441 " pdb=" NZ LYS F 445 " model vdw 1.756 2.520 nonbonded pdb=" OG1 THR b 441 " pdb=" NZ LYS b 445 " model vdw 1.756 2.520 ... (remaining 588290 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 'C' selection = chain 'E' selection = chain 'G' selection = chain 'I' selection = chain 'K' selection = chain 'M' selection = chain 'O' selection = chain 'Q' selection = chain 'S' selection = chain 'U' selection = chain 'W' selection = chain 'Y' selection = chain 'a' selection = chain 'c' } ncs_group { reference = chain 'B' selection = chain 'D' selection = chain 'F' selection = chain 'H' selection = chain 'J' selection = chain 'L' selection = chain 'N' selection = chain 'P' selection = chain 'R' selection = chain 'T' selection = chain 'V' selection = chain 'X' selection = chain 'Z' selection = chain 'b' selection = chain 'd' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.950 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: 0.070 Extract box with map and model: 6.510 Check model and map are aligned: 0.830 Set scattering table: 0.500 Process input model: 143.620 Find NCS groups from input model: 3.690 Set up NCS constraints: 0.580 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.340 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 159.100 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7972 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 : 0.019 0.111 71625 Z= 1.247 Angle : 1.343 12.865 97080 Z= 0.824 Chirality : 0.117 0.444 10590 Planarity : 0.010 0.135 12705 Dihedral : 11.077 67.730 26535 Min Nonbonded Distance : 1.755 Molprobity Statistics. All-atom Clashscore : 21.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.41 % Favored : 95.59 % Rotamer: Outliers : 0.81 % Allowed : 3.85 % Favored : 95.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.91 (0.07), residues: 8835 helix: -2.21 (0.07), residues: 3510 sheet: -0.66 (0.14), residues: 960 loop : -1.92 (0.08), residues: 4365 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.047 0.013 TRP X 228 HIS 0.022 0.004 HIS b 448 PHE 0.065 0.010 PHE L 350 TYR 0.099 0.011 TYR G 23 ARG 0.028 0.004 ARG P 99 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17670 Ramachandran restraints generated. 8835 Oldfield, 0 Emsley, 8835 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17670 Ramachandran restraints generated. 8835 Oldfield, 0 Emsley, 8835 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2117 residues out of total 7410 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 60 poor density : 2057 time to evaluate : 6.236 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 6 SER cc_start: 0.8880 (p) cc_final: 0.8570 (t) REVERT: A 9 LYS cc_start: 0.8821 (mptt) cc_final: 0.8505 (mmtp) REVERT: A 22 GLU cc_start: 0.8221 (OUTLIER) cc_final: 0.7976 (mt-10) REVERT: A 43 MET cc_start: 0.8760 (mtm) cc_final: 0.8469 (mtp) REVERT: A 66 ASP cc_start: 0.7821 (p0) cc_final: 0.7370 (p0) REVERT: B 77 LYS cc_start: 0.8351 (mmtp) cc_final: 0.8119 (mmmt) REVERT: B 85 ILE cc_start: 0.8401 (mt) cc_final: 0.8136 (mt) REVERT: B 115 LYS cc_start: 0.8771 (mtmt) cc_final: 0.8455 (mtpt) REVERT: B 160 TYR cc_start: 0.8298 (OUTLIER) cc_final: 0.6985 (t80) REVERT: B 175 ASP cc_start: 0.8188 (m-30) cc_final: 0.7951 (m-30) REVERT: B 176 VAL cc_start: 0.9200 (t) cc_final: 0.8921 (m) REVERT: B 236 ASP cc_start: 0.7351 (m-30) cc_final: 0.6863 (m-30) REVERT: B 286 MET cc_start: 0.8905 (tpt) cc_final: 0.8569 (tpt) REVERT: B 311 GLU cc_start: 0.8080 (pm20) cc_final: 0.7852 (pm20) REVERT: B 330 LYS cc_start: 0.8217 (tptt) cc_final: 0.8016 (tptp) REVERT: B 351 MET cc_start: 0.8768 (mtm) cc_final: 0.8346 (mtp) REVERT: B 432 TYR cc_start: 0.8195 (m-80) cc_final: 0.7915 (m-80) REVERT: B 473 LEU cc_start: 0.8363 (OUTLIER) cc_final: 0.7867 (pp) REVERT: C 9 LYS cc_start: 0.8951 (mptt) cc_final: 0.8655 (mmtt) REVERT: C 66 ASP cc_start: 0.7590 (p0) cc_final: 0.7385 (p0) REVERT: C 129 LEU cc_start: 0.6422 (mp) cc_final: 0.6207 (mt) REVERT: D 86 MET cc_start: 0.9057 (mtm) cc_final: 0.8569 (mtp) REVERT: D 160 TYR cc_start: 0.8287 (OUTLIER) cc_final: 0.6935 (t80) REVERT: D 175 ASP cc_start: 0.8056 (m-30) cc_final: 0.7771 (m-30) REVERT: D 202 MET cc_start: 0.8536 (mmt) cc_final: 0.8277 (mmt) REVERT: D 221 THR cc_start: 0.9003 (m) cc_final: 0.8596 (p) REVERT: D 400 PHE cc_start: 0.8459 (m-80) cc_final: 0.8197 (m-80) REVERT: D 422 GLN cc_start: 0.8103 (tp40) cc_final: 0.7550 (tp40) REVERT: D 458 GLU cc_start: 0.6947 (tp30) cc_final: 0.6710 (mm-30) REVERT: D 474 ARG cc_start: 0.8021 (ttt-90) cc_final: 0.7785 (ttt-90) REVERT: E 27 LEU cc_start: 0.8744 (OUTLIER) cc_final: 0.8380 (pp) REVERT: E 59 ASP cc_start: 0.7337 (m-30) cc_final: 0.7065 (m-30) REVERT: E 66 ASP cc_start: 0.7947 (p0) cc_final: 0.7630 (p0) REVERT: E 83 PHE cc_start: 0.8487 (p90) cc_final: 0.8158 (p90) REVERT: F 77 LYS cc_start: 0.8114 (mmtp) cc_final: 0.7838 (mmmt) REVERT: F 128 LYS cc_start: 0.8328 (tttt) cc_final: 0.8040 (ttmt) REVERT: F 147 LEU cc_start: 0.9483 (mt) cc_final: 0.9136 (mt) REVERT: F 160 TYR cc_start: 0.8186 (OUTLIER) cc_final: 0.6285 (t80) REVERT: F 175 ASP cc_start: 0.8148 (m-30) cc_final: 0.7875 (m-30) REVERT: F 256 LYS cc_start: 0.8414 (mtpt) cc_final: 0.8163 (mtmt) REVERT: F 275 SER cc_start: 0.8824 (m) cc_final: 0.8622 (t) REVERT: F 286 MET cc_start: 0.8878 (tpt) cc_final: 0.8645 (tpp) REVERT: F 297 TYR cc_start: 0.8707 (m-80) cc_final: 0.8470 (m-80) REVERT: F 302 ARG cc_start: 0.8306 (ptp-170) cc_final: 0.7880 (ptm160) REVERT: F 311 GLU cc_start: 0.8216 (pm20) cc_final: 0.7840 (pm20) REVERT: F 426 GLN cc_start: 0.8706 (tp40) cc_final: 0.8464 (tp40) REVERT: F 432 TYR cc_start: 0.8270 (m-80) cc_final: 0.8007 (m-80) REVERT: F 473 LEU cc_start: 0.8623 (OUTLIER) cc_final: 0.8202 (pp) REVERT: F 474 ARG cc_start: 0.8047 (ttt-90) cc_final: 0.7674 (ttt-90) REVERT: F 477 TYR cc_start: 0.8468 (m-10) cc_final: 0.8114 (m-80) REVERT: G 9 LYS cc_start: 0.8473 (mptt) cc_final: 0.8259 (mmtt) REVERT: G 22 GLU cc_start: 0.7741 (OUTLIER) cc_final: 0.6989 (mt-10) REVERT: G 43 MET cc_start: 0.8645 (mtm) cc_final: 0.7989 (mtp) REVERT: G 49 LYS cc_start: 0.8577 (ttmt) cc_final: 0.8352 (ttpt) REVERT: G 77 MET cc_start: 0.8161 (ttm) cc_final: 0.7268 (mtp) REVERT: H 77 LYS cc_start: 0.8194 (mmtp) cc_final: 0.7733 (mtpp) REVERT: H 160 TYR cc_start: 0.8425 (OUTLIER) cc_final: 0.6408 (t80) REVERT: H 275 SER cc_start: 0.8765 (m) cc_final: 0.8507 (t) REVERT: H 293 SER cc_start: 0.8832 (t) cc_final: 0.8575 (p) REVERT: H 313 GLN cc_start: 0.8581 (mt0) cc_final: 0.8270 (mt0) REVERT: H 422 GLN cc_start: 0.8147 (tp40) cc_final: 0.7721 (tp40) REVERT: H 458 GLU cc_start: 0.7326 (tp30) cc_final: 0.6613 (mm-30) REVERT: H 491 LYS cc_start: 0.7927 (tttt) cc_final: 0.7723 (tttt) REVERT: I 27 LEU cc_start: 0.8972 (OUTLIER) cc_final: 0.8648 (pp) REVERT: I 43 MET cc_start: 0.8737 (mtm) cc_final: 0.8521 (mtp) REVERT: I 66 ASP cc_start: 0.7816 (p0) cc_final: 0.7270 (p0) REVERT: I 87 ASN cc_start: 0.8060 (t0) cc_final: 0.7841 (t0) REVERT: J 77 LYS cc_start: 0.8119 (mmtp) cc_final: 0.7456 (mttm) REVERT: J 111 ASP cc_start: 0.8463 (p0) cc_final: 0.8194 (p0) REVERT: J 128 LYS cc_start: 0.7932 (tttt) cc_final: 0.7496 (tttp) REVERT: J 160 TYR cc_start: 0.8259 (OUTLIER) cc_final: 0.6771 (t80) REVERT: J 202 MET cc_start: 0.8730 (mmt) cc_final: 0.8397 (mmt) REVERT: J 218 LYS cc_start: 0.8702 (tttt) cc_final: 0.8405 (tttt) REVERT: J 311 GLU cc_start: 0.7942 (pm20) cc_final: 0.7590 (pm20) REVERT: J 342 GLU cc_start: 0.8637 (tm-30) cc_final: 0.8415 (tm-30) REVERT: J 454 GLU cc_start: 0.8035 (tp30) cc_final: 0.7829 (tt0) REVERT: J 456 VAL cc_start: 0.9236 (t) cc_final: 0.8907 (m) REVERT: J 458 GLU cc_start: 0.7385 (tp30) cc_final: 0.7066 (tp30) REVERT: J 470 LYS cc_start: 0.8548 (mttt) cc_final: 0.8118 (mttm) REVERT: J 473 LEU cc_start: 0.8403 (OUTLIER) cc_final: 0.7944 (pp) REVERT: K 43 MET cc_start: 0.8565 (mtm) cc_final: 0.8358 (mtp) REVERT: K 49 LYS cc_start: 0.8248 (ttmt) cc_final: 0.8019 (ttpt) REVERT: K 80 ARG cc_start: 0.7678 (ptm-80) cc_final: 0.7274 (ptm160) REVERT: K 108 SER cc_start: 0.8357 (p) cc_final: 0.8085 (p) REVERT: L 77 LYS cc_start: 0.8463 (mmtp) cc_final: 0.8092 (mtpp) REVERT: L 151 GLU cc_start: 0.8484 (mm-30) cc_final: 0.8039 (mm-30) REVERT: L 160 TYR cc_start: 0.8529 (OUTLIER) cc_final: 0.6594 (t80) REVERT: L 181 GLU cc_start: 0.8414 (tp30) cc_final: 0.8085 (mm-30) REVERT: L 219 ILE cc_start: 0.8987 (mt) cc_final: 0.8785 (mm) REVERT: L 302 ARG cc_start: 0.8310 (ptp-170) cc_final: 0.8084 (ptp-170) REVERT: L 311 GLU cc_start: 0.8005 (pm20) cc_final: 0.7772 (pm20) REVERT: L 418 LYS cc_start: 0.8204 (ttmt) cc_final: 0.7923 (ttpt) REVERT: L 470 LYS cc_start: 0.8547 (mttt) cc_final: 0.8338 (mttm) REVERT: L 474 ARG cc_start: 0.8182 (ttt-90) cc_final: 0.7604 (tmt170) REVERT: M 27 LEU cc_start: 0.8977 (OUTLIER) cc_final: 0.8579 (pp) REVERT: M 66 ASP cc_start: 0.7750 (p0) cc_final: 0.7391 (p0) REVERT: N 77 LYS cc_start: 0.8125 (mmtp) cc_final: 0.7833 (mttp) REVERT: N 128 LYS cc_start: 0.8366 (tttt) cc_final: 0.7844 (tttp) REVERT: N 160 TYR cc_start: 0.8185 (OUTLIER) cc_final: 0.6462 (t80) REVERT: N 176 VAL cc_start: 0.9301 (t) cc_final: 0.8897 (m) REVERT: N 202 MET cc_start: 0.8926 (mmt) cc_final: 0.8556 (mmt) REVERT: N 275 SER cc_start: 0.8701 (m) cc_final: 0.8382 (t) REVERT: N 311 GLU cc_start: 0.8169 (pm20) cc_final: 0.7765 (pm20) REVERT: N 351 MET cc_start: 0.8866 (mtm) cc_final: 0.8625 (mtm) REVERT: N 421 MET cc_start: 0.8424 (mmm) cc_final: 0.8181 (tpp) REVERT: N 432 TYR cc_start: 0.8383 (m-80) cc_final: 0.8074 (m-80) REVERT: N 458 GLU cc_start: 0.7779 (tp30) cc_final: 0.7563 (tp30) REVERT: N 473 LEU cc_start: 0.8540 (OUTLIER) cc_final: 0.8059 (pp) REVERT: O 27 LEU cc_start: 0.8877 (OUTLIER) cc_final: 0.8538 (pp) REVERT: O 66 ASP cc_start: 0.7773 (p0) cc_final: 0.7500 (p0) REVERT: O 80 ARG cc_start: 0.7622 (ptm-80) cc_final: 0.7405 (ptm160) REVERT: O 124 GLU cc_start: 0.7899 (mm-30) cc_final: 0.7419 (pt0) REVERT: P 86 MET cc_start: 0.8848 (mtm) cc_final: 0.8337 (mtp) REVERT: P 139 ASP cc_start: 0.8261 (t0) cc_final: 0.7786 (t0) REVERT: P 160 TYR cc_start: 0.8279 (OUTLIER) cc_final: 0.6949 (t80) REVERT: P 189 MET cc_start: 0.8519 (ptm) cc_final: 0.8252 (ptm) REVERT: P 275 SER cc_start: 0.8861 (m) cc_final: 0.8594 (t) REVERT: P 297 TYR cc_start: 0.9044 (m-80) cc_final: 0.8662 (m-80) REVERT: P 311 GLU cc_start: 0.8114 (pm20) cc_final: 0.7903 (pm20) REVERT: P 377 ASP cc_start: 0.7626 (m-30) cc_final: 0.7351 (m-30) REVERT: P 410 ASP cc_start: 0.7633 (m-30) cc_final: 0.6995 (m-30) REVERT: P 470 LYS cc_start: 0.8502 (mttt) cc_final: 0.8294 (mttt) REVERT: P 480 GLU cc_start: 0.8119 (mm-30) cc_final: 0.7621 (mm-30) REVERT: Q 27 LEU cc_start: 0.8864 (OUTLIER) cc_final: 0.8496 (pp) REVERT: Q 32 LYS cc_start: 0.8104 (ptpt) cc_final: 0.6322 (mmtm) REVERT: Q 64 GLU cc_start: 0.7928 (tt0) cc_final: 0.7459 (tt0) REVERT: Q 66 ASP cc_start: 0.7405 (p0) cc_final: 0.7145 (p0) REVERT: Q 87 ASN cc_start: 0.8310 (t0) cc_final: 0.8077 (t0) REVERT: Q 124 GLU cc_start: 0.7922 (mm-30) cc_final: 0.7562 (pt0) REVERT: R 86 MET cc_start: 0.8574 (mtm) cc_final: 0.8220 (mtp) REVERT: R 106 ASN cc_start: 0.8593 (m-40) cc_final: 0.8342 (m-40) REVERT: R 160 TYR cc_start: 0.8216 (OUTLIER) cc_final: 0.7220 (t80) REVERT: R 184 LYS cc_start: 0.8202 (mttt) cc_final: 0.7968 (mtpt) REVERT: R 189 MET cc_start: 0.8507 (ptm) cc_final: 0.8294 (ptp) REVERT: R 275 SER cc_start: 0.8840 (m) cc_final: 0.8478 (t) REVERT: R 297 TYR cc_start: 0.8915 (m-80) cc_final: 0.8674 (m-80) REVERT: R 311 GLU cc_start: 0.8120 (pm20) cc_final: 0.7566 (pm20) REVERT: R 351 MET cc_start: 0.9020 (mtm) cc_final: 0.8809 (mtp) REVERT: R 422 GLN cc_start: 0.8330 (tp40) cc_final: 0.8122 (tp40) REVERT: R 430 LEU cc_start: 0.8742 (tp) cc_final: 0.8422 (mp) REVERT: R 433 VAL cc_start: 0.7706 (t) cc_final: 0.7358 (m) REVERT: R 474 ARG cc_start: 0.7922 (ttt-90) cc_final: 0.7131 (ttt-90) REVERT: R 477 TYR cc_start: 0.8385 (m-10) cc_final: 0.7972 (m-80) REVERT: S 19 VAL cc_start: 0.9162 (t) cc_final: 0.8952 (m) REVERT: S 22 GLU cc_start: 0.8056 (OUTLIER) cc_final: 0.7519 (mt-10) REVERT: S 32 LYS cc_start: 0.7691 (ptpt) cc_final: 0.6809 (mmtt) REVERT: T 75 ASP cc_start: 0.6376 (m-30) cc_final: 0.6132 (m-30) REVERT: T 86 MET cc_start: 0.8616 (mtm) cc_final: 0.8291 (mtm) REVERT: T 160 TYR cc_start: 0.8383 (OUTLIER) cc_final: 0.6890 (t80) REVERT: T 182 MET cc_start: 0.8835 (mmm) cc_final: 0.8533 (mmm) REVERT: T 184 LYS cc_start: 0.8419 (mttt) cc_final: 0.8078 (mtpt) REVERT: T 275 SER cc_start: 0.8937 (m) cc_final: 0.8503 (t) REVERT: T 293 SER cc_start: 0.9016 (t) cc_final: 0.8738 (m) REVERT: T 315 LEU cc_start: 0.9248 (mt) cc_final: 0.9024 (mt) REVERT: T 426 GLN cc_start: 0.8415 (tp40) cc_final: 0.8087 (tp40) REVERT: T 430 LEU cc_start: 0.8682 (tp) cc_final: 0.8298 (mp) REVERT: T 432 TYR cc_start: 0.8485 (m-80) cc_final: 0.7869 (m-80) REVERT: T 445 LYS cc_start: 0.7406 (mttm) cc_final: 0.7076 (pttp) REVERT: T 458 GLU cc_start: 0.7783 (tp30) cc_final: 0.7540 (tp30) REVERT: T 487 ARG cc_start: 0.7882 (mtt-85) cc_final: 0.6114 (ptt180) REVERT: U 27 LEU cc_start: 0.8742 (OUTLIER) cc_final: 0.8511 (pp) REVERT: U 32 LYS cc_start: 0.8376 (ptpt) cc_final: 0.6978 (mmtm) REVERT: U 49 LYS cc_start: 0.8051 (ttmt) cc_final: 0.7780 (ttpt) REVERT: U 64 GLU cc_start: 0.8132 (tt0) cc_final: 0.7684 (tt0) REVERT: U 68 ASP cc_start: 0.8396 (m-30) cc_final: 0.8192 (m-30) REVERT: U 102 GLU cc_start: 0.8166 (mt-10) cc_final: 0.7855 (mt-10) REVERT: V 86 MET cc_start: 0.8929 (mtm) cc_final: 0.8643 (mtm) REVERT: V 106 ASN cc_start: 0.8607 (m-40) cc_final: 0.8319 (m-40) REVERT: V 128 LYS cc_start: 0.8292 (tttt) cc_final: 0.7722 (tttp) REVERT: V 160 TYR cc_start: 0.8102 (OUTLIER) cc_final: 0.6844 (t80) REVERT: V 175 ASP cc_start: 0.8283 (m-30) cc_final: 0.8041 (m-30) REVERT: V 218 LYS cc_start: 0.8518 (tttt) cc_final: 0.8148 (ttmt) REVERT: V 275 SER cc_start: 0.8671 (m) cc_final: 0.8324 (t) REVERT: V 297 TYR cc_start: 0.8997 (m-80) cc_final: 0.8728 (m-80) REVERT: V 311 GLU cc_start: 0.7969 (pm20) cc_final: 0.7725 (pm20) REVERT: V 357 LYS cc_start: 0.8234 (tptm) cc_final: 0.7542 (pttt) REVERT: V 400 PHE cc_start: 0.8434 (m-80) cc_final: 0.8084 (m-80) REVERT: V 456 VAL cc_start: 0.9292 (t) cc_final: 0.8809 (m) REVERT: V 470 LYS cc_start: 0.8907 (mttt) cc_final: 0.8589 (mttm) REVERT: V 473 LEU cc_start: 0.8590 (OUTLIER) cc_final: 0.7969 (pp) REVERT: V 487 ARG cc_start: 0.7901 (mtt-85) cc_final: 0.6889 (ptt90) REVERT: V 490 SER cc_start: 0.8359 (m) cc_final: 0.8047 (p) REVERT: W 32 LYS cc_start: 0.7974 (ptpt) cc_final: 0.7034 (mmtt) REVERT: W 77 MET cc_start: 0.8170 (ttm) cc_final: 0.7511 (mtp) REVERT: X 86 MET cc_start: 0.8971 (mtm) cc_final: 0.8706 (mtp) REVERT: X 160 TYR cc_start: 0.8332 (OUTLIER) cc_final: 0.6749 (t80) REVERT: X 275 SER cc_start: 0.8816 (m) cc_final: 0.8490 (t) REVERT: X 293 SER cc_start: 0.9226 (t) cc_final: 0.8945 (m) REVERT: X 302 ARG cc_start: 0.8439 (ptp-170) cc_final: 0.7916 (ptp-170) REVERT: X 342 GLU cc_start: 0.8665 (tm-30) cc_final: 0.8462 (tm-30) REVERT: X 445 LYS cc_start: 0.7334 (mttm) cc_final: 0.6882 (pttt) REVERT: X 470 LYS cc_start: 0.8849 (mttt) cc_final: 0.8538 (mttm) REVERT: X 487 ARG cc_start: 0.7860 (mtt-85) cc_final: 0.6741 (mtm180) REVERT: Y 19 VAL cc_start: 0.9221 (t) cc_final: 0.8782 (p) REVERT: Y 22 GLU cc_start: 0.7799 (OUTLIER) cc_final: 0.7463 (mt-10) REVERT: Y 32 LYS cc_start: 0.7985 (ptpt) cc_final: 0.6710 (mmtm) REVERT: Y 64 GLU cc_start: 0.7873 (tt0) cc_final: 0.7595 (tt0) REVERT: Y 66 ASP cc_start: 0.7540 (p0) cc_final: 0.7161 (p0) REVERT: Y 75 LYS cc_start: 0.9358 (tttp) cc_final: 0.9094 (tptt) REVERT: Y 77 MET cc_start: 0.8036 (ttm) cc_final: 0.7824 (mtt) REVERT: Y 102 GLU cc_start: 0.8418 (mt-10) cc_final: 0.8046 (mt-10) REVERT: Y 108 SER cc_start: 0.8324 (p) cc_final: 0.8082 (p) REVERT: Z 85 ILE cc_start: 0.8520 (mt) cc_final: 0.8305 (mt) REVERT: Z 106 ASN cc_start: 0.8589 (m-40) cc_final: 0.8311 (m-40) REVERT: Z 108 THR cc_start: 0.9138 (m) cc_final: 0.8557 (p) REVERT: Z 160 TYR cc_start: 0.8157 (OUTLIER) cc_final: 0.6792 (t80) REVERT: Z 175 ASP cc_start: 0.8221 (m-30) cc_final: 0.7984 (m-30) REVERT: Z 297 TYR cc_start: 0.8927 (m-80) cc_final: 0.8029 (m-80) REVERT: Z 302 ARG cc_start: 0.8353 (ptp-170) cc_final: 0.8072 (mtp85) REVERT: Z 311 GLU cc_start: 0.7956 (pm20) cc_final: 0.7611 (pm20) REVERT: Z 339 ASP cc_start: 0.7003 (m-30) cc_final: 0.6776 (m-30) REVERT: Z 342 GLU cc_start: 0.8449 (tm-30) cc_final: 0.8018 (tm-30) REVERT: Z 351 MET cc_start: 0.8828 (mtm) cc_final: 0.8620 (mtt) REVERT: Z 377 ASP cc_start: 0.7272 (m-30) cc_final: 0.7068 (m-30) REVERT: Z 456 VAL cc_start: 0.9195 (t) cc_final: 0.8889 (m) REVERT: Z 458 GLU cc_start: 0.7713 (tp30) cc_final: 0.7340 (mm-30) REVERT: Z 470 LYS cc_start: 0.8874 (mttt) cc_final: 0.8569 (mtpp) REVERT: Z 473 LEU cc_start: 0.8525 (OUTLIER) cc_final: 0.8139 (pp) REVERT: Z 487 ARG cc_start: 0.7790 (mtt-85) cc_final: 0.6567 (ptt180) REVERT: a 27 LEU cc_start: 0.8830 (OUTLIER) cc_final: 0.8534 (pp) REVERT: a 32 LYS cc_start: 0.7578 (ptpt) cc_final: 0.6973 (mmtt) REVERT: a 77 MET cc_start: 0.8167 (ttm) cc_final: 0.7529 (mtp) REVERT: a 104 MET cc_start: 0.8489 (tpt) cc_final: 0.8177 (tpp) REVERT: a 124 GLU cc_start: 0.8219 (mm-30) cc_final: 0.7267 (pt0) REVERT: b 86 MET cc_start: 0.8865 (mtm) cc_final: 0.8388 (mtt) REVERT: b 95 GLU cc_start: 0.7787 (tt0) cc_final: 0.7486 (tt0) REVERT: b 128 LYS cc_start: 0.8325 (tttt) cc_final: 0.8080 (tttm) REVERT: b 160 TYR cc_start: 0.8422 (OUTLIER) cc_final: 0.6493 (t80) REVERT: b 182 MET cc_start: 0.8836 (mmm) cc_final: 0.8519 (mmm) REVERT: b 275 SER cc_start: 0.8858 (m) cc_final: 0.8533 (t) REVERT: b 422 GLN cc_start: 0.8352 (tp40) cc_final: 0.7572 (tp40) REVERT: b 445 LYS cc_start: 0.7409 (mttm) cc_final: 0.6714 (pttt) REVERT: b 450 LEU cc_start: 0.9181 (mt) cc_final: 0.8975 (mt) REVERT: b 480 GLU cc_start: 0.8304 (mm-30) cc_final: 0.7952 (pm20) REVERT: b 487 ARG cc_start: 0.7896 (mtt-85) cc_final: 0.6543 (ptt90) REVERT: b 491 LYS cc_start: 0.7778 (tttt) cc_final: 0.7150 (mttt) REVERT: c 32 LYS cc_start: 0.7878 (ptpt) cc_final: 0.6233 (mmtm) REVERT: c 43 MET cc_start: 0.8591 (mtm) cc_final: 0.8249 (mtp) REVERT: c 64 GLU cc_start: 0.7825 (tt0) cc_final: 0.7403 (tt0) REVERT: c 104 MET cc_start: 0.8567 (tpt) cc_final: 0.8227 (tpt) REVERT: d 75 ASP cc_start: 0.6113 (m-30) cc_final: 0.5906 (m-30) REVERT: d 86 MET cc_start: 0.8787 (mtm) cc_final: 0.8540 (mtm) REVERT: d 106 ASN cc_start: 0.8558 (m-40) cc_final: 0.8315 (m-40) REVERT: d 108 THR cc_start: 0.8861 (m) cc_final: 0.8544 (p) REVERT: d 128 LYS cc_start: 0.8492 (tttt) cc_final: 0.8292 (ttmt) REVERT: d 160 TYR cc_start: 0.8318 (OUTLIER) cc_final: 0.7059 (t80) REVERT: d 163 LEU cc_start: 0.8639 (tp) cc_final: 0.8280 (mt) REVERT: d 184 LYS cc_start: 0.8203 (mttt) cc_final: 0.7758 (mtpt) REVERT: d 216 LEU cc_start: 0.8760 (mt) cc_final: 0.8454 (mp) REVERT: d 218 LYS cc_start: 0.8663 (tttt) cc_final: 0.8267 (ttmt) REVERT: d 221 THR cc_start: 0.9081 (m) cc_final: 0.8813 (p) REVERT: d 258 ASP cc_start: 0.7496 (t0) cc_final: 0.6809 (t0) REVERT: d 275 SER cc_start: 0.8720 (m) cc_final: 0.8367 (t) REVERT: d 297 TYR cc_start: 0.8995 (m-80) cc_final: 0.8737 (m-80) REVERT: d 311 GLU cc_start: 0.8189 (pm20) cc_final: 0.7967 (pm20) REVERT: d 342 GLU cc_start: 0.8522 (tm-30) cc_final: 0.8056 (tm-30) REVERT: d 378 ASP cc_start: 0.8321 (t0) cc_final: 0.7909 (t0) REVERT: d 445 LYS cc_start: 0.6798 (mttm) cc_final: 0.6398 (tttt) REVERT: d 458 GLU cc_start: 0.7550 (tp30) cc_final: 0.7331 (mm-30) REVERT: d 473 LEU cc_start: 0.8757 (OUTLIER) cc_final: 0.8405 (pp) outliers start: 60 outliers final: 15 residues processed: 2091 average time/residue: 0.7148 time to fit residues: 2537.3764 Evaluate side-chains 1554 residues out of total 7410 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 48 poor density : 1506 time to evaluate : 6.143 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 22 GLU Chi-restraints excluded: chain B residue 160 TYR Chi-restraints excluded: chain B residue 473 LEU Chi-restraints excluded: chain C residue 22 GLU Chi-restraints excluded: chain C residue 27 LEU Chi-restraints excluded: chain D residue 160 TYR Chi-restraints excluded: chain D residue 473 LEU Chi-restraints excluded: chain E residue 27 LEU Chi-restraints excluded: chain F residue 160 TYR Chi-restraints excluded: chain F residue 473 LEU Chi-restraints excluded: chain G residue 22 GLU Chi-restraints excluded: chain H residue 160 TYR Chi-restraints excluded: chain H residue 473 LEU Chi-restraints excluded: chain I residue 27 LEU Chi-restraints excluded: chain J residue 160 TYR Chi-restraints excluded: chain J residue 473 LEU Chi-restraints excluded: chain K residue 22 GLU Chi-restraints excluded: chain K residue 27 LEU Chi-restraints excluded: chain L residue 160 TYR Chi-restraints excluded: chain L residue 473 LEU Chi-restraints excluded: chain M residue 27 LEU Chi-restraints excluded: chain N residue 160 TYR Chi-restraints excluded: chain N residue 473 LEU Chi-restraints excluded: chain O residue 27 LEU Chi-restraints excluded: chain P residue 160 TYR Chi-restraints excluded: chain P residue 473 LEU Chi-restraints excluded: chain Q residue 27 LEU Chi-restraints excluded: chain R residue 160 TYR Chi-restraints excluded: chain R residue 473 LEU Chi-restraints excluded: chain S residue 22 GLU Chi-restraints excluded: chain T residue 160 TYR Chi-restraints excluded: chain T residue 473 LEU Chi-restraints excluded: chain U residue 22 GLU Chi-restraints excluded: chain U residue 27 LEU Chi-restraints excluded: chain V residue 160 TYR Chi-restraints excluded: chain V residue 473 LEU Chi-restraints excluded: chain X residue 160 TYR Chi-restraints excluded: chain X residue 473 LEU Chi-restraints excluded: chain Y residue 22 GLU Chi-restraints excluded: chain Z residue 160 TYR Chi-restraints excluded: chain Z residue 473 LEU Chi-restraints excluded: chain a residue 22 GLU Chi-restraints excluded: chain a residue 27 LEU Chi-restraints excluded: chain b residue 160 TYR Chi-restraints excluded: chain b residue 473 LEU Chi-restraints excluded: chain c residue 27 LEU Chi-restraints excluded: chain d residue 160 TYR Chi-restraints excluded: chain d residue 473 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 885 random chunks: chunk 747 optimal weight: 6.9990 chunk 670 optimal weight: 2.9990 chunk 372 optimal weight: 5.9990 chunk 229 optimal weight: 7.9990 chunk 452 optimal weight: 2.9990 chunk 358 optimal weight: 20.0000 chunk 693 optimal weight: 0.8980 chunk 268 optimal weight: 0.7980 chunk 421 optimal weight: 6.9990 chunk 516 optimal weight: 2.9990 chunk 803 optimal weight: 7.9990 overall best weight: 2.1386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 61 ASN B 102 HIS B 371 GLN D 61 ASN F 102 HIS F 448 HIS F 476 HIS H 87 HIS H 102 HIS H 448 HIS J 102 HIS J 208 GLN J 358 ASN K 84 ASN L 102 HIS L 426 GLN L 468 ASN M 35 GLN ** N 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 102 HIS N 208 GLN P 102 HIS P 371 GLN P 426 GLN P 468 ASN Q 14 ASN R 87 HIS R 102 HIS R 313 GLN R 358 ASN R 468 ASN S 14 ASN T 87 HIS T 102 HIS V 102 HIS V 358 ASN V 371 GLN ** V 468 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 102 HIS Z 102 HIS Z 113 GLN Z 313 GLN Z 422 GLN ** a 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 87 HIS c 14 ASN ** c 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 87 HIS d 102 HIS d 113 GLN d 313 GLN d 358 ASN Total number of N/Q/H flips: 48 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7930 moved from start: 0.1802 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 71625 Z= 0.229 Angle : 0.645 9.178 97080 Z= 0.338 Chirality : 0.046 0.207 10590 Planarity : 0.005 0.049 12705 Dihedral : 5.856 52.596 9734 Min Nonbonded Distance : 2.048 Molprobity Statistics. All-atom Clashscore : 10.82 Ramachandran Plot: Outliers : 0.11 % Allowed : 4.38 % Favored : 95.51 % Rotamer: Outliers : 2.38 % Allowed : 9.37 % Favored : 88.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.59 (0.08), residues: 8835 helix: -0.20 (0.08), residues: 3585 sheet: -0.71 (0.14), residues: 1020 loop : -1.90 (0.08), residues: 4230 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP Z 98 HIS 0.003 0.001 HIS L 190 PHE 0.021 0.002 PHE T 265 TYR 0.014 0.001 TYR b 148 ARG 0.009 0.001 ARG W 15 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17670 Ramachandran restraints generated. 8835 Oldfield, 0 Emsley, 8835 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17670 Ramachandran restraints generated. 8835 Oldfield, 0 Emsley, 8835 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1883 residues out of total 7410 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 176 poor density : 1707 time to evaluate : 6.182 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 9 LYS cc_start: 0.8742 (mptt) cc_final: 0.8505 (mmtp) REVERT: A 22 GLU cc_start: 0.7933 (OUTLIER) cc_final: 0.7688 (mt-10) REVERT: A 27 LEU cc_start: 0.8272 (OUTLIER) cc_final: 0.8062 (pp) REVERT: A 32 LYS cc_start: 0.8264 (ptmt) cc_final: 0.7980 (ptpp) REVERT: A 43 MET cc_start: 0.8668 (mtm) cc_final: 0.8364 (mtt) REVERT: A 66 ASP cc_start: 0.7721 (p0) cc_final: 0.7467 (p0) REVERT: A 78 LYS cc_start: 0.9052 (mtmt) cc_final: 0.8835 (mtmm) REVERT: B 115 LYS cc_start: 0.8538 (mtmt) cc_final: 0.8248 (mttm) REVERT: B 176 VAL cc_start: 0.9155 (t) cc_final: 0.8846 (m) REVERT: B 189 MET cc_start: 0.8804 (ptm) cc_final: 0.8538 (ptm) REVERT: B 236 ASP cc_start: 0.7294 (m-30) cc_final: 0.6867 (m-30) REVERT: B 411 LYS cc_start: 0.7840 (mmtt) cc_final: 0.7615 (mmtp) REVERT: B 432 TYR cc_start: 0.8156 (m-80) cc_final: 0.7914 (m-80) REVERT: B 474 ARG cc_start: 0.7961 (ttt-90) cc_final: 0.7752 (tpt-90) REVERT: B 477 TYR cc_start: 0.8146 (m-10) cc_final: 0.7608 (m-10) REVERT: C 9 LYS cc_start: 0.9010 (mptt) cc_final: 0.8752 (mmtt) REVERT: C 77 MET cc_start: 0.7941 (ttm) cc_final: 0.7515 (mtp) REVERT: C 80 ARG cc_start: 0.7743 (ptm-80) cc_final: 0.7140 (ptm160) REVERT: C 124 GLU cc_start: 0.8413 (mm-30) cc_final: 0.7770 (mp0) REVERT: D 106 ASN cc_start: 0.8216 (OUTLIER) cc_final: 0.7803 (t0) REVERT: D 115 LYS cc_start: 0.8590 (mtmt) cc_final: 0.8288 (mttp) REVERT: D 184 LYS cc_start: 0.8609 (mttt) cc_final: 0.8264 (mtpt) REVERT: D 202 MET cc_start: 0.8478 (mmt) cc_final: 0.8110 (mmt) REVERT: D 221 THR cc_start: 0.8693 (m) cc_final: 0.8216 (p) REVERT: D 244 MET cc_start: 0.7440 (ptp) cc_final: 0.7220 (ptp) REVERT: D 354 LEU cc_start: 0.9026 (OUTLIER) cc_final: 0.8589 (pp) REVERT: D 474 ARG cc_start: 0.7397 (ttt-90) cc_final: 0.6015 (ttm-80) REVERT: E 27 LEU cc_start: 0.8390 (OUTLIER) cc_final: 0.8050 (pp) REVERT: E 66 ASP cc_start: 0.7979 (p0) cc_final: 0.7702 (p0) REVERT: E 124 GLU cc_start: 0.8322 (mm-30) cc_final: 0.8035 (mm-30) REVERT: F 77 LYS cc_start: 0.8047 (mmtp) cc_final: 0.7765 (mmmt) REVERT: F 93 GLN cc_start: 0.8029 (tt0) cc_final: 0.7687 (pt0) REVERT: F 111 ASP cc_start: 0.8280 (p0) cc_final: 0.7982 (p0) REVERT: F 128 LYS cc_start: 0.8318 (tttt) cc_final: 0.8115 (ttmt) REVERT: F 160 TYR cc_start: 0.8379 (OUTLIER) cc_final: 0.6667 (t80) REVERT: F 244 MET cc_start: 0.7760 (OUTLIER) cc_final: 0.7200 (ptp) REVERT: F 256 LYS cc_start: 0.8319 (mtpt) cc_final: 0.8022 (mtmt) REVERT: F 286 MET cc_start: 0.8866 (tpt) cc_final: 0.8630 (tpp) REVERT: F 302 ARG cc_start: 0.8363 (ptp-170) cc_final: 0.7936 (ptm160) REVERT: F 311 GLU cc_start: 0.8028 (pm20) cc_final: 0.7817 (pm20) REVERT: F 330 LYS cc_start: 0.8336 (tptt) cc_final: 0.8126 (tptm) REVERT: F 351 MET cc_start: 0.8420 (mtm) cc_final: 0.8198 (mtp) REVERT: F 416 LYS cc_start: 0.8125 (mmtt) cc_final: 0.7098 (pttm) REVERT: F 432 TYR cc_start: 0.8418 (m-80) cc_final: 0.8176 (m-80) REVERT: F 473 LEU cc_start: 0.8607 (OUTLIER) cc_final: 0.8179 (pp) REVERT: F 491 LYS cc_start: 0.7582 (ttmt) cc_final: 0.7339 (ttmt) REVERT: G 22 GLU cc_start: 0.7460 (OUTLIER) cc_final: 0.6814 (mt-10) REVERT: G 49 LYS cc_start: 0.8549 (ttmt) cc_final: 0.8227 (ttpt) REVERT: G 64 GLU cc_start: 0.7912 (tt0) cc_final: 0.6621 (tt0) REVERT: G 80 ARG cc_start: 0.7951 (ptm-80) cc_final: 0.7595 (ptm160) REVERT: G 124 GLU cc_start: 0.8408 (mm-30) cc_final: 0.8000 (mp0) REVERT: H 75 ASP cc_start: 0.6548 (m-30) cc_final: 0.6329 (m-30) REVERT: H 77 LYS cc_start: 0.8217 (mmtp) cc_final: 0.7770 (mtpp) REVERT: H 115 LYS cc_start: 0.8686 (mtmt) cc_final: 0.7918 (mmmt) REVERT: H 160 TYR cc_start: 0.8484 (OUTLIER) cc_final: 0.6556 (t80) REVERT: H 275 SER cc_start: 0.8745 (m) cc_final: 0.8531 (t) REVERT: H 347 LYS cc_start: 0.8822 (OUTLIER) cc_final: 0.8615 (ttpt) REVERT: H 421 MET cc_start: 0.8709 (mmm) cc_final: 0.8506 (mmm) REVERT: H 422 GLN cc_start: 0.8268 (tp40) cc_final: 0.7402 (tp40) REVERT: H 458 GLU cc_start: 0.7039 (tp30) cc_final: 0.6756 (mm-30) REVERT: I 27 LEU cc_start: 0.8582 (OUTLIER) cc_final: 0.8350 (pp) REVERT: I 66 ASP cc_start: 0.7467 (p0) cc_final: 0.7247 (p0) REVERT: I 87 ASN cc_start: 0.7873 (t0) cc_final: 0.7642 (t0) REVERT: J 77 LYS cc_start: 0.8090 (mmtp) cc_final: 0.7411 (mttm) REVERT: J 93 GLN cc_start: 0.7654 (tt0) cc_final: 0.7413 (pt0) REVERT: J 111 ASP cc_start: 0.8245 (p0) cc_final: 0.7899 (p0) REVERT: J 128 LYS cc_start: 0.8086 (tttt) cc_final: 0.7734 (tttp) REVERT: J 160 TYR cc_start: 0.8354 (OUTLIER) cc_final: 0.6371 (t80) REVERT: J 176 VAL cc_start: 0.9115 (t) cc_final: 0.8863 (m) REVERT: J 218 LYS cc_start: 0.8112 (tttt) cc_final: 0.7889 (ttmt) REVERT: J 311 GLU cc_start: 0.7806 (pm20) cc_final: 0.7493 (pm20) REVERT: J 416 LYS cc_start: 0.8355 (mmtt) cc_final: 0.7631 (pttt) REVERT: J 470 LYS cc_start: 0.8395 (mttt) cc_final: 0.8040 (mttm) REVERT: K 49 LYS cc_start: 0.8275 (ttmt) cc_final: 0.8052 (ttpt) REVERT: K 80 ARG cc_start: 0.7555 (ptm-80) cc_final: 0.7106 (ptm160) REVERT: K 94 ASN cc_start: 0.7906 (m-40) cc_final: 0.7645 (m-40) REVERT: K 114 ARG cc_start: 0.7606 (mtm110) cc_final: 0.7353 (mtp180) REVERT: L 77 LYS cc_start: 0.8435 (mmtp) cc_final: 0.7991 (mtpp) REVERT: L 160 TYR cc_start: 0.8574 (OUTLIER) cc_final: 0.6208 (t80) REVERT: L 181 GLU cc_start: 0.8157 (tp30) cc_final: 0.7847 (mm-30) REVERT: L 184 LYS cc_start: 0.8279 (mttt) cc_final: 0.8055 (mtpt) REVERT: L 311 GLU cc_start: 0.7690 (pm20) cc_final: 0.7458 (pm20) REVERT: L 420 GLU cc_start: 0.7887 (OUTLIER) cc_final: 0.7462 (mp0) REVERT: L 429 ILE cc_start: 0.8543 (tp) cc_final: 0.8143 (tp) REVERT: L 474 ARG cc_start: 0.7581 (ttt-90) cc_final: 0.7376 (tmt170) REVERT: M 27 LEU cc_start: 0.8759 (OUTLIER) cc_final: 0.8331 (pp) REVERT: M 66 ASP cc_start: 0.7927 (p0) cc_final: 0.7432 (p0) REVERT: M 124 GLU cc_start: 0.8303 (mm-30) cc_final: 0.7358 (pt0) REVERT: N 77 LYS cc_start: 0.8061 (mmtp) cc_final: 0.7806 (mttp) REVERT: N 111 ASP cc_start: 0.7915 (p0) cc_final: 0.7699 (p0) REVERT: N 128 LYS cc_start: 0.8377 (tttt) cc_final: 0.8161 (ttmt) REVERT: N 151 GLU cc_start: 0.8298 (mm-30) cc_final: 0.7944 (mm-30) REVERT: N 160 TYR cc_start: 0.8295 (OUTLIER) cc_final: 0.6273 (t80) REVERT: N 176 VAL cc_start: 0.9098 (t) cc_final: 0.8773 (m) REVERT: N 275 SER cc_start: 0.8846 (m) cc_final: 0.8570 (t) REVERT: N 311 GLU cc_start: 0.7977 (pm20) cc_final: 0.7710 (pm20) REVERT: N 351 MET cc_start: 0.8857 (mtm) cc_final: 0.8649 (mtm) REVERT: N 377 ASP cc_start: 0.8265 (m-30) cc_final: 0.8047 (m-30) REVERT: N 432 TYR cc_start: 0.8304 (m-80) cc_final: 0.8047 (m-80) REVERT: N 445 LYS cc_start: 0.7717 (mttm) cc_final: 0.7491 (mttm) REVERT: N 458 GLU cc_start: 0.7461 (tp30) cc_final: 0.7217 (tp30) REVERT: N 471 PHE cc_start: 0.8847 (m-80) cc_final: 0.8616 (m-80) REVERT: N 473 LEU cc_start: 0.8336 (OUTLIER) cc_final: 0.7789 (pp) REVERT: O 80 ARG cc_start: 0.7630 (ptm-80) cc_final: 0.6996 (ptm160) REVERT: O 124 GLU cc_start: 0.7854 (mm-30) cc_final: 0.7629 (tt0) REVERT: P 86 MET cc_start: 0.8869 (mtm) cc_final: 0.8544 (mtp) REVERT: P 151 GLU cc_start: 0.8116 (mm-30) cc_final: 0.7591 (mm-30) REVERT: P 275 SER cc_start: 0.8798 (m) cc_final: 0.8576 (t) REVERT: P 347 LYS cc_start: 0.8894 (ttpp) cc_final: 0.8610 (ttpt) REVERT: P 410 ASP cc_start: 0.7590 (m-30) cc_final: 0.7013 (m-30) REVERT: P 422 GLN cc_start: 0.8538 (tp40) cc_final: 0.8271 (tp-100) REVERT: P 426 GLN cc_start: 0.8357 (tp40) cc_final: 0.8077 (tp40) REVERT: P 430 LEU cc_start: 0.8626 (mt) cc_final: 0.8241 (mt) REVERT: Q 24 ASP cc_start: 0.7931 (p0) cc_final: 0.7665 (p0) REVERT: Q 27 LEU cc_start: 0.8806 (OUTLIER) cc_final: 0.8504 (pp) REVERT: Q 32 LYS cc_start: 0.8144 (ptpt) cc_final: 0.6536 (mmtt) REVERT: Q 66 ASP cc_start: 0.6881 (p0) cc_final: 0.6595 (p0) REVERT: Q 80 ARG cc_start: 0.7892 (ptm-80) cc_final: 0.7665 (ptm160) REVERT: Q 87 ASN cc_start: 0.8277 (t0) cc_final: 0.8016 (t0) REVERT: Q 124 GLU cc_start: 0.7856 (mm-30) cc_final: 0.7591 (tt0) REVERT: R 86 MET cc_start: 0.8541 (mtm) cc_final: 0.8135 (mtp) REVERT: R 106 ASN cc_start: 0.8495 (m-40) cc_final: 0.8228 (m-40) REVERT: R 160 TYR cc_start: 0.8348 (OUTLIER) cc_final: 0.7061 (t80) REVERT: R 170 ASP cc_start: 0.8032 (p0) cc_final: 0.7784 (p0) REVERT: R 244 MET cc_start: 0.7718 (OUTLIER) cc_final: 0.7159 (ptp) REVERT: R 265 PHE cc_start: 0.8425 (t80) cc_final: 0.8010 (t80) REVERT: R 275 SER cc_start: 0.8747 (m) cc_final: 0.8493 (t) REVERT: R 297 TYR cc_start: 0.8940 (m-80) cc_final: 0.8664 (m-80) REVERT: R 302 ARG cc_start: 0.8504 (ptp-170) cc_final: 0.8263 (ptp-170) REVERT: R 351 MET cc_start: 0.8947 (mtm) cc_final: 0.8638 (mtp) REVERT: R 422 GLN cc_start: 0.8562 (tp40) cc_final: 0.8313 (tp40) REVERT: R 474 ARG cc_start: 0.7767 (ttt-90) cc_final: 0.7353 (ttt-90) REVERT: R 477 TYR cc_start: 0.8447 (m-10) cc_final: 0.8179 (m-10) REVERT: S 32 LYS cc_start: 0.7961 (ptpt) cc_final: 0.7066 (mmtt) REVERT: S 43 MET cc_start: 0.8837 (OUTLIER) cc_final: 0.8618 (mtm) REVERT: S 64 GLU cc_start: 0.7990 (tt0) cc_final: 0.7505 (tt0) REVERT: S 77 MET cc_start: 0.8001 (ttm) cc_final: 0.7253 (mtt) REVERT: S 80 ARG cc_start: 0.7724 (ptm-80) cc_final: 0.7121 (ptm160) REVERT: S 114 ARG cc_start: 0.7921 (ttp-110) cc_final: 0.7707 (mtp180) REVERT: T 86 MET cc_start: 0.8922 (mtm) cc_final: 0.8629 (mtm) REVERT: T 115 LYS cc_start: 0.8547 (mtmt) cc_final: 0.8309 (mtmt) REVERT: T 128 LYS cc_start: 0.8108 (tttt) cc_final: 0.7775 (tttm) REVERT: T 160 TYR cc_start: 0.8454 (OUTLIER) cc_final: 0.6826 (t80) REVERT: T 181 GLU cc_start: 0.8246 (mm-30) cc_final: 0.7963 (mm-30) REVERT: T 184 LYS cc_start: 0.8234 (mttt) cc_final: 0.7982 (mtpt) REVERT: T 262 GLU cc_start: 0.7612 (tp30) cc_final: 0.7365 (mm-30) REVERT: T 275 SER cc_start: 0.8755 (m) cc_final: 0.8455 (t) REVERT: T 293 SER cc_start: 0.8961 (t) cc_final: 0.8714 (m) REVERT: T 311 GLU cc_start: 0.7942 (pm20) cc_final: 0.7732 (pm20) REVERT: T 315 LEU cc_start: 0.9142 (mt) cc_final: 0.8941 (mt) REVERT: T 418 LYS cc_start: 0.8220 (ttmt) cc_final: 0.7480 (tttm) REVERT: T 422 GLN cc_start: 0.8328 (tp40) cc_final: 0.7620 (tp-100) REVERT: T 430 LEU cc_start: 0.8656 (tp) cc_final: 0.8306 (mp) REVERT: T 445 LYS cc_start: 0.7858 (mttm) cc_final: 0.7016 (pttt) REVERT: T 470 LYS cc_start: 0.8728 (mttt) cc_final: 0.8463 (mttm) REVERT: T 487 ARG cc_start: 0.7960 (mtt-85) cc_final: 0.6068 (ptt-90) REVERT: U 6 SER cc_start: 0.8000 (p) cc_final: 0.7694 (t) REVERT: U 27 LEU cc_start: 0.8695 (OUTLIER) cc_final: 0.8443 (pp) REVERT: U 32 LYS cc_start: 0.8324 (ptpt) cc_final: 0.6846 (mmtm) REVERT: U 102 GLU cc_start: 0.8007 (mt-10) cc_final: 0.7806 (mt-10) REVERT: U 128 GLN cc_start: 0.7175 (mt0) cc_final: 0.6886 (mm110) REVERT: V 106 ASN cc_start: 0.8441 (m-40) cc_final: 0.8224 (m-40) REVERT: V 160 TYR cc_start: 0.8280 (OUTLIER) cc_final: 0.6690 (t80) REVERT: V 170 ASP cc_start: 0.7770 (p0) cc_final: 0.7509 (p0) REVERT: V 189 MET cc_start: 0.8800 (OUTLIER) cc_final: 0.8535 (ptt) REVERT: V 275 SER cc_start: 0.8604 (m) cc_final: 0.8345 (t) REVERT: V 357 LYS cc_start: 0.8243 (tptm) cc_final: 0.7513 (pttt) REVERT: V 422 GLN cc_start: 0.8423 (tp40) cc_final: 0.8180 (tp-100) REVERT: V 445 LYS cc_start: 0.7484 (mttm) cc_final: 0.6426 (tttp) REVERT: V 470 LYS cc_start: 0.8903 (mttt) cc_final: 0.8592 (mttm) REVERT: V 487 ARG cc_start: 0.8056 (mtt-85) cc_final: 0.6492 (ptt90) REVERT: V 490 SER cc_start: 0.8214 (m) cc_final: 0.8011 (p) REVERT: W 24 ASP cc_start: 0.8325 (p0) cc_final: 0.8049 (p0) REVERT: W 32 LYS cc_start: 0.8147 (ptpt) cc_final: 0.7242 (mmtt) REVERT: W 77 MET cc_start: 0.8045 (ttm) cc_final: 0.7833 (mtp) REVERT: X 275 SER cc_start: 0.8634 (m) cc_final: 0.8337 (t) REVERT: X 293 SER cc_start: 0.9172 (t) cc_final: 0.8833 (m) REVERT: X 329 MET cc_start: 0.8144 (OUTLIER) cc_final: 0.7576 (ptt) REVERT: X 445 LYS cc_start: 0.7901 (mttm) cc_final: 0.7092 (pttp) REVERT: X 487 ARG cc_start: 0.7907 (mtt-85) cc_final: 0.6588 (mtm180) REVERT: Y 22 GLU cc_start: 0.7458 (OUTLIER) cc_final: 0.7081 (mt-10) REVERT: Y 32 LYS cc_start: 0.8277 (ptpt) cc_final: 0.7576 (mmmt) REVERT: Y 75 LYS cc_start: 0.9265 (tttp) cc_final: 0.9016 (tttm) REVERT: Z 85 ILE cc_start: 0.8463 (mt) cc_final: 0.8242 (mt) REVERT: Z 106 ASN cc_start: 0.8400 (m-40) cc_final: 0.8175 (m-40) REVERT: Z 108 THR cc_start: 0.9063 (m) cc_final: 0.8490 (p) REVERT: Z 160 TYR cc_start: 0.8322 (OUTLIER) cc_final: 0.6540 (t80) REVERT: Z 244 MET cc_start: 0.7662 (ptp) cc_final: 0.7228 (ptm) REVERT: Z 262 GLU cc_start: 0.7110 (mm-30) cc_final: 0.6497 (tp30) REVERT: Z 297 TYR cc_start: 0.8905 (m-80) cc_final: 0.7780 (m-80) REVERT: Z 311 GLU cc_start: 0.7809 (pm20) cc_final: 0.7491 (pm20) REVERT: Z 420 GLU cc_start: 0.7146 (tp30) cc_final: 0.6886 (mt-10) REVERT: Z 445 LYS cc_start: 0.7837 (mttm) cc_final: 0.7184 (tttp) REVERT: Z 458 GLU cc_start: 0.7830 (tp30) cc_final: 0.7598 (mm-30) REVERT: Z 470 LYS cc_start: 0.8767 (mttt) cc_final: 0.8489 (mtpp) REVERT: Z 473 LEU cc_start: 0.8398 (OUTLIER) cc_final: 0.7959 (pp) REVERT: Z 487 ARG cc_start: 0.7829 (mtt-85) cc_final: 0.5739 (ptt180) REVERT: Z 490 SER cc_start: 0.8300 (m) cc_final: 0.8080 (p) REVERT: a 27 LEU cc_start: 0.8793 (OUTLIER) cc_final: 0.8507 (pp) REVERT: a 32 LYS cc_start: 0.7814 (ptpt) cc_final: 0.7132 (mmtt) REVERT: a 77 MET cc_start: 0.8028 (ttm) cc_final: 0.7812 (mtp) REVERT: b 86 MET cc_start: 0.8809 (mtm) cc_final: 0.8501 (mtm) REVERT: b 95 GLU cc_start: 0.7690 (tt0) cc_final: 0.7463 (tt0) REVERT: b 128 LYS cc_start: 0.8301 (tttt) cc_final: 0.7982 (ttmm) REVERT: b 176 VAL cc_start: 0.9069 (t) cc_final: 0.8797 (p) REVERT: b 275 SER cc_start: 0.8596 (m) cc_final: 0.8311 (t) REVERT: b 311 GLU cc_start: 0.8004 (pm20) cc_final: 0.7637 (pm20) REVERT: b 320 PHE cc_start: 0.8110 (p90) cc_final: 0.7688 (p90) REVERT: b 403 TYR cc_start: 0.8371 (m-10) cc_final: 0.8163 (m-10) REVERT: b 422 GLN cc_start: 0.8567 (tp40) cc_final: 0.7987 (tp40) REVERT: b 430 LEU cc_start: 0.8880 (mt) cc_final: 0.8592 (mp) REVERT: b 445 LYS cc_start: 0.8182 (mttm) cc_final: 0.6901 (pttt) REVERT: b 480 GLU cc_start: 0.8355 (mm-30) cc_final: 0.7745 (pm20) REVERT: b 487 ARG cc_start: 0.7779 (mtt-85) cc_final: 0.6197 (ptt90) REVERT: b 491 LYS cc_start: 0.7629 (tttt) cc_final: 0.7068 (mtmt) REVERT: c 32 LYS cc_start: 0.8044 (ptpt) cc_final: 0.6776 (mmtm) REVERT: c 33 LYS cc_start: 0.4897 (mmtt) cc_final: 0.4037 (mmtm) REVERT: c 40 MET cc_start: 0.8212 (ttm) cc_final: 0.7899 (ttm) REVERT: c 64 GLU cc_start: 0.7766 (tt0) cc_final: 0.7553 (tt0) REVERT: c 126 ARG cc_start: 0.8050 (ttt-90) cc_final: 0.7703 (ttp80) REVERT: d 86 MET cc_start: 0.8713 (mtm) cc_final: 0.8468 (mtm) REVERT: d 106 ASN cc_start: 0.8413 (m-40) cc_final: 0.8208 (m-40) REVERT: d 108 THR cc_start: 0.8777 (m) cc_final: 0.8468 (p) REVERT: d 175 ASP cc_start: 0.8064 (m-30) cc_final: 0.7835 (m-30) REVERT: d 184 LYS cc_start: 0.8053 (mttt) cc_final: 0.7604 (mtpt) REVERT: d 218 LYS cc_start: 0.8412 (tttt) cc_final: 0.7957 (ttmt) REVERT: d 221 THR cc_start: 0.8779 (m) cc_final: 0.8399 (p) REVERT: d 275 SER cc_start: 0.8594 (m) cc_final: 0.8327 (t) REVERT: d 297 TYR cc_start: 0.8950 (m-80) cc_final: 0.8551 (m-80) REVERT: d 378 ASP cc_start: 0.7950 (t0) cc_final: 0.7619 (t0) REVERT: d 423 ARG cc_start: 0.7551 (ttm110) cc_final: 0.7056 (ttm110) REVERT: d 425 LEU cc_start: 0.8445 (mt) cc_final: 0.8209 (mt) REVERT: d 445 LYS cc_start: 0.7900 (mttm) cc_final: 0.6667 (tttp) outliers start: 176 outliers final: 89 residues processed: 1791 average time/residue: 0.6751 time to fit residues: 2035.1604 Evaluate side-chains 1610 residues out of total 7410 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 120 poor density : 1490 time to evaluate : 6.093 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 22 GLU Chi-restraints excluded: chain A residue 27 LEU Chi-restraints excluded: chain A residue 67 VAL Chi-restraints excluded: chain A residue 95 LEU Chi-restraints excluded: chain B residue 160 TYR Chi-restraints excluded: chain B residue 260 VAL Chi-restraints excluded: chain B residue 473 LEU Chi-restraints excluded: chain C residue 22 GLU Chi-restraints excluded: chain C residue 27 LEU Chi-restraints excluded: chain C residue 57 VAL Chi-restraints excluded: chain C residue 95 LEU Chi-restraints excluded: chain D residue 106 ASN Chi-restraints excluded: chain D residue 160 TYR Chi-restraints excluded: chain D residue 204 MET Chi-restraints excluded: chain D residue 308 SER Chi-restraints excluded: chain D residue 354 LEU Chi-restraints excluded: chain D residue 412 ILE Chi-restraints excluded: chain D residue 473 LEU Chi-restraints excluded: chain E residue 11 ILE Chi-restraints excluded: chain E residue 27 LEU Chi-restraints excluded: chain E residue 43 MET Chi-restraints excluded: chain F residue 160 TYR Chi-restraints excluded: chain F residue 244 MET Chi-restraints excluded: chain F residue 260 VAL Chi-restraints excluded: chain F residue 308 SER Chi-restraints excluded: chain F residue 329 MET Chi-restraints excluded: chain F residue 473 LEU Chi-restraints excluded: chain G residue 22 GLU Chi-restraints excluded: chain G residue 57 VAL Chi-restraints excluded: chain G residue 95 LEU Chi-restraints excluded: chain H residue 132 LYS Chi-restraints excluded: chain H residue 137 THR Chi-restraints excluded: chain H residue 160 TYR Chi-restraints excluded: chain H residue 189 MET Chi-restraints excluded: chain H residue 347 LYS Chi-restraints excluded: chain H residue 412 ILE Chi-restraints excluded: chain H residue 473 LEU Chi-restraints excluded: chain I residue 22 GLU Chi-restraints excluded: chain I residue 27 LEU Chi-restraints excluded: chain I residue 67 VAL Chi-restraints excluded: chain J residue 160 TYR Chi-restraints excluded: chain J residue 308 SER Chi-restraints excluded: chain J residue 412 ILE Chi-restraints excluded: chain J residue 473 LEU Chi-restraints excluded: chain K residue 22 GLU Chi-restraints excluded: chain K residue 27 LEU Chi-restraints excluded: chain K residue 57 VAL Chi-restraints excluded: chain K residue 81 VAL Chi-restraints excluded: chain L residue 79 THR Chi-restraints excluded: chain L residue 137 THR Chi-restraints excluded: chain L residue 160 TYR Chi-restraints excluded: chain L residue 412 ILE Chi-restraints excluded: chain L residue 420 GLU Chi-restraints excluded: chain L residue 430 LEU Chi-restraints excluded: chain L residue 473 LEU Chi-restraints excluded: chain M residue 22 GLU Chi-restraints excluded: chain M residue 27 LEU Chi-restraints excluded: chain M residue 74 LEU Chi-restraints excluded: chain M residue 133 LEU Chi-restraints excluded: chain N residue 160 TYR Chi-restraints excluded: chain N residue 308 SER Chi-restraints excluded: chain N residue 354 LEU Chi-restraints excluded: chain N residue 473 LEU Chi-restraints excluded: chain O residue 27 LEU Chi-restraints excluded: chain O residue 57 VAL Chi-restraints excluded: chain O residue 81 VAL Chi-restraints excluded: chain O residue 95 LEU Chi-restraints excluded: chain P residue 137 THR Chi-restraints excluded: chain P residue 160 TYR Chi-restraints excluded: chain P residue 296 LEU Chi-restraints excluded: chain P residue 303 ILE Chi-restraints excluded: chain P residue 329 MET Chi-restraints excluded: chain P residue 473 LEU Chi-restraints excluded: chain Q residue 27 LEU Chi-restraints excluded: chain Q residue 133 LEU Chi-restraints excluded: chain R residue 160 TYR Chi-restraints excluded: chain R residue 244 MET Chi-restraints excluded: chain R residue 473 LEU Chi-restraints excluded: chain S residue 27 LEU Chi-restraints excluded: chain S residue 43 MET Chi-restraints excluded: chain S residue 57 VAL Chi-restraints excluded: chain S residue 81 VAL Chi-restraints excluded: chain T residue 160 TYR Chi-restraints excluded: chain T residue 162 CYS Chi-restraints excluded: chain T residue 473 LEU Chi-restraints excluded: chain U residue 22 GLU Chi-restraints excluded: chain U residue 27 LEU Chi-restraints excluded: chain U residue 112 VAL Chi-restraints excluded: chain V residue 160 TYR Chi-restraints excluded: chain V residue 189 MET Chi-restraints excluded: chain V residue 303 ILE Chi-restraints excluded: chain V residue 473 LEU Chi-restraints excluded: chain W residue 22 GLU Chi-restraints excluded: chain W residue 27 LEU Chi-restraints excluded: chain W residue 57 VAL Chi-restraints excluded: chain W residue 81 VAL Chi-restraints excluded: chain X residue 79 THR Chi-restraints excluded: chain X residue 189 MET Chi-restraints excluded: chain X residue 329 MET Chi-restraints excluded: chain X residue 473 LEU Chi-restraints excluded: chain Y residue 22 GLU Chi-restraints excluded: chain Y residue 95 LEU Chi-restraints excluded: chain Y residue 133 LEU Chi-restraints excluded: chain Z residue 160 TYR Chi-restraints excluded: chain Z residue 473 LEU Chi-restraints excluded: chain a residue 22 GLU Chi-restraints excluded: chain a residue 27 LEU Chi-restraints excluded: chain a residue 57 VAL Chi-restraints excluded: chain a residue 67 VAL Chi-restraints excluded: chain a residue 95 LEU Chi-restraints excluded: chain b residue 125 GLU Chi-restraints excluded: chain b residue 132 LYS Chi-restraints excluded: chain b residue 136 THR Chi-restraints excluded: chain b residue 473 LEU Chi-restraints excluded: chain c residue 74 LEU Chi-restraints excluded: chain c residue 95 LEU Chi-restraints excluded: chain d residue 136 THR Chi-restraints excluded: chain d residue 160 TYR Chi-restraints excluded: chain d residue 331 CYS Chi-restraints excluded: chain d residue 473 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 885 random chunks: chunk 446 optimal weight: 6.9990 chunk 249 optimal weight: 3.9990 chunk 668 optimal weight: 10.0000 chunk 547 optimal weight: 6.9990 chunk 221 optimal weight: 9.9990 chunk 805 optimal weight: 7.9990 chunk 869 optimal weight: 10.0000 chunk 717 optimal weight: 0.7980 chunk 798 optimal weight: 10.0000 chunk 274 optimal weight: 8.9990 chunk 645 optimal weight: 20.0000 overall best weight: 5.3588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 20 GLN B 81 GLN ** B 291 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 368 GLN ** B 422 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 368 GLN D 371 GLN F 208 GLN F 368 GLN F 371 GLN G 20 GLN H 368 GLN H 371 GLN J 127 HIS J 208 GLN J 368 GLN K 128 GLN L 368 GLN L 371 GLN M 35 GLN N 208 GLN ** N 291 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 368 GLN ** O 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 368 GLN Q 14 ASN ** Q 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 368 GLN S 14 ASN T 208 GLN T 368 GLN T 371 GLN ** U 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 368 GLN ** V 468 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 113 GLN X 368 GLN X 371 GLN Z 368 GLN b 368 GLN b 371 GLN ** c 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 368 GLN Total number of N/Q/H flips: 35 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7992 moved from start: 0.2309 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.058 71625 Z= 0.379 Angle : 0.667 8.034 97080 Z= 0.346 Chirality : 0.047 0.224 10590 Planarity : 0.005 0.047 12705 Dihedral : 5.722 48.188 9725 Min Nonbonded Distance : 2.059 Molprobity Statistics. All-atom Clashscore : 11.67 Ramachandran Plot: Outliers : 0.19 % Allowed : 5.81 % Favored : 94.00 % Rotamer: Outliers : 3.52 % Allowed : 11.81 % Favored : 84.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.19 (0.08), residues: 8835 helix: 0.29 (0.08), residues: 3540 sheet: -0.07 (0.17), residues: 870 loop : -1.89 (0.08), residues: 4425 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP L 98 HIS 0.006 0.001 HIS T 402 PHE 0.020 0.002 PHE Q 83 TYR 0.014 0.002 TYR L 253 ARG 0.008 0.001 ARG H 46 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17670 Ramachandran restraints generated. 8835 Oldfield, 0 Emsley, 8835 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17670 Ramachandran restraints generated. 8835 Oldfield, 0 Emsley, 8835 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1734 residues out of total 7410 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 261 poor density : 1473 time to evaluate : 6.210 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 9 LYS cc_start: 0.8748 (mptt) cc_final: 0.8534 (mmtp) REVERT: A 22 GLU cc_start: 0.7922 (OUTLIER) cc_final: 0.7710 (mt-10) REVERT: A 27 LEU cc_start: 0.8330 (OUTLIER) cc_final: 0.8063 (pp) REVERT: A 32 LYS cc_start: 0.8203 (ptmt) cc_final: 0.7857 (ptpp) REVERT: A 43 MET cc_start: 0.8818 (mtm) cc_final: 0.8525 (mtt) REVERT: A 66 ASP cc_start: 0.7985 (p0) cc_final: 0.7711 (p0) REVERT: A 124 GLU cc_start: 0.8767 (mm-30) cc_final: 0.8512 (mp0) REVERT: B 77 LYS cc_start: 0.8739 (mmmt) cc_final: 0.7993 (mttm) REVERT: B 115 LYS cc_start: 0.8596 (mtmt) cc_final: 0.8292 (mttm) REVERT: B 175 ASP cc_start: 0.7967 (m-30) cc_final: 0.7743 (m-30) REVERT: B 236 ASP cc_start: 0.7340 (m-30) cc_final: 0.6927 (m-30) REVERT: B 377 ASP cc_start: 0.7326 (m-30) cc_final: 0.7002 (m-30) REVERT: B 411 LYS cc_start: 0.7947 (mmtt) cc_final: 0.7614 (mmtp) REVERT: B 432 TYR cc_start: 0.8267 (m-80) cc_final: 0.7907 (m-80) REVERT: B 459 GLU cc_start: 0.7005 (tp30) cc_final: 0.6666 (tp30) REVERT: B 474 ARG cc_start: 0.8022 (ttt-90) cc_final: 0.6423 (tpp-160) REVERT: B 477 TYR cc_start: 0.8284 (m-10) cc_final: 0.7710 (m-10) REVERT: C 9 LYS cc_start: 0.8995 (mptt) cc_final: 0.8714 (mmtt) REVERT: C 43 MET cc_start: 0.8904 (OUTLIER) cc_final: 0.8553 (mpp) REVERT: C 80 ARG cc_start: 0.7842 (ptm-80) cc_final: 0.7272 (ptm160) REVERT: D 75 ASP cc_start: 0.6940 (m-30) cc_final: 0.6691 (m-30) REVERT: D 86 MET cc_start: 0.8775 (mtp) cc_final: 0.8418 (mtp) REVERT: D 184 LYS cc_start: 0.8564 (mttt) cc_final: 0.8122 (mtpt) REVERT: D 202 MET cc_start: 0.8641 (mmt) cc_final: 0.8132 (mmt) REVERT: D 221 THR cc_start: 0.8702 (m) cc_final: 0.8225 (p) REVERT: D 244 MET cc_start: 0.7704 (OUTLIER) cc_final: 0.7220 (ptp) REVERT: D 354 LEU cc_start: 0.9147 (OUTLIER) cc_final: 0.8601 (pp) REVERT: D 375 GLU cc_start: 0.5974 (pp20) cc_final: 0.5452 (mp0) REVERT: D 422 GLN cc_start: 0.8095 (tp40) cc_final: 0.7878 (tp40) REVERT: D 477 TYR cc_start: 0.8006 (m-80) cc_final: 0.7195 (m-80) REVERT: E 27 LEU cc_start: 0.8526 (OUTLIER) cc_final: 0.8151 (pp) REVERT: E 66 ASP cc_start: 0.8002 (p0) cc_final: 0.7801 (p0) REVERT: F 77 LYS cc_start: 0.8121 (mmtp) cc_final: 0.7919 (mmmt) REVERT: F 78 LEU cc_start: 0.7716 (mt) cc_final: 0.7373 (mt) REVERT: F 93 GLN cc_start: 0.8034 (tt0) cc_final: 0.7656 (pt0) REVERT: F 111 ASP cc_start: 0.8300 (p0) cc_final: 0.7999 (p0) REVERT: F 244 MET cc_start: 0.7693 (OUTLIER) cc_final: 0.7291 (ptp) REVERT: F 311 GLU cc_start: 0.8244 (pm20) cc_final: 0.8017 (pm20) REVERT: F 432 TYR cc_start: 0.8507 (m-80) cc_final: 0.8260 (m-80) REVERT: F 473 LEU cc_start: 0.8700 (OUTLIER) cc_final: 0.8263 (pp) REVERT: G 14 ASN cc_start: 0.7812 (OUTLIER) cc_final: 0.7250 (t0) REVERT: G 22 GLU cc_start: 0.7461 (OUTLIER) cc_final: 0.6726 (mt-10) REVERT: G 49 LYS cc_start: 0.8717 (ttmt) cc_final: 0.8425 (ttpt) REVERT: G 74 LEU cc_start: 0.8595 (OUTLIER) cc_final: 0.8269 (tt) REVERT: G 80 ARG cc_start: 0.8007 (ptm-80) cc_final: 0.7441 (ptm160) REVERT: G 124 GLU cc_start: 0.8425 (mm-30) cc_final: 0.8013 (mp0) REVERT: H 46 ARG cc_start: 0.7527 (mmm160) cc_final: 0.7282 (mpp80) REVERT: H 77 LYS cc_start: 0.8288 (mmtp) cc_final: 0.7830 (mtpp) REVERT: H 313 GLN cc_start: 0.8442 (mt0) cc_final: 0.8171 (mt0) REVERT: H 354 LEU cc_start: 0.9194 (OUTLIER) cc_final: 0.8975 (pp) REVERT: H 422 GLN cc_start: 0.8368 (tp40) cc_final: 0.7487 (tp40) REVERT: H 458 GLU cc_start: 0.7156 (tp30) cc_final: 0.6932 (mm-30) REVERT: I 27 LEU cc_start: 0.8719 (OUTLIER) cc_final: 0.8404 (pp) REVERT: I 66 ASP cc_start: 0.7627 (p0) cc_final: 0.7243 (p0) REVERT: I 87 ASN cc_start: 0.7891 (t0) cc_final: 0.7667 (t0) REVERT: J 46 ARG cc_start: 0.5922 (OUTLIER) cc_final: 0.5632 (mtt180) REVERT: J 77 LYS cc_start: 0.8135 (mmtp) cc_final: 0.7453 (mttm) REVERT: J 93 GLN cc_start: 0.7675 (tt0) cc_final: 0.7444 (pt0) REVERT: J 111 ASP cc_start: 0.8374 (p0) cc_final: 0.8070 (p0) REVERT: J 128 LYS cc_start: 0.8089 (tttt) cc_final: 0.7806 (tttp) REVERT: J 189 MET cc_start: 0.8895 (ptp) cc_final: 0.8460 (ptm) REVERT: J 218 LYS cc_start: 0.8198 (tttt) cc_final: 0.7957 (ttmt) REVERT: J 224 GLU cc_start: 0.6604 (mp0) cc_final: 0.6388 (mp0) REVERT: J 311 GLU cc_start: 0.7987 (pm20) cc_final: 0.7623 (pm20) REVERT: J 416 LYS cc_start: 0.8518 (mmtt) cc_final: 0.6709 (mtmt) REVERT: J 473 LEU cc_start: 0.8366 (OUTLIER) cc_final: 0.7922 (pp) REVERT: K 49 LYS cc_start: 0.8429 (ttmt) cc_final: 0.8203 (ttpt) REVERT: K 80 ARG cc_start: 0.7657 (ptm-80) cc_final: 0.7139 (ptm160) REVERT: K 114 ARG cc_start: 0.7685 (mtm110) cc_final: 0.7424 (mtp180) REVERT: L 77 LYS cc_start: 0.8470 (mmtp) cc_final: 0.8199 (mtpp) REVERT: L 181 GLU cc_start: 0.8193 (tp30) cc_final: 0.7926 (mm-30) REVERT: L 184 LYS cc_start: 0.8312 (mttt) cc_final: 0.8037 (mtpt) REVERT: L 311 GLU cc_start: 0.7851 (pm20) cc_final: 0.7605 (pm20) REVERT: L 422 GLN cc_start: 0.8105 (tp-100) cc_final: 0.7415 (tm-30) REVERT: L 429 ILE cc_start: 0.8664 (tp) cc_final: 0.8448 (tp) REVERT: L 474 ARG cc_start: 0.7749 (ttt-90) cc_final: 0.7427 (tmt170) REVERT: M 27 LEU cc_start: 0.8759 (OUTLIER) cc_final: 0.8286 (pp) REVERT: M 66 ASP cc_start: 0.7797 (p0) cc_final: 0.7564 (p0) REVERT: M 124 GLU cc_start: 0.8367 (mm-30) cc_final: 0.7957 (mp0) REVERT: N 77 LYS cc_start: 0.7975 (mmtp) cc_final: 0.7716 (mttp) REVERT: N 111 ASP cc_start: 0.8202 (p0) cc_final: 0.7976 (p0) REVERT: N 176 VAL cc_start: 0.9125 (t) cc_final: 0.8771 (m) REVERT: N 275 SER cc_start: 0.9050 (m) cc_final: 0.8656 (t) REVERT: N 311 GLU cc_start: 0.8214 (pm20) cc_final: 0.7994 (pm20) REVERT: N 403 TYR cc_start: 0.8237 (OUTLIER) cc_final: 0.7822 (m-10) REVERT: N 422 GLN cc_start: 0.7934 (tp-100) cc_final: 0.7657 (tp40) REVERT: N 432 TYR cc_start: 0.8380 (m-80) cc_final: 0.8108 (m-80) REVERT: N 473 LEU cc_start: 0.8414 (OUTLIER) cc_final: 0.7914 (pp) REVERT: O 124 GLU cc_start: 0.7921 (mm-30) cc_final: 0.7652 (tt0) REVERT: P 86 MET cc_start: 0.8897 (mtm) cc_final: 0.8401 (mtp) REVERT: P 151 GLU cc_start: 0.8203 (mm-30) cc_final: 0.7704 (mm-30) REVERT: P 189 MET cc_start: 0.8552 (ptm) cc_final: 0.8033 (ptm) REVERT: P 275 SER cc_start: 0.8763 (m) cc_final: 0.8530 (t) REVERT: P 328 ASP cc_start: 0.8183 (OUTLIER) cc_final: 0.7983 (p0) REVERT: P 410 ASP cc_start: 0.7573 (m-30) cc_final: 0.7049 (m-30) REVERT: P 422 GLN cc_start: 0.8520 (tp40) cc_final: 0.7931 (tm-30) REVERT: P 430 LEU cc_start: 0.8665 (mt) cc_final: 0.8355 (mp) REVERT: P 458 GLU cc_start: 0.7615 (mm-30) cc_final: 0.7275 (mm-30) REVERT: Q 11 ILE cc_start: 0.9030 (mm) cc_final: 0.8792 (mm) REVERT: Q 24 ASP cc_start: 0.7999 (p0) cc_final: 0.7569 (p0) REVERT: Q 27 LEU cc_start: 0.8928 (OUTLIER) cc_final: 0.8562 (pp) REVERT: Q 32 LYS cc_start: 0.8281 (ptpt) cc_final: 0.6573 (mmtm) REVERT: Q 87 ASN cc_start: 0.8332 (t0) cc_final: 0.8053 (t0) REVERT: Q 124 GLU cc_start: 0.7907 (mm-30) cc_final: 0.7700 (tt0) REVERT: R 86 MET cc_start: 0.8587 (mtm) cc_final: 0.8300 (mtp) REVERT: R 106 ASN cc_start: 0.8427 (m-40) cc_final: 0.8199 (m-40) REVERT: R 244 MET cc_start: 0.7646 (OUTLIER) cc_final: 0.6995 (ptp) REVERT: R 265 PHE cc_start: 0.8459 (t80) cc_final: 0.8026 (t80) REVERT: R 275 SER cc_start: 0.8845 (m) cc_final: 0.8575 (t) REVERT: R 297 TYR cc_start: 0.8941 (m-80) cc_final: 0.8694 (m-80) REVERT: R 302 ARG cc_start: 0.8545 (ptp-170) cc_final: 0.8278 (ptp-170) REVERT: R 422 GLN cc_start: 0.8539 (tp40) cc_final: 0.8293 (tp40) REVERT: R 433 VAL cc_start: 0.7699 (t) cc_final: 0.7405 (m) REVERT: R 473 LEU cc_start: 0.8470 (OUTLIER) cc_final: 0.7990 (pp) REVERT: R 477 TYR cc_start: 0.8474 (m-10) cc_final: 0.8102 (m-10) REVERT: S 32 LYS cc_start: 0.8078 (ptpt) cc_final: 0.7297 (mmtt) REVERT: T 86 MET cc_start: 0.8990 (mtm) cc_final: 0.8651 (mtm) REVERT: T 128 LYS cc_start: 0.8149 (tttt) cc_final: 0.7826 (tttm) REVERT: T 184 LYS cc_start: 0.8216 (mttt) cc_final: 0.7966 (mtpt) REVERT: T 267 GLU cc_start: 0.7005 (tt0) cc_final: 0.6224 (tt0) REVERT: T 311 GLU cc_start: 0.8212 (pm20) cc_final: 0.7999 (pm20) REVERT: T 422 GLN cc_start: 0.8427 (tp40) cc_final: 0.7739 (tm-30) REVERT: T 430 LEU cc_start: 0.8630 (tp) cc_final: 0.8280 (mp) REVERT: T 441 THR cc_start: 0.5336 (OUTLIER) cc_final: 0.5063 (p) REVERT: T 487 ARG cc_start: 0.7988 (mtt-85) cc_final: 0.5979 (ptt180) REVERT: U 32 LYS cc_start: 0.8581 (ptpt) cc_final: 0.6981 (mmtm) REVERT: U 33 LYS cc_start: 0.7826 (mttm) cc_final: 0.7467 (mppt) REVERT: U 102 GLU cc_start: 0.8140 (mt-10) cc_final: 0.7939 (mt-10) REVERT: U 128 GLN cc_start: 0.7247 (mt0) cc_final: 0.6925 (mm110) REVERT: V 106 ASN cc_start: 0.8505 (m-40) cc_final: 0.8258 (m-40) REVERT: V 128 LYS cc_start: 0.8340 (mptt) cc_final: 0.8088 (mmtm) REVERT: V 275 SER cc_start: 0.8730 (m) cc_final: 0.8413 (t) REVERT: V 357 LYS cc_start: 0.8359 (tptm) cc_final: 0.7620 (pttt) REVERT: V 422 GLN cc_start: 0.8573 (tp40) cc_final: 0.8246 (tp-100) REVERT: V 445 LYS cc_start: 0.7462 (mttm) cc_final: 0.6468 (tttp) REVERT: V 456 VAL cc_start: 0.9313 (t) cc_final: 0.8883 (m) REVERT: V 459 GLU cc_start: 0.7341 (OUTLIER) cc_final: 0.7108 (tp30) REVERT: V 470 LYS cc_start: 0.8971 (mttt) cc_final: 0.8722 (mttm) REVERT: V 473 LEU cc_start: 0.8583 (OUTLIER) cc_final: 0.8158 (pp) REVERT: V 487 ARG cc_start: 0.8075 (mtt-85) cc_final: 0.6511 (ptt90) REVERT: W 14 ASN cc_start: 0.8081 (OUTLIER) cc_final: 0.7872 (m-40) REVERT: W 32 LYS cc_start: 0.8558 (ptpt) cc_final: 0.7483 (mmtt) REVERT: W 35 GLN cc_start: 0.8677 (tp40) cc_final: 0.8405 (mm-40) REVERT: W 77 MET cc_start: 0.8093 (ttm) cc_final: 0.7867 (mtp) REVERT: X 275 SER cc_start: 0.8855 (m) cc_final: 0.8474 (t) REVERT: X 422 GLN cc_start: 0.8575 (tp40) cc_final: 0.8288 (tm-30) REVERT: X 445 LYS cc_start: 0.7938 (mttm) cc_final: 0.7188 (pttp) REVERT: X 487 ARG cc_start: 0.7936 (mtt-85) cc_final: 0.6647 (mtm180) REVERT: Y 32 LYS cc_start: 0.8453 (ptpt) cc_final: 0.7146 (mmmt) REVERT: Y 33 LYS cc_start: 0.5111 (mppt) cc_final: 0.4668 (mmtm) REVERT: Y 40 MET cc_start: 0.8225 (ttm) cc_final: 0.7779 (ttm) REVERT: Y 124 GLU cc_start: 0.8130 (mm-30) cc_final: 0.7664 (mp0) REVERT: Z 106 ASN cc_start: 0.8439 (m-40) cc_final: 0.8211 (m-40) REVERT: Z 108 THR cc_start: 0.9160 (m) cc_final: 0.8568 (p) REVERT: Z 244 MET cc_start: 0.7915 (ptp) cc_final: 0.7508 (ptm) REVERT: Z 262 GLU cc_start: 0.7232 (mm-30) cc_final: 0.6585 (tp30) REVERT: Z 297 TYR cc_start: 0.8894 (m-80) cc_final: 0.7930 (m-80) REVERT: Z 311 GLU cc_start: 0.8067 (pm20) cc_final: 0.7759 (pm20) REVERT: Z 420 GLU cc_start: 0.7273 (tp30) cc_final: 0.7011 (mt-10) REVERT: Z 445 LYS cc_start: 0.7881 (mttm) cc_final: 0.7179 (tttp) REVERT: Z 447 GLN cc_start: 0.8338 (mt0) cc_final: 0.8077 (mt0) REVERT: Z 459 GLU cc_start: 0.7545 (tp30) cc_final: 0.7227 (tp30) REVERT: Z 470 LYS cc_start: 0.8774 (mttt) cc_final: 0.8430 (mtpp) REVERT: Z 473 LEU cc_start: 0.8446 (OUTLIER) cc_final: 0.8027 (pp) REVERT: Z 487 ARG cc_start: 0.7879 (mtt-85) cc_final: 0.6335 (ptt180) REVERT: Z 490 SER cc_start: 0.8345 (m) cc_final: 0.8073 (p) REVERT: a 27 LEU cc_start: 0.8830 (OUTLIER) cc_final: 0.8548 (pp) REVERT: a 32 LYS cc_start: 0.7943 (ptpt) cc_final: 0.7119 (mmtt) REVERT: a 71 ASP cc_start: 0.8339 (m-30) cc_final: 0.8004 (m-30) REVERT: b 86 MET cc_start: 0.8858 (mtm) cc_final: 0.8547 (mtm) REVERT: b 95 GLU cc_start: 0.7622 (tt0) cc_final: 0.7382 (tt0) REVERT: b 128 LYS cc_start: 0.8314 (tttt) cc_final: 0.7991 (ttmm) REVERT: b 244 MET cc_start: 0.7876 (ptp) cc_final: 0.7576 (ptm) REVERT: b 275 SER cc_start: 0.8699 (m) cc_final: 0.8410 (t) REVERT: b 311 GLU cc_start: 0.8108 (pm20) cc_final: 0.7812 (pm20) REVERT: b 403 TYR cc_start: 0.8347 (m-10) cc_final: 0.8116 (m-10) REVERT: b 422 GLN cc_start: 0.8596 (tp40) cc_final: 0.8142 (tp40) REVERT: b 430 LEU cc_start: 0.8868 (mt) cc_final: 0.8591 (mp) REVERT: b 445 LYS cc_start: 0.8140 (mttm) cc_final: 0.6920 (pttt) REVERT: b 487 ARG cc_start: 0.7851 (mtt-85) cc_final: 0.6287 (ptt90) REVERT: b 491 LYS cc_start: 0.7638 (tttt) cc_final: 0.7078 (mtmt) REVERT: c 32 LYS cc_start: 0.8215 (ptpt) cc_final: 0.6732 (mmtm) REVERT: c 33 LYS cc_start: 0.5576 (mmtt) cc_final: 0.4208 (mmtm) REVERT: c 64 GLU cc_start: 0.7821 (tt0) cc_final: 0.7451 (tt0) REVERT: d 75 ASP cc_start: 0.6357 (m-30) cc_final: 0.6073 (m-30) REVERT: d 106 ASN cc_start: 0.8448 (m-40) cc_final: 0.8224 (m-40) REVERT: d 108 THR cc_start: 0.8769 (m) cc_final: 0.8414 (p) REVERT: d 175 ASP cc_start: 0.7890 (m-30) cc_final: 0.7632 (m-30) REVERT: d 184 LYS cc_start: 0.8032 (mttt) cc_final: 0.7623 (mtpt) REVERT: d 209 GLU cc_start: 0.8399 (mt-10) cc_final: 0.8190 (mp0) REVERT: d 218 LYS cc_start: 0.8318 (tttt) cc_final: 0.7925 (ttmt) REVERT: d 221 THR cc_start: 0.8815 (m) cc_final: 0.8414 (p) REVERT: d 297 TYR cc_start: 0.8943 (m-80) cc_final: 0.8540 (m-80) REVERT: d 378 ASP cc_start: 0.8003 (t0) cc_final: 0.7662 (t0) REVERT: d 423 ARG cc_start: 0.7542 (ttm110) cc_final: 0.6997 (ttm110) REVERT: d 445 LYS cc_start: 0.7625 (mttm) cc_final: 0.6553 (tttp) REVERT: d 458 GLU cc_start: 0.7613 (mm-30) cc_final: 0.7338 (mm-30) REVERT: d 473 LEU cc_start: 0.8582 (OUTLIER) cc_final: 0.8269 (pp) REVERT: d 474 ARG cc_start: 0.7590 (ttt-90) cc_final: 0.7265 (tpt-90) REVERT: d 477 TYR cc_start: 0.8406 (m-10) cc_final: 0.8179 (m-10) outliers start: 261 outliers final: 143 residues processed: 1622 average time/residue: 0.7024 time to fit residues: 1946.2643 Evaluate side-chains 1535 residues out of total 7410 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 172 poor density : 1363 time to evaluate : 6.094 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 22 GLU Chi-restraints excluded: chain A residue 27 LEU Chi-restraints excluded: chain A residue 67 VAL Chi-restraints excluded: chain A residue 95 LEU Chi-restraints excluded: chain B residue 95 GLU Chi-restraints excluded: chain B residue 251 LEU Chi-restraints excluded: chain B residue 260 VAL Chi-restraints excluded: chain B residue 274 SER Chi-restraints excluded: chain B residue 307 GLU Chi-restraints excluded: chain B residue 331 CYS Chi-restraints excluded: chain B residue 473 LEU Chi-restraints excluded: chain C residue 6 SER Chi-restraints excluded: chain C residue 14 ASN Chi-restraints excluded: chain C residue 22 GLU Chi-restraints excluded: chain C residue 27 LEU Chi-restraints excluded: chain C residue 43 MET Chi-restraints excluded: chain C residue 57 VAL Chi-restraints excluded: chain C residue 95 LEU Chi-restraints excluded: chain D residue 204 MET Chi-restraints excluded: chain D residue 244 MET Chi-restraints excluded: chain D residue 260 VAL Chi-restraints excluded: chain D residue 308 SER Chi-restraints excluded: chain D residue 322 THR Chi-restraints excluded: chain D residue 329 MET Chi-restraints excluded: chain D residue 331 CYS Chi-restraints excluded: chain D residue 354 LEU Chi-restraints excluded: chain D residue 412 ILE Chi-restraints excluded: chain D residue 433 VAL Chi-restraints excluded: chain D residue 473 LEU Chi-restraints excluded: chain E residue 11 ILE Chi-restraints excluded: chain E residue 22 GLU Chi-restraints excluded: chain E residue 27 LEU Chi-restraints excluded: chain E residue 43 MET Chi-restraints excluded: chain E residue 67 VAL Chi-restraints excluded: chain E residue 81 VAL Chi-restraints excluded: chain F residue 244 MET Chi-restraints excluded: chain F residue 260 VAL Chi-restraints excluded: chain F residue 308 SER Chi-restraints excluded: chain F residue 329 MET Chi-restraints excluded: chain F residue 473 LEU Chi-restraints excluded: chain G residue 14 ASN Chi-restraints excluded: chain G residue 22 GLU Chi-restraints excluded: chain G residue 36 LEU Chi-restraints excluded: chain G residue 40 MET Chi-restraints excluded: chain G residue 57 VAL Chi-restraints excluded: chain G residue 74 LEU Chi-restraints excluded: chain G residue 81 VAL Chi-restraints excluded: chain H residue 132 LYS Chi-restraints excluded: chain H residue 137 THR Chi-restraints excluded: chain H residue 189 MET Chi-restraints excluded: chain H residue 251 LEU Chi-restraints excluded: chain H residue 354 LEU Chi-restraints excluded: chain H residue 412 ILE Chi-restraints excluded: chain H residue 473 LEU Chi-restraints excluded: chain I residue 22 GLU Chi-restraints excluded: chain I residue 27 LEU Chi-restraints excluded: chain I residue 67 VAL Chi-restraints excluded: chain I residue 74 LEU Chi-restraints excluded: chain I residue 133 LEU Chi-restraints excluded: chain J residue 46 ARG Chi-restraints excluded: chain J residue 308 SER Chi-restraints excluded: chain J residue 412 ILE Chi-restraints excluded: chain J residue 441 THR Chi-restraints excluded: chain J residue 473 LEU Chi-restraints excluded: chain K residue 6 SER Chi-restraints excluded: chain K residue 22 GLU Chi-restraints excluded: chain K residue 27 LEU Chi-restraints excluded: chain K residue 57 VAL Chi-restraints excluded: chain K residue 81 VAL Chi-restraints excluded: chain L residue 137 THR Chi-restraints excluded: chain L residue 302 ARG Chi-restraints excluded: chain L residue 322 THR Chi-restraints excluded: chain L residue 412 ILE Chi-restraints excluded: chain L residue 430 LEU Chi-restraints excluded: chain L residue 473 LEU Chi-restraints excluded: chain M residue 22 GLU Chi-restraints excluded: chain M residue 27 LEU Chi-restraints excluded: chain M residue 74 LEU Chi-restraints excluded: chain N residue 308 SER Chi-restraints excluded: chain N residue 331 CYS Chi-restraints excluded: chain N residue 375 GLU Chi-restraints excluded: chain N residue 403 TYR Chi-restraints excluded: chain N residue 441 THR Chi-restraints excluded: chain N residue 473 LEU Chi-restraints excluded: chain O residue 14 ASN Chi-restraints excluded: chain O residue 27 LEU Chi-restraints excluded: chain O residue 57 VAL Chi-restraints excluded: chain O residue 74 LEU Chi-restraints excluded: chain O residue 81 VAL Chi-restraints excluded: chain O residue 95 LEU Chi-restraints excluded: chain P residue 137 THR Chi-restraints excluded: chain P residue 296 LEU Chi-restraints excluded: chain P residue 303 ILE Chi-restraints excluded: chain P residue 328 ASP Chi-restraints excluded: chain P residue 329 MET Chi-restraints excluded: chain P residue 412 ILE Chi-restraints excluded: chain P residue 420 GLU Chi-restraints excluded: chain P residue 441 THR Chi-restraints excluded: chain P residue 473 LEU Chi-restraints excluded: chain Q residue 6 SER Chi-restraints excluded: chain Q residue 27 LEU Chi-restraints excluded: chain Q residue 77 MET Chi-restraints excluded: chain Q residue 85 VAL Chi-restraints excluded: chain Q residue 133 LEU Chi-restraints excluded: chain R residue 244 MET Chi-restraints excluded: chain R residue 359 THR Chi-restraints excluded: chain R residue 371 GLN Chi-restraints excluded: chain R residue 473 LEU Chi-restraints excluded: chain S residue 5 THR Chi-restraints excluded: chain S residue 6 SER Chi-restraints excluded: chain S residue 27 LEU Chi-restraints excluded: chain S residue 36 LEU Chi-restraints excluded: chain S residue 57 VAL Chi-restraints excluded: chain S residue 74 LEU Chi-restraints excluded: chain S residue 81 VAL Chi-restraints excluded: chain S residue 100 THR Chi-restraints excluded: chain T residue 412 ILE Chi-restraints excluded: chain T residue 441 THR Chi-restraints excluded: chain T residue 473 LEU Chi-restraints excluded: chain U residue 22 GLU Chi-restraints excluded: chain U residue 36 LEU Chi-restraints excluded: chain U residue 43 MET Chi-restraints excluded: chain U residue 95 LEU Chi-restraints excluded: chain U residue 133 LEU Chi-restraints excluded: chain V residue 118 VAL Chi-restraints excluded: chain V residue 136 THR Chi-restraints excluded: chain V residue 235 GLU Chi-restraints excluded: chain V residue 303 ILE Chi-restraints excluded: chain V residue 459 GLU Chi-restraints excluded: chain V residue 473 LEU Chi-restraints excluded: chain W residue 14 ASN Chi-restraints excluded: chain W residue 22 GLU Chi-restraints excluded: chain W residue 27 LEU Chi-restraints excluded: chain W residue 57 VAL Chi-restraints excluded: chain W residue 81 VAL Chi-restraints excluded: chain W residue 95 LEU Chi-restraints excluded: chain X residue 79 THR Chi-restraints excluded: chain X residue 189 MET Chi-restraints excluded: chain X residue 329 MET Chi-restraints excluded: chain X residue 394 LEU Chi-restraints excluded: chain X residue 473 LEU Chi-restraints excluded: chain X residue 484 VAL Chi-restraints excluded: chain Y residue 22 GLU Chi-restraints excluded: chain Y residue 36 LEU Chi-restraints excluded: chain Y residue 67 VAL Chi-restraints excluded: chain Y residue 133 LEU Chi-restraints excluded: chain Z residue 118 VAL Chi-restraints excluded: chain Z residue 136 THR Chi-restraints excluded: chain Z residue 275 SER Chi-restraints excluded: chain Z residue 441 THR Chi-restraints excluded: chain Z residue 473 LEU Chi-restraints excluded: chain a residue 22 GLU Chi-restraints excluded: chain a residue 27 LEU Chi-restraints excluded: chain a residue 57 VAL Chi-restraints excluded: chain a residue 67 VAL Chi-restraints excluded: chain b residue 125 GLU Chi-restraints excluded: chain b residue 132 LYS Chi-restraints excluded: chain b residue 136 THR Chi-restraints excluded: chain b residue 329 MET Chi-restraints excluded: chain b residue 375 GLU Chi-restraints excluded: chain b residue 473 LEU Chi-restraints excluded: chain c residue 6 SER Chi-restraints excluded: chain c residue 43 MET Chi-restraints excluded: chain c residue 74 LEU Chi-restraints excluded: chain c residue 133 LEU Chi-restraints excluded: chain d residue 136 THR Chi-restraints excluded: chain d residue 189 MET Chi-restraints excluded: chain d residue 303 ILE Chi-restraints excluded: chain d residue 322 THR Chi-restraints excluded: chain d residue 331 CYS Chi-restraints excluded: chain d residue 441 THR Chi-restraints excluded: chain d residue 473 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 885 random chunks: chunk 795 optimal weight: 1.9990 chunk 605 optimal weight: 0.5980 chunk 417 optimal weight: 6.9990 chunk 89 optimal weight: 0.6980 chunk 384 optimal weight: 6.9990 chunk 540 optimal weight: 8.9990 chunk 808 optimal weight: 30.0000 chunk 855 optimal weight: 6.9990 chunk 422 optimal weight: 5.9990 chunk 765 optimal weight: 7.9990 chunk 230 optimal weight: 6.9990 overall best weight: 3.2586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 402 HIS ** C 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 426 GLN F 113 GLN J 208 GLN J 402 HIS K 128 GLN L 113 GLN M 35 GLN N 81 GLN ** N 291 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 20 GLN ** P 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 371 GLN Q 20 GLN R 93 GLN R 313 GLN ** R 422 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 468 ASN S 14 ASN T 371 GLN U 20 GLN ** V 468 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 402 HIS ** c 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 313 GLN Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7964 moved from start: 0.2580 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.054 71625 Z= 0.259 Angle : 0.604 8.093 97080 Z= 0.312 Chirality : 0.045 0.223 10590 Planarity : 0.005 0.062 12705 Dihedral : 5.295 47.292 9697 Min Nonbonded Distance : 2.073 Molprobity Statistics. All-atom Clashscore : 11.05 Ramachandran Plot: Outliers : 0.51 % Allowed : 5.72 % Favored : 93.77 % Rotamer: Outliers : 3.48 % Allowed : 12.96 % Favored : 83.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.83 (0.09), residues: 8835 helix: 0.68 (0.09), residues: 3615 sheet: 0.10 (0.18), residues: 870 loop : -1.82 (0.09), residues: 4350 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP L 98 HIS 0.003 0.001 HIS N 190 PHE 0.017 0.002 PHE N 400 TYR 0.015 0.001 TYR D 477 ARG 0.008 0.000 ARG Y 15 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17670 Ramachandran restraints generated. 8835 Oldfield, 0 Emsley, 8835 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17670 Ramachandran restraints generated. 8835 Oldfield, 0 Emsley, 8835 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1706 residues out of total 7410 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 258 poor density : 1448 time to evaluate : 6.166 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 22 GLU cc_start: 0.7968 (OUTLIER) cc_final: 0.7725 (mt-10) REVERT: A 27 LEU cc_start: 0.8238 (OUTLIER) cc_final: 0.7895 (pp) REVERT: A 32 LYS cc_start: 0.8200 (ptmt) cc_final: 0.7915 (ptpp) REVERT: A 43 MET cc_start: 0.8821 (mtm) cc_final: 0.8537 (mtt) REVERT: A 66 ASP cc_start: 0.7924 (p0) cc_final: 0.7684 (p0) REVERT: A 78 LYS cc_start: 0.9099 (mtmt) cc_final: 0.8878 (mtmm) REVERT: B 77 LYS cc_start: 0.8687 (mmmt) cc_final: 0.7935 (mttm) REVERT: B 115 LYS cc_start: 0.8658 (mtmt) cc_final: 0.8312 (mttm) REVERT: B 175 ASP cc_start: 0.8005 (m-30) cc_final: 0.7777 (m-30) REVERT: B 377 ASP cc_start: 0.7281 (m-30) cc_final: 0.6937 (m-30) REVERT: B 432 TYR cc_start: 0.8202 (m-80) cc_final: 0.7793 (m-80) REVERT: B 474 ARG cc_start: 0.7994 (ttt-90) cc_final: 0.6497 (tpp-160) REVERT: B 477 TYR cc_start: 0.8272 (m-10) cc_final: 0.7707 (m-10) REVERT: C 9 LYS cc_start: 0.8975 (mptt) cc_final: 0.8661 (mmtt) REVERT: C 43 MET cc_start: 0.8969 (OUTLIER) cc_final: 0.8595 (mpp) REVERT: C 80 ARG cc_start: 0.7797 (ptm-80) cc_final: 0.6998 (ptm160) REVERT: C 124 GLU cc_start: 0.8376 (mm-30) cc_final: 0.7952 (mp0) REVERT: D 75 ASP cc_start: 0.6975 (m-30) cc_final: 0.6610 (m-30) REVERT: D 86 MET cc_start: 0.8748 (mtp) cc_final: 0.8403 (mtp) REVERT: D 184 LYS cc_start: 0.8460 (mttt) cc_final: 0.8072 (mtpt) REVERT: D 221 THR cc_start: 0.8656 (m) cc_final: 0.8198 (p) REVERT: D 244 MET cc_start: 0.7762 (OUTLIER) cc_final: 0.7349 (ptp) REVERT: D 291 ASN cc_start: 0.8295 (m-40) cc_final: 0.7829 (m-40) REVERT: D 354 LEU cc_start: 0.9068 (OUTLIER) cc_final: 0.8621 (pp) REVERT: D 375 GLU cc_start: 0.5927 (pp20) cc_final: 0.5402 (mp0) REVERT: D 441 THR cc_start: 0.4651 (OUTLIER) cc_final: 0.4360 (p) REVERT: D 477 TYR cc_start: 0.8166 (m-80) cc_final: 0.7762 (m-80) REVERT: E 27 LEU cc_start: 0.8601 (OUTLIER) cc_final: 0.8211 (pp) REVERT: F 77 LYS cc_start: 0.8163 (mmtp) cc_final: 0.7688 (mtpp) REVERT: F 78 LEU cc_start: 0.7679 (mt) cc_final: 0.7378 (mt) REVERT: F 93 GLN cc_start: 0.8010 (tt0) cc_final: 0.7670 (pt0) REVERT: F 111 ASP cc_start: 0.8144 (p0) cc_final: 0.7833 (p0) REVERT: F 244 MET cc_start: 0.7752 (OUTLIER) cc_final: 0.7280 (ptp) REVERT: F 311 GLU cc_start: 0.8194 (pm20) cc_final: 0.7856 (pm20) REVERT: F 432 TYR cc_start: 0.8483 (m-80) cc_final: 0.8242 (m-80) REVERT: F 473 LEU cc_start: 0.8721 (OUTLIER) cc_final: 0.8298 (pp) REVERT: G 49 LYS cc_start: 0.8707 (ttmt) cc_final: 0.8390 (ttpt) REVERT: G 77 MET cc_start: 0.8123 (mtp) cc_final: 0.7771 (mtp) REVERT: G 80 ARG cc_start: 0.7972 (ptm-80) cc_final: 0.7415 (ptm160) REVERT: G 124 GLU cc_start: 0.8397 (mm-30) cc_final: 0.8006 (mp0) REVERT: H 46 ARG cc_start: 0.7641 (mmm160) cc_final: 0.7272 (mtm180) REVERT: H 77 LYS cc_start: 0.8340 (mmtp) cc_final: 0.7884 (mtpp) REVERT: H 311 GLU cc_start: 0.7921 (pm20) cc_final: 0.7688 (pm20) REVERT: H 313 GLN cc_start: 0.8393 (mt0) cc_final: 0.8161 (mt0) REVERT: H 422 GLN cc_start: 0.8327 (tp40) cc_final: 0.8055 (tp40) REVERT: I 27 LEU cc_start: 0.8611 (OUTLIER) cc_final: 0.8293 (pp) REVERT: I 66 ASP cc_start: 0.7677 (p0) cc_final: 0.7383 (p0) REVERT: J 46 ARG cc_start: 0.6088 (OUTLIER) cc_final: 0.5737 (mtt180) REVERT: J 77 LYS cc_start: 0.8069 (mmtp) cc_final: 0.7418 (mttm) REVERT: J 93 GLN cc_start: 0.7720 (tt0) cc_final: 0.7481 (pt0) REVERT: J 111 ASP cc_start: 0.8185 (p0) cc_final: 0.7974 (p0) REVERT: J 128 LYS cc_start: 0.8010 (tttt) cc_final: 0.7702 (tttp) REVERT: J 218 LYS cc_start: 0.8142 (tttt) cc_final: 0.7883 (ttmt) REVERT: J 224 GLU cc_start: 0.6571 (mp0) cc_final: 0.6297 (mp0) REVERT: J 311 GLU cc_start: 0.7941 (pm20) cc_final: 0.7634 (pm20) REVERT: J 416 LYS cc_start: 0.8528 (mmtt) cc_final: 0.6970 (mtmt) REVERT: J 473 LEU cc_start: 0.8381 (OUTLIER) cc_final: 0.7970 (pp) REVERT: K 49 LYS cc_start: 0.8601 (ttmt) cc_final: 0.8353 (ttpt) REVERT: K 80 ARG cc_start: 0.7638 (ptm-80) cc_final: 0.7161 (ptm160) REVERT: K 94 ASN cc_start: 0.8350 (m-40) cc_final: 0.8084 (m-40) REVERT: K 114 ARG cc_start: 0.7863 (mtm110) cc_final: 0.7577 (mtp180) REVERT: L 77 LYS cc_start: 0.8581 (mmtp) cc_final: 0.8138 (mtpp) REVERT: L 420 GLU cc_start: 0.7822 (OUTLIER) cc_final: 0.7439 (mp0) REVERT: L 422 GLN cc_start: 0.8114 (tp-100) cc_final: 0.7534 (tm-30) REVERT: L 429 ILE cc_start: 0.8646 (tp) cc_final: 0.8437 (tp) REVERT: L 474 ARG cc_start: 0.7812 (ttt-90) cc_final: 0.7470 (tmt170) REVERT: M 27 LEU cc_start: 0.8763 (OUTLIER) cc_final: 0.8270 (pp) REVERT: M 40 MET cc_start: 0.8070 (ttm) cc_final: 0.7430 (ttm) REVERT: M 66 ASP cc_start: 0.7812 (p0) cc_final: 0.7589 (p0) REVERT: N 77 LYS cc_start: 0.7973 (mmtp) cc_final: 0.7740 (mttp) REVERT: N 311 GLU cc_start: 0.8151 (pm20) cc_final: 0.7742 (pm20) REVERT: N 394 LEU cc_start: 0.8074 (OUTLIER) cc_final: 0.7862 (mt) REVERT: N 403 TYR cc_start: 0.8186 (OUTLIER) cc_final: 0.7793 (m-10) REVERT: N 432 TYR cc_start: 0.8293 (m-80) cc_final: 0.7981 (m-80) REVERT: N 458 GLU cc_start: 0.7246 (tp30) cc_final: 0.6972 (tp30) REVERT: N 471 PHE cc_start: 0.8765 (m-80) cc_final: 0.8480 (m-80) REVERT: N 472 PHE cc_start: 0.8949 (m-80) cc_final: 0.8580 (m-80) REVERT: N 473 LEU cc_start: 0.8332 (OUTLIER) cc_final: 0.7814 (pp) REVERT: O 15 ARG cc_start: 0.7899 (mtm-85) cc_final: 0.7663 (mtm180) REVERT: O 22 GLU cc_start: 0.8029 (OUTLIER) cc_final: 0.7821 (mt-10) REVERT: O 124 GLU cc_start: 0.7959 (mm-30) cc_final: 0.7612 (tt0) REVERT: P 86 MET cc_start: 0.8855 (mtm) cc_final: 0.8336 (mtp) REVERT: P 151 GLU cc_start: 0.8091 (mm-30) cc_final: 0.7567 (mm-30) REVERT: P 275 SER cc_start: 0.8719 (m) cc_final: 0.8451 (t) REVERT: P 410 ASP cc_start: 0.7512 (m-30) cc_final: 0.6937 (m-30) REVERT: P 422 GLN cc_start: 0.8470 (tp40) cc_final: 0.7918 (tm-30) REVERT: P 426 GLN cc_start: 0.8380 (tp40) cc_final: 0.8092 (tp40) REVERT: P 430 LEU cc_start: 0.8651 (mt) cc_final: 0.8281 (mt) REVERT: Q 11 ILE cc_start: 0.8994 (mm) cc_final: 0.8732 (mm) REVERT: Q 24 ASP cc_start: 0.8009 (p0) cc_final: 0.7682 (p0) REVERT: Q 27 LEU cc_start: 0.8913 (OUTLIER) cc_final: 0.8582 (pp) REVERT: Q 32 LYS cc_start: 0.8268 (ptpt) cc_final: 0.6557 (mmtt) REVERT: Q 87 ASN cc_start: 0.8266 (t0) cc_final: 0.8042 (t0) REVERT: Q 124 GLU cc_start: 0.7958 (mm-30) cc_final: 0.7603 (tt0) REVERT: R 86 MET cc_start: 0.8535 (mtm) cc_final: 0.8321 (mtp) REVERT: R 106 ASN cc_start: 0.8400 (m-40) cc_final: 0.8159 (m-40) REVERT: R 244 MET cc_start: 0.7774 (ptp) cc_final: 0.7074 (ptp) REVERT: R 302 ARG cc_start: 0.8506 (ptp-170) cc_final: 0.8216 (ptp-170) REVERT: R 433 VAL cc_start: 0.7715 (t) cc_final: 0.7363 (m) REVERT: R 473 LEU cc_start: 0.8540 (OUTLIER) cc_final: 0.8130 (pp) REVERT: R 477 TYR cc_start: 0.8470 (m-10) cc_final: 0.8108 (m-10) REVERT: S 32 LYS cc_start: 0.8179 (ptpt) cc_final: 0.7360 (mmtt) REVERT: T 86 MET cc_start: 0.8929 (mtm) cc_final: 0.8576 (mtm) REVERT: T 128 LYS cc_start: 0.8113 (tttt) cc_final: 0.7830 (tttm) REVERT: T 184 LYS cc_start: 0.8206 (mttt) cc_final: 0.7962 (mtpt) REVERT: T 267 GLU cc_start: 0.6563 (tt0) cc_final: 0.5848 (tt0) REVERT: T 274 SER cc_start: 0.8038 (m) cc_final: 0.7833 (m) REVERT: T 311 GLU cc_start: 0.8187 (pm20) cc_final: 0.7906 (pm20) REVERT: T 422 GLN cc_start: 0.8374 (tp40) cc_final: 0.7708 (tm-30) REVERT: T 430 LEU cc_start: 0.8592 (tp) cc_final: 0.8267 (mp) REVERT: T 441 THR cc_start: 0.5317 (OUTLIER) cc_final: 0.5105 (p) REVERT: T 487 ARG cc_start: 0.8000 (mtt-85) cc_final: 0.6071 (ptt90) REVERT: U 27 LEU cc_start: 0.8285 (OUTLIER) cc_final: 0.7959 (pp) REVERT: U 32 LYS cc_start: 0.8521 (ptpt) cc_final: 0.6989 (mmtm) REVERT: U 33 LYS cc_start: 0.7888 (mttm) cc_final: 0.7453 (mppt) REVERT: U 126 ARG cc_start: 0.8162 (ttp80) cc_final: 0.7688 (tmt170) REVERT: U 128 GLN cc_start: 0.7190 (mt0) cc_final: 0.6843 (mm110) REVERT: V 106 ASN cc_start: 0.8479 (m-40) cc_final: 0.8236 (m-40) REVERT: V 128 LYS cc_start: 0.8348 (mptt) cc_final: 0.8015 (mptt) REVERT: V 244 MET cc_start: 0.7386 (OUTLIER) cc_final: 0.6950 (ptp) REVERT: V 262 GLU cc_start: 0.7211 (tp30) cc_final: 0.6518 (tp30) REVERT: V 275 SER cc_start: 0.8761 (m) cc_final: 0.8464 (t) REVERT: V 445 LYS cc_start: 0.7281 (mttm) cc_final: 0.6472 (tttp) REVERT: V 456 VAL cc_start: 0.9185 (t) cc_final: 0.8750 (m) REVERT: V 459 GLU cc_start: 0.7359 (tt0) cc_final: 0.7138 (tp30) REVERT: V 470 LYS cc_start: 0.8971 (mttt) cc_final: 0.8681 (mttm) REVERT: V 487 ARG cc_start: 0.8094 (mtt-85) cc_final: 0.6479 (ptt90) REVERT: W 32 LYS cc_start: 0.8654 (ptpt) cc_final: 0.7603 (mmtt) REVERT: W 77 MET cc_start: 0.8060 (ttm) cc_final: 0.7837 (mtp) REVERT: X 275 SER cc_start: 0.8820 (m) cc_final: 0.8429 (t) REVERT: X 329 MET cc_start: 0.8301 (OUTLIER) cc_final: 0.7792 (ptt) REVERT: X 445 LYS cc_start: 0.7915 (mttm) cc_final: 0.7124 (pttt) REVERT: X 487 ARG cc_start: 0.7948 (mtt-85) cc_final: 0.6629 (mtm180) REVERT: Y 15 ARG cc_start: 0.7805 (mtm-85) cc_final: 0.7537 (mtm-85) REVERT: Y 20 GLN cc_start: 0.8554 (tp-100) cc_final: 0.8331 (tp40) REVERT: Y 32 LYS cc_start: 0.8524 (ptpt) cc_final: 0.7563 (mmmt) REVERT: Y 33 LYS cc_start: 0.5114 (mppt) cc_final: 0.4685 (mmtm) REVERT: Y 40 MET cc_start: 0.8282 (OUTLIER) cc_final: 0.7880 (ttm) REVERT: Y 124 GLU cc_start: 0.8210 (mm-30) cc_final: 0.7697 (mp0) REVERT: Z 106 ASN cc_start: 0.8549 (m-40) cc_final: 0.8324 (m-40) REVERT: Z 108 THR cc_start: 0.9191 (m) cc_final: 0.8646 (p) REVERT: Z 244 MET cc_start: 0.7902 (ptp) cc_final: 0.7451 (ptm) REVERT: Z 262 GLU cc_start: 0.7158 (mm-30) cc_final: 0.6491 (tp30) REVERT: Z 297 TYR cc_start: 0.8874 (m-80) cc_final: 0.7900 (m-80) REVERT: Z 311 GLU cc_start: 0.8003 (pm20) cc_final: 0.7730 (pm20) REVERT: Z 420 GLU cc_start: 0.7073 (tp30) cc_final: 0.6770 (mt-10) REVERT: Z 445 LYS cc_start: 0.7859 (mttm) cc_final: 0.7193 (tttp) REVERT: Z 447 GLN cc_start: 0.8357 (mt0) cc_final: 0.8146 (mt0) REVERT: Z 459 GLU cc_start: 0.7424 (tp30) cc_final: 0.7164 (tp30) REVERT: Z 473 LEU cc_start: 0.8358 (OUTLIER) cc_final: 0.7939 (pp) REVERT: Z 487 ARG cc_start: 0.7972 (mtt-85) cc_final: 0.6032 (ptt180) REVERT: Z 490 SER cc_start: 0.8324 (m) cc_final: 0.8073 (p) REVERT: a 27 LEU cc_start: 0.8829 (OUTLIER) cc_final: 0.8564 (pp) REVERT: a 32 LYS cc_start: 0.8013 (ptpt) cc_final: 0.7202 (mmtt) REVERT: a 71 ASP cc_start: 0.8398 (m-30) cc_final: 0.8023 (m-30) REVERT: b 46 ARG cc_start: 0.7802 (mmm160) cc_final: 0.6819 (mtp180) REVERT: b 128 LYS cc_start: 0.8253 (tttt) cc_final: 0.7946 (ttmm) REVERT: b 182 MET cc_start: 0.8702 (mmm) cc_final: 0.8346 (mmm) REVERT: b 275 SER cc_start: 0.8813 (m) cc_final: 0.8442 (t) REVERT: b 311 GLU cc_start: 0.7993 (pm20) cc_final: 0.7642 (pm20) REVERT: b 422 GLN cc_start: 0.8630 (tp40) cc_final: 0.8192 (tp40) REVERT: b 430 LEU cc_start: 0.8862 (mt) cc_final: 0.8589 (mp) REVERT: b 445 LYS cc_start: 0.8069 (mttm) cc_final: 0.6783 (pttt) REVERT: b 470 LYS cc_start: 0.8697 (mttt) cc_final: 0.8276 (mttp) REVERT: b 487 ARG cc_start: 0.7857 (mtt-85) cc_final: 0.6279 (ptt90) REVERT: b 491 LYS cc_start: 0.7593 (tttt) cc_final: 0.7032 (mtmt) REVERT: c 32 LYS cc_start: 0.8230 (ptpt) cc_final: 0.6975 (mmtm) REVERT: c 33 LYS cc_start: 0.6247 (mmtt) cc_final: 0.4759 (mmtm) REVERT: c 64 GLU cc_start: 0.7873 (tt0) cc_final: 0.7529 (tt0) REVERT: c 124 GLU cc_start: 0.7987 (mm-30) cc_final: 0.7581 (mp0) REVERT: c 126 ARG cc_start: 0.8172 (ttt-90) cc_final: 0.7815 (ttt-90) REVERT: c 133 LEU cc_start: 0.7977 (OUTLIER) cc_final: 0.7691 (tp) REVERT: d 75 ASP cc_start: 0.6234 (m-30) cc_final: 0.5887 (m-30) REVERT: d 106 ASN cc_start: 0.8426 (m-40) cc_final: 0.8201 (m-40) REVERT: d 108 THR cc_start: 0.8520 (m) cc_final: 0.8281 (p) REVERT: d 175 ASP cc_start: 0.7808 (m-30) cc_final: 0.7580 (m-30) REVERT: d 184 LYS cc_start: 0.8032 (mttt) cc_final: 0.7621 (mtpt) REVERT: d 218 LYS cc_start: 0.8217 (tttt) cc_final: 0.7803 (ttmt) REVERT: d 221 THR cc_start: 0.8733 (m) cc_final: 0.8331 (p) REVERT: d 244 MET cc_start: 0.8111 (OUTLIER) cc_final: 0.7454 (ptp) REVERT: d 267 GLU cc_start: 0.7967 (OUTLIER) cc_final: 0.7748 (tp30) REVERT: d 297 TYR cc_start: 0.8931 (m-80) cc_final: 0.8471 (m-80) REVERT: d 378 ASP cc_start: 0.7958 (t0) cc_final: 0.7756 (t0) REVERT: d 423 ARG cc_start: 0.7473 (ttm110) cc_final: 0.6966 (ttm110) REVERT: d 445 LYS cc_start: 0.7602 (mttm) cc_final: 0.6686 (tttp) REVERT: d 473 LEU cc_start: 0.8630 (OUTLIER) cc_final: 0.8291 (pp) outliers start: 258 outliers final: 147 residues processed: 1594 average time/residue: 0.6710 time to fit residues: 1811.2122 Evaluate side-chains 1556 residues out of total 7410 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 178 poor density : 1378 time to evaluate : 6.148 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 22 GLU Chi-restraints excluded: chain A residue 27 LEU Chi-restraints excluded: chain A residue 67 VAL Chi-restraints excluded: chain A residue 95 LEU Chi-restraints excluded: chain A residue 129 LEU Chi-restraints excluded: chain B residue 95 GLU Chi-restraints excluded: chain B residue 137 THR Chi-restraints excluded: chain B residue 251 LEU Chi-restraints excluded: chain B residue 260 VAL Chi-restraints excluded: chain B residue 274 SER Chi-restraints excluded: chain B residue 473 LEU Chi-restraints excluded: chain C residue 22 GLU Chi-restraints excluded: chain C residue 27 LEU Chi-restraints excluded: chain C residue 43 MET Chi-restraints excluded: chain C residue 57 VAL Chi-restraints excluded: chain D residue 112 GLU Chi-restraints excluded: chain D residue 137 THR Chi-restraints excluded: chain D residue 160 TYR Chi-restraints excluded: chain D residue 204 MET Chi-restraints excluded: chain D residue 244 MET Chi-restraints excluded: chain D residue 260 VAL Chi-restraints excluded: chain D residue 308 SER Chi-restraints excluded: chain D residue 322 THR Chi-restraints excluded: chain D residue 329 MET Chi-restraints excluded: chain D residue 354 LEU Chi-restraints excluded: chain D residue 412 ILE Chi-restraints excluded: chain D residue 441 THR Chi-restraints excluded: chain D residue 473 LEU Chi-restraints excluded: chain E residue 27 LEU Chi-restraints excluded: chain E residue 64 GLU Chi-restraints excluded: chain E residue 67 VAL Chi-restraints excluded: chain E residue 81 VAL Chi-restraints excluded: chain E residue 123 LEU Chi-restraints excluded: chain E residue 133 LEU Chi-restraints excluded: chain F residue 95 GLU Chi-restraints excluded: chain F residue 244 MET Chi-restraints excluded: chain F residue 260 VAL Chi-restraints excluded: chain F residue 308 SER Chi-restraints excluded: chain F residue 329 MET Chi-restraints excluded: chain F residue 403 TYR Chi-restraints excluded: chain F residue 441 THR Chi-restraints excluded: chain F residue 473 LEU Chi-restraints excluded: chain G residue 36 LEU Chi-restraints excluded: chain G residue 57 VAL Chi-restraints excluded: chain G residue 81 VAL Chi-restraints excluded: chain H residue 132 LYS Chi-restraints excluded: chain H residue 137 THR Chi-restraints excluded: chain H residue 189 MET Chi-restraints excluded: chain H residue 251 LEU Chi-restraints excluded: chain H residue 412 ILE Chi-restraints excluded: chain H residue 473 LEU Chi-restraints excluded: chain I residue 27 LEU Chi-restraints excluded: chain I residue 40 MET Chi-restraints excluded: chain I residue 67 VAL Chi-restraints excluded: chain I residue 74 LEU Chi-restraints excluded: chain I residue 133 LEU Chi-restraints excluded: chain J residue 46 ARG Chi-restraints excluded: chain J residue 137 THR Chi-restraints excluded: chain J residue 274 SER Chi-restraints excluded: chain J residue 308 SER Chi-restraints excluded: chain J residue 331 CYS Chi-restraints excluded: chain J residue 412 ILE Chi-restraints excluded: chain J residue 441 THR Chi-restraints excluded: chain J residue 473 LEU Chi-restraints excluded: chain K residue 4 THR Chi-restraints excluded: chain K residue 14 ASN Chi-restraints excluded: chain K residue 22 GLU Chi-restraints excluded: chain K residue 27 LEU Chi-restraints excluded: chain K residue 57 VAL Chi-restraints excluded: chain K residue 81 VAL Chi-restraints excluded: chain L residue 137 THR Chi-restraints excluded: chain L residue 209 GLU Chi-restraints excluded: chain L residue 260 VAL Chi-restraints excluded: chain L residue 302 ARG Chi-restraints excluded: chain L residue 322 THR Chi-restraints excluded: chain L residue 412 ILE Chi-restraints excluded: chain L residue 420 GLU Chi-restraints excluded: chain L residue 430 LEU Chi-restraints excluded: chain L residue 441 THR Chi-restraints excluded: chain L residue 473 LEU Chi-restraints excluded: chain M residue 27 LEU Chi-restraints excluded: chain M residue 74 LEU Chi-restraints excluded: chain M residue 133 LEU Chi-restraints excluded: chain N residue 137 THR Chi-restraints excluded: chain N residue 308 SER Chi-restraints excluded: chain N residue 354 LEU Chi-restraints excluded: chain N residue 394 LEU Chi-restraints excluded: chain N residue 403 TYR Chi-restraints excluded: chain N residue 412 ILE Chi-restraints excluded: chain N residue 441 THR Chi-restraints excluded: chain N residue 473 LEU Chi-restraints excluded: chain O residue 20 GLN Chi-restraints excluded: chain O residue 22 GLU Chi-restraints excluded: chain O residue 27 LEU Chi-restraints excluded: chain O residue 57 VAL Chi-restraints excluded: chain O residue 74 LEU Chi-restraints excluded: chain O residue 81 VAL Chi-restraints excluded: chain P residue 137 THR Chi-restraints excluded: chain P residue 308 SER Chi-restraints excluded: chain P residue 412 ILE Chi-restraints excluded: chain P residue 420 GLU Chi-restraints excluded: chain P residue 441 THR Chi-restraints excluded: chain P residue 473 LEU Chi-restraints excluded: chain Q residue 27 LEU Chi-restraints excluded: chain Q residue 77 MET Chi-restraints excluded: chain Q residue 133 LEU Chi-restraints excluded: chain R residue 137 THR Chi-restraints excluded: chain R residue 371 GLN Chi-restraints excluded: chain R residue 441 THR Chi-restraints excluded: chain R residue 473 LEU Chi-restraints excluded: chain S residue 5 THR Chi-restraints excluded: chain S residue 14 ASN Chi-restraints excluded: chain S residue 27 LEU Chi-restraints excluded: chain S residue 57 VAL Chi-restraints excluded: chain S residue 74 LEU Chi-restraints excluded: chain S residue 81 VAL Chi-restraints excluded: chain S residue 95 LEU Chi-restraints excluded: chain S residue 100 THR Chi-restraints excluded: chain T residue 137 THR Chi-restraints excluded: chain T residue 394 LEU Chi-restraints excluded: chain T residue 403 TYR Chi-restraints excluded: chain T residue 412 ILE Chi-restraints excluded: chain T residue 441 THR Chi-restraints excluded: chain T residue 473 LEU Chi-restraints excluded: chain U residue 27 LEU Chi-restraints excluded: chain U residue 95 LEU Chi-restraints excluded: chain U residue 133 LEU Chi-restraints excluded: chain V residue 62 ASP Chi-restraints excluded: chain V residue 235 GLU Chi-restraints excluded: chain V residue 244 MET Chi-restraints excluded: chain V residue 303 ILE Chi-restraints excluded: chain V residue 329 MET Chi-restraints excluded: chain V residue 375 GLU Chi-restraints excluded: chain V residue 430 LEU Chi-restraints excluded: chain V residue 441 THR Chi-restraints excluded: chain V residue 473 LEU Chi-restraints excluded: chain W residue 22 GLU Chi-restraints excluded: chain W residue 27 LEU Chi-restraints excluded: chain W residue 57 VAL Chi-restraints excluded: chain W residue 59 ASP Chi-restraints excluded: chain W residue 81 VAL Chi-restraints excluded: chain X residue 79 THR Chi-restraints excluded: chain X residue 136 THR Chi-restraints excluded: chain X residue 137 THR Chi-restraints excluded: chain X residue 189 MET Chi-restraints excluded: chain X residue 329 MET Chi-restraints excluded: chain X residue 351 MET Chi-restraints excluded: chain X residue 394 LEU Chi-restraints excluded: chain X residue 473 LEU Chi-restraints excluded: chain X residue 484 VAL Chi-restraints excluded: chain Y residue 22 GLU Chi-restraints excluded: chain Y residue 40 MET Chi-restraints excluded: chain Y residue 95 LEU Chi-restraints excluded: chain Y residue 133 LEU Chi-restraints excluded: chain Z residue 137 THR Chi-restraints excluded: chain Z residue 235 GLU Chi-restraints excluded: chain Z residue 441 THR Chi-restraints excluded: chain Z residue 473 LEU Chi-restraints excluded: chain a residue 22 GLU Chi-restraints excluded: chain a residue 27 LEU Chi-restraints excluded: chain a residue 57 VAL Chi-restraints excluded: chain b residue 125 GLU Chi-restraints excluded: chain b residue 132 LYS Chi-restraints excluded: chain b residue 136 THR Chi-restraints excluded: chain b residue 137 THR Chi-restraints excluded: chain b residue 302 ARG Chi-restraints excluded: chain b residue 412 ILE Chi-restraints excluded: chain b residue 473 LEU Chi-restraints excluded: chain c residue 74 LEU Chi-restraints excluded: chain c residue 129 LEU Chi-restraints excluded: chain c residue 133 LEU Chi-restraints excluded: chain d residue 137 THR Chi-restraints excluded: chain d residue 189 MET Chi-restraints excluded: chain d residue 244 MET Chi-restraints excluded: chain d residue 267 GLU Chi-restraints excluded: chain d residue 335 ILE Chi-restraints excluded: chain d residue 441 THR Chi-restraints excluded: chain d residue 473 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 885 random chunks: chunk 712 optimal weight: 5.9990 chunk 485 optimal weight: 3.9990 chunk 12 optimal weight: 6.9990 chunk 636 optimal weight: 9.9990 chunk 352 optimal weight: 9.9990 chunk 729 optimal weight: 7.9990 chunk 591 optimal weight: 0.5980 chunk 1 optimal weight: 2.9990 chunk 436 optimal weight: 6.9990 chunk 767 optimal weight: 0.9990 chunk 215 optimal weight: 8.9990 overall best weight: 2.9188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 14 ASN ** C 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 402 HIS ** G 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 208 GLN K 128 GLN M 35 GLN ** N 291 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 422 GLN ** P 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 422 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 20 GLN ** R 422 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 14 ASN T 402 HIS V 212 ASN ** V 468 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7960 moved from start: 0.2748 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 71625 Z= 0.241 Angle : 0.588 8.242 97080 Z= 0.302 Chirality : 0.044 0.230 10590 Planarity : 0.005 0.049 12705 Dihedral : 5.146 45.583 9691 Min Nonbonded Distance : 2.079 Molprobity Statistics. All-atom Clashscore : 11.02 Ramachandran Plot: Outliers : 0.51 % Allowed : 6.07 % Favored : 93.42 % Rotamer: Outliers : 3.39 % Allowed : 14.05 % Favored : 82.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.59 (0.09), residues: 8835 helix: 0.95 (0.09), residues: 3570 sheet: 0.23 (0.18), residues: 870 loop : -1.73 (0.09), residues: 4395 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP d 424 HIS 0.003 0.001 HIS N 102 PHE 0.019 0.002 PHE W 83 TYR 0.012 0.001 TYR D 477 ARG 0.009 0.000 ARG c 114 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17670 Ramachandran restraints generated. 8835 Oldfield, 0 Emsley, 8835 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17670 Ramachandran restraints generated. 8835 Oldfield, 0 Emsley, 8835 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1674 residues out of total 7410 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 251 poor density : 1423 time to evaluate : 6.135 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 22 GLU cc_start: 0.7859 (OUTLIER) cc_final: 0.7600 (mt-10) REVERT: A 27 LEU cc_start: 0.8193 (OUTLIER) cc_final: 0.7836 (pp) REVERT: A 32 LYS cc_start: 0.8186 (ptmt) cc_final: 0.7879 (ptpp) REVERT: A 43 MET cc_start: 0.8864 (mtm) cc_final: 0.8580 (mtt) REVERT: A 66 ASP cc_start: 0.7954 (p0) cc_final: 0.7713 (p0) REVERT: A 124 GLU cc_start: 0.8656 (mm-30) cc_final: 0.8446 (mp0) REVERT: B 77 LYS cc_start: 0.8599 (mmmt) cc_final: 0.8022 (mttm) REVERT: B 115 LYS cc_start: 0.8676 (mtmt) cc_final: 0.8315 (mttm) REVERT: B 175 ASP cc_start: 0.8006 (m-30) cc_final: 0.7753 (m-30) REVERT: B 342 GLU cc_start: 0.8343 (tm-30) cc_final: 0.8131 (tm-30) REVERT: B 377 ASP cc_start: 0.7304 (m-30) cc_final: 0.6967 (m-30) REVERT: B 432 TYR cc_start: 0.8201 (m-80) cc_final: 0.7720 (m-80) REVERT: B 474 ARG cc_start: 0.7996 (ttt-90) cc_final: 0.6485 (tpp-160) REVERT: B 477 TYR cc_start: 0.8285 (m-10) cc_final: 0.7753 (m-10) REVERT: C 43 MET cc_start: 0.8986 (mtp) cc_final: 0.8605 (mpp) REVERT: C 80 ARG cc_start: 0.7796 (ptm-80) cc_final: 0.7256 (ptm160) REVERT: D 75 ASP cc_start: 0.6940 (m-30) cc_final: 0.6648 (m-30) REVERT: D 86 MET cc_start: 0.8728 (mtp) cc_final: 0.8450 (mtp) REVERT: D 184 LYS cc_start: 0.8315 (mttt) cc_final: 0.8034 (mtpt) REVERT: D 202 MET cc_start: 0.8517 (mmt) cc_final: 0.7861 (mmt) REVERT: D 204 MET cc_start: 0.8899 (OUTLIER) cc_final: 0.8601 (mtm) REVERT: D 221 THR cc_start: 0.8606 (m) cc_final: 0.8144 (p) REVERT: D 244 MET cc_start: 0.7703 (OUTLIER) cc_final: 0.7278 (ptp) REVERT: D 291 ASN cc_start: 0.8310 (m-40) cc_final: 0.7835 (m-40) REVERT: D 354 LEU cc_start: 0.9062 (OUTLIER) cc_final: 0.8618 (pp) REVERT: D 375 GLU cc_start: 0.5982 (pp20) cc_final: 0.5199 (mp0) REVERT: D 422 GLN cc_start: 0.8071 (tp40) cc_final: 0.7691 (tp40) REVERT: D 441 THR cc_start: 0.4566 (OUTLIER) cc_final: 0.4313 (p) REVERT: D 477 TYR cc_start: 0.8341 (m-80) cc_final: 0.7807 (m-80) REVERT: E 27 LEU cc_start: 0.8476 (OUTLIER) cc_final: 0.8050 (pp) REVERT: F 77 LYS cc_start: 0.8151 (mmtp) cc_final: 0.7697 (mtpp) REVERT: F 78 LEU cc_start: 0.7669 (mt) cc_final: 0.7365 (mt) REVERT: F 93 GLN cc_start: 0.8033 (tt0) cc_final: 0.7754 (pt0) REVERT: F 111 ASP cc_start: 0.8191 (p0) cc_final: 0.7877 (p0) REVERT: F 244 MET cc_start: 0.7777 (OUTLIER) cc_final: 0.7102 (ptp) REVERT: F 311 GLU cc_start: 0.8133 (pm20) cc_final: 0.7813 (pm20) REVERT: F 432 TYR cc_start: 0.8466 (m-80) cc_final: 0.8244 (m-80) REVERT: F 473 LEU cc_start: 0.8725 (OUTLIER) cc_final: 0.8311 (pp) REVERT: G 14 ASN cc_start: 0.7749 (OUTLIER) cc_final: 0.7236 (t0) REVERT: G 49 LYS cc_start: 0.8695 (ttmt) cc_final: 0.8398 (ttpt) REVERT: G 77 MET cc_start: 0.8092 (mtp) cc_final: 0.7785 (mtp) REVERT: G 80 ARG cc_start: 0.7998 (ptm-80) cc_final: 0.7394 (ptm160) REVERT: H 46 ARG cc_start: 0.7713 (mmm160) cc_final: 0.7386 (mtp180) REVERT: H 77 LYS cc_start: 0.8328 (mmtp) cc_final: 0.7883 (mtpp) REVERT: H 313 GLN cc_start: 0.8397 (mt0) cc_final: 0.8170 (mt0) REVERT: H 422 GLN cc_start: 0.8306 (tp40) cc_final: 0.8015 (tp40) REVERT: I 27 LEU cc_start: 0.8550 (OUTLIER) cc_final: 0.8242 (pp) REVERT: I 36 LEU cc_start: 0.8963 (tp) cc_final: 0.8717 (tp) REVERT: I 40 MET cc_start: 0.8370 (OUTLIER) cc_final: 0.7903 (ttm) REVERT: I 66 ASP cc_start: 0.7692 (p0) cc_final: 0.7404 (p0) REVERT: J 46 ARG cc_start: 0.6192 (OUTLIER) cc_final: 0.5981 (mtt180) REVERT: J 77 LYS cc_start: 0.8057 (mmtp) cc_final: 0.7386 (mttm) REVERT: J 93 GLN cc_start: 0.7712 (tt0) cc_final: 0.7483 (pt0) REVERT: J 128 LYS cc_start: 0.8007 (tttt) cc_final: 0.7700 (tttp) REVERT: J 218 LYS cc_start: 0.8175 (tttt) cc_final: 0.7920 (ttmt) REVERT: J 224 GLU cc_start: 0.6513 (mp0) cc_final: 0.6152 (mp0) REVERT: J 311 GLU cc_start: 0.7861 (pm20) cc_final: 0.7637 (pm20) REVERT: J 416 LYS cc_start: 0.8605 (mmtt) cc_final: 0.6855 (mtmt) REVERT: J 473 LEU cc_start: 0.8392 (OUTLIER) cc_final: 0.8007 (pp) REVERT: K 49 LYS cc_start: 0.8613 (ttmt) cc_final: 0.8352 (ttpt) REVERT: K 80 ARG cc_start: 0.7622 (ptm-80) cc_final: 0.7155 (ptm160) REVERT: K 114 ARG cc_start: 0.7838 (mtm110) cc_final: 0.7570 (mtp180) REVERT: L 77 LYS cc_start: 0.8581 (mmtp) cc_final: 0.8160 (mtpp) REVERT: L 420 GLU cc_start: 0.7766 (OUTLIER) cc_final: 0.7508 (mp0) REVERT: L 422 GLN cc_start: 0.8125 (tp-100) cc_final: 0.7534 (tm-30) REVERT: L 429 ILE cc_start: 0.8665 (tp) cc_final: 0.8460 (tp) REVERT: L 474 ARG cc_start: 0.7825 (ttt-90) cc_final: 0.7499 (tmt170) REVERT: L 491 LYS cc_start: 0.7806 (tttt) cc_final: 0.7463 (tttt) REVERT: M 27 LEU cc_start: 0.8620 (OUTLIER) cc_final: 0.8130 (pp) REVERT: M 40 MET cc_start: 0.8133 (ttm) cc_final: 0.7511 (ttm) REVERT: M 66 ASP cc_start: 0.7772 (p0) cc_final: 0.7544 (p0) REVERT: M 124 GLU cc_start: 0.8377 (mm-30) cc_final: 0.8080 (mp0) REVERT: N 77 LYS cc_start: 0.7972 (mmtp) cc_final: 0.7756 (mttp) REVERT: N 311 GLU cc_start: 0.8150 (pm20) cc_final: 0.7776 (pm20) REVERT: N 403 TYR cc_start: 0.8208 (OUTLIER) cc_final: 0.7759 (m-10) REVERT: N 432 TYR cc_start: 0.8274 (m-80) cc_final: 0.7971 (m-80) REVERT: N 458 GLU cc_start: 0.7238 (tp30) cc_final: 0.6955 (tp30) REVERT: N 471 PHE cc_start: 0.8761 (m-80) cc_final: 0.8482 (m-80) REVERT: N 472 PHE cc_start: 0.8938 (m-80) cc_final: 0.8565 (m-80) REVERT: N 473 LEU cc_start: 0.8229 (OUTLIER) cc_final: 0.7727 (pp) REVERT: O 15 ARG cc_start: 0.7941 (mtm-85) cc_final: 0.7686 (mtm180) REVERT: O 124 GLU cc_start: 0.7866 (mm-30) cc_final: 0.7519 (tt0) REVERT: P 86 MET cc_start: 0.8852 (mtm) cc_final: 0.8330 (mtp) REVERT: P 151 GLU cc_start: 0.8054 (mm-30) cc_final: 0.7521 (mm-30) REVERT: P 275 SER cc_start: 0.8704 (m) cc_final: 0.8441 (t) REVERT: P 422 GLN cc_start: 0.8457 (tp40) cc_final: 0.7967 (tm-30) REVERT: P 426 GLN cc_start: 0.8365 (tp40) cc_final: 0.7893 (tp40) REVERT: P 430 LEU cc_start: 0.8651 (mt) cc_final: 0.8280 (mt) REVERT: Q 24 ASP cc_start: 0.8020 (p0) cc_final: 0.7790 (p0) REVERT: Q 27 LEU cc_start: 0.8920 (OUTLIER) cc_final: 0.8576 (pp) REVERT: Q 32 LYS cc_start: 0.8281 (ptpt) cc_final: 0.6562 (mmtt) REVERT: Q 87 ASN cc_start: 0.8244 (t0) cc_final: 0.8032 (t0) REVERT: Q 124 GLU cc_start: 0.7898 (mm-30) cc_final: 0.7590 (tt0) REVERT: R 106 ASN cc_start: 0.8404 (m-40) cc_final: 0.8160 (m-40) REVERT: R 244 MET cc_start: 0.7613 (OUTLIER) cc_final: 0.7024 (ptp) REVERT: R 302 ARG cc_start: 0.8480 (OUTLIER) cc_final: 0.8197 (ptp-170) REVERT: R 351 MET cc_start: 0.8801 (mtp) cc_final: 0.8551 (mtp) REVERT: R 433 VAL cc_start: 0.7715 (t) cc_final: 0.7376 (m) REVERT: R 473 LEU cc_start: 0.8530 (OUTLIER) cc_final: 0.8160 (pp) REVERT: R 477 TYR cc_start: 0.8480 (m-10) cc_final: 0.8086 (m-10) REVERT: S 32 LYS cc_start: 0.8270 (ptpt) cc_final: 0.7468 (mmtt) REVERT: T 86 MET cc_start: 0.8970 (mtm) cc_final: 0.8626 (mtm) REVERT: T 128 LYS cc_start: 0.8109 (tttt) cc_final: 0.7820 (tttm) REVERT: T 184 LYS cc_start: 0.8245 (mttt) cc_final: 0.7971 (mtpt) REVERT: T 267 GLU cc_start: 0.6555 (tt0) cc_final: 0.5948 (tt0) REVERT: T 274 SER cc_start: 0.7946 (m) cc_final: 0.7722 (m) REVERT: T 302 ARG cc_start: 0.8376 (OUTLIER) cc_final: 0.7655 (ptp-170) REVERT: T 311 GLU cc_start: 0.8112 (pm20) cc_final: 0.7750 (pt0) REVERT: T 422 GLN cc_start: 0.8366 (tp40) cc_final: 0.7698 (tm-30) REVERT: T 430 LEU cc_start: 0.8571 (OUTLIER) cc_final: 0.8275 (mp) REVERT: T 441 THR cc_start: 0.5421 (OUTLIER) cc_final: 0.5010 (p) REVERT: T 487 ARG cc_start: 0.8026 (mtt-85) cc_final: 0.6055 (ptt90) REVERT: U 32 LYS cc_start: 0.8497 (ptpt) cc_final: 0.7006 (mmtm) REVERT: U 33 LYS cc_start: 0.7892 (mttm) cc_final: 0.7423 (mppt) REVERT: U 126 ARG cc_start: 0.8161 (OUTLIER) cc_final: 0.7638 (tmt170) REVERT: U 128 GLN cc_start: 0.7194 (mt0) cc_final: 0.6837 (mm110) REVERT: V 106 ASN cc_start: 0.8482 (m-40) cc_final: 0.8244 (m-40) REVERT: V 128 LYS cc_start: 0.8378 (mptt) cc_final: 0.8087 (mmtm) REVERT: V 244 MET cc_start: 0.7366 (OUTLIER) cc_final: 0.7147 (ptm) REVERT: V 275 SER cc_start: 0.8768 (m) cc_final: 0.8480 (t) REVERT: V 357 LYS cc_start: 0.8347 (tptm) cc_final: 0.7599 (pttt) REVERT: V 445 LYS cc_start: 0.7234 (mttm) cc_final: 0.6459 (tttp) REVERT: V 456 VAL cc_start: 0.9134 (t) cc_final: 0.8744 (m) REVERT: V 459 GLU cc_start: 0.7352 (tt0) cc_final: 0.7112 (tp30) REVERT: V 470 LYS cc_start: 0.8949 (mttt) cc_final: 0.8710 (mttm) REVERT: V 473 LEU cc_start: 0.8504 (OUTLIER) cc_final: 0.8170 (pp) REVERT: V 487 ARG cc_start: 0.8104 (mtt-85) cc_final: 0.6474 (ptt90) REVERT: W 32 LYS cc_start: 0.8799 (ptpt) cc_final: 0.7789 (mmtt) REVERT: W 77 MET cc_start: 0.8069 (ttm) cc_final: 0.7828 (mtp) REVERT: X 209 GLU cc_start: 0.8732 (mp0) cc_final: 0.8511 (mp0) REVERT: X 275 SER cc_start: 0.8785 (m) cc_final: 0.8424 (t) REVERT: X 422 GLN cc_start: 0.8456 (tm-30) cc_final: 0.8130 (tm-30) REVERT: X 445 LYS cc_start: 0.7891 (mttm) cc_final: 0.7079 (pttt) REVERT: X 487 ARG cc_start: 0.7965 (mtt-85) cc_final: 0.6633 (mtm180) REVERT: Y 15 ARG cc_start: 0.7851 (mtm-85) cc_final: 0.7619 (mtm-85) REVERT: Y 20 GLN cc_start: 0.8522 (tp-100) cc_final: 0.8280 (tp40) REVERT: Y 32 LYS cc_start: 0.8538 (ptpt) cc_final: 0.7585 (mmmt) REVERT: Y 40 MET cc_start: 0.8244 (OUTLIER) cc_final: 0.7886 (ttm) REVERT: Y 124 GLU cc_start: 0.8063 (mm-30) cc_final: 0.7488 (mp0) REVERT: Z 106 ASN cc_start: 0.8544 (m-40) cc_final: 0.8320 (m-40) REVERT: Z 244 MET cc_start: 0.8096 (ptp) cc_final: 0.7739 (ptm) REVERT: Z 262 GLU cc_start: 0.7226 (mm-30) cc_final: 0.6527 (tp30) REVERT: Z 297 TYR cc_start: 0.8865 (m-80) cc_final: 0.7962 (m-80) REVERT: Z 311 GLU cc_start: 0.8069 (pm20) cc_final: 0.7855 (pm20) REVERT: Z 420 GLU cc_start: 0.7122 (tp30) cc_final: 0.6715 (mt-10) REVERT: Z 445 LYS cc_start: 0.7749 (mttm) cc_final: 0.7252 (tttp) REVERT: Z 459 GLU cc_start: 0.7410 (tp30) cc_final: 0.7140 (tp30) REVERT: Z 473 LEU cc_start: 0.8301 (OUTLIER) cc_final: 0.7920 (pp) REVERT: Z 490 SER cc_start: 0.8365 (m) cc_final: 0.8137 (p) REVERT: a 32 LYS cc_start: 0.8081 (ptpt) cc_final: 0.7284 (mmtt) REVERT: a 71 ASP cc_start: 0.8390 (m-30) cc_final: 0.8013 (m-30) REVERT: a 133 LEU cc_start: 0.7645 (pp) cc_final: 0.7380 (tp) REVERT: b 46 ARG cc_start: 0.7664 (mmm160) cc_final: 0.6772 (mtp180) REVERT: b 128 LYS cc_start: 0.8121 (tttt) cc_final: 0.7795 (ttmm) REVERT: b 244 MET cc_start: 0.7927 (ptp) cc_final: 0.7696 (ptm) REVERT: b 275 SER cc_start: 0.8780 (m) cc_final: 0.8452 (t) REVERT: b 311 GLU cc_start: 0.7973 (pm20) cc_final: 0.7627 (pm20) REVERT: b 422 GLN cc_start: 0.8590 (tp40) cc_final: 0.8285 (tp40) REVERT: b 430 LEU cc_start: 0.8859 (mt) cc_final: 0.8586 (mp) REVERT: b 445 LYS cc_start: 0.8064 (mttm) cc_final: 0.6789 (pttt) REVERT: b 470 LYS cc_start: 0.8708 (mttt) cc_final: 0.8356 (mttp) REVERT: b 487 ARG cc_start: 0.7864 (mtt-85) cc_final: 0.6236 (ptt90) REVERT: b 491 LYS cc_start: 0.7576 (tttt) cc_final: 0.7024 (mtmt) REVERT: c 32 LYS cc_start: 0.8269 (ptpt) cc_final: 0.7062 (mmtm) REVERT: c 33 LYS cc_start: 0.5942 (mmtt) cc_final: 0.4562 (mmtm) REVERT: c 64 GLU cc_start: 0.7896 (tt0) cc_final: 0.7527 (tt0) REVERT: d 75 ASP cc_start: 0.6234 (m-30) cc_final: 0.5852 (m-30) REVERT: d 106 ASN cc_start: 0.8423 (m-40) cc_final: 0.8194 (m-40) REVERT: d 175 ASP cc_start: 0.7781 (m-30) cc_final: 0.7550 (m-30) REVERT: d 184 LYS cc_start: 0.8036 (mttt) cc_final: 0.7615 (mtpt) REVERT: d 218 LYS cc_start: 0.8221 (tttt) cc_final: 0.7765 (ttmt) REVERT: d 221 THR cc_start: 0.8713 (m) cc_final: 0.8318 (p) REVERT: d 244 MET cc_start: 0.8096 (OUTLIER) cc_final: 0.7460 (ptp) REVERT: d 297 TYR cc_start: 0.8925 (m-80) cc_final: 0.8447 (m-80) REVERT: d 378 ASP cc_start: 0.7949 (t0) cc_final: 0.7739 (t0) REVERT: d 422 GLN cc_start: 0.8590 (tm-30) cc_final: 0.7922 (tm-30) REVERT: d 423 ARG cc_start: 0.7510 (ttm110) cc_final: 0.6935 (ttm110) REVERT: d 445 LYS cc_start: 0.7469 (mttm) cc_final: 0.6676 (tttp) REVERT: d 473 LEU cc_start: 0.8591 (OUTLIER) cc_final: 0.8251 (pp) outliers start: 251 outliers final: 164 residues processed: 1566 average time/residue: 0.7115 time to fit residues: 1906.8715 Evaluate side-chains 1566 residues out of total 7410 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 196 poor density : 1370 time to evaluate : 6.178 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 22 GLU Chi-restraints excluded: chain A residue 27 LEU Chi-restraints excluded: chain A residue 67 VAL Chi-restraints excluded: chain A residue 85 VAL Chi-restraints excluded: chain A residue 129 LEU Chi-restraints excluded: chain B residue 95 GLU Chi-restraints excluded: chain B residue 137 THR Chi-restraints excluded: chain B residue 251 LEU Chi-restraints excluded: chain B residue 274 SER Chi-restraints excluded: chain B residue 331 CYS Chi-restraints excluded: chain B residue 473 LEU Chi-restraints excluded: chain C residue 22 GLU Chi-restraints excluded: chain C residue 27 LEU Chi-restraints excluded: chain C residue 57 VAL Chi-restraints excluded: chain C residue 95 LEU Chi-restraints excluded: chain D residue 95 GLU Chi-restraints excluded: chain D residue 137 THR Chi-restraints excluded: chain D residue 204 MET Chi-restraints excluded: chain D residue 244 MET Chi-restraints excluded: chain D residue 275 SER Chi-restraints excluded: chain D residue 308 SER Chi-restraints excluded: chain D residue 322 THR Chi-restraints excluded: chain D residue 331 CYS Chi-restraints excluded: chain D residue 354 LEU Chi-restraints excluded: chain D residue 412 ILE Chi-restraints excluded: chain D residue 434 ASP Chi-restraints excluded: chain D residue 441 THR Chi-restraints excluded: chain D residue 473 LEU Chi-restraints excluded: chain E residue 22 GLU Chi-restraints excluded: chain E residue 27 LEU Chi-restraints excluded: chain E residue 64 GLU Chi-restraints excluded: chain E residue 67 VAL Chi-restraints excluded: chain E residue 81 VAL Chi-restraints excluded: chain E residue 123 LEU Chi-restraints excluded: chain E residue 133 LEU Chi-restraints excluded: chain F residue 62 ASP Chi-restraints excluded: chain F residue 95 GLU Chi-restraints excluded: chain F residue 244 MET Chi-restraints excluded: chain F residue 260 VAL Chi-restraints excluded: chain F residue 288 VAL Chi-restraints excluded: chain F residue 308 SER Chi-restraints excluded: chain F residue 329 MET Chi-restraints excluded: chain F residue 441 THR Chi-restraints excluded: chain F residue 473 LEU Chi-restraints excluded: chain G residue 14 ASN Chi-restraints excluded: chain G residue 36 LEU Chi-restraints excluded: chain G residue 57 VAL Chi-restraints excluded: chain G residue 81 VAL Chi-restraints excluded: chain G residue 133 LEU Chi-restraints excluded: chain H residue 132 LYS Chi-restraints excluded: chain H residue 137 THR Chi-restraints excluded: chain H residue 189 MET Chi-restraints excluded: chain H residue 251 LEU Chi-restraints excluded: chain H residue 412 ILE Chi-restraints excluded: chain H residue 430 LEU Chi-restraints excluded: chain H residue 459 GLU Chi-restraints excluded: chain H residue 473 LEU Chi-restraints excluded: chain I residue 27 LEU Chi-restraints excluded: chain I residue 40 MET Chi-restraints excluded: chain I residue 67 VAL Chi-restraints excluded: chain I residue 133 LEU Chi-restraints excluded: chain J residue 46 ARG Chi-restraints excluded: chain J residue 137 THR Chi-restraints excluded: chain J residue 308 SER Chi-restraints excluded: chain J residue 331 CYS Chi-restraints excluded: chain J residue 412 ILE Chi-restraints excluded: chain J residue 441 THR Chi-restraints excluded: chain J residue 473 LEU Chi-restraints excluded: chain K residue 4 THR Chi-restraints excluded: chain K residue 6 SER Chi-restraints excluded: chain K residue 14 ASN Chi-restraints excluded: chain K residue 22 GLU Chi-restraints excluded: chain K residue 27 LEU Chi-restraints excluded: chain K residue 57 VAL Chi-restraints excluded: chain K residue 81 VAL Chi-restraints excluded: chain K residue 133 LEU Chi-restraints excluded: chain L residue 62 ASP Chi-restraints excluded: chain L residue 136 THR Chi-restraints excluded: chain L residue 137 THR Chi-restraints excluded: chain L residue 209 GLU Chi-restraints excluded: chain L residue 260 VAL Chi-restraints excluded: chain L residue 302 ARG Chi-restraints excluded: chain L residue 322 THR Chi-restraints excluded: chain L residue 412 ILE Chi-restraints excluded: chain L residue 420 GLU Chi-restraints excluded: chain L residue 430 LEU Chi-restraints excluded: chain L residue 441 THR Chi-restraints excluded: chain L residue 473 LEU Chi-restraints excluded: chain M residue 27 LEU Chi-restraints excluded: chain M residue 74 LEU Chi-restraints excluded: chain M residue 133 LEU Chi-restraints excluded: chain N residue 136 THR Chi-restraints excluded: chain N residue 137 THR Chi-restraints excluded: chain N residue 302 ARG Chi-restraints excluded: chain N residue 308 SER Chi-restraints excluded: chain N residue 354 LEU Chi-restraints excluded: chain N residue 403 TYR Chi-restraints excluded: chain N residue 412 ILE Chi-restraints excluded: chain N residue 441 THR Chi-restraints excluded: chain N residue 473 LEU Chi-restraints excluded: chain O residue 4 THR Chi-restraints excluded: chain O residue 14 ASN Chi-restraints excluded: chain O residue 27 LEU Chi-restraints excluded: chain O residue 57 VAL Chi-restraints excluded: chain O residue 74 LEU Chi-restraints excluded: chain O residue 81 VAL Chi-restraints excluded: chain P residue 137 THR Chi-restraints excluded: chain P residue 237 SER Chi-restraints excluded: chain P residue 412 ILE Chi-restraints excluded: chain P residue 420 GLU Chi-restraints excluded: chain P residue 441 THR Chi-restraints excluded: chain P residue 473 LEU Chi-restraints excluded: chain Q residue 27 LEU Chi-restraints excluded: chain Q residue 77 MET Chi-restraints excluded: chain Q residue 95 LEU Chi-restraints excluded: chain Q residue 99 ILE Chi-restraints excluded: chain Q residue 133 LEU Chi-restraints excluded: chain R residue 137 THR Chi-restraints excluded: chain R residue 244 MET Chi-restraints excluded: chain R residue 302 ARG Chi-restraints excluded: chain R residue 371 GLN Chi-restraints excluded: chain R residue 441 THR Chi-restraints excluded: chain R residue 473 LEU Chi-restraints excluded: chain S residue 5 THR Chi-restraints excluded: chain S residue 27 LEU Chi-restraints excluded: chain S residue 57 VAL Chi-restraints excluded: chain S residue 64 GLU Chi-restraints excluded: chain S residue 74 LEU Chi-restraints excluded: chain S residue 81 VAL Chi-restraints excluded: chain S residue 100 THR Chi-restraints excluded: chain T residue 302 ARG Chi-restraints excluded: chain T residue 329 MET Chi-restraints excluded: chain T residue 394 LEU Chi-restraints excluded: chain T residue 403 TYR Chi-restraints excluded: chain T residue 412 ILE Chi-restraints excluded: chain T residue 430 LEU Chi-restraints excluded: chain T residue 441 THR Chi-restraints excluded: chain T residue 459 GLU Chi-restraints excluded: chain T residue 473 LEU Chi-restraints excluded: chain U residue 22 GLU Chi-restraints excluded: chain U residue 95 LEU Chi-restraints excluded: chain U residue 126 ARG Chi-restraints excluded: chain U residue 133 LEU Chi-restraints excluded: chain V residue 41 VAL Chi-restraints excluded: chain V residue 62 ASP Chi-restraints excluded: chain V residue 235 GLU Chi-restraints excluded: chain V residue 244 MET Chi-restraints excluded: chain V residue 303 ILE Chi-restraints excluded: chain V residue 329 MET Chi-restraints excluded: chain V residue 375 GLU Chi-restraints excluded: chain V residue 430 LEU Chi-restraints excluded: chain V residue 434 ASP Chi-restraints excluded: chain V residue 441 THR Chi-restraints excluded: chain V residue 473 LEU Chi-restraints excluded: chain W residue 27 LEU Chi-restraints excluded: chain W residue 57 VAL Chi-restraints excluded: chain W residue 81 VAL Chi-restraints excluded: chain W residue 95 LEU Chi-restraints excluded: chain X residue 79 THR Chi-restraints excluded: chain X residue 136 THR Chi-restraints excluded: chain X residue 137 THR Chi-restraints excluded: chain X residue 189 MET Chi-restraints excluded: chain X residue 329 MET Chi-restraints excluded: chain X residue 351 MET Chi-restraints excluded: chain X residue 394 LEU Chi-restraints excluded: chain X residue 473 LEU Chi-restraints excluded: chain X residue 484 VAL Chi-restraints excluded: chain Y residue 22 GLU Chi-restraints excluded: chain Y residue 40 MET Chi-restraints excluded: chain Y residue 95 LEU Chi-restraints excluded: chain Y residue 133 LEU Chi-restraints excluded: chain Z residue 137 THR Chi-restraints excluded: chain Z residue 235 GLU Chi-restraints excluded: chain Z residue 441 THR Chi-restraints excluded: chain Z residue 473 LEU Chi-restraints excluded: chain a residue 57 VAL Chi-restraints excluded: chain a residue 67 VAL Chi-restraints excluded: chain b residue 112 GLU Chi-restraints excluded: chain b residue 132 LYS Chi-restraints excluded: chain b residue 136 THR Chi-restraints excluded: chain b residue 137 THR Chi-restraints excluded: chain b residue 302 ARG Chi-restraints excluded: chain b residue 473 LEU Chi-restraints excluded: chain c residue 43 MET Chi-restraints excluded: chain c residue 74 LEU Chi-restraints excluded: chain c residue 81 VAL Chi-restraints excluded: chain c residue 133 LEU Chi-restraints excluded: chain d residue 62 ASP Chi-restraints excluded: chain d residue 137 THR Chi-restraints excluded: chain d residue 244 MET Chi-restraints excluded: chain d residue 288 VAL Chi-restraints excluded: chain d residue 322 THR Chi-restraints excluded: chain d residue 331 CYS Chi-restraints excluded: chain d residue 335 ILE Chi-restraints excluded: chain d residue 441 THR Chi-restraints excluded: chain d residue 473 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 885 random chunks: chunk 287 optimal weight: 4.9990 chunk 770 optimal weight: 3.9990 chunk 169 optimal weight: 8.9990 chunk 502 optimal weight: 5.9990 chunk 211 optimal weight: 0.9980 chunk 856 optimal weight: 2.9990 chunk 710 optimal weight: 10.0000 chunk 396 optimal weight: 9.9990 chunk 71 optimal weight: 8.9990 chunk 283 optimal weight: 4.9990 chunk 449 optimal weight: 20.0000 overall best weight: 3.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 422 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 128 GLN ** N 291 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 422 GLN ** P 422 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 20 GLN ** R 291 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 358 ASN ** R 422 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 14 ASN ** V 468 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 14 ASN ** c 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7968 moved from start: 0.2869 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.050 71625 Z= 0.275 Angle : 0.598 7.720 97080 Z= 0.306 Chirality : 0.044 0.249 10590 Planarity : 0.005 0.054 12705 Dihedral : 5.111 45.250 9686 Min Nonbonded Distance : 2.093 Molprobity Statistics. All-atom Clashscore : 11.10 Ramachandran Plot: Outliers : 0.51 % Allowed : 6.50 % Favored : 92.99 % Rotamer: Outliers : 3.83 % Allowed : 14.63 % Favored : 81.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.50 (0.09), residues: 8835 helix: 1.02 (0.09), residues: 3570 sheet: 0.23 (0.18), residues: 900 loop : -1.67 (0.09), residues: 4365 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP N 207 HIS 0.004 0.001 HIS F 190 PHE 0.018 0.002 PHE Z 471 TYR 0.012 0.001 TYR R 432 ARG 0.013 0.001 ARG c 114 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17670 Ramachandran restraints generated. 8835 Oldfield, 0 Emsley, 8835 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17670 Ramachandran restraints generated. 8835 Oldfield, 0 Emsley, 8835 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1690 residues out of total 7410 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 284 poor density : 1406 time to evaluate : 6.247 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 27 LEU cc_start: 0.8171 (OUTLIER) cc_final: 0.7825 (pp) REVERT: A 32 LYS cc_start: 0.8249 (ptmt) cc_final: 0.7928 (ptpp) REVERT: A 43 MET cc_start: 0.8832 (mtm) cc_final: 0.8606 (mtt) REVERT: A 104 MET cc_start: 0.8924 (tpt) cc_final: 0.8119 (tpt) REVERT: B 77 LYS cc_start: 0.8595 (mmmt) cc_final: 0.7974 (mttm) REVERT: B 115 LYS cc_start: 0.8666 (mtmt) cc_final: 0.8303 (mttm) REVERT: B 175 ASP cc_start: 0.8022 (m-30) cc_final: 0.7747 (m-30) REVERT: B 189 MET cc_start: 0.8889 (ptm) cc_final: 0.8618 (ptm) REVERT: B 377 ASP cc_start: 0.7312 (m-30) cc_final: 0.6968 (m-30) REVERT: B 432 TYR cc_start: 0.8211 (m-80) cc_final: 0.7681 (m-80) REVERT: B 474 ARG cc_start: 0.7997 (ttt-90) cc_final: 0.6486 (tpp-160) REVERT: B 477 TYR cc_start: 0.8316 (m-10) cc_final: 0.7833 (m-10) REVERT: C 43 MET cc_start: 0.8960 (OUTLIER) cc_final: 0.8603 (mpp) REVERT: C 80 ARG cc_start: 0.7841 (ptm-80) cc_final: 0.7237 (ptm160) REVERT: C 102 GLU cc_start: 0.8410 (mt-10) cc_final: 0.8200 (mt-10) REVERT: C 124 GLU cc_start: 0.8389 (mm-30) cc_final: 0.7995 (mp0) REVERT: D 75 ASP cc_start: 0.6971 (m-30) cc_final: 0.6639 (m-30) REVERT: D 86 MET cc_start: 0.8719 (mtp) cc_final: 0.8416 (mtp) REVERT: D 184 LYS cc_start: 0.8315 (mttt) cc_final: 0.7988 (mtpt) REVERT: D 202 MET cc_start: 0.8539 (mmt) cc_final: 0.7744 (mmt) REVERT: D 204 MET cc_start: 0.8905 (OUTLIER) cc_final: 0.8599 (mtm) REVERT: D 221 THR cc_start: 0.8605 (m) cc_final: 0.8154 (p) REVERT: D 244 MET cc_start: 0.7786 (OUTLIER) cc_final: 0.7342 (ptp) REVERT: D 265 PHE cc_start: 0.8307 (t80) cc_final: 0.7640 (t80) REVERT: D 267 GLU cc_start: 0.7971 (OUTLIER) cc_final: 0.7653 (tp30) REVERT: D 315 LEU cc_start: 0.9231 (mt) cc_final: 0.8734 (mt) REVERT: D 354 LEU cc_start: 0.9075 (OUTLIER) cc_final: 0.8606 (pp) REVERT: D 375 GLU cc_start: 0.6126 (pp20) cc_final: 0.5129 (mp0) REVERT: D 422 GLN cc_start: 0.8095 (tp40) cc_final: 0.7643 (tt0) REVERT: D 477 TYR cc_start: 0.8210 (m-80) cc_final: 0.7723 (m-80) REVERT: E 27 LEU cc_start: 0.8501 (OUTLIER) cc_final: 0.8052 (pp) REVERT: E 94 ASN cc_start: 0.8273 (m-40) cc_final: 0.7902 (m110) REVERT: F 77 LYS cc_start: 0.8155 (mmtp) cc_final: 0.7772 (mttp) REVERT: F 78 LEU cc_start: 0.7697 (mt) cc_final: 0.7398 (mt) REVERT: F 93 GLN cc_start: 0.8097 (tt0) cc_final: 0.7816 (pt0) REVERT: F 111 ASP cc_start: 0.8206 (p0) cc_final: 0.7943 (p0) REVERT: F 189 MET cc_start: 0.8728 (ptm) cc_final: 0.8517 (ptp) REVERT: F 244 MET cc_start: 0.7687 (OUTLIER) cc_final: 0.7126 (ptp) REVERT: F 311 GLU cc_start: 0.8120 (pm20) cc_final: 0.7817 (pm20) REVERT: F 432 TYR cc_start: 0.8456 (m-80) cc_final: 0.8242 (m-80) REVERT: F 473 LEU cc_start: 0.8728 (OUTLIER) cc_final: 0.8332 (pp) REVERT: G 14 ASN cc_start: 0.7728 (OUTLIER) cc_final: 0.7206 (t0) REVERT: G 77 MET cc_start: 0.8115 (mtp) cc_final: 0.7818 (mtp) REVERT: H 46 ARG cc_start: 0.7826 (mmm160) cc_final: 0.7390 (mtp180) REVERT: H 77 LYS cc_start: 0.8347 (mmtp) cc_final: 0.7942 (mtpp) REVERT: H 86 MET cc_start: 0.8655 (mtp) cc_final: 0.8353 (mtp) REVERT: H 313 GLN cc_start: 0.8420 (mt0) cc_final: 0.8186 (mt0) REVERT: H 432 TYR cc_start: 0.8278 (m-80) cc_final: 0.8073 (m-80) REVERT: I 27 LEU cc_start: 0.8550 (OUTLIER) cc_final: 0.8265 (pp) REVERT: I 36 LEU cc_start: 0.9055 (tp) cc_final: 0.8771 (tp) REVERT: I 40 MET cc_start: 0.8369 (OUTLIER) cc_final: 0.7900 (ttm) REVERT: I 66 ASP cc_start: 0.7685 (p0) cc_final: 0.7411 (p0) REVERT: J 46 ARG cc_start: 0.6376 (OUTLIER) cc_final: 0.5957 (mtt180) REVERT: J 77 LYS cc_start: 0.8058 (mmtp) cc_final: 0.7397 (mttm) REVERT: J 93 GLN cc_start: 0.7710 (tt0) cc_final: 0.7481 (pt0) REVERT: J 128 LYS cc_start: 0.8000 (tttt) cc_final: 0.7693 (tttp) REVERT: J 218 LYS cc_start: 0.8147 (tttt) cc_final: 0.7904 (ttmt) REVERT: J 224 GLU cc_start: 0.6579 (mp0) cc_final: 0.6194 (mp0) REVERT: J 259 PRO cc_start: 0.8541 (Cg_endo) cc_final: 0.8209 (Cg_exo) REVERT: J 311 GLU cc_start: 0.7874 (pm20) cc_final: 0.7655 (pm20) REVERT: J 416 LYS cc_start: 0.8626 (mmtt) cc_final: 0.7160 (mtmt) REVERT: J 473 LEU cc_start: 0.8335 (OUTLIER) cc_final: 0.7933 (pp) REVERT: K 80 ARG cc_start: 0.7670 (ptm-80) cc_final: 0.7169 (ptm160) REVERT: K 114 ARG cc_start: 0.7879 (mtm110) cc_final: 0.7585 (mtp180) REVERT: L 77 LYS cc_start: 0.8560 (mmtp) cc_final: 0.8159 (mtpp) REVERT: L 95 GLU cc_start: 0.8198 (tt0) cc_final: 0.7918 (pt0) REVERT: L 420 GLU cc_start: 0.7774 (OUTLIER) cc_final: 0.7509 (mp0) REVERT: L 422 GLN cc_start: 0.8178 (tp-100) cc_final: 0.7665 (tm-30) REVERT: L 429 ILE cc_start: 0.8701 (tp) cc_final: 0.8339 (tp) REVERT: L 474 ARG cc_start: 0.7827 (ttt-90) cc_final: 0.7504 (tmt170) REVERT: L 491 LYS cc_start: 0.7828 (tttt) cc_final: 0.7549 (tttt) REVERT: M 27 LEU cc_start: 0.8627 (OUTLIER) cc_final: 0.8111 (pp) REVERT: M 40 MET cc_start: 0.8107 (ttm) cc_final: 0.7442 (ttm) REVERT: M 45 ASP cc_start: 0.7864 (t0) cc_final: 0.7594 (t0) REVERT: M 66 ASP cc_start: 0.7792 (p0) cc_final: 0.7586 (p0) REVERT: M 124 GLU cc_start: 0.8391 (mm-30) cc_final: 0.8007 (mp0) REVERT: N 77 LYS cc_start: 0.7933 (mmtp) cc_final: 0.7718 (mttp) REVERT: N 311 GLU cc_start: 0.8192 (pm20) cc_final: 0.7819 (pm20) REVERT: N 403 TYR cc_start: 0.8201 (OUTLIER) cc_final: 0.7745 (m-10) REVERT: N 432 TYR cc_start: 0.8244 (m-80) cc_final: 0.7927 (m-80) REVERT: N 471 PHE cc_start: 0.8770 (m-80) cc_final: 0.8501 (m-80) REVERT: N 472 PHE cc_start: 0.8937 (m-80) cc_final: 0.8574 (m-80) REVERT: N 473 LEU cc_start: 0.8256 (OUTLIER) cc_final: 0.7809 (pp) REVERT: O 15 ARG cc_start: 0.7994 (mtm-85) cc_final: 0.7774 (mtm180) REVERT: O 124 GLU cc_start: 0.7727 (mm-30) cc_final: 0.7519 (tt0) REVERT: P 86 MET cc_start: 0.8847 (mtm) cc_final: 0.8364 (mtp) REVERT: P 151 GLU cc_start: 0.8063 (mm-30) cc_final: 0.7524 (mm-30) REVERT: P 275 SER cc_start: 0.8731 (m) cc_final: 0.8462 (t) REVERT: P 422 GLN cc_start: 0.8426 (tp40) cc_final: 0.7701 (tm-30) REVERT: P 430 LEU cc_start: 0.8662 (mt) cc_final: 0.8284 (mt) REVERT: P 480 GLU cc_start: 0.8275 (mm-30) cc_final: 0.7959 (mm-30) REVERT: Q 24 ASP cc_start: 0.8106 (p0) cc_final: 0.7880 (p0) REVERT: Q 27 LEU cc_start: 0.8955 (OUTLIER) cc_final: 0.8587 (pp) REVERT: Q 32 LYS cc_start: 0.8329 (ptpt) cc_final: 0.6617 (mmtt) REVERT: Q 124 GLU cc_start: 0.7866 (mm-30) cc_final: 0.7521 (tt0) REVERT: R 106 ASN cc_start: 0.8425 (m-40) cc_final: 0.8157 (m-40) REVERT: R 244 MET cc_start: 0.7518 (OUTLIER) cc_final: 0.7268 (ptp) REVERT: R 302 ARG cc_start: 0.8484 (OUTLIER) cc_final: 0.8192 (ptp-170) REVERT: R 351 MET cc_start: 0.8791 (mtp) cc_final: 0.8518 (mtp) REVERT: R 433 VAL cc_start: 0.7734 (t) cc_final: 0.7395 (m) REVERT: R 473 LEU cc_start: 0.8516 (OUTLIER) cc_final: 0.8152 (pp) REVERT: R 477 TYR cc_start: 0.8505 (m-10) cc_final: 0.8055 (m-10) REVERT: S 32 LYS cc_start: 0.8381 (ptpt) cc_final: 0.7612 (mmtt) REVERT: S 114 ARG cc_start: 0.8253 (ttp-110) cc_final: 0.7519 (mtp180) REVERT: T 86 MET cc_start: 0.8798 (mtm) cc_final: 0.8426 (mtm) REVERT: T 128 LYS cc_start: 0.8170 (tttt) cc_final: 0.7856 (tttm) REVERT: T 184 LYS cc_start: 0.8226 (mttt) cc_final: 0.7974 (mtpt) REVERT: T 267 GLU cc_start: 0.6624 (tt0) cc_final: 0.6092 (tt0) REVERT: T 274 SER cc_start: 0.7934 (m) cc_final: 0.7708 (m) REVERT: T 302 ARG cc_start: 0.8371 (OUTLIER) cc_final: 0.7623 (ptp-170) REVERT: T 311 GLU cc_start: 0.8114 (pm20) cc_final: 0.7757 (pt0) REVERT: T 422 GLN cc_start: 0.8363 (tp40) cc_final: 0.7724 (tm-30) REVERT: T 430 LEU cc_start: 0.8647 (tp) cc_final: 0.8334 (mp) REVERT: T 441 THR cc_start: 0.5352 (OUTLIER) cc_final: 0.4942 (p) REVERT: T 487 ARG cc_start: 0.8034 (mtt-85) cc_final: 0.6053 (ptt90) REVERT: U 24 ASP cc_start: 0.8187 (p0) cc_final: 0.7916 (p0) REVERT: U 27 LEU cc_start: 0.8495 (OUTLIER) cc_final: 0.8120 (pp) REVERT: U 32 LYS cc_start: 0.8509 (ptpt) cc_final: 0.6989 (mmtt) REVERT: U 33 LYS cc_start: 0.7917 (mttm) cc_final: 0.7414 (mppt) REVERT: U 40 MET cc_start: 0.8100 (OUTLIER) cc_final: 0.7473 (ttm) REVERT: V 106 ASN cc_start: 0.8465 (m-40) cc_final: 0.8194 (m-40) REVERT: V 128 LYS cc_start: 0.8303 (mptt) cc_final: 0.8041 (mmtm) REVERT: V 244 MET cc_start: 0.7454 (OUTLIER) cc_final: 0.7237 (ptm) REVERT: V 262 GLU cc_start: 0.7200 (tp30) cc_final: 0.6532 (tp30) REVERT: V 445 LYS cc_start: 0.7204 (mttm) cc_final: 0.6467 (tttp) REVERT: V 456 VAL cc_start: 0.9129 (t) cc_final: 0.8737 (m) REVERT: V 459 GLU cc_start: 0.7378 (tt0) cc_final: 0.7112 (tp30) REVERT: V 470 LYS cc_start: 0.8950 (mttt) cc_final: 0.8714 (mttm) REVERT: V 473 LEU cc_start: 0.8505 (OUTLIER) cc_final: 0.8162 (pp) REVERT: V 487 ARG cc_start: 0.8077 (mtt-85) cc_final: 0.6478 (ptt90) REVERT: W 32 LYS cc_start: 0.8749 (ptpt) cc_final: 0.7870 (mmtt) REVERT: W 77 MET cc_start: 0.8091 (ttm) cc_final: 0.7855 (mtp) REVERT: X 209 GLU cc_start: 0.8761 (mp0) cc_final: 0.8521 (mp0) REVERT: X 275 SER cc_start: 0.8803 (m) cc_final: 0.8440 (t) REVERT: X 403 TYR cc_start: 0.8162 (OUTLIER) cc_final: 0.7812 (m-10) REVERT: X 422 GLN cc_start: 0.8495 (tm-30) cc_final: 0.8109 (tm-30) REVERT: X 445 LYS cc_start: 0.7694 (mttm) cc_final: 0.6861 (pttt) REVERT: X 487 ARG cc_start: 0.7969 (mtt-85) cc_final: 0.6619 (mtm180) REVERT: Y 15 ARG cc_start: 0.7894 (mtm-85) cc_final: 0.7661 (mtm-85) REVERT: Y 20 GLN cc_start: 0.8535 (tp-100) cc_final: 0.8324 (tp40) REVERT: Y 22 GLU cc_start: 0.7454 (OUTLIER) cc_final: 0.6999 (mt-10) REVERT: Y 32 LYS cc_start: 0.8659 (ptpt) cc_final: 0.7698 (mmmt) REVERT: Y 40 MET cc_start: 0.8240 (OUTLIER) cc_final: 0.7921 (ttm) REVERT: Z 106 ASN cc_start: 0.8540 (m-40) cc_final: 0.8313 (m-40) REVERT: Z 111 ASP cc_start: 0.8632 (p0) cc_final: 0.8403 (p0) REVERT: Z 244 MET cc_start: 0.8255 (OUTLIER) cc_final: 0.7850 (ptm) REVERT: Z 262 GLU cc_start: 0.7215 (mm-30) cc_final: 0.6499 (tp30) REVERT: Z 297 TYR cc_start: 0.8933 (m-80) cc_final: 0.7953 (m-80) REVERT: Z 311 GLU cc_start: 0.8073 (pm20) cc_final: 0.7858 (pm20) REVERT: Z 420 GLU cc_start: 0.7197 (tp30) cc_final: 0.6900 (mt-10) REVERT: Z 445 LYS cc_start: 0.7748 (mttm) cc_final: 0.7261 (tttp) REVERT: Z 459 GLU cc_start: 0.7357 (tp30) cc_final: 0.7095 (tp30) REVERT: Z 473 LEU cc_start: 0.8333 (OUTLIER) cc_final: 0.7920 (pp) REVERT: Z 490 SER cc_start: 0.8373 (m) cc_final: 0.8162 (p) REVERT: a 27 LEU cc_start: 0.8498 (OUTLIER) cc_final: 0.8056 (pp) REVERT: a 32 LYS cc_start: 0.8211 (ptpt) cc_final: 0.7458 (mmtt) REVERT: a 71 ASP cc_start: 0.8384 (m-30) cc_final: 0.7997 (m-30) REVERT: b 46 ARG cc_start: 0.7584 (mmm160) cc_final: 0.6840 (mtp180) REVERT: b 128 LYS cc_start: 0.8131 (tttt) cc_final: 0.7794 (ttmm) REVERT: b 182 MET cc_start: 0.8731 (mmm) cc_final: 0.8399 (mmm) REVERT: b 275 SER cc_start: 0.8807 (m) cc_final: 0.8442 (t) REVERT: b 311 GLU cc_start: 0.7981 (pm20) cc_final: 0.7632 (pm20) REVERT: b 422 GLN cc_start: 0.8595 (tp40) cc_final: 0.8127 (tm-30) REVERT: b 430 LEU cc_start: 0.8876 (mt) cc_final: 0.8580 (mp) REVERT: b 445 LYS cc_start: 0.8050 (mttm) cc_final: 0.6787 (pttt) REVERT: b 470 LYS cc_start: 0.8694 (mttt) cc_final: 0.8358 (mttp) REVERT: b 487 ARG cc_start: 0.7861 (mtt-85) cc_final: 0.6218 (ptt90) REVERT: b 491 LYS cc_start: 0.7593 (tttt) cc_final: 0.6960 (mtmt) REVERT: c 32 LYS cc_start: 0.8293 (ptpt) cc_final: 0.7072 (mmtm) REVERT: c 33 LYS cc_start: 0.5889 (mmtt) cc_final: 0.4561 (mmtm) REVERT: c 64 GLU cc_start: 0.7941 (tt0) cc_final: 0.7511 (tt0) REVERT: c 124 GLU cc_start: 0.7940 (mm-30) cc_final: 0.7582 (mp0) REVERT: c 129 LEU cc_start: 0.6438 (mp) cc_final: 0.6237 (mp) REVERT: d 75 ASP cc_start: 0.6277 (m-30) cc_final: 0.5908 (m-30) REVERT: d 106 ASN cc_start: 0.8396 (m-40) cc_final: 0.8185 (m-40) REVERT: d 175 ASP cc_start: 0.7779 (m-30) cc_final: 0.7482 (m-30) REVERT: d 184 LYS cc_start: 0.8009 (mttt) cc_final: 0.7564 (mtpt) REVERT: d 218 LYS cc_start: 0.8258 (tttt) cc_final: 0.7759 (ttmt) REVERT: d 221 THR cc_start: 0.8710 (m) cc_final: 0.8323 (p) REVERT: d 244 MET cc_start: 0.8228 (OUTLIER) cc_final: 0.7651 (ptp) REVERT: d 297 TYR cc_start: 0.8943 (m-80) cc_final: 0.8476 (m-80) REVERT: d 378 ASP cc_start: 0.7966 (t0) cc_final: 0.7752 (t0) REVERT: d 422 GLN cc_start: 0.8572 (tm-30) cc_final: 0.7917 (tm-30) REVERT: d 423 ARG cc_start: 0.7463 (ttm110) cc_final: 0.6877 (ttm110) REVERT: d 445 LYS cc_start: 0.7360 (mttm) cc_final: 0.6528 (tttp) REVERT: d 473 LEU cc_start: 0.8631 (OUTLIER) cc_final: 0.8291 (pp) REVERT: d 474 ARG cc_start: 0.7771 (tpt-90) cc_final: 0.7375 (tpt-90) outliers start: 284 outliers final: 204 residues processed: 1577 average time/residue: 0.6580 time to fit residues: 1764.6867 Evaluate side-chains 1602 residues out of total 7410 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 240 poor density : 1362 time to evaluate : 6.111 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 LEU Chi-restraints excluded: chain A residue 67 VAL Chi-restraints excluded: chain A residue 85 VAL Chi-restraints excluded: chain A residue 95 LEU Chi-restraints excluded: chain A residue 129 LEU Chi-restraints excluded: chain A residue 133 LEU Chi-restraints excluded: chain B residue 95 GLU Chi-restraints excluded: chain B residue 137 THR Chi-restraints excluded: chain B residue 251 LEU Chi-restraints excluded: chain B residue 260 VAL Chi-restraints excluded: chain B residue 274 SER Chi-restraints excluded: chain B residue 331 CYS Chi-restraints excluded: chain B residue 473 LEU Chi-restraints excluded: chain C residue 4 THR Chi-restraints excluded: chain C residue 14 ASN Chi-restraints excluded: chain C residue 22 GLU Chi-restraints excluded: chain C residue 27 LEU Chi-restraints excluded: chain C residue 43 MET Chi-restraints excluded: chain C residue 57 VAL Chi-restraints excluded: chain C residue 95 LEU Chi-restraints excluded: chain C residue 133 LEU Chi-restraints excluded: chain D residue 95 GLU Chi-restraints excluded: chain D residue 112 GLU Chi-restraints excluded: chain D residue 137 THR Chi-restraints excluded: chain D residue 204 MET Chi-restraints excluded: chain D residue 244 MET Chi-restraints excluded: chain D residue 260 VAL Chi-restraints excluded: chain D residue 267 GLU Chi-restraints excluded: chain D residue 275 SER Chi-restraints excluded: chain D residue 308 SER Chi-restraints excluded: chain D residue 322 THR Chi-restraints excluded: chain D residue 331 CYS Chi-restraints excluded: chain D residue 354 LEU Chi-restraints excluded: chain D residue 412 ILE Chi-restraints excluded: chain D residue 433 VAL Chi-restraints excluded: chain D residue 434 ASP Chi-restraints excluded: chain D residue 473 LEU Chi-restraints excluded: chain E residue 11 ILE Chi-restraints excluded: chain E residue 22 GLU Chi-restraints excluded: chain E residue 27 LEU Chi-restraints excluded: chain E residue 64 GLU Chi-restraints excluded: chain E residue 67 VAL Chi-restraints excluded: chain E residue 81 VAL Chi-restraints excluded: chain E residue 133 LEU Chi-restraints excluded: chain F residue 62 ASP Chi-restraints excluded: chain F residue 95 GLU Chi-restraints excluded: chain F residue 244 MET Chi-restraints excluded: chain F residue 260 VAL Chi-restraints excluded: chain F residue 288 VAL Chi-restraints excluded: chain F residue 308 SER Chi-restraints excluded: chain F residue 329 MET Chi-restraints excluded: chain F residue 441 THR Chi-restraints excluded: chain F residue 473 LEU Chi-restraints excluded: chain G residue 4 THR Chi-restraints excluded: chain G residue 14 ASN Chi-restraints excluded: chain G residue 36 LEU Chi-restraints excluded: chain G residue 57 VAL Chi-restraints excluded: chain G residue 81 VAL Chi-restraints excluded: chain G residue 133 LEU Chi-restraints excluded: chain H residue 132 LYS Chi-restraints excluded: chain H residue 137 THR Chi-restraints excluded: chain H residue 189 MET Chi-restraints excluded: chain H residue 251 LEU Chi-restraints excluded: chain H residue 256 LYS Chi-restraints excluded: chain H residue 412 ILE Chi-restraints excluded: chain H residue 430 LEU Chi-restraints excluded: chain H residue 434 ASP Chi-restraints excluded: chain H residue 459 GLU Chi-restraints excluded: chain H residue 473 LEU Chi-restraints excluded: chain I residue 27 LEU Chi-restraints excluded: chain I residue 40 MET Chi-restraints excluded: chain I residue 67 VAL Chi-restraints excluded: chain I residue 133 LEU Chi-restraints excluded: chain J residue 46 ARG Chi-restraints excluded: chain J residue 137 THR Chi-restraints excluded: chain J residue 189 MET Chi-restraints excluded: chain J residue 308 SER Chi-restraints excluded: chain J residue 331 CYS Chi-restraints excluded: chain J residue 412 ILE Chi-restraints excluded: chain J residue 441 THR Chi-restraints excluded: chain J residue 473 LEU Chi-restraints excluded: chain K residue 4 THR Chi-restraints excluded: chain K residue 6 SER Chi-restraints excluded: chain K residue 14 ASN Chi-restraints excluded: chain K residue 22 GLU Chi-restraints excluded: chain K residue 27 LEU Chi-restraints excluded: chain K residue 81 VAL Chi-restraints excluded: chain K residue 133 LEU Chi-restraints excluded: chain L residue 62 ASP Chi-restraints excluded: chain L residue 90 ASP Chi-restraints excluded: chain L residue 136 THR Chi-restraints excluded: chain L residue 137 THR Chi-restraints excluded: chain L residue 209 GLU Chi-restraints excluded: chain L residue 260 VAL Chi-restraints excluded: chain L residue 302 ARG Chi-restraints excluded: chain L residue 322 THR Chi-restraints excluded: chain L residue 412 ILE Chi-restraints excluded: chain L residue 420 GLU Chi-restraints excluded: chain L residue 430 LEU Chi-restraints excluded: chain L residue 441 THR Chi-restraints excluded: chain L residue 473 LEU Chi-restraints excluded: chain M residue 22 GLU Chi-restraints excluded: chain M residue 27 LEU Chi-restraints excluded: chain M residue 74 LEU Chi-restraints excluded: chain M residue 133 LEU Chi-restraints excluded: chain N residue 136 THR Chi-restraints excluded: chain N residue 137 THR Chi-restraints excluded: chain N residue 302 ARG Chi-restraints excluded: chain N residue 308 SER Chi-restraints excluded: chain N residue 331 CYS Chi-restraints excluded: chain N residue 354 LEU Chi-restraints excluded: chain N residue 394 LEU Chi-restraints excluded: chain N residue 403 TYR Chi-restraints excluded: chain N residue 412 ILE Chi-restraints excluded: chain N residue 441 THR Chi-restraints excluded: chain N residue 473 LEU Chi-restraints excluded: chain O residue 4 THR Chi-restraints excluded: chain O residue 14 ASN Chi-restraints excluded: chain O residue 27 LEU Chi-restraints excluded: chain O residue 57 VAL Chi-restraints excluded: chain O residue 74 LEU Chi-restraints excluded: chain O residue 81 VAL Chi-restraints excluded: chain P residue 137 THR Chi-restraints excluded: chain P residue 237 SER Chi-restraints excluded: chain P residue 260 VAL Chi-restraints excluded: chain P residue 329 MET Chi-restraints excluded: chain P residue 403 TYR Chi-restraints excluded: chain P residue 412 ILE Chi-restraints excluded: chain P residue 420 GLU Chi-restraints excluded: chain P residue 434 ASP Chi-restraints excluded: chain P residue 441 THR Chi-restraints excluded: chain P residue 473 LEU Chi-restraints excluded: chain Q residue 27 LEU Chi-restraints excluded: chain Q residue 77 MET Chi-restraints excluded: chain Q residue 99 ILE Chi-restraints excluded: chain Q residue 133 LEU Chi-restraints excluded: chain R residue 41 VAL Chi-restraints excluded: chain R residue 137 THR Chi-restraints excluded: chain R residue 244 MET Chi-restraints excluded: chain R residue 302 ARG Chi-restraints excluded: chain R residue 371 GLN Chi-restraints excluded: chain R residue 441 THR Chi-restraints excluded: chain R residue 473 LEU Chi-restraints excluded: chain S residue 5 THR Chi-restraints excluded: chain S residue 6 SER Chi-restraints excluded: chain S residue 14 ASN Chi-restraints excluded: chain S residue 27 LEU Chi-restraints excluded: chain S residue 36 LEU Chi-restraints excluded: chain S residue 57 VAL Chi-restraints excluded: chain S residue 64 GLU Chi-restraints excluded: chain S residue 74 LEU Chi-restraints excluded: chain S residue 81 VAL Chi-restraints excluded: chain S residue 95 LEU Chi-restraints excluded: chain S residue 100 THR Chi-restraints excluded: chain T residue 41 VAL Chi-restraints excluded: chain T residue 137 THR Chi-restraints excluded: chain T residue 302 ARG Chi-restraints excluded: chain T residue 329 MET Chi-restraints excluded: chain T residue 394 LEU Chi-restraints excluded: chain T residue 403 TYR Chi-restraints excluded: chain T residue 412 ILE Chi-restraints excluded: chain T residue 441 THR Chi-restraints excluded: chain T residue 459 GLU Chi-restraints excluded: chain T residue 473 LEU Chi-restraints excluded: chain U residue 27 LEU Chi-restraints excluded: chain U residue 36 LEU Chi-restraints excluded: chain U residue 40 MET Chi-restraints excluded: chain U residue 95 LEU Chi-restraints excluded: chain U residue 126 ARG Chi-restraints excluded: chain U residue 133 LEU Chi-restraints excluded: chain V residue 41 VAL Chi-restraints excluded: chain V residue 62 ASP Chi-restraints excluded: chain V residue 137 THR Chi-restraints excluded: chain V residue 235 GLU Chi-restraints excluded: chain V residue 244 MET Chi-restraints excluded: chain V residue 303 ILE Chi-restraints excluded: chain V residue 329 MET Chi-restraints excluded: chain V residue 375 GLU Chi-restraints excluded: chain V residue 434 ASP Chi-restraints excluded: chain V residue 473 LEU Chi-restraints excluded: chain W residue 27 LEU Chi-restraints excluded: chain W residue 57 VAL Chi-restraints excluded: chain W residue 81 VAL Chi-restraints excluded: chain X residue 41 VAL Chi-restraints excluded: chain X residue 79 THR Chi-restraints excluded: chain X residue 136 THR Chi-restraints excluded: chain X residue 137 THR Chi-restraints excluded: chain X residue 189 MET Chi-restraints excluded: chain X residue 329 MET Chi-restraints excluded: chain X residue 351 MET Chi-restraints excluded: chain X residue 394 LEU Chi-restraints excluded: chain X residue 403 TYR Chi-restraints excluded: chain X residue 412 ILE Chi-restraints excluded: chain X residue 473 LEU Chi-restraints excluded: chain X residue 484 VAL Chi-restraints excluded: chain Y residue 22 GLU Chi-restraints excluded: chain Y residue 36 LEU Chi-restraints excluded: chain Y residue 40 MET Chi-restraints excluded: chain Y residue 57 VAL Chi-restraints excluded: chain Y residue 95 LEU Chi-restraints excluded: chain Y residue 133 LEU Chi-restraints excluded: chain Z residue 137 THR Chi-restraints excluded: chain Z residue 235 GLU Chi-restraints excluded: chain Z residue 244 MET Chi-restraints excluded: chain Z residue 441 THR Chi-restraints excluded: chain Z residue 473 LEU Chi-restraints excluded: chain a residue 14 ASN Chi-restraints excluded: chain a residue 27 LEU Chi-restraints excluded: chain a residue 57 VAL Chi-restraints excluded: chain a residue 67 VAL Chi-restraints excluded: chain b residue 112 GLU Chi-restraints excluded: chain b residue 125 GLU Chi-restraints excluded: chain b residue 132 LYS Chi-restraints excluded: chain b residue 136 THR Chi-restraints excluded: chain b residue 137 THR Chi-restraints excluded: chain b residue 302 ARG Chi-restraints excluded: chain b residue 329 MET Chi-restraints excluded: chain b residue 375 GLU Chi-restraints excluded: chain b residue 412 ILE Chi-restraints excluded: chain b residue 473 LEU Chi-restraints excluded: chain c residue 6 SER Chi-restraints excluded: chain c residue 43 MET Chi-restraints excluded: chain c residue 57 VAL Chi-restraints excluded: chain c residue 74 LEU Chi-restraints excluded: chain c residue 81 VAL Chi-restraints excluded: chain c residue 133 LEU Chi-restraints excluded: chain d residue 62 ASP Chi-restraints excluded: chain d residue 118 VAL Chi-restraints excluded: chain d residue 137 THR Chi-restraints excluded: chain d residue 147 LEU Chi-restraints excluded: chain d residue 189 MET Chi-restraints excluded: chain d residue 244 MET Chi-restraints excluded: chain d residue 288 VAL Chi-restraints excluded: chain d residue 303 ILE Chi-restraints excluded: chain d residue 322 THR Chi-restraints excluded: chain d residue 331 CYS Chi-restraints excluded: chain d residue 335 ILE Chi-restraints excluded: chain d residue 434 ASP Chi-restraints excluded: chain d residue 441 THR Chi-restraints excluded: chain d residue 473 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 885 random chunks: chunk 825 optimal weight: 2.9990 chunk 96 optimal weight: 7.9990 chunk 487 optimal weight: 0.3980 chunk 625 optimal weight: 0.0040 chunk 484 optimal weight: 7.9990 chunk 720 optimal weight: 6.9990 chunk 478 optimal weight: 0.9980 chunk 852 optimal weight: 1.9990 chunk 533 optimal weight: 7.9990 chunk 520 optimal weight: 0.9980 chunk 393 optimal weight: 6.9990 overall best weight: 0.8794 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 102 HIS D 402 HIS ** G 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 208 GLN K 128 GLN N 402 HIS N 422 GLN ** P 422 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 20 GLN ** R 291 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 358 ASN ** R 422 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 14 ASN S 94 ASN ** T 422 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 212 ASN ** V 468 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 402 HIS b 102 HIS ** c 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7907 moved from start: 0.3084 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.038 71625 Z= 0.148 Angle : 0.554 8.720 97080 Z= 0.283 Chirality : 0.042 0.228 10590 Planarity : 0.004 0.047 12705 Dihedral : 4.877 45.685 9683 Min Nonbonded Distance : 2.110 Molprobity Statistics. All-atom Clashscore : 10.56 Ramachandran Plot: Outliers : 0.51 % Allowed : 5.61 % Favored : 93.88 % Rotamer: Outliers : 2.85 % Allowed : 15.82 % Favored : 81.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.20 (0.09), residues: 8835 helix: 1.33 (0.09), residues: 3555 sheet: 0.37 (0.19), residues: 900 loop : -1.55 (0.09), residues: 4380 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP d 424 HIS 0.003 0.000 HIS X 355 PHE 0.019 0.001 PHE H 265 TYR 0.013 0.001 TYR D 148 ARG 0.021 0.000 ARG S 15 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17670 Ramachandran restraints generated. 8835 Oldfield, 0 Emsley, 8835 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17670 Ramachandran restraints generated. 8835 Oldfield, 0 Emsley, 8835 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1738 residues out of total 7410 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 211 poor density : 1527 time to evaluate : 6.111 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 32 LYS cc_start: 0.8185 (ptmt) cc_final: 0.7862 (ptpp) REVERT: A 43 MET cc_start: 0.8783 (mtm) cc_final: 0.8514 (mtt) REVERT: A 49 LYS cc_start: 0.8690 (ttmm) cc_final: 0.8470 (ttpt) REVERT: B 77 LYS cc_start: 0.8568 (mmmt) cc_final: 0.7882 (mttm) REVERT: B 115 LYS cc_start: 0.8797 (mtmt) cc_final: 0.8588 (mtpt) REVERT: B 175 ASP cc_start: 0.7946 (m-30) cc_final: 0.7671 (m-30) REVERT: B 189 MET cc_start: 0.8723 (ptm) cc_final: 0.8476 (ptm) REVERT: B 377 ASP cc_start: 0.7190 (m-30) cc_final: 0.6819 (m-30) REVERT: B 429 ILE cc_start: 0.8284 (tp) cc_final: 0.8029 (tp) REVERT: B 432 TYR cc_start: 0.8058 (m-80) cc_final: 0.7667 (m-80) REVERT: B 474 ARG cc_start: 0.7975 (ttt-90) cc_final: 0.6496 (tpp-160) REVERT: B 477 TYR cc_start: 0.8378 (m-10) cc_final: 0.7852 (m-10) REVERT: C 43 MET cc_start: 0.8970 (OUTLIER) cc_final: 0.8552 (mpp) REVERT: C 80 ARG cc_start: 0.7993 (ptm-80) cc_final: 0.7552 (ptm160) REVERT: D 75 ASP cc_start: 0.6932 (m-30) cc_final: 0.6672 (m-30) REVERT: D 86 MET cc_start: 0.8728 (mtp) cc_final: 0.8435 (mtp) REVERT: D 132 LYS cc_start: 0.8831 (mtpt) cc_final: 0.8605 (ttpt) REVERT: D 151 GLU cc_start: 0.8187 (mm-30) cc_final: 0.7588 (mm-30) REVERT: D 202 MET cc_start: 0.8419 (mmt) cc_final: 0.7727 (mmt) REVERT: D 221 THR cc_start: 0.8483 (m) cc_final: 0.8023 (p) REVERT: D 244 MET cc_start: 0.7746 (OUTLIER) cc_final: 0.7376 (ptp) REVERT: D 291 ASN cc_start: 0.8319 (m-40) cc_final: 0.7891 (m-40) REVERT: D 315 LEU cc_start: 0.9089 (mt) cc_final: 0.8851 (mt) REVERT: D 375 GLU cc_start: 0.5849 (pp20) cc_final: 0.4933 (mp0) REVERT: D 422 GLN cc_start: 0.8046 (tp40) cc_final: 0.7647 (tt0) REVERT: D 477 TYR cc_start: 0.8233 (m-80) cc_final: 0.7825 (m-80) REVERT: E 27 LEU cc_start: 0.8302 (OUTLIER) cc_final: 0.7849 (pp) REVERT: E 94 ASN cc_start: 0.8053 (m-40) cc_final: 0.7671 (m-40) REVERT: E 124 GLU cc_start: 0.8400 (mm-30) cc_final: 0.8098 (mm-30) REVERT: F 77 LYS cc_start: 0.8116 (mmtp) cc_final: 0.7743 (mtpt) REVERT: F 78 LEU cc_start: 0.7541 (mt) cc_final: 0.7292 (mt) REVERT: F 93 GLN cc_start: 0.8042 (tt0) cc_final: 0.7788 (pt0) REVERT: F 111 ASP cc_start: 0.7941 (p0) cc_final: 0.7726 (p0) REVERT: F 244 MET cc_start: 0.7692 (OUTLIER) cc_final: 0.6800 (ptp) REVERT: F 432 TYR cc_start: 0.8307 (m-80) cc_final: 0.8070 (m-80) REVERT: F 473 LEU cc_start: 0.8666 (OUTLIER) cc_final: 0.8209 (pp) REVERT: G 77 MET cc_start: 0.8009 (mtp) cc_final: 0.7727 (mtp) REVERT: H 46 ARG cc_start: 0.7637 (mmm160) cc_final: 0.7276 (mtp180) REVERT: H 77 LYS cc_start: 0.8259 (mmtp) cc_final: 0.7875 (mtpp) REVERT: H 86 MET cc_start: 0.8653 (mtp) cc_final: 0.8314 (mtp) REVERT: H 93 GLN cc_start: 0.7865 (tt0) cc_final: 0.7406 (pt0) REVERT: H 115 LYS cc_start: 0.8823 (mtmt) cc_final: 0.8168 (mtmt) REVERT: H 313 GLN cc_start: 0.8401 (mt0) cc_final: 0.8126 (mt0) REVERT: H 403 TYR cc_start: 0.8117 (OUTLIER) cc_final: 0.7820 (m-10) REVERT: I 27 LEU cc_start: 0.8303 (OUTLIER) cc_final: 0.7965 (pp) REVERT: I 66 ASP cc_start: 0.7545 (p0) cc_final: 0.7344 (p0) REVERT: J 77 LYS cc_start: 0.8060 (mmtp) cc_final: 0.7397 (mttm) REVERT: J 128 LYS cc_start: 0.8025 (tttt) cc_final: 0.7727 (tttp) REVERT: J 259 PRO cc_start: 0.8591 (Cg_endo) cc_final: 0.8287 (Cg_exo) REVERT: J 296 LEU cc_start: 0.9204 (mt) cc_final: 0.8947 (mp) REVERT: J 416 LYS cc_start: 0.8488 (mmtt) cc_final: 0.6757 (mtmt) REVERT: J 473 LEU cc_start: 0.8256 (OUTLIER) cc_final: 0.7851 (pp) REVERT: J 474 ARG cc_start: 0.7629 (ttt-90) cc_final: 0.6022 (ttt90) REVERT: K 15 ARG cc_start: 0.7554 (mtm-85) cc_final: 0.7215 (mtm-85) REVERT: K 80 ARG cc_start: 0.7326 (ptm-80) cc_final: 0.6797 (ptm160) REVERT: K 114 ARG cc_start: 0.7731 (mtm110) cc_final: 0.7298 (mtm-85) REVERT: L 77 LYS cc_start: 0.8539 (mmtp) cc_final: 0.8168 (mtpp) REVERT: L 95 GLU cc_start: 0.8007 (tt0) cc_final: 0.7789 (pt0) REVERT: L 204 MET cc_start: 0.8506 (mtp) cc_final: 0.8149 (mtp) REVERT: L 403 TYR cc_start: 0.8183 (OUTLIER) cc_final: 0.6830 (m-10) REVERT: L 416 LYS cc_start: 0.8722 (mmtt) cc_final: 0.7287 (pttm) REVERT: L 422 GLN cc_start: 0.8106 (tp-100) cc_final: 0.7530 (tm-30) REVERT: L 429 ILE cc_start: 0.8563 (tp) cc_final: 0.8319 (tp) REVERT: L 474 ARG cc_start: 0.7811 (ttt-90) cc_final: 0.7537 (tmt170) REVERT: L 491 LYS cc_start: 0.7688 (tttt) cc_final: 0.7426 (tttt) REVERT: M 27 LEU cc_start: 0.8555 (OUTLIER) cc_final: 0.8144 (pp) REVERT: M 40 MET cc_start: 0.8009 (ttm) cc_final: 0.7427 (ttm) REVERT: M 45 ASP cc_start: 0.7676 (t0) cc_final: 0.7456 (t0) REVERT: M 66 ASP cc_start: 0.7694 (p0) cc_final: 0.7444 (p0) REVERT: M 80 ARG cc_start: 0.7871 (ptm-80) cc_final: 0.7646 (ptt180) REVERT: M 124 GLU cc_start: 0.8345 (mm-30) cc_final: 0.8064 (mp0) REVERT: N 77 LYS cc_start: 0.8006 (mmtp) cc_final: 0.7758 (mttp) REVERT: N 311 GLU cc_start: 0.8055 (pm20) cc_final: 0.7756 (pm20) REVERT: N 403 TYR cc_start: 0.8080 (OUTLIER) cc_final: 0.7600 (m-10) REVERT: N 430 LEU cc_start: 0.8280 (mt) cc_final: 0.8050 (mp) REVERT: N 432 TYR cc_start: 0.8174 (m-80) cc_final: 0.7823 (m-80) REVERT: N 471 PHE cc_start: 0.8757 (m-80) cc_final: 0.8528 (m-80) REVERT: N 472 PHE cc_start: 0.8918 (m-80) cc_final: 0.8554 (m-80) REVERT: N 473 LEU cc_start: 0.8226 (OUTLIER) cc_final: 0.7715 (pp) REVERT: O 15 ARG cc_start: 0.7735 (mtm-85) cc_final: 0.7437 (mtm180) REVERT: O 114 ARG cc_start: 0.7974 (ttp-110) cc_final: 0.7328 (mtm110) REVERT: P 86 MET cc_start: 0.8788 (mtm) cc_final: 0.8330 (mtp) REVERT: P 151 GLU cc_start: 0.7949 (mm-30) cc_final: 0.7423 (mm-30) REVERT: P 275 SER cc_start: 0.8682 (m) cc_final: 0.8464 (t) REVERT: P 306 VAL cc_start: 0.9182 (t) cc_final: 0.8858 (t) REVERT: P 422 GLN cc_start: 0.8344 (tp40) cc_final: 0.7887 (tm-30) REVERT: P 429 ILE cc_start: 0.8462 (tp) cc_final: 0.8109 (tp) REVERT: P 430 LEU cc_start: 0.8496 (mt) cc_final: 0.8184 (mt) REVERT: Q 24 ASP cc_start: 0.8086 (p0) cc_final: 0.7840 (p0) REVERT: Q 27 LEU cc_start: 0.8881 (OUTLIER) cc_final: 0.8515 (pp) REVERT: Q 32 LYS cc_start: 0.8285 (ptpt) cc_final: 0.6537 (mmtt) REVERT: Q 124 GLU cc_start: 0.7783 (mm-30) cc_final: 0.7447 (tt0) REVERT: R 106 ASN cc_start: 0.8379 (m-40) cc_final: 0.8117 (m-40) REVERT: R 128 LYS cc_start: 0.8252 (mptt) cc_final: 0.8024 (mmtm) REVERT: R 244 MET cc_start: 0.7580 (OUTLIER) cc_final: 0.6766 (ptp) REVERT: R 302 ARG cc_start: 0.8406 (ptp-170) cc_final: 0.8165 (ptp-170) REVERT: R 351 MET cc_start: 0.8687 (mtp) cc_final: 0.8429 (mtp) REVERT: R 433 VAL cc_start: 0.7552 (t) cc_final: 0.7182 (m) REVERT: R 473 LEU cc_start: 0.8345 (OUTLIER) cc_final: 0.7921 (pp) REVERT: R 477 TYR cc_start: 0.8500 (m-10) cc_final: 0.8240 (m-10) REVERT: S 14 ASN cc_start: 0.7963 (OUTLIER) cc_final: 0.7420 (t0) REVERT: S 32 LYS cc_start: 0.8359 (ptpt) cc_final: 0.7585 (mmtt) REVERT: S 124 GLU cc_start: 0.7980 (mm-30) cc_final: 0.7236 (pt0) REVERT: T 86 MET cc_start: 0.8777 (mtm) cc_final: 0.8444 (mtm) REVERT: T 128 LYS cc_start: 0.8100 (tttt) cc_final: 0.7829 (tttm) REVERT: T 184 LYS cc_start: 0.8079 (mttt) cc_final: 0.7825 (mtpt) REVERT: T 267 GLU cc_start: 0.6626 (tt0) cc_final: 0.6101 (tt0) REVERT: T 274 SER cc_start: 0.7722 (m) cc_final: 0.7467 (m) REVERT: T 311 GLU cc_start: 0.8016 (pm20) cc_final: 0.7678 (pt0) REVERT: T 422 GLN cc_start: 0.8340 (tp40) cc_final: 0.7699 (tm-30) REVERT: T 430 LEU cc_start: 0.8636 (tp) cc_final: 0.8313 (mp) REVERT: T 441 THR cc_start: 0.5420 (OUTLIER) cc_final: 0.5103 (p) REVERT: T 487 ARG cc_start: 0.8010 (mtt-85) cc_final: 0.6009 (ptt90) REVERT: U 27 LEU cc_start: 0.8454 (OUTLIER) cc_final: 0.8083 (pp) REVERT: U 32 LYS cc_start: 0.8569 (ptpt) cc_final: 0.7156 (mmtt) REVERT: U 33 LYS cc_start: 0.7898 (mttm) cc_final: 0.7359 (mppt) REVERT: U 124 GLU cc_start: 0.7787 (mm-30) cc_final: 0.7251 (pt0) REVERT: U 126 ARG cc_start: 0.8074 (OUTLIER) cc_final: 0.7531 (tmt170) REVERT: V 106 ASN cc_start: 0.8483 (m-40) cc_final: 0.8225 (m-40) REVERT: V 128 LYS cc_start: 0.8183 (mptt) cc_final: 0.7926 (mmtm) REVERT: V 202 MET cc_start: 0.8407 (mmt) cc_final: 0.8119 (mmt) REVERT: V 244 MET cc_start: 0.7341 (OUTLIER) cc_final: 0.6894 (ptp) REVERT: V 432 TYR cc_start: 0.8313 (m-80) cc_final: 0.7893 (m-80) REVERT: V 445 LYS cc_start: 0.7143 (mttm) cc_final: 0.6427 (tttp) REVERT: V 456 VAL cc_start: 0.9191 (t) cc_final: 0.8840 (m) REVERT: V 459 GLU cc_start: 0.7366 (tt0) cc_final: 0.7124 (tp30) REVERT: V 470 LYS cc_start: 0.8839 (mttt) cc_final: 0.8615 (mttm) REVERT: V 487 ARG cc_start: 0.8069 (mtt-85) cc_final: 0.6411 (ptt90) REVERT: W 15 ARG cc_start: 0.7351 (mtm-85) cc_final: 0.7020 (mtm180) REVERT: W 32 LYS cc_start: 0.8720 (ptpt) cc_final: 0.7771 (mmtt) REVERT: W 77 MET cc_start: 0.7927 (ttm) cc_final: 0.7656 (mtp) REVERT: W 80 ARG cc_start: 0.7658 (ptm-80) cc_final: 0.7315 (ptm160) REVERT: X 275 SER cc_start: 0.8754 (m) cc_final: 0.8398 (t) REVERT: X 289 ASN cc_start: 0.9051 (m-40) cc_final: 0.8699 (m-40) REVERT: X 403 TYR cc_start: 0.8076 (OUTLIER) cc_final: 0.7746 (m-10) REVERT: X 422 GLN cc_start: 0.8516 (tm-30) cc_final: 0.8138 (tm-30) REVERT: X 445 LYS cc_start: 0.7672 (mttm) cc_final: 0.6878 (pttt) REVERT: X 487 ARG cc_start: 0.7900 (mtt-85) cc_final: 0.6578 (mtm180) REVERT: Y 21 ILE cc_start: 0.9001 (OUTLIER) cc_final: 0.8619 (mm) REVERT: Y 22 GLU cc_start: 0.7256 (OUTLIER) cc_final: 0.6937 (mt-10) REVERT: Y 32 LYS cc_start: 0.8548 (ptpt) cc_final: 0.7574 (mmmt) REVERT: Z 106 ASN cc_start: 0.8483 (m-40) cc_final: 0.8265 (m-40) REVERT: Z 244 MET cc_start: 0.7984 (OUTLIER) cc_final: 0.7533 (ptm) REVERT: Z 262 GLU cc_start: 0.7324 (mm-30) cc_final: 0.6533 (tp30) REVERT: Z 297 TYR cc_start: 0.8858 (m-80) cc_final: 0.7924 (m-80) REVERT: Z 420 GLU cc_start: 0.7249 (tp30) cc_final: 0.6993 (mt-10) REVERT: Z 459 GLU cc_start: 0.7356 (tp30) cc_final: 0.7078 (tp30) REVERT: Z 473 LEU cc_start: 0.8178 (OUTLIER) cc_final: 0.7719 (pp) REVERT: Z 474 ARG cc_start: 0.7585 (tpt-90) cc_final: 0.7073 (tpt-90) REVERT: Z 490 SER cc_start: 0.8316 (m) cc_final: 0.8112 (p) REVERT: a 27 LEU cc_start: 0.8423 (OUTLIER) cc_final: 0.7963 (pp) REVERT: a 32 LYS cc_start: 0.8161 (ptpt) cc_final: 0.7407 (mmtt) REVERT: a 71 ASP cc_start: 0.8459 (m-30) cc_final: 0.8073 (m-30) REVERT: b 46 ARG cc_start: 0.7517 (mmm160) cc_final: 0.7109 (ttp-110) REVERT: b 128 LYS cc_start: 0.7983 (tttt) cc_final: 0.7687 (ttmm) REVERT: b 170 ASP cc_start: 0.8253 (p0) cc_final: 0.7983 (p0) REVERT: b 182 MET cc_start: 0.8721 (mmm) cc_final: 0.8314 (mmm) REVERT: b 275 SER cc_start: 0.8720 (m) cc_final: 0.8337 (t) REVERT: b 311 GLU cc_start: 0.7791 (pm20) cc_final: 0.7542 (pm20) REVERT: b 422 GLN cc_start: 0.8568 (tp40) cc_final: 0.8213 (tm-30) REVERT: b 430 LEU cc_start: 0.8818 (mt) cc_final: 0.8514 (mp) REVERT: b 445 LYS cc_start: 0.7863 (mttm) cc_final: 0.6586 (pttt) REVERT: b 487 ARG cc_start: 0.7788 (mtt-85) cc_final: 0.6091 (ptt90) REVERT: b 491 LYS cc_start: 0.7496 (tttt) cc_final: 0.6971 (mtmt) REVERT: c 32 LYS cc_start: 0.8154 (ptpt) cc_final: 0.6968 (mmtm) REVERT: c 33 LYS cc_start: 0.5994 (mmtt) cc_final: 0.4784 (mmtm) REVERT: c 64 GLU cc_start: 0.7893 (tt0) cc_final: 0.7522 (tt0) REVERT: c 129 LEU cc_start: 0.6426 (mp) cc_final: 0.6223 (mp) REVERT: d 75 ASP cc_start: 0.6570 (m-30) cc_final: 0.6193 (m-30) REVERT: d 106 ASN cc_start: 0.8445 (m-40) cc_final: 0.8225 (m-40) REVERT: d 160 TYR cc_start: 0.8307 (OUTLIER) cc_final: 0.6654 (t80) REVERT: d 175 ASP cc_start: 0.7632 (m-30) cc_final: 0.7272 (m-30) REVERT: d 189 MET cc_start: 0.8416 (OUTLIER) cc_final: 0.8121 (ttp) REVERT: d 218 LYS cc_start: 0.8116 (tttt) cc_final: 0.7668 (ttmt) REVERT: d 221 THR cc_start: 0.8615 (m) cc_final: 0.8213 (p) REVERT: d 244 MET cc_start: 0.7985 (OUTLIER) cc_final: 0.7330 (ptp) REVERT: d 297 TYR cc_start: 0.8911 (m-80) cc_final: 0.8364 (m-80) REVERT: d 378 ASP cc_start: 0.7897 (t0) cc_final: 0.7634 (t0) REVERT: d 422 GLN cc_start: 0.8575 (tm-30) cc_final: 0.7939 (tm-30) REVERT: d 423 ARG cc_start: 0.7469 (ttm110) cc_final: 0.6909 (ttm110) REVERT: d 473 LEU cc_start: 0.8458 (OUTLIER) cc_final: 0.8039 (pp) REVERT: d 474 ARG cc_start: 0.7917 (tpt-90) cc_final: 0.7559 (tpt-90) outliers start: 211 outliers final: 118 residues processed: 1635 average time/residue: 0.6491 time to fit residues: 1803.1571 Evaluate side-chains 1556 residues out of total 7410 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 148 poor density : 1408 time to evaluate : 6.047 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 85 VAL Chi-restraints excluded: chain A residue 95 LEU Chi-restraints excluded: chain A residue 129 LEU Chi-restraints excluded: chain A residue 133 LEU Chi-restraints excluded: chain B residue 331 CYS Chi-restraints excluded: chain B residue 354 LEU Chi-restraints excluded: chain B residue 473 LEU Chi-restraints excluded: chain C residue 4 THR Chi-restraints excluded: chain C residue 27 LEU Chi-restraints excluded: chain C residue 43 MET Chi-restraints excluded: chain C residue 57 VAL Chi-restraints excluded: chain C residue 95 LEU Chi-restraints excluded: chain C residue 133 LEU Chi-restraints excluded: chain D residue 244 MET Chi-restraints excluded: chain D residue 308 SER Chi-restraints excluded: chain D residue 331 CYS Chi-restraints excluded: chain D residue 412 ILE Chi-restraints excluded: chain D residue 430 LEU Chi-restraints excluded: chain D residue 473 LEU Chi-restraints excluded: chain E residue 22 GLU Chi-restraints excluded: chain E residue 27 LEU Chi-restraints excluded: chain E residue 133 LEU Chi-restraints excluded: chain F residue 62 ASP Chi-restraints excluded: chain F residue 244 MET Chi-restraints excluded: chain F residue 308 SER Chi-restraints excluded: chain F residue 329 MET Chi-restraints excluded: chain F residue 354 LEU Chi-restraints excluded: chain F residue 394 LEU Chi-restraints excluded: chain F residue 441 THR Chi-restraints excluded: chain F residue 473 LEU Chi-restraints excluded: chain G residue 4 THR Chi-restraints excluded: chain G residue 57 VAL Chi-restraints excluded: chain G residue 81 VAL Chi-restraints excluded: chain G residue 133 LEU Chi-restraints excluded: chain H residue 132 LYS Chi-restraints excluded: chain H residue 137 THR Chi-restraints excluded: chain H residue 189 MET Chi-restraints excluded: chain H residue 403 TYR Chi-restraints excluded: chain H residue 412 ILE Chi-restraints excluded: chain H residue 430 LEU Chi-restraints excluded: chain H residue 459 GLU Chi-restraints excluded: chain H residue 473 LEU Chi-restraints excluded: chain I residue 27 LEU Chi-restraints excluded: chain I residue 85 VAL Chi-restraints excluded: chain I residue 133 LEU Chi-restraints excluded: chain J residue 308 SER Chi-restraints excluded: chain J residue 331 CYS Chi-restraints excluded: chain J residue 412 ILE Chi-restraints excluded: chain J residue 441 THR Chi-restraints excluded: chain J residue 473 LEU Chi-restraints excluded: chain K residue 14 ASN Chi-restraints excluded: chain K residue 22 GLU Chi-restraints excluded: chain K residue 27 LEU Chi-restraints excluded: chain K residue 57 VAL Chi-restraints excluded: chain K residue 81 VAL Chi-restraints excluded: chain K residue 133 LEU Chi-restraints excluded: chain L residue 62 ASP Chi-restraints excluded: chain L residue 90 ASP Chi-restraints excluded: chain L residue 137 THR Chi-restraints excluded: chain L residue 302 ARG Chi-restraints excluded: chain L residue 403 TYR Chi-restraints excluded: chain L residue 412 ILE Chi-restraints excluded: chain L residue 430 LEU Chi-restraints excluded: chain L residue 441 THR Chi-restraints excluded: chain L residue 473 LEU Chi-restraints excluded: chain M residue 27 LEU Chi-restraints excluded: chain M residue 133 LEU Chi-restraints excluded: chain N residue 90 ASP Chi-restraints excluded: chain N residue 302 ARG Chi-restraints excluded: chain N residue 308 SER Chi-restraints excluded: chain N residue 331 CYS Chi-restraints excluded: chain N residue 354 LEU Chi-restraints excluded: chain N residue 394 LEU Chi-restraints excluded: chain N residue 403 TYR Chi-restraints excluded: chain N residue 412 ILE Chi-restraints excluded: chain N residue 441 THR Chi-restraints excluded: chain N residue 473 LEU Chi-restraints excluded: chain O residue 4 THR Chi-restraints excluded: chain O residue 27 LEU Chi-restraints excluded: chain O residue 57 VAL Chi-restraints excluded: chain O residue 74 LEU Chi-restraints excluded: chain O residue 81 VAL Chi-restraints excluded: chain O residue 133 LEU Chi-restraints excluded: chain P residue 137 THR Chi-restraints excluded: chain P residue 403 TYR Chi-restraints excluded: chain P residue 420 GLU Chi-restraints excluded: chain P residue 441 THR Chi-restraints excluded: chain P residue 473 LEU Chi-restraints excluded: chain Q residue 27 LEU Chi-restraints excluded: chain Q residue 99 ILE Chi-restraints excluded: chain Q residue 133 LEU Chi-restraints excluded: chain R residue 244 MET Chi-restraints excluded: chain R residue 354 LEU Chi-restraints excluded: chain R residue 441 THR Chi-restraints excluded: chain R residue 473 LEU Chi-restraints excluded: chain S residue 6 SER Chi-restraints excluded: chain S residue 14 ASN Chi-restraints excluded: chain S residue 27 LEU Chi-restraints excluded: chain S residue 57 VAL Chi-restraints excluded: chain S residue 74 LEU Chi-restraints excluded: chain S residue 81 VAL Chi-restraints excluded: chain S residue 95 LEU Chi-restraints excluded: chain S residue 100 THR Chi-restraints excluded: chain T residue 41 VAL Chi-restraints excluded: chain T residue 137 THR Chi-restraints excluded: chain T residue 403 TYR Chi-restraints excluded: chain T residue 441 THR Chi-restraints excluded: chain T residue 459 GLU Chi-restraints excluded: chain T residue 473 LEU Chi-restraints excluded: chain U residue 27 LEU Chi-restraints excluded: chain U residue 95 LEU Chi-restraints excluded: chain U residue 126 ARG Chi-restraints excluded: chain U residue 133 LEU Chi-restraints excluded: chain V residue 62 ASP Chi-restraints excluded: chain V residue 137 THR Chi-restraints excluded: chain V residue 244 MET Chi-restraints excluded: chain V residue 473 LEU Chi-restraints excluded: chain W residue 27 LEU Chi-restraints excluded: chain W residue 57 VAL Chi-restraints excluded: chain W residue 81 VAL Chi-restraints excluded: chain X residue 41 VAL Chi-restraints excluded: chain X residue 189 MET Chi-restraints excluded: chain X residue 329 MET Chi-restraints excluded: chain X residue 403 TYR Chi-restraints excluded: chain X residue 459 GLU Chi-restraints excluded: chain X residue 473 LEU Chi-restraints excluded: chain Y residue 21 ILE Chi-restraints excluded: chain Y residue 22 GLU Chi-restraints excluded: chain Y residue 133 LEU Chi-restraints excluded: chain Z residue 235 GLU Chi-restraints excluded: chain Z residue 244 MET Chi-restraints excluded: chain Z residue 441 THR Chi-restraints excluded: chain Z residue 473 LEU Chi-restraints excluded: chain a residue 27 LEU Chi-restraints excluded: chain a residue 57 VAL Chi-restraints excluded: chain b residue 137 THR Chi-restraints excluded: chain b residue 302 ARG Chi-restraints excluded: chain b residue 375 GLU Chi-restraints excluded: chain c residue 43 MET Chi-restraints excluded: chain c residue 74 LEU Chi-restraints excluded: chain c residue 133 LEU Chi-restraints excluded: chain d residue 62 ASP Chi-restraints excluded: chain d residue 160 TYR Chi-restraints excluded: chain d residue 189 MET Chi-restraints excluded: chain d residue 244 MET Chi-restraints excluded: chain d residue 331 CYS Chi-restraints excluded: chain d residue 441 THR Chi-restraints excluded: chain d residue 473 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 885 random chunks: chunk 527 optimal weight: 7.9990 chunk 340 optimal weight: 0.8980 chunk 509 optimal weight: 10.0000 chunk 256 optimal weight: 6.9990 chunk 167 optimal weight: 9.9990 chunk 165 optimal weight: 9.9990 chunk 542 optimal weight: 1.9990 chunk 581 optimal weight: 9.9990 chunk 421 optimal weight: 8.9990 chunk 79 optimal weight: 0.0470 chunk 670 optimal weight: 3.9990 overall best weight: 2.7884 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 291 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 208 GLN ** G 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 35 GLN N 422 GLN ** P 422 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 291 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 358 ASN ** R 422 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 14 ASN ** T 422 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 208 GLN ** V 468 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7941 moved from start: 0.3127 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 71625 Z= 0.231 Angle : 0.578 9.201 97080 Z= 0.293 Chirality : 0.043 0.241 10590 Planarity : 0.004 0.045 12705 Dihedral : 4.847 44.505 9678 Min Nonbonded Distance : 2.104 Molprobity Statistics. All-atom Clashscore : 10.59 Ramachandran Plot: Outliers : 0.51 % Allowed : 6.37 % Favored : 93.12 % Rotamer: Outliers : 2.89 % Allowed : 16.55 % Favored : 80.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.17 (0.09), residues: 8835 helix: 1.34 (0.09), residues: 3555 sheet: 0.38 (0.19), residues: 900 loop : -1.52 (0.09), residues: 4380 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP N 98 HIS 0.003 0.001 HIS F 190 PHE 0.020 0.002 PHE W 83 TYR 0.014 0.001 TYR J 432 ARG 0.017 0.000 ARG S 15 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17670 Ramachandran restraints generated. 8835 Oldfield, 0 Emsley, 8835 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17670 Ramachandran restraints generated. 8835 Oldfield, 0 Emsley, 8835 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1629 residues out of total 7410 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 214 poor density : 1415 time to evaluate : 6.111 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 32 LYS cc_start: 0.8144 (ptmt) cc_final: 0.7830 (ptpp) REVERT: A 43 MET cc_start: 0.8777 (mtm) cc_final: 0.8577 (mtt) REVERT: A 49 LYS cc_start: 0.8775 (ttmm) cc_final: 0.8544 (ttpt) REVERT: B 77 LYS cc_start: 0.8553 (mmmt) cc_final: 0.7873 (mttm) REVERT: B 115 LYS cc_start: 0.8789 (mtmt) cc_final: 0.8533 (mtpt) REVERT: B 175 ASP cc_start: 0.7987 (m-30) cc_final: 0.7694 (m-30) REVERT: B 267 GLU cc_start: 0.7905 (OUTLIER) cc_final: 0.7461 (tt0) REVERT: B 377 ASP cc_start: 0.7189 (m-30) cc_final: 0.6844 (m-30) REVERT: B 404 LEU cc_start: 0.8876 (tp) cc_final: 0.8661 (mt) REVERT: B 422 GLN cc_start: 0.8302 (tp40) cc_final: 0.7797 (tm-30) REVERT: B 429 ILE cc_start: 0.8292 (tp) cc_final: 0.7999 (tp) REVERT: B 432 TYR cc_start: 0.8040 (m-80) cc_final: 0.7577 (m-80) REVERT: B 474 ARG cc_start: 0.7997 (ttt-90) cc_final: 0.6479 (tpp-160) REVERT: B 477 TYR cc_start: 0.8405 (m-10) cc_final: 0.7845 (m-10) REVERT: C 43 MET cc_start: 0.8965 (OUTLIER) cc_final: 0.8586 (mpp) REVERT: C 80 ARG cc_start: 0.7855 (ptm-80) cc_final: 0.7439 (ptm160) REVERT: C 124 GLU cc_start: 0.8339 (mm-30) cc_final: 0.7999 (mp0) REVERT: D 75 ASP cc_start: 0.6961 (m-30) cc_final: 0.6615 (m-30) REVERT: D 86 MET cc_start: 0.8750 (mtp) cc_final: 0.8472 (mtp) REVERT: D 151 GLU cc_start: 0.8210 (mm-30) cc_final: 0.7584 (mm-30) REVERT: D 202 MET cc_start: 0.8171 (mmt) cc_final: 0.7637 (mmt) REVERT: D 221 THR cc_start: 0.8528 (m) cc_final: 0.8073 (p) REVERT: D 244 MET cc_start: 0.7747 (OUTLIER) cc_final: 0.7331 (ptp) REVERT: D 315 LEU cc_start: 0.9148 (mt) cc_final: 0.8894 (mt) REVERT: D 375 GLU cc_start: 0.6065 (pp20) cc_final: 0.5031 (mp0) REVERT: D 422 GLN cc_start: 0.8049 (tp40) cc_final: 0.7663 (tt0) REVERT: D 477 TYR cc_start: 0.8266 (m-80) cc_final: 0.7844 (m-80) REVERT: E 27 LEU cc_start: 0.8366 (OUTLIER) cc_final: 0.7879 (pp) REVERT: E 94 ASN cc_start: 0.8132 (m-40) cc_final: 0.7724 (m-40) REVERT: E 124 GLU cc_start: 0.8422 (mm-30) cc_final: 0.8114 (mm-30) REVERT: F 77 LYS cc_start: 0.8125 (mmtp) cc_final: 0.7776 (mtpt) REVERT: F 78 LEU cc_start: 0.7621 (mt) cc_final: 0.7340 (mt) REVERT: F 93 GLN cc_start: 0.8095 (tt0) cc_final: 0.7851 (pt0) REVERT: F 111 ASP cc_start: 0.8084 (p0) cc_final: 0.7860 (p0) REVERT: F 244 MET cc_start: 0.7764 (OUTLIER) cc_final: 0.7016 (ptp) REVERT: F 473 LEU cc_start: 0.8544 (OUTLIER) cc_final: 0.8124 (pp) REVERT: G 77 MET cc_start: 0.8077 (mtp) cc_final: 0.7798 (mtp) REVERT: H 46 ARG cc_start: 0.7568 (mmm160) cc_final: 0.7264 (mtp180) REVERT: H 77 LYS cc_start: 0.8262 (mmtp) cc_final: 0.7885 (mtpp) REVERT: H 115 LYS cc_start: 0.8860 (mtmt) cc_final: 0.8174 (mtmt) REVERT: H 313 GLN cc_start: 0.8417 (mt0) cc_final: 0.8162 (mt0) REVERT: H 403 TYR cc_start: 0.8114 (OUTLIER) cc_final: 0.7880 (m-10) REVERT: I 27 LEU cc_start: 0.8348 (OUTLIER) cc_final: 0.8046 (pp) REVERT: I 66 ASP cc_start: 0.7561 (p0) cc_final: 0.7351 (p0) REVERT: J 77 LYS cc_start: 0.8065 (mmtp) cc_final: 0.7415 (mttm) REVERT: J 128 LYS cc_start: 0.8056 (tttt) cc_final: 0.7765 (tttp) REVERT: J 259 PRO cc_start: 0.8559 (Cg_endo) cc_final: 0.8242 (Cg_exo) REVERT: J 416 LYS cc_start: 0.8587 (mmtt) cc_final: 0.7125 (mtmt) REVERT: J 473 LEU cc_start: 0.8268 (OUTLIER) cc_final: 0.7881 (pp) REVERT: J 474 ARG cc_start: 0.7679 (ttt-90) cc_final: 0.6071 (ttt90) REVERT: K 80 ARG cc_start: 0.7392 (ptm-80) cc_final: 0.6817 (ptm160) REVERT: K 114 ARG cc_start: 0.7750 (mtm110) cc_final: 0.7312 (mtm-85) REVERT: L 77 LYS cc_start: 0.8544 (mmtp) cc_final: 0.8179 (mtpp) REVERT: L 95 GLU cc_start: 0.8029 (tt0) cc_final: 0.7792 (pt0) REVERT: L 422 GLN cc_start: 0.7903 (tp-100) cc_final: 0.7632 (tm-30) REVERT: L 429 ILE cc_start: 0.8611 (tp) cc_final: 0.8253 (tp) REVERT: L 474 ARG cc_start: 0.7870 (ttt-90) cc_final: 0.7556 (tmt170) REVERT: L 491 LYS cc_start: 0.7691 (tttt) cc_final: 0.7424 (tttt) REVERT: M 27 LEU cc_start: 0.8467 (OUTLIER) cc_final: 0.8022 (pp) REVERT: M 40 MET cc_start: 0.8055 (ttm) cc_final: 0.7435 (ttm) REVERT: M 45 ASP cc_start: 0.7732 (t0) cc_final: 0.7482 (t0) REVERT: M 66 ASP cc_start: 0.7768 (p0) cc_final: 0.7548 (p0) REVERT: M 80 ARG cc_start: 0.7778 (ptm-80) cc_final: 0.7549 (ptt180) REVERT: M 124 GLU cc_start: 0.8355 (mm-30) cc_final: 0.8000 (mp0) REVERT: N 77 LYS cc_start: 0.7933 (mmtp) cc_final: 0.7690 (mttp) REVERT: N 311 GLU cc_start: 0.8133 (pm20) cc_final: 0.7814 (pm20) REVERT: N 403 TYR cc_start: 0.8173 (OUTLIER) cc_final: 0.7733 (m-10) REVERT: N 432 TYR cc_start: 0.8199 (m-80) cc_final: 0.7845 (m-80) REVERT: N 471 PHE cc_start: 0.8783 (m-80) cc_final: 0.8535 (m-80) REVERT: N 472 PHE cc_start: 0.8932 (m-80) cc_final: 0.8564 (m-80) REVERT: N 473 LEU cc_start: 0.8329 (OUTLIER) cc_final: 0.7789 (pp) REVERT: O 15 ARG cc_start: 0.7873 (mtm-85) cc_final: 0.7580 (mtm180) REVERT: P 86 MET cc_start: 0.8802 (mtm) cc_final: 0.8318 (mtp) REVERT: P 151 GLU cc_start: 0.8007 (mm-30) cc_final: 0.7458 (mm-30) REVERT: P 275 SER cc_start: 0.8724 (m) cc_final: 0.8494 (t) REVERT: P 422 GLN cc_start: 0.8366 (tp40) cc_final: 0.7679 (tm-30) REVERT: P 429 ILE cc_start: 0.8532 (tp) cc_final: 0.8175 (tp) REVERT: P 430 LEU cc_start: 0.8507 (mt) cc_final: 0.8201 (mt) REVERT: Q 24 ASP cc_start: 0.8112 (p0) cc_final: 0.7862 (p0) REVERT: Q 27 LEU cc_start: 0.8916 (OUTLIER) cc_final: 0.8558 (pp) REVERT: Q 32 LYS cc_start: 0.8405 (ptpt) cc_final: 0.6726 (mmtt) REVERT: Q 124 GLU cc_start: 0.7781 (mm-30) cc_final: 0.7435 (tt0) REVERT: R 79 THR cc_start: 0.8408 (m) cc_final: 0.8130 (m) REVERT: R 106 ASN cc_start: 0.8370 (m-40) cc_final: 0.8119 (m-40) REVERT: R 208 GLN cc_start: 0.8147 (mm-40) cc_final: 0.7914 (mm-40) REVERT: R 244 MET cc_start: 0.7485 (OUTLIER) cc_final: 0.6674 (ptp) REVERT: R 302 ARG cc_start: 0.8443 (OUTLIER) cc_final: 0.8194 (ptp-170) REVERT: R 351 MET cc_start: 0.8740 (mtp) cc_final: 0.8507 (mtp) REVERT: R 433 VAL cc_start: 0.7682 (t) cc_final: 0.7361 (m) REVERT: R 473 LEU cc_start: 0.8412 (OUTLIER) cc_final: 0.8013 (pp) REVERT: R 477 TYR cc_start: 0.8524 (m-10) cc_final: 0.8257 (m-10) REVERT: S 32 LYS cc_start: 0.8383 (ptpt) cc_final: 0.7559 (mmtt) REVERT: T 86 MET cc_start: 0.8583 (mtm) cc_final: 0.8202 (mtm) REVERT: T 128 LYS cc_start: 0.8217 (tttt) cc_final: 0.7908 (tttm) REVERT: T 184 LYS cc_start: 0.8098 (mttt) cc_final: 0.7855 (mtpt) REVERT: T 267 GLU cc_start: 0.6678 (tt0) cc_final: 0.6184 (tt0) REVERT: T 274 SER cc_start: 0.7838 (m) cc_final: 0.7592 (m) REVERT: T 302 ARG cc_start: 0.8371 (OUTLIER) cc_final: 0.7816 (ptp-170) REVERT: T 311 GLU cc_start: 0.8058 (pm20) cc_final: 0.7731 (pt0) REVERT: T 422 GLN cc_start: 0.8347 (tp40) cc_final: 0.7714 (tm-30) REVERT: T 430 LEU cc_start: 0.8648 (tp) cc_final: 0.8295 (mp) REVERT: T 441 THR cc_start: 0.5533 (OUTLIER) cc_final: 0.5130 (p) REVERT: T 487 ARG cc_start: 0.8028 (mtt-85) cc_final: 0.5842 (ptt180) REVERT: U 24 ASP cc_start: 0.8155 (p0) cc_final: 0.7938 (p0) REVERT: U 27 LEU cc_start: 0.8308 (OUTLIER) cc_final: 0.8058 (pp) REVERT: U 32 LYS cc_start: 0.8578 (ptpt) cc_final: 0.7189 (mmtt) REVERT: U 33 LYS cc_start: 0.8023 (mttm) cc_final: 0.7367 (mppt) REVERT: U 126 ARG cc_start: 0.8105 (OUTLIER) cc_final: 0.7555 (tmt170) REVERT: V 106 ASN cc_start: 0.8508 (m-40) cc_final: 0.8249 (m-40) REVERT: V 128 LYS cc_start: 0.8229 (mptt) cc_final: 0.7958 (mmtm) REVERT: V 182 MET cc_start: 0.8777 (mmm) cc_final: 0.8557 (mmt) REVERT: V 202 MET cc_start: 0.8521 (mmt) cc_final: 0.8217 (mmt) REVERT: V 244 MET cc_start: 0.7376 (OUTLIER) cc_final: 0.6859 (ptp) REVERT: V 430 LEU cc_start: 0.8700 (mt) cc_final: 0.8496 (mm) REVERT: V 432 TYR cc_start: 0.8350 (m-80) cc_final: 0.7955 (m-80) REVERT: V 445 LYS cc_start: 0.7213 (mttm) cc_final: 0.6432 (tttp) REVERT: V 456 VAL cc_start: 0.9126 (t) cc_final: 0.8741 (m) REVERT: V 459 GLU cc_start: 0.7408 (tt0) cc_final: 0.7132 (tp30) REVERT: V 470 LYS cc_start: 0.8828 (mttt) cc_final: 0.8607 (mttm) REVERT: V 487 ARG cc_start: 0.8063 (mtt-85) cc_final: 0.6438 (ptt90) REVERT: W 15 ARG cc_start: 0.7403 (mtm-85) cc_final: 0.7062 (mtm180) REVERT: W 32 LYS cc_start: 0.8761 (ptpt) cc_final: 0.7834 (mmtt) REVERT: W 77 MET cc_start: 0.7985 (ttm) cc_final: 0.7704 (mtp) REVERT: X 275 SER cc_start: 0.8785 (m) cc_final: 0.8447 (t) REVERT: X 403 TYR cc_start: 0.8140 (OUTLIER) cc_final: 0.7807 (m-10) REVERT: X 422 GLN cc_start: 0.8548 (tm-30) cc_final: 0.8153 (tm-30) REVERT: X 445 LYS cc_start: 0.7903 (mttm) cc_final: 0.6842 (pttt) REVERT: X 487 ARG cc_start: 0.7922 (mtt-85) cc_final: 0.6581 (mtm180) REVERT: Y 22 GLU cc_start: 0.7233 (OUTLIER) cc_final: 0.6979 (mt-10) REVERT: Y 32 LYS cc_start: 0.8647 (ptpt) cc_final: 0.7432 (mmmt) REVERT: Z 106 ASN cc_start: 0.8535 (m-40) cc_final: 0.8305 (m-40) REVERT: Z 160 TYR cc_start: 0.8184 (OUTLIER) cc_final: 0.6608 (t80) REVERT: Z 244 MET cc_start: 0.8094 (OUTLIER) cc_final: 0.7636 (ptm) REVERT: Z 262 GLU cc_start: 0.7244 (mm-30) cc_final: 0.6510 (tp30) REVERT: Z 297 TYR cc_start: 0.8871 (m-80) cc_final: 0.7943 (m-80) REVERT: Z 420 GLU cc_start: 0.7244 (tp30) cc_final: 0.7003 (mt-10) REVERT: Z 459 GLU cc_start: 0.7338 (tp30) cc_final: 0.7065 (tp30) REVERT: Z 473 LEU cc_start: 0.8193 (OUTLIER) cc_final: 0.7764 (pp) REVERT: Z 474 ARG cc_start: 0.7641 (tpt-90) cc_final: 0.7141 (tpt-90) REVERT: a 27 LEU cc_start: 0.8423 (OUTLIER) cc_final: 0.7966 (pp) REVERT: a 32 LYS cc_start: 0.8237 (ptpt) cc_final: 0.7523 (mmtt) REVERT: a 71 ASP cc_start: 0.8441 (m-30) cc_final: 0.8070 (m-30) REVERT: a 126 ARG cc_start: 0.8493 (tmt-80) cc_final: 0.8249 (ttp80) REVERT: b 46 ARG cc_start: 0.7492 (mmm160) cc_final: 0.7164 (ttp-110) REVERT: b 128 LYS cc_start: 0.8056 (tttt) cc_final: 0.7725 (ttmm) REVERT: b 275 SER cc_start: 0.8762 (m) cc_final: 0.8382 (t) REVERT: b 311 GLU cc_start: 0.7923 (pm20) cc_final: 0.7584 (pm20) REVERT: b 422 GLN cc_start: 0.8599 (tp40) cc_final: 0.8234 (tm-30) REVERT: b 430 LEU cc_start: 0.8817 (mt) cc_final: 0.8529 (mp) REVERT: b 445 LYS cc_start: 0.7900 (mttm) cc_final: 0.6608 (pttt) REVERT: b 487 ARG cc_start: 0.7830 (mtt-85) cc_final: 0.6112 (ptt90) REVERT: b 491 LYS cc_start: 0.7542 (tttt) cc_final: 0.6962 (mtmt) REVERT: c 32 LYS cc_start: 0.8221 (ptpt) cc_final: 0.7074 (mmtm) REVERT: c 33 LYS cc_start: 0.6051 (mmtt) cc_final: 0.4785 (mmtm) REVERT: c 64 GLU cc_start: 0.7950 (tt0) cc_final: 0.7538 (tt0) REVERT: c 114 ARG cc_start: 0.8168 (ttp-110) cc_final: 0.7841 (ttm110) REVERT: c 124 GLU cc_start: 0.7994 (mm-30) cc_final: 0.7534 (mp0) REVERT: c 129 LEU cc_start: 0.6431 (mp) cc_final: 0.6221 (mp) REVERT: d 75 ASP cc_start: 0.6566 (m-30) cc_final: 0.6166 (m-30) REVERT: d 106 ASN cc_start: 0.8452 (m-40) cc_final: 0.8235 (m-40) REVERT: d 160 TYR cc_start: 0.8364 (OUTLIER) cc_final: 0.6578 (t80) REVERT: d 175 ASP cc_start: 0.7640 (m-30) cc_final: 0.7317 (m-30) REVERT: d 218 LYS cc_start: 0.8166 (tttt) cc_final: 0.7623 (ttmt) REVERT: d 221 THR cc_start: 0.8661 (m) cc_final: 0.8271 (p) REVERT: d 244 MET cc_start: 0.8226 (OUTLIER) cc_final: 0.7864 (ptp) REVERT: d 297 TYR cc_start: 0.8929 (m-80) cc_final: 0.8390 (m-80) REVERT: d 378 ASP cc_start: 0.7926 (t0) cc_final: 0.7644 (t0) REVERT: d 422 GLN cc_start: 0.8625 (tm-30) cc_final: 0.8119 (tm-30) REVERT: d 423 ARG cc_start: 0.7428 (ttm110) cc_final: 0.6803 (ttm110) REVERT: d 445 LYS cc_start: 0.7329 (mttm) cc_final: 0.6517 (tttp) REVERT: d 473 LEU cc_start: 0.8519 (OUTLIER) cc_final: 0.8166 (pp) REVERT: d 474 ARG cc_start: 0.7960 (tpt-90) cc_final: 0.7610 (tpt-90) outliers start: 214 outliers final: 152 residues processed: 1538 average time/residue: 0.6815 time to fit residues: 1789.0463 Evaluate side-chains 1561 residues out of total 7410 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 182 poor density : 1379 time to evaluate : 6.189 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 85 VAL Chi-restraints excluded: chain A residue 95 LEU Chi-restraints excluded: chain A residue 99 ILE Chi-restraints excluded: chain A residue 129 LEU Chi-restraints excluded: chain A residue 133 LEU Chi-restraints excluded: chain B residue 137 THR Chi-restraints excluded: chain B residue 267 GLU Chi-restraints excluded: chain B residue 331 CYS Chi-restraints excluded: chain B residue 473 LEU Chi-restraints excluded: chain C residue 4 THR Chi-restraints excluded: chain C residue 27 LEU Chi-restraints excluded: chain C residue 43 MET Chi-restraints excluded: chain C residue 57 VAL Chi-restraints excluded: chain C residue 95 LEU Chi-restraints excluded: chain C residue 133 LEU Chi-restraints excluded: chain D residue 112 GLU Chi-restraints excluded: chain D residue 137 THR Chi-restraints excluded: chain D residue 244 MET Chi-restraints excluded: chain D residue 308 SER Chi-restraints excluded: chain D residue 322 THR Chi-restraints excluded: chain D residue 331 CYS Chi-restraints excluded: chain D residue 412 ILE Chi-restraints excluded: chain D residue 430 LEU Chi-restraints excluded: chain D residue 473 LEU Chi-restraints excluded: chain E residue 22 GLU Chi-restraints excluded: chain E residue 27 LEU Chi-restraints excluded: chain E residue 133 LEU Chi-restraints excluded: chain F residue 62 ASP Chi-restraints excluded: chain F residue 244 MET Chi-restraints excluded: chain F residue 308 SER Chi-restraints excluded: chain F residue 329 MET Chi-restraints excluded: chain F residue 354 LEU Chi-restraints excluded: chain F residue 394 LEU Chi-restraints excluded: chain F residue 441 THR Chi-restraints excluded: chain F residue 473 LEU Chi-restraints excluded: chain G residue 4 THR Chi-restraints excluded: chain G residue 36 LEU Chi-restraints excluded: chain G residue 57 VAL Chi-restraints excluded: chain G residue 81 VAL Chi-restraints excluded: chain G residue 133 LEU Chi-restraints excluded: chain H residue 132 LYS Chi-restraints excluded: chain H residue 137 THR Chi-restraints excluded: chain H residue 189 MET Chi-restraints excluded: chain H residue 256 LYS Chi-restraints excluded: chain H residue 302 ARG Chi-restraints excluded: chain H residue 403 TYR Chi-restraints excluded: chain H residue 412 ILE Chi-restraints excluded: chain H residue 430 LEU Chi-restraints excluded: chain H residue 473 LEU Chi-restraints excluded: chain I residue 27 LEU Chi-restraints excluded: chain I residue 85 VAL Chi-restraints excluded: chain I residue 133 LEU Chi-restraints excluded: chain J residue 137 THR Chi-restraints excluded: chain J residue 189 MET Chi-restraints excluded: chain J residue 308 SER Chi-restraints excluded: chain J residue 331 CYS Chi-restraints excluded: chain J residue 354 LEU Chi-restraints excluded: chain J residue 412 ILE Chi-restraints excluded: chain J residue 441 THR Chi-restraints excluded: chain J residue 473 LEU Chi-restraints excluded: chain K residue 4 THR Chi-restraints excluded: chain K residue 14 ASN Chi-restraints excluded: chain K residue 22 GLU Chi-restraints excluded: chain K residue 27 LEU Chi-restraints excluded: chain K residue 57 VAL Chi-restraints excluded: chain K residue 81 VAL Chi-restraints excluded: chain K residue 133 LEU Chi-restraints excluded: chain L residue 62 ASP Chi-restraints excluded: chain L residue 90 ASP Chi-restraints excluded: chain L residue 137 THR Chi-restraints excluded: chain L residue 302 ARG Chi-restraints excluded: chain L residue 322 THR Chi-restraints excluded: chain L residue 412 ILE Chi-restraints excluded: chain L residue 430 LEU Chi-restraints excluded: chain L residue 441 THR Chi-restraints excluded: chain L residue 473 LEU Chi-restraints excluded: chain M residue 14 ASN Chi-restraints excluded: chain M residue 22 GLU Chi-restraints excluded: chain M residue 27 LEU Chi-restraints excluded: chain M residue 133 LEU Chi-restraints excluded: chain N residue 62 ASP Chi-restraints excluded: chain N residue 90 ASP Chi-restraints excluded: chain N residue 137 THR Chi-restraints excluded: chain N residue 302 ARG Chi-restraints excluded: chain N residue 308 SER Chi-restraints excluded: chain N residue 331 CYS Chi-restraints excluded: chain N residue 394 LEU Chi-restraints excluded: chain N residue 403 TYR Chi-restraints excluded: chain N residue 412 ILE Chi-restraints excluded: chain N residue 441 THR Chi-restraints excluded: chain N residue 473 LEU Chi-restraints excluded: chain O residue 4 THR Chi-restraints excluded: chain O residue 27 LEU Chi-restraints excluded: chain O residue 57 VAL Chi-restraints excluded: chain O residue 74 LEU Chi-restraints excluded: chain O residue 81 VAL Chi-restraints excluded: chain O residue 133 LEU Chi-restraints excluded: chain P residue 41 VAL Chi-restraints excluded: chain P residue 62 ASP Chi-restraints excluded: chain P residue 137 THR Chi-restraints excluded: chain P residue 237 SER Chi-restraints excluded: chain P residue 403 TYR Chi-restraints excluded: chain P residue 412 ILE Chi-restraints excluded: chain P residue 420 GLU Chi-restraints excluded: chain P residue 441 THR Chi-restraints excluded: chain P residue 473 LEU Chi-restraints excluded: chain Q residue 27 LEU Chi-restraints excluded: chain Q residue 99 ILE Chi-restraints excluded: chain Q residue 133 LEU Chi-restraints excluded: chain R residue 41 VAL Chi-restraints excluded: chain R residue 137 THR Chi-restraints excluded: chain R residue 244 MET Chi-restraints excluded: chain R residue 302 ARG Chi-restraints excluded: chain R residue 473 LEU Chi-restraints excluded: chain S residue 6 SER Chi-restraints excluded: chain S residue 14 ASN Chi-restraints excluded: chain S residue 27 LEU Chi-restraints excluded: chain S residue 57 VAL Chi-restraints excluded: chain S residue 74 LEU Chi-restraints excluded: chain S residue 81 VAL Chi-restraints excluded: chain S residue 95 LEU Chi-restraints excluded: chain S residue 100 THR Chi-restraints excluded: chain T residue 41 VAL Chi-restraints excluded: chain T residue 137 THR Chi-restraints excluded: chain T residue 302 ARG Chi-restraints excluded: chain T residue 329 MET Chi-restraints excluded: chain T residue 403 TYR Chi-restraints excluded: chain T residue 441 THR Chi-restraints excluded: chain T residue 459 GLU Chi-restraints excluded: chain T residue 473 LEU Chi-restraints excluded: chain U residue 27 LEU Chi-restraints excluded: chain U residue 43 MET Chi-restraints excluded: chain U residue 95 LEU Chi-restraints excluded: chain U residue 126 ARG Chi-restraints excluded: chain U residue 133 LEU Chi-restraints excluded: chain V residue 62 ASP Chi-restraints excluded: chain V residue 137 THR Chi-restraints excluded: chain V residue 244 MET Chi-restraints excluded: chain V residue 375 GLU Chi-restraints excluded: chain V residue 473 LEU Chi-restraints excluded: chain W residue 27 LEU Chi-restraints excluded: chain W residue 57 VAL Chi-restraints excluded: chain W residue 81 VAL Chi-restraints excluded: chain X residue 41 VAL Chi-restraints excluded: chain X residue 189 MET Chi-restraints excluded: chain X residue 329 MET Chi-restraints excluded: chain X residue 403 TYR Chi-restraints excluded: chain X residue 412 ILE Chi-restraints excluded: chain X residue 473 LEU Chi-restraints excluded: chain X residue 484 VAL Chi-restraints excluded: chain Y residue 22 GLU Chi-restraints excluded: chain Y residue 99 ILE Chi-restraints excluded: chain Y residue 133 LEU Chi-restraints excluded: chain Z residue 41 VAL Chi-restraints excluded: chain Z residue 62 ASP Chi-restraints excluded: chain Z residue 137 THR Chi-restraints excluded: chain Z residue 160 TYR Chi-restraints excluded: chain Z residue 244 MET Chi-restraints excluded: chain Z residue 441 THR Chi-restraints excluded: chain Z residue 473 LEU Chi-restraints excluded: chain a residue 14 ASN Chi-restraints excluded: chain a residue 19 VAL Chi-restraints excluded: chain a residue 27 LEU Chi-restraints excluded: chain a residue 57 VAL Chi-restraints excluded: chain b residue 112 GLU Chi-restraints excluded: chain b residue 137 THR Chi-restraints excluded: chain b residue 302 ARG Chi-restraints excluded: chain b residue 434 ASP Chi-restraints excluded: chain c residue 43 MET Chi-restraints excluded: chain c residue 74 LEU Chi-restraints excluded: chain c residue 81 VAL Chi-restraints excluded: chain c residue 133 LEU Chi-restraints excluded: chain d residue 62 ASP Chi-restraints excluded: chain d residue 137 THR Chi-restraints excluded: chain d residue 147 LEU Chi-restraints excluded: chain d residue 160 TYR Chi-restraints excluded: chain d residue 244 MET Chi-restraints excluded: chain d residue 288 VAL Chi-restraints excluded: chain d residue 331 CYS Chi-restraints excluded: chain d residue 434 ASP Chi-restraints excluded: chain d residue 441 THR Chi-restraints excluded: chain d residue 473 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 885 random chunks: chunk 775 optimal weight: 8.9990 chunk 817 optimal weight: 9.9990 chunk 745 optimal weight: 10.0000 chunk 794 optimal weight: 5.9990 chunk 816 optimal weight: 0.9980 chunk 478 optimal weight: 3.9990 chunk 346 optimal weight: 5.9990 chunk 624 optimal weight: 3.9990 chunk 243 optimal weight: 0.8980 chunk 718 optimal weight: 6.9990 chunk 751 optimal weight: 2.9990 overall best weight: 2.5786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 291 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 422 GLN ** O 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 422 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 20 GLN ** R 291 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 358 ASN ** R 422 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 14 ASN T 448 HIS V 208 GLN ** V 468 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 94 ASN Z 422 GLN ** c 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7940 moved from start: 0.3184 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 71625 Z= 0.219 Angle : 0.578 9.086 97080 Z= 0.293 Chirality : 0.043 0.239 10590 Planarity : 0.004 0.050 12705 Dihedral : 4.856 45.062 9678 Min Nonbonded Distance : 2.109 Molprobity Statistics. All-atom Clashscore : 10.72 Ramachandran Plot: Outliers : 0.51 % Allowed : 6.27 % Favored : 93.22 % Rotamer: Outliers : 3.00 % Allowed : 16.73 % Favored : 80.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.16 (0.09), residues: 8835 helix: 1.36 (0.09), residues: 3555 sheet: 0.32 (0.19), residues: 900 loop : -1.50 (0.09), residues: 4380 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.001 TRP N 98 HIS 0.003 0.000 HIS D 355 PHE 0.018 0.002 PHE W 83 TYR 0.013 0.001 TYR Z 148 ARG 0.009 0.000 ARG G 114 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17670 Ramachandran restraints generated. 8835 Oldfield, 0 Emsley, 8835 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17670 Ramachandran restraints generated. 8835 Oldfield, 0 Emsley, 8835 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1627 residues out of total 7410 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 222 poor density : 1405 time to evaluate : 6.179 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 32 LYS cc_start: 0.8133 (ptmt) cc_final: 0.7809 (ptpp) REVERT: A 49 LYS cc_start: 0.8778 (ttmm) cc_final: 0.8541 (ttpt) REVERT: B 77 LYS cc_start: 0.8537 (mmmt) cc_final: 0.7871 (mttm) REVERT: B 115 LYS cc_start: 0.8778 (mtmt) cc_final: 0.8524 (mtpt) REVERT: B 175 ASP cc_start: 0.7994 (m-30) cc_final: 0.7685 (m-30) REVERT: B 244 MET cc_start: 0.7959 (ptp) cc_final: 0.7709 (ptp) REVERT: B 267 GLU cc_start: 0.7851 (OUTLIER) cc_final: 0.7401 (tt0) REVERT: B 377 ASP cc_start: 0.7178 (m-30) cc_final: 0.6826 (m-30) REVERT: B 404 LEU cc_start: 0.8849 (tp) cc_final: 0.8643 (mt) REVERT: B 422 GLN cc_start: 0.8302 (tp40) cc_final: 0.7790 (tm-30) REVERT: B 429 ILE cc_start: 0.8224 (tp) cc_final: 0.7956 (tp) REVERT: B 432 TYR cc_start: 0.8051 (m-80) cc_final: 0.7615 (m-80) REVERT: B 474 ARG cc_start: 0.7989 (ttt-90) cc_final: 0.6472 (tpp-160) REVERT: B 477 TYR cc_start: 0.8422 (m-10) cc_final: 0.7871 (m-10) REVERT: C 43 MET cc_start: 0.8974 (OUTLIER) cc_final: 0.8592 (mpp) REVERT: C 80 ARG cc_start: 0.7873 (ptm-80) cc_final: 0.7429 (ptm160) REVERT: C 124 GLU cc_start: 0.8370 (mm-30) cc_final: 0.7662 (tt0) REVERT: D 75 ASP cc_start: 0.6927 (m-30) cc_final: 0.6662 (m-30) REVERT: D 86 MET cc_start: 0.8744 (mtp) cc_final: 0.8396 (mtp) REVERT: D 151 GLU cc_start: 0.8222 (mm-30) cc_final: 0.7591 (mm-30) REVERT: D 202 MET cc_start: 0.8324 (mmt) cc_final: 0.7922 (mmt) REVERT: D 221 THR cc_start: 0.8498 (m) cc_final: 0.8094 (p) REVERT: D 244 MET cc_start: 0.7750 (OUTLIER) cc_final: 0.7332 (ptp) REVERT: D 315 LEU cc_start: 0.9146 (mt) cc_final: 0.8878 (mt) REVERT: D 422 GLN cc_start: 0.8048 (tp40) cc_final: 0.7685 (tt0) REVERT: D 477 TYR cc_start: 0.8282 (m-10) cc_final: 0.7865 (m-80) REVERT: E 27 LEU cc_start: 0.8335 (OUTLIER) cc_final: 0.7861 (pp) REVERT: E 94 ASN cc_start: 0.8135 (m-40) cc_final: 0.7712 (m-40) REVERT: E 124 GLU cc_start: 0.8414 (mm-30) cc_final: 0.7641 (mp0) REVERT: F 77 LYS cc_start: 0.8156 (mmtp) cc_final: 0.7842 (mtpt) REVERT: F 78 LEU cc_start: 0.7504 (mt) cc_final: 0.7252 (mt) REVERT: F 93 GLN cc_start: 0.8087 (tt0) cc_final: 0.7851 (pt0) REVERT: F 111 ASP cc_start: 0.8052 (p0) cc_final: 0.7840 (p0) REVERT: F 244 MET cc_start: 0.7809 (OUTLIER) cc_final: 0.6984 (ptp) REVERT: F 473 LEU cc_start: 0.8537 (OUTLIER) cc_final: 0.8115 (pp) REVERT: G 77 MET cc_start: 0.8058 (mtp) cc_final: 0.7803 (mtp) REVERT: H 46 ARG cc_start: 0.7567 (mmm160) cc_final: 0.7289 (mtp180) REVERT: H 77 LYS cc_start: 0.8256 (mmtp) cc_final: 0.7886 (mtpp) REVERT: H 86 MET cc_start: 0.8475 (mtp) cc_final: 0.8179 (mtp) REVERT: H 115 LYS cc_start: 0.8824 (mtmt) cc_final: 0.8252 (mtmt) REVERT: H 313 GLN cc_start: 0.8421 (mt0) cc_final: 0.8182 (mt0) REVERT: H 403 TYR cc_start: 0.8076 (OUTLIER) cc_final: 0.7766 (m-10) REVERT: I 27 LEU cc_start: 0.8338 (OUTLIER) cc_final: 0.8051 (pp) REVERT: I 66 ASP cc_start: 0.7552 (p0) cc_final: 0.7351 (p0) REVERT: J 77 LYS cc_start: 0.8071 (mmtp) cc_final: 0.7402 (mttm) REVERT: J 128 LYS cc_start: 0.8065 (tttt) cc_final: 0.7784 (tttp) REVERT: J 208 GLN cc_start: 0.8271 (mm-40) cc_final: 0.8024 (mm110) REVERT: J 259 PRO cc_start: 0.8559 (Cg_endo) cc_final: 0.8252 (Cg_exo) REVERT: J 416 LYS cc_start: 0.8710 (mmtt) cc_final: 0.7258 (mtmt) REVERT: J 473 LEU cc_start: 0.8256 (OUTLIER) cc_final: 0.7871 (pp) REVERT: J 474 ARG cc_start: 0.7750 (ttt-90) cc_final: 0.6038 (ttt90) REVERT: K 80 ARG cc_start: 0.7415 (ptm-80) cc_final: 0.6826 (ptm160) REVERT: K 114 ARG cc_start: 0.7809 (mtm110) cc_final: 0.7329 (mtm-85) REVERT: L 77 LYS cc_start: 0.8543 (mmtp) cc_final: 0.8186 (mtpp) REVERT: L 95 GLU cc_start: 0.8022 (tt0) cc_final: 0.7789 (pt0) REVERT: L 204 MET cc_start: 0.8551 (mtp) cc_final: 0.8220 (mtp) REVERT: L 311 GLU cc_start: 0.7664 (pm20) cc_final: 0.7432 (mp0) REVERT: L 422 GLN cc_start: 0.7851 (tp-100) cc_final: 0.7546 (tm-30) REVERT: L 429 ILE cc_start: 0.8619 (tp) cc_final: 0.8245 (tp) REVERT: L 474 ARG cc_start: 0.7859 (ttt-90) cc_final: 0.7558 (tmt170) REVERT: L 491 LYS cc_start: 0.7686 (tttt) cc_final: 0.7298 (tttt) REVERT: M 27 LEU cc_start: 0.8449 (OUTLIER) cc_final: 0.8014 (pp) REVERT: M 40 MET cc_start: 0.8145 (ttm) cc_final: 0.7535 (ttm) REVERT: M 45 ASP cc_start: 0.7735 (t0) cc_final: 0.7483 (t0) REVERT: M 66 ASP cc_start: 0.7789 (p0) cc_final: 0.7568 (p0) REVERT: M 124 GLU cc_start: 0.8357 (mm-30) cc_final: 0.8034 (mp0) REVERT: N 77 LYS cc_start: 0.7959 (mmtp) cc_final: 0.7735 (mttp) REVERT: N 311 GLU cc_start: 0.8136 (pm20) cc_final: 0.7823 (pm20) REVERT: N 403 TYR cc_start: 0.8153 (OUTLIER) cc_final: 0.7695 (m-10) REVERT: N 423 ARG cc_start: 0.7647 (ttm110) cc_final: 0.7433 (ttm-80) REVERT: N 432 TYR cc_start: 0.8176 (m-80) cc_final: 0.7868 (m-80) REVERT: N 471 PHE cc_start: 0.8796 (m-80) cc_final: 0.8541 (m-80) REVERT: N 472 PHE cc_start: 0.8924 (m-80) cc_final: 0.8573 (m-80) REVERT: N 473 LEU cc_start: 0.8392 (OUTLIER) cc_final: 0.7877 (pp) REVERT: O 15 ARG cc_start: 0.7861 (mtm-85) cc_final: 0.7598 (mtm180) REVERT: P 86 MET cc_start: 0.8796 (mtm) cc_final: 0.8296 (mtp) REVERT: P 151 GLU cc_start: 0.8067 (mm-30) cc_final: 0.7481 (mm-30) REVERT: P 275 SER cc_start: 0.8765 (m) cc_final: 0.8507 (t) REVERT: P 422 GLN cc_start: 0.8298 (tp40) cc_final: 0.7623 (tm-30) REVERT: P 429 ILE cc_start: 0.8542 (tp) cc_final: 0.8184 (tp) REVERT: P 430 LEU cc_start: 0.8501 (mt) cc_final: 0.8193 (mt) REVERT: Q 24 ASP cc_start: 0.8111 (p0) cc_final: 0.7856 (p0) REVERT: Q 27 LEU cc_start: 0.8925 (OUTLIER) cc_final: 0.8557 (pp) REVERT: Q 32 LYS cc_start: 0.8365 (ptpt) cc_final: 0.6682 (mmtt) REVERT: Q 124 GLU cc_start: 0.7788 (mm-30) cc_final: 0.7438 (tt0) REVERT: R 79 THR cc_start: 0.8395 (m) cc_final: 0.8099 (m) REVERT: R 106 ASN cc_start: 0.8373 (m-40) cc_final: 0.8118 (m-40) REVERT: R 208 GLN cc_start: 0.8164 (mm-40) cc_final: 0.7922 (mm-40) REVERT: R 244 MET cc_start: 0.7491 (OUTLIER) cc_final: 0.7238 (ptp) REVERT: R 302 ARG cc_start: 0.8438 (ptp-170) cc_final: 0.8191 (ptp-170) REVERT: R 351 MET cc_start: 0.8742 (mtp) cc_final: 0.8491 (mtp) REVERT: R 433 VAL cc_start: 0.7653 (t) cc_final: 0.7386 (m) REVERT: R 473 LEU cc_start: 0.8353 (OUTLIER) cc_final: 0.7967 (pp) REVERT: R 477 TYR cc_start: 0.8523 (m-10) cc_final: 0.8261 (m-10) REVERT: S 13 ARG cc_start: 0.8839 (ptp90) cc_final: 0.7831 (ttp80) REVERT: S 24 ASP cc_start: 0.8185 (p0) cc_final: 0.7975 (p0) REVERT: S 32 LYS cc_start: 0.8392 (ptpt) cc_final: 0.7576 (mmtt) REVERT: T 86 MET cc_start: 0.8575 (mtm) cc_final: 0.8213 (mtm) REVERT: T 128 LYS cc_start: 0.8241 (tttt) cc_final: 0.7931 (tttm) REVERT: T 189 MET cc_start: 0.8301 (ptm) cc_final: 0.7955 (ptm) REVERT: T 267 GLU cc_start: 0.6618 (tt0) cc_final: 0.6169 (tt0) REVERT: T 274 SER cc_start: 0.7840 (m) cc_final: 0.7582 (m) REVERT: T 302 ARG cc_start: 0.8316 (OUTLIER) cc_final: 0.7733 (ptp-170) REVERT: T 311 GLU cc_start: 0.8049 (pm20) cc_final: 0.7718 (pt0) REVERT: T 422 GLN cc_start: 0.8340 (tp40) cc_final: 0.7718 (tm-30) REVERT: T 430 LEU cc_start: 0.8637 (tp) cc_final: 0.8309 (mp) REVERT: T 441 THR cc_start: 0.5598 (OUTLIER) cc_final: 0.5207 (p) REVERT: T 487 ARG cc_start: 0.8033 (mtt-85) cc_final: 0.5839 (ptt180) REVERT: U 24 ASP cc_start: 0.8160 (p0) cc_final: 0.7951 (p0) REVERT: U 32 LYS cc_start: 0.8530 (ptpt) cc_final: 0.7074 (mmtt) REVERT: U 33 LYS cc_start: 0.8010 (mttm) cc_final: 0.7349 (mppt) REVERT: U 40 MET cc_start: 0.8123 (OUTLIER) cc_final: 0.7505 (ttm) REVERT: U 126 ARG cc_start: 0.8109 (OUTLIER) cc_final: 0.7566 (tmt170) REVERT: V 106 ASN cc_start: 0.8500 (m-40) cc_final: 0.8233 (m-40) REVERT: V 128 LYS cc_start: 0.8227 (mptt) cc_final: 0.7947 (mmtm) REVERT: V 202 MET cc_start: 0.8526 (mmt) cc_final: 0.8227 (mmt) REVERT: V 262 GLU cc_start: 0.7245 (tp30) cc_final: 0.6617 (tp30) REVERT: V 430 LEU cc_start: 0.8709 (mt) cc_final: 0.8509 (mm) REVERT: V 432 TYR cc_start: 0.8371 (m-80) cc_final: 0.8003 (m-80) REVERT: V 445 LYS cc_start: 0.7197 (mttm) cc_final: 0.6414 (tttp) REVERT: V 456 VAL cc_start: 0.9115 (t) cc_final: 0.8726 (m) REVERT: V 459 GLU cc_start: 0.7411 (tt0) cc_final: 0.7134 (tp30) REVERT: V 470 LYS cc_start: 0.8845 (mttt) cc_final: 0.8624 (mttm) REVERT: V 473 LEU cc_start: 0.8192 (OUTLIER) cc_final: 0.7768 (pp) REVERT: V 487 ARG cc_start: 0.8054 (mtt-85) cc_final: 0.6431 (ptt90) REVERT: W 15 ARG cc_start: 0.7412 (mtm-85) cc_final: 0.7084 (mtm180) REVERT: W 32 LYS cc_start: 0.8773 (ptpt) cc_final: 0.7852 (mmtt) REVERT: W 77 MET cc_start: 0.7974 (ttm) cc_final: 0.7689 (mtp) REVERT: W 80 ARG cc_start: 0.7692 (ptm-80) cc_final: 0.7257 (ptm160) REVERT: X 275 SER cc_start: 0.8797 (m) cc_final: 0.8447 (t) REVERT: X 403 TYR cc_start: 0.8135 (OUTLIER) cc_final: 0.7801 (m-10) REVERT: X 445 LYS cc_start: 0.7903 (mttm) cc_final: 0.6846 (pttp) REVERT: X 487 ARG cc_start: 0.7893 (mtt-85) cc_final: 0.6559 (mtm180) REVERT: Y 32 LYS cc_start: 0.8662 (ptpt) cc_final: 0.7675 (mmmt) REVERT: Y 40 MET cc_start: 0.8214 (ttm) cc_final: 0.7778 (ttm) REVERT: Z 106 ASN cc_start: 0.8524 (m-40) cc_final: 0.8297 (m-40) REVERT: Z 160 TYR cc_start: 0.8169 (OUTLIER) cc_final: 0.6642 (t80) REVERT: Z 244 MET cc_start: 0.8084 (OUTLIER) cc_final: 0.7644 (ptm) REVERT: Z 262 GLU cc_start: 0.7284 (mm-30) cc_final: 0.6535 (tp30) REVERT: Z 297 TYR cc_start: 0.8872 (m-80) cc_final: 0.7944 (m-80) REVERT: Z 420 GLU cc_start: 0.7156 (tp30) cc_final: 0.6909 (mt-10) REVERT: Z 459 GLU cc_start: 0.7332 (tp30) cc_final: 0.7056 (tp30) REVERT: Z 473 LEU cc_start: 0.8197 (OUTLIER) cc_final: 0.7771 (pp) REVERT: Z 474 ARG cc_start: 0.7659 (tpt-90) cc_final: 0.7177 (tpt-90) REVERT: a 27 LEU cc_start: 0.8442 (OUTLIER) cc_final: 0.8015 (pp) REVERT: a 32 LYS cc_start: 0.8231 (ptpt) cc_final: 0.7496 (mmtt) REVERT: a 71 ASP cc_start: 0.8447 (m-30) cc_final: 0.8074 (m-30) REVERT: a 133 LEU cc_start: 0.7639 (OUTLIER) cc_final: 0.7395 (tp) REVERT: b 46 ARG cc_start: 0.7402 (mmm160) cc_final: 0.7188 (ttp-110) REVERT: b 128 LYS cc_start: 0.8063 (tttt) cc_final: 0.7730 (ttmm) REVERT: b 182 MET cc_start: 0.8534 (mmm) cc_final: 0.8257 (mmm) REVERT: b 275 SER cc_start: 0.8745 (m) cc_final: 0.8371 (t) REVERT: b 311 GLU cc_start: 0.7933 (pm20) cc_final: 0.7581 (pm20) REVERT: b 422 GLN cc_start: 0.8634 (tp40) cc_final: 0.8391 (tm-30) REVERT: b 430 LEU cc_start: 0.8781 (mt) cc_final: 0.8526 (mp) REVERT: b 445 LYS cc_start: 0.7856 (mttm) cc_final: 0.6583 (pttt) REVERT: b 487 ARG cc_start: 0.7921 (mtt-85) cc_final: 0.6174 (ptt90) REVERT: b 491 LYS cc_start: 0.7505 (tttt) cc_final: 0.6877 (mtmt) REVERT: c 32 LYS cc_start: 0.8213 (ptpt) cc_final: 0.7068 (mmtm) REVERT: c 33 LYS cc_start: 0.6066 (mmtt) cc_final: 0.4843 (mmtm) REVERT: c 64 GLU cc_start: 0.7951 (tt0) cc_final: 0.7519 (tt0) REVERT: c 114 ARG cc_start: 0.8160 (ttp-110) cc_final: 0.7858 (ttm110) REVERT: c 124 GLU cc_start: 0.7937 (mm-30) cc_final: 0.7595 (mp0) REVERT: d 75 ASP cc_start: 0.6569 (m-30) cc_final: 0.6151 (m-30) REVERT: d 106 ASN cc_start: 0.8385 (m-40) cc_final: 0.8162 (m-40) REVERT: d 160 TYR cc_start: 0.8361 (OUTLIER) cc_final: 0.6615 (t80) REVERT: d 175 ASP cc_start: 0.7618 (m-30) cc_final: 0.7313 (m-30) REVERT: d 218 LYS cc_start: 0.8160 (tttt) cc_final: 0.7619 (ttmt) REVERT: d 221 THR cc_start: 0.8662 (m) cc_final: 0.8272 (p) REVERT: d 244 MET cc_start: 0.8211 (OUTLIER) cc_final: 0.7861 (ptp) REVERT: d 297 TYR cc_start: 0.8935 (m-80) cc_final: 0.8399 (m-80) REVERT: d 378 ASP cc_start: 0.8048 (t0) cc_final: 0.7794 (t0) REVERT: d 422 GLN cc_start: 0.8655 (tm-30) cc_final: 0.8163 (tm-30) REVERT: d 423 ARG cc_start: 0.7446 (ttm110) cc_final: 0.6835 (ttm110) REVERT: d 445 LYS cc_start: 0.7312 (mttm) cc_final: 0.6514 (tttp) REVERT: d 473 LEU cc_start: 0.8513 (OUTLIER) cc_final: 0.8130 (pp) REVERT: d 474 ARG cc_start: 0.7976 (tpt-90) cc_final: 0.7641 (tpt-90) outliers start: 222 outliers final: 165 residues processed: 1530 average time/residue: 0.6866 time to fit residues: 1787.5389 Evaluate side-chains 1564 residues out of total 7410 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 194 poor density : 1370 time to evaluate : 6.299 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 85 VAL Chi-restraints excluded: chain A residue 95 LEU Chi-restraints excluded: chain A residue 99 ILE Chi-restraints excluded: chain A residue 129 LEU Chi-restraints excluded: chain A residue 133 LEU Chi-restraints excluded: chain B residue 95 GLU Chi-restraints excluded: chain B residue 137 THR Chi-restraints excluded: chain B residue 267 GLU Chi-restraints excluded: chain B residue 274 SER Chi-restraints excluded: chain B residue 331 CYS Chi-restraints excluded: chain B residue 354 LEU Chi-restraints excluded: chain B residue 473 LEU Chi-restraints excluded: chain C residue 4 THR Chi-restraints excluded: chain C residue 22 GLU Chi-restraints excluded: chain C residue 27 LEU Chi-restraints excluded: chain C residue 43 MET Chi-restraints excluded: chain C residue 57 VAL Chi-restraints excluded: chain C residue 95 LEU Chi-restraints excluded: chain C residue 133 LEU Chi-restraints excluded: chain D residue 112 GLU Chi-restraints excluded: chain D residue 137 THR Chi-restraints excluded: chain D residue 244 MET Chi-restraints excluded: chain D residue 275 SER Chi-restraints excluded: chain D residue 308 SER Chi-restraints excluded: chain D residue 322 THR Chi-restraints excluded: chain D residue 331 CYS Chi-restraints excluded: chain D residue 412 ILE Chi-restraints excluded: chain D residue 430 LEU Chi-restraints excluded: chain D residue 434 ASP Chi-restraints excluded: chain D residue 473 LEU Chi-restraints excluded: chain E residue 22 GLU Chi-restraints excluded: chain E residue 27 LEU Chi-restraints excluded: chain E residue 133 LEU Chi-restraints excluded: chain F residue 62 ASP Chi-restraints excluded: chain F residue 244 MET Chi-restraints excluded: chain F residue 288 VAL Chi-restraints excluded: chain F residue 308 SER Chi-restraints excluded: chain F residue 329 MET Chi-restraints excluded: chain F residue 354 LEU Chi-restraints excluded: chain F residue 394 LEU Chi-restraints excluded: chain F residue 403 TYR Chi-restraints excluded: chain F residue 441 THR Chi-restraints excluded: chain F residue 473 LEU Chi-restraints excluded: chain G residue 4 THR Chi-restraints excluded: chain G residue 36 LEU Chi-restraints excluded: chain G residue 57 VAL Chi-restraints excluded: chain G residue 81 VAL Chi-restraints excluded: chain G residue 133 LEU Chi-restraints excluded: chain H residue 132 LYS Chi-restraints excluded: chain H residue 137 THR Chi-restraints excluded: chain H residue 189 MET Chi-restraints excluded: chain H residue 256 LYS Chi-restraints excluded: chain H residue 302 ARG Chi-restraints excluded: chain H residue 403 TYR Chi-restraints excluded: chain H residue 412 ILE Chi-restraints excluded: chain H residue 430 LEU Chi-restraints excluded: chain H residue 473 LEU Chi-restraints excluded: chain I residue 27 LEU Chi-restraints excluded: chain I residue 85 VAL Chi-restraints excluded: chain I residue 133 LEU Chi-restraints excluded: chain J residue 62 ASP Chi-restraints excluded: chain J residue 137 THR Chi-restraints excluded: chain J residue 189 MET Chi-restraints excluded: chain J residue 308 SER Chi-restraints excluded: chain J residue 331 CYS Chi-restraints excluded: chain J residue 354 LEU Chi-restraints excluded: chain J residue 412 ILE Chi-restraints excluded: chain J residue 441 THR Chi-restraints excluded: chain J residue 473 LEU Chi-restraints excluded: chain K residue 4 THR Chi-restraints excluded: chain K residue 14 ASN Chi-restraints excluded: chain K residue 22 GLU Chi-restraints excluded: chain K residue 27 LEU Chi-restraints excluded: chain K residue 57 VAL Chi-restraints excluded: chain K residue 81 VAL Chi-restraints excluded: chain K residue 133 LEU Chi-restraints excluded: chain L residue 62 ASP Chi-restraints excluded: chain L residue 90 ASP Chi-restraints excluded: chain L residue 137 THR Chi-restraints excluded: chain L residue 209 GLU Chi-restraints excluded: chain L residue 302 ARG Chi-restraints excluded: chain L residue 322 THR Chi-restraints excluded: chain L residue 412 ILE Chi-restraints excluded: chain L residue 430 LEU Chi-restraints excluded: chain L residue 441 THR Chi-restraints excluded: chain L residue 473 LEU Chi-restraints excluded: chain M residue 14 ASN Chi-restraints excluded: chain M residue 22 GLU Chi-restraints excluded: chain M residue 27 LEU Chi-restraints excluded: chain M residue 133 LEU Chi-restraints excluded: chain N residue 62 ASP Chi-restraints excluded: chain N residue 90 ASP Chi-restraints excluded: chain N residue 137 THR Chi-restraints excluded: chain N residue 302 ARG Chi-restraints excluded: chain N residue 308 SER Chi-restraints excluded: chain N residue 331 CYS Chi-restraints excluded: chain N residue 394 LEU Chi-restraints excluded: chain N residue 403 TYR Chi-restraints excluded: chain N residue 412 ILE Chi-restraints excluded: chain N residue 441 THR Chi-restraints excluded: chain N residue 473 LEU Chi-restraints excluded: chain O residue 4 THR Chi-restraints excluded: chain O residue 27 LEU Chi-restraints excluded: chain O residue 57 VAL Chi-restraints excluded: chain O residue 74 LEU Chi-restraints excluded: chain O residue 81 VAL Chi-restraints excluded: chain O residue 133 LEU Chi-restraints excluded: chain P residue 41 VAL Chi-restraints excluded: chain P residue 62 ASP Chi-restraints excluded: chain P residue 137 THR Chi-restraints excluded: chain P residue 237 SER Chi-restraints excluded: chain P residue 329 MET Chi-restraints excluded: chain P residue 403 TYR Chi-restraints excluded: chain P residue 412 ILE Chi-restraints excluded: chain P residue 420 GLU Chi-restraints excluded: chain P residue 441 THR Chi-restraints excluded: chain P residue 473 LEU Chi-restraints excluded: chain Q residue 27 LEU Chi-restraints excluded: chain Q residue 99 ILE Chi-restraints excluded: chain Q residue 133 LEU Chi-restraints excluded: chain R residue 41 VAL Chi-restraints excluded: chain R residue 137 THR Chi-restraints excluded: chain R residue 244 MET Chi-restraints excluded: chain R residue 473 LEU Chi-restraints excluded: chain S residue 6 SER Chi-restraints excluded: chain S residue 27 LEU Chi-restraints excluded: chain S residue 57 VAL Chi-restraints excluded: chain S residue 74 LEU Chi-restraints excluded: chain S residue 81 VAL Chi-restraints excluded: chain S residue 95 LEU Chi-restraints excluded: chain S residue 100 THR Chi-restraints excluded: chain T residue 41 VAL Chi-restraints excluded: chain T residue 137 THR Chi-restraints excluded: chain T residue 302 ARG Chi-restraints excluded: chain T residue 329 MET Chi-restraints excluded: chain T residue 403 TYR Chi-restraints excluded: chain T residue 441 THR Chi-restraints excluded: chain T residue 459 GLU Chi-restraints excluded: chain T residue 473 LEU Chi-restraints excluded: chain U residue 40 MET Chi-restraints excluded: chain U residue 43 MET Chi-restraints excluded: chain U residue 95 LEU Chi-restraints excluded: chain U residue 126 ARG Chi-restraints excluded: chain U residue 133 LEU Chi-restraints excluded: chain V residue 62 ASP Chi-restraints excluded: chain V residue 118 VAL Chi-restraints excluded: chain V residue 137 THR Chi-restraints excluded: chain V residue 375 GLU Chi-restraints excluded: chain V residue 473 LEU Chi-restraints excluded: chain W residue 27 LEU Chi-restraints excluded: chain W residue 57 VAL Chi-restraints excluded: chain W residue 81 VAL Chi-restraints excluded: chain X residue 41 VAL Chi-restraints excluded: chain X residue 74 LEU Chi-restraints excluded: chain X residue 79 THR Chi-restraints excluded: chain X residue 137 THR Chi-restraints excluded: chain X residue 189 MET Chi-restraints excluded: chain X residue 329 MET Chi-restraints excluded: chain X residue 351 MET Chi-restraints excluded: chain X residue 403 TYR Chi-restraints excluded: chain X residue 412 ILE Chi-restraints excluded: chain X residue 473 LEU Chi-restraints excluded: chain Y residue 36 LEU Chi-restraints excluded: chain Y residue 99 ILE Chi-restraints excluded: chain Y residue 133 LEU Chi-restraints excluded: chain Z residue 41 VAL Chi-restraints excluded: chain Z residue 62 ASP Chi-restraints excluded: chain Z residue 137 THR Chi-restraints excluded: chain Z residue 160 TYR Chi-restraints excluded: chain Z residue 244 MET Chi-restraints excluded: chain Z residue 441 THR Chi-restraints excluded: chain Z residue 473 LEU Chi-restraints excluded: chain a residue 14 ASN Chi-restraints excluded: chain a residue 19 VAL Chi-restraints excluded: chain a residue 27 LEU Chi-restraints excluded: chain a residue 57 VAL Chi-restraints excluded: chain a residue 133 LEU Chi-restraints excluded: chain b residue 112 GLU Chi-restraints excluded: chain b residue 125 GLU Chi-restraints excluded: chain b residue 137 THR Chi-restraints excluded: chain b residue 302 ARG Chi-restraints excluded: chain b residue 434 ASP Chi-restraints excluded: chain c residue 43 MET Chi-restraints excluded: chain c residue 74 LEU Chi-restraints excluded: chain c residue 133 LEU Chi-restraints excluded: chain d residue 62 ASP Chi-restraints excluded: chain d residue 160 TYR Chi-restraints excluded: chain d residue 244 MET Chi-restraints excluded: chain d residue 288 VAL Chi-restraints excluded: chain d residue 322 THR Chi-restraints excluded: chain d residue 331 CYS Chi-restraints excluded: chain d residue 434 ASP Chi-restraints excluded: chain d residue 441 THR Chi-restraints excluded: chain d residue 473 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 885 random chunks: chunk 792 optimal weight: 0.0770 chunk 521 optimal weight: 1.9990 chunk 840 optimal weight: 8.9990 chunk 513 optimal weight: 5.9990 chunk 398 optimal weight: 5.9990 chunk 584 optimal weight: 0.0000 chunk 881 optimal weight: 7.9990 chunk 811 optimal weight: 10.0000 chunk 702 optimal weight: 7.9990 chunk 72 optimal weight: 5.9990 chunk 542 optimal weight: 2.9990 overall best weight: 2.2148 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 291 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 208 GLN ** G 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 35 GLN P 208 GLN P 402 HIS ** P 422 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 20 GLN ** R 291 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 358 ASN ** R 422 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 14 ASN U 94 ASN V 208 GLN ** V 468 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 94 ASN a 14 ASN ** c 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7932 moved from start: 0.3262 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 71625 Z= 0.203 Angle : 0.576 9.640 97080 Z= 0.291 Chirality : 0.043 0.243 10590 Planarity : 0.004 0.050 12705 Dihedral : 4.820 44.954 9675 Min Nonbonded Distance : 2.109 Molprobity Statistics. All-atom Clashscore : 10.84 Ramachandran Plot: Outliers : 0.50 % Allowed : 6.68 % Favored : 92.82 % Rotamer: Outliers : 2.89 % Allowed : 16.91 % Favored : 80.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.10 (0.09), residues: 8835 helix: 1.42 (0.09), residues: 3555 sheet: 0.30 (0.19), residues: 900 loop : -1.46 (0.09), residues: 4380 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP N 98 HIS 0.004 0.000 HIS D 355 PHE 0.016 0.002 PHE W 83 TYR 0.018 0.001 TYR L 253 ARG 0.009 0.000 ARG W 114 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17670 Ramachandran restraints generated. 8835 Oldfield, 0 Emsley, 8835 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17670 Ramachandran restraints generated. 8835 Oldfield, 0 Emsley, 8835 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1621 residues out of total 7410 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 214 poor density : 1407 time to evaluate : 6.122 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 32 LYS cc_start: 0.8130 (ptmt) cc_final: 0.7810 (ptpp) REVERT: A 49 LYS cc_start: 0.8780 (ttmm) cc_final: 0.8540 (ttpt) REVERT: B 77 LYS cc_start: 0.8518 (mmmt) cc_final: 0.7853 (mttm) REVERT: B 115 LYS cc_start: 0.8771 (mtmt) cc_final: 0.8521 (mtpt) REVERT: B 175 ASP cc_start: 0.8114 (m-30) cc_final: 0.7823 (m-30) REVERT: B 244 MET cc_start: 0.7993 (ptp) cc_final: 0.7734 (ptp) REVERT: B 267 GLU cc_start: 0.7829 (OUTLIER) cc_final: 0.7387 (tt0) REVERT: B 377 ASP cc_start: 0.7164 (m-30) cc_final: 0.6799 (m-30) REVERT: B 429 ILE cc_start: 0.8164 (tp) cc_final: 0.7877 (tp) REVERT: B 432 TYR cc_start: 0.8043 (m-80) cc_final: 0.7566 (m-80) REVERT: B 474 ARG cc_start: 0.7980 (ttt-90) cc_final: 0.6451 (tpp-160) REVERT: B 477 TYR cc_start: 0.8471 (m-10) cc_final: 0.7920 (m-10) REVERT: C 43 MET cc_start: 0.9018 (OUTLIER) cc_final: 0.8621 (mpp) REVERT: C 80 ARG cc_start: 0.7876 (ptm-80) cc_final: 0.7435 (ptm160) REVERT: C 124 GLU cc_start: 0.8399 (mm-30) cc_final: 0.7704 (tt0) REVERT: D 75 ASP cc_start: 0.6947 (m-30) cc_final: 0.6629 (m-30) REVERT: D 86 MET cc_start: 0.8743 (mtp) cc_final: 0.8392 (mtp) REVERT: D 128 LYS cc_start: 0.8013 (tttt) cc_final: 0.7628 (tttp) REVERT: D 151 GLU cc_start: 0.8180 (mm-30) cc_final: 0.7531 (mm-30) REVERT: D 202 MET cc_start: 0.8462 (mmt) cc_final: 0.7967 (mmt) REVERT: D 221 THR cc_start: 0.8537 (m) cc_final: 0.8117 (p) REVERT: D 244 MET cc_start: 0.7727 (OUTLIER) cc_final: 0.7309 (ptp) REVERT: D 315 LEU cc_start: 0.9127 (mt) cc_final: 0.8859 (mt) REVERT: D 422 GLN cc_start: 0.8023 (tp40) cc_final: 0.7612 (tt0) REVERT: D 477 TYR cc_start: 0.8227 (m-10) cc_final: 0.7817 (m-80) REVERT: E 27 LEU cc_start: 0.8259 (OUTLIER) cc_final: 0.7838 (pp) REVERT: E 124 GLU cc_start: 0.8381 (mm-30) cc_final: 0.7563 (mp0) REVERT: F 77 LYS cc_start: 0.8203 (mmtp) cc_final: 0.7862 (mtpt) REVERT: F 93 GLN cc_start: 0.8087 (tt0) cc_final: 0.7849 (pt0) REVERT: F 111 ASP cc_start: 0.8054 (p0) cc_final: 0.7845 (p0) REVERT: F 244 MET cc_start: 0.7725 (OUTLIER) cc_final: 0.6761 (pmm) REVERT: F 473 LEU cc_start: 0.8530 (OUTLIER) cc_final: 0.8099 (pp) REVERT: G 77 MET cc_start: 0.8054 (mtp) cc_final: 0.7798 (mtp) REVERT: G 124 GLU cc_start: 0.8231 (mm-30) cc_final: 0.7642 (mp0) REVERT: H 77 LYS cc_start: 0.8174 (mmtp) cc_final: 0.7791 (mtpp) REVERT: H 115 LYS cc_start: 0.8833 (mtmt) cc_final: 0.8161 (mtmt) REVERT: H 313 GLN cc_start: 0.8333 (mt0) cc_final: 0.8069 (mt0) REVERT: H 403 TYR cc_start: 0.8073 (OUTLIER) cc_final: 0.7770 (m-10) REVERT: I 27 LEU cc_start: 0.8286 (OUTLIER) cc_final: 0.7980 (pp) REVERT: I 35 GLN cc_start: 0.8338 (mm-40) cc_final: 0.8050 (mm-40) REVERT: J 77 LYS cc_start: 0.8039 (mmtp) cc_final: 0.7372 (mttm) REVERT: J 128 LYS cc_start: 0.8076 (tttt) cc_final: 0.7793 (tttp) REVERT: J 208 GLN cc_start: 0.8248 (mm-40) cc_final: 0.8016 (mm110) REVERT: J 259 PRO cc_start: 0.8596 (Cg_endo) cc_final: 0.8306 (Cg_exo) REVERT: J 416 LYS cc_start: 0.8711 (mmtt) cc_final: 0.7304 (mtmt) REVERT: J 473 LEU cc_start: 0.8110 (OUTLIER) cc_final: 0.7730 (pp) REVERT: J 474 ARG cc_start: 0.7741 (ttt-90) cc_final: 0.6029 (ttt90) REVERT: K 80 ARG cc_start: 0.7414 (ptm-80) cc_final: 0.6824 (ptm160) REVERT: K 114 ARG cc_start: 0.7756 (mtm110) cc_final: 0.7297 (mtm-85) REVERT: L 77 LYS cc_start: 0.8542 (mmtp) cc_final: 0.8193 (mtpp) REVERT: L 95 GLU cc_start: 0.8005 (tt0) cc_final: 0.7780 (pt0) REVERT: L 204 MET cc_start: 0.8494 (mtp) cc_final: 0.8180 (mtp) REVERT: L 422 GLN cc_start: 0.7834 (tp-100) cc_final: 0.7578 (tm-30) REVERT: L 429 ILE cc_start: 0.8604 (tp) cc_final: 0.8261 (tp) REVERT: L 474 ARG cc_start: 0.7856 (ttt-90) cc_final: 0.7550 (tmt170) REVERT: L 491 LYS cc_start: 0.7683 (tttt) cc_final: 0.7293 (tttt) REVERT: M 27 LEU cc_start: 0.8487 (OUTLIER) cc_final: 0.8060 (pp) REVERT: M 40 MET cc_start: 0.8089 (ttm) cc_final: 0.7494 (ttm) REVERT: M 45 ASP cc_start: 0.7730 (t0) cc_final: 0.7481 (t0) REVERT: M 66 ASP cc_start: 0.7777 (p0) cc_final: 0.7548 (p0) REVERT: M 124 GLU cc_start: 0.8345 (mm-30) cc_final: 0.8020 (mp0) REVERT: N 77 LYS cc_start: 0.7897 (mmtp) cc_final: 0.7685 (mttp) REVERT: N 117 ARG cc_start: 0.8479 (mtp180) cc_final: 0.8233 (mtp180) REVERT: N 311 GLU cc_start: 0.8121 (pm20) cc_final: 0.7824 (pm20) REVERT: N 403 TYR cc_start: 0.8138 (OUTLIER) cc_final: 0.7682 (m-10) REVERT: N 423 ARG cc_start: 0.7639 (ttm110) cc_final: 0.7368 (ttm-80) REVERT: N 432 TYR cc_start: 0.8163 (m-80) cc_final: 0.7882 (m-80) REVERT: N 471 PHE cc_start: 0.8806 (m-80) cc_final: 0.8558 (m-80) REVERT: N 472 PHE cc_start: 0.8913 (m-80) cc_final: 0.8566 (m-80) REVERT: N 473 LEU cc_start: 0.8367 (OUTLIER) cc_final: 0.7843 (pp) REVERT: O 15 ARG cc_start: 0.7869 (mtm-85) cc_final: 0.7564 (mtm180) REVERT: P 86 MET cc_start: 0.8783 (mtm) cc_final: 0.8281 (mtp) REVERT: P 151 GLU cc_start: 0.8044 (mm-30) cc_final: 0.7466 (mm-30) REVERT: P 275 SER cc_start: 0.8770 (m) cc_final: 0.8531 (t) REVERT: P 422 GLN cc_start: 0.8230 (tp40) cc_final: 0.7522 (tm-30) REVERT: P 429 ILE cc_start: 0.8528 (tp) cc_final: 0.8176 (tp) REVERT: P 430 LEU cc_start: 0.8488 (mt) cc_final: 0.8190 (mt) REVERT: Q 24 ASP cc_start: 0.8111 (p0) cc_final: 0.7869 (p0) REVERT: Q 27 LEU cc_start: 0.8918 (OUTLIER) cc_final: 0.8547 (pp) REVERT: Q 32 LYS cc_start: 0.8411 (ptpt) cc_final: 0.6769 (mmtt) REVERT: Q 124 GLU cc_start: 0.7755 (mm-30) cc_final: 0.7430 (tt0) REVERT: R 79 THR cc_start: 0.8365 (m) cc_final: 0.8071 (m) REVERT: R 106 ASN cc_start: 0.8369 (m-40) cc_final: 0.8120 (m-40) REVERT: R 244 MET cc_start: 0.7657 (OUTLIER) cc_final: 0.6822 (ptp) REVERT: R 302 ARG cc_start: 0.8423 (OUTLIER) cc_final: 0.8180 (ptp-170) REVERT: R 351 MET cc_start: 0.8718 (mtp) cc_final: 0.8485 (mtp) REVERT: R 433 VAL cc_start: 0.7634 (t) cc_final: 0.7373 (m) REVERT: R 473 LEU cc_start: 0.8385 (OUTLIER) cc_final: 0.7998 (pp) REVERT: R 477 TYR cc_start: 0.8523 (m-10) cc_final: 0.8253 (m-10) REVERT: S 24 ASP cc_start: 0.8189 (p0) cc_final: 0.7964 (p0) REVERT: S 32 LYS cc_start: 0.8403 (ptpt) cc_final: 0.7625 (mmtt) REVERT: S 114 ARG cc_start: 0.8143 (ttp-110) cc_final: 0.7885 (ttp-110) REVERT: S 133 LEU cc_start: 0.6683 (pp) cc_final: 0.6469 (tp) REVERT: T 86 MET cc_start: 0.8573 (mtm) cc_final: 0.8184 (mtm) REVERT: T 128 LYS cc_start: 0.8238 (tttt) cc_final: 0.7933 (tttm) REVERT: T 267 GLU cc_start: 0.6620 (tt0) cc_final: 0.6185 (tt0) REVERT: T 274 SER cc_start: 0.7850 (m) cc_final: 0.7596 (m) REVERT: T 311 GLU cc_start: 0.8023 (pm20) cc_final: 0.7705 (pt0) REVERT: T 422 GLN cc_start: 0.8345 (tp40) cc_final: 0.7704 (tm-30) REVERT: T 430 LEU cc_start: 0.8629 (tp) cc_final: 0.8255 (mp) REVERT: T 441 THR cc_start: 0.5532 (OUTLIER) cc_final: 0.5137 (p) REVERT: T 487 ARG cc_start: 0.8034 (mtt-85) cc_final: 0.5844 (ptt180) REVERT: U 32 LYS cc_start: 0.8592 (ptpt) cc_final: 0.7166 (mmtm) REVERT: U 33 LYS cc_start: 0.8011 (mttm) cc_final: 0.7301 (mppt) REVERT: U 40 MET cc_start: 0.8113 (OUTLIER) cc_final: 0.7513 (ttm) REVERT: U 126 ARG cc_start: 0.8103 (OUTLIER) cc_final: 0.7546 (tmt170) REVERT: V 106 ASN cc_start: 0.8486 (m-40) cc_final: 0.8220 (m-40) REVERT: V 128 LYS cc_start: 0.8224 (mptt) cc_final: 0.7945 (mmtm) REVERT: V 182 MET cc_start: 0.8784 (mmm) cc_final: 0.8569 (mmt) REVERT: V 202 MET cc_start: 0.8486 (mmt) cc_final: 0.8202 (mmt) REVERT: V 420 GLU cc_start: 0.7358 (mm-30) cc_final: 0.7153 (mt-10) REVERT: V 432 TYR cc_start: 0.8363 (m-80) cc_final: 0.8015 (m-80) REVERT: V 445 LYS cc_start: 0.7191 (mttm) cc_final: 0.6408 (tttp) REVERT: V 456 VAL cc_start: 0.9120 (t) cc_final: 0.8725 (m) REVERT: V 459 GLU cc_start: 0.7393 (tt0) cc_final: 0.7114 (tp30) REVERT: V 470 LYS cc_start: 0.8842 (mttt) cc_final: 0.8617 (mttm) REVERT: V 473 LEU cc_start: 0.8161 (OUTLIER) cc_final: 0.7752 (pp) REVERT: V 487 ARG cc_start: 0.8054 (mtt-85) cc_final: 0.6419 (ptt90) REVERT: W 15 ARG cc_start: 0.7387 (mtm-85) cc_final: 0.7067 (mtm180) REVERT: W 32 LYS cc_start: 0.8726 (ptpt) cc_final: 0.7878 (mmtt) REVERT: W 77 MET cc_start: 0.7956 (ttm) cc_final: 0.7679 (mtp) REVERT: W 80 ARG cc_start: 0.7719 (ptm-80) cc_final: 0.7287 (ptm160) REVERT: X 275 SER cc_start: 0.8745 (m) cc_final: 0.8403 (t) REVERT: X 403 TYR cc_start: 0.8131 (OUTLIER) cc_final: 0.7785 (m-10) REVERT: X 445 LYS cc_start: 0.7950 (mttm) cc_final: 0.6904 (pttp) REVERT: X 487 ARG cc_start: 0.7876 (mtt-85) cc_final: 0.6540 (mtm180) REVERT: Y 32 LYS cc_start: 0.8668 (ptpt) cc_final: 0.7471 (mmmt) REVERT: Y 40 MET cc_start: 0.8220 (ttm) cc_final: 0.7805 (ttm) REVERT: Z 106 ASN cc_start: 0.8515 (m-40) cc_final: 0.8286 (m-40) REVERT: Z 160 TYR cc_start: 0.8172 (OUTLIER) cc_final: 0.6670 (t80) REVERT: Z 244 MET cc_start: 0.8068 (OUTLIER) cc_final: 0.7618 (ptm) REVERT: Z 262 GLU cc_start: 0.7279 (mm-30) cc_final: 0.6524 (tp30) REVERT: Z 297 TYR cc_start: 0.8879 (m-80) cc_final: 0.7946 (m-80) REVERT: Z 420 GLU cc_start: 0.7166 (tp30) cc_final: 0.6936 (mt-10) REVERT: Z 459 GLU cc_start: 0.7325 (tp30) cc_final: 0.7049 (tp30) REVERT: Z 473 LEU cc_start: 0.8200 (OUTLIER) cc_final: 0.7759 (pp) REVERT: Z 474 ARG cc_start: 0.7613 (tpt-90) cc_final: 0.7125 (tpt-90) REVERT: a 27 LEU cc_start: 0.8447 (OUTLIER) cc_final: 0.8018 (pp) REVERT: a 32 LYS cc_start: 0.8248 (ptpt) cc_final: 0.7522 (mmtt) REVERT: a 71 ASP cc_start: 0.8384 (m-30) cc_final: 0.8057 (m-30) REVERT: a 133 LEU cc_start: 0.7604 (OUTLIER) cc_final: 0.7288 (tp) REVERT: b 128 LYS cc_start: 0.8071 (tttt) cc_final: 0.7621 (tttp) REVERT: b 275 SER cc_start: 0.8745 (m) cc_final: 0.8368 (t) REVERT: b 311 GLU cc_start: 0.7899 (pm20) cc_final: 0.7604 (pm20) REVERT: b 430 LEU cc_start: 0.8774 (mt) cc_final: 0.8511 (mp) REVERT: b 445 LYS cc_start: 0.7829 (mttm) cc_final: 0.6560 (pttt) REVERT: b 487 ARG cc_start: 0.7930 (mtt-85) cc_final: 0.6181 (ptt90) REVERT: b 491 LYS cc_start: 0.7493 (tttt) cc_final: 0.6877 (mtmt) REVERT: c 32 LYS cc_start: 0.8133 (ptpt) cc_final: 0.7324 (mmtm) REVERT: c 33 LYS cc_start: 0.6085 (mmtt) cc_final: 0.4855 (mmtm) REVERT: c 64 GLU cc_start: 0.7945 (tt0) cc_final: 0.7523 (tt0) REVERT: c 114 ARG cc_start: 0.8157 (ttp-110) cc_final: 0.7852 (ttm110) REVERT: d 75 ASP cc_start: 0.6603 (m-30) cc_final: 0.6212 (m-30) REVERT: d 106 ASN cc_start: 0.8380 (m-40) cc_final: 0.8159 (m-40) REVERT: d 160 TYR cc_start: 0.8354 (OUTLIER) cc_final: 0.6629 (t80) REVERT: d 175 ASP cc_start: 0.7607 (m-30) cc_final: 0.7301 (m-30) REVERT: d 218 LYS cc_start: 0.8147 (tttt) cc_final: 0.7704 (ttmt) REVERT: d 221 THR cc_start: 0.8609 (m) cc_final: 0.8233 (p) REVERT: d 244 MET cc_start: 0.8217 (OUTLIER) cc_final: 0.7862 (ptp) REVERT: d 297 TYR cc_start: 0.8937 (m-80) cc_final: 0.8516 (m-80) REVERT: d 378 ASP cc_start: 0.8043 (t0) cc_final: 0.7807 (t0) REVERT: d 422 GLN cc_start: 0.8664 (tm-30) cc_final: 0.8171 (tm-30) REVERT: d 423 ARG cc_start: 0.7434 (ttm110) cc_final: 0.6952 (ttm110) REVERT: d 445 LYS cc_start: 0.7311 (mttm) cc_final: 0.6505 (tttp) REVERT: d 473 LEU cc_start: 0.8438 (OUTLIER) cc_final: 0.8072 (pp) REVERT: d 474 ARG cc_start: 0.7993 (tpt-90) cc_final: 0.7671 (tpt-90) outliers start: 214 outliers final: 172 residues processed: 1530 average time/residue: 0.6537 time to fit residues: 1697.8711 Evaluate side-chains 1573 residues out of total 7410 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 201 poor density : 1372 time to evaluate : 6.117 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 95 LEU Chi-restraints excluded: chain A residue 99 ILE Chi-restraints excluded: chain A residue 129 LEU Chi-restraints excluded: chain A residue 133 LEU Chi-restraints excluded: chain B residue 95 GLU Chi-restraints excluded: chain B residue 137 THR Chi-restraints excluded: chain B residue 251 LEU Chi-restraints excluded: chain B residue 267 GLU Chi-restraints excluded: chain B residue 274 SER Chi-restraints excluded: chain B residue 331 CYS Chi-restraints excluded: chain B residue 354 LEU Chi-restraints excluded: chain B residue 473 LEU Chi-restraints excluded: chain C residue 4 THR Chi-restraints excluded: chain C residue 14 ASN Chi-restraints excluded: chain C residue 22 GLU Chi-restraints excluded: chain C residue 27 LEU Chi-restraints excluded: chain C residue 43 MET Chi-restraints excluded: chain C residue 57 VAL Chi-restraints excluded: chain C residue 95 LEU Chi-restraints excluded: chain C residue 133 LEU Chi-restraints excluded: chain D residue 112 GLU Chi-restraints excluded: chain D residue 137 THR Chi-restraints excluded: chain D residue 244 MET Chi-restraints excluded: chain D residue 275 SER Chi-restraints excluded: chain D residue 308 SER Chi-restraints excluded: chain D residue 322 THR Chi-restraints excluded: chain D residue 331 CYS Chi-restraints excluded: chain D residue 412 ILE Chi-restraints excluded: chain D residue 430 LEU Chi-restraints excluded: chain D residue 434 ASP Chi-restraints excluded: chain D residue 473 LEU Chi-restraints excluded: chain E residue 22 GLU Chi-restraints excluded: chain E residue 27 LEU Chi-restraints excluded: chain E residue 133 LEU Chi-restraints excluded: chain F residue 62 ASP Chi-restraints excluded: chain F residue 209 GLU Chi-restraints excluded: chain F residue 244 MET Chi-restraints excluded: chain F residue 288 VAL Chi-restraints excluded: chain F residue 308 SER Chi-restraints excluded: chain F residue 329 MET Chi-restraints excluded: chain F residue 354 LEU Chi-restraints excluded: chain F residue 394 LEU Chi-restraints excluded: chain F residue 403 TYR Chi-restraints excluded: chain F residue 441 THR Chi-restraints excluded: chain F residue 473 LEU Chi-restraints excluded: chain G residue 4 THR Chi-restraints excluded: chain G residue 57 VAL Chi-restraints excluded: chain G residue 81 VAL Chi-restraints excluded: chain G residue 133 LEU Chi-restraints excluded: chain H residue 132 LYS Chi-restraints excluded: chain H residue 137 THR Chi-restraints excluded: chain H residue 189 MET Chi-restraints excluded: chain H residue 302 ARG Chi-restraints excluded: chain H residue 403 TYR Chi-restraints excluded: chain H residue 412 ILE Chi-restraints excluded: chain H residue 430 LEU Chi-restraints excluded: chain H residue 473 LEU Chi-restraints excluded: chain I residue 27 LEU Chi-restraints excluded: chain I residue 85 VAL Chi-restraints excluded: chain I residue 133 LEU Chi-restraints excluded: chain J residue 62 ASP Chi-restraints excluded: chain J residue 137 THR Chi-restraints excluded: chain J residue 182 MET Chi-restraints excluded: chain J residue 189 MET Chi-restraints excluded: chain J residue 308 SER Chi-restraints excluded: chain J residue 331 CYS Chi-restraints excluded: chain J residue 354 LEU Chi-restraints excluded: chain J residue 412 ILE Chi-restraints excluded: chain J residue 441 THR Chi-restraints excluded: chain J residue 473 LEU Chi-restraints excluded: chain K residue 4 THR Chi-restraints excluded: chain K residue 14 ASN Chi-restraints excluded: chain K residue 27 LEU Chi-restraints excluded: chain K residue 57 VAL Chi-restraints excluded: chain K residue 81 VAL Chi-restraints excluded: chain K residue 133 LEU Chi-restraints excluded: chain L residue 62 ASP Chi-restraints excluded: chain L residue 90 ASP Chi-restraints excluded: chain L residue 137 THR Chi-restraints excluded: chain L residue 209 GLU Chi-restraints excluded: chain L residue 302 ARG Chi-restraints excluded: chain L residue 322 THR Chi-restraints excluded: chain L residue 412 ILE Chi-restraints excluded: chain L residue 430 LEU Chi-restraints excluded: chain L residue 441 THR Chi-restraints excluded: chain L residue 473 LEU Chi-restraints excluded: chain M residue 14 ASN Chi-restraints excluded: chain M residue 27 LEU Chi-restraints excluded: chain M residue 133 LEU Chi-restraints excluded: chain N residue 62 ASP Chi-restraints excluded: chain N residue 90 ASP Chi-restraints excluded: chain N residue 137 THR Chi-restraints excluded: chain N residue 209 GLU Chi-restraints excluded: chain N residue 302 ARG Chi-restraints excluded: chain N residue 308 SER Chi-restraints excluded: chain N residue 331 CYS Chi-restraints excluded: chain N residue 394 LEU Chi-restraints excluded: chain N residue 403 TYR Chi-restraints excluded: chain N residue 412 ILE Chi-restraints excluded: chain N residue 441 THR Chi-restraints excluded: chain N residue 473 LEU Chi-restraints excluded: chain O residue 4 THR Chi-restraints excluded: chain O residue 27 LEU Chi-restraints excluded: chain O residue 57 VAL Chi-restraints excluded: chain O residue 74 LEU Chi-restraints excluded: chain O residue 81 VAL Chi-restraints excluded: chain O residue 133 LEU Chi-restraints excluded: chain P residue 41 VAL Chi-restraints excluded: chain P residue 62 ASP Chi-restraints excluded: chain P residue 79 THR Chi-restraints excluded: chain P residue 137 THR Chi-restraints excluded: chain P residue 237 SER Chi-restraints excluded: chain P residue 302 ARG Chi-restraints excluded: chain P residue 329 MET Chi-restraints excluded: chain P residue 403 TYR Chi-restraints excluded: chain P residue 420 GLU Chi-restraints excluded: chain P residue 441 THR Chi-restraints excluded: chain P residue 473 LEU Chi-restraints excluded: chain Q residue 27 LEU Chi-restraints excluded: chain Q residue 99 ILE Chi-restraints excluded: chain Q residue 133 LEU Chi-restraints excluded: chain R residue 41 VAL Chi-restraints excluded: chain R residue 137 THR Chi-restraints excluded: chain R residue 189 MET Chi-restraints excluded: chain R residue 244 MET Chi-restraints excluded: chain R residue 302 ARG Chi-restraints excluded: chain R residue 473 LEU Chi-restraints excluded: chain S residue 14 ASN Chi-restraints excluded: chain S residue 27 LEU Chi-restraints excluded: chain S residue 57 VAL Chi-restraints excluded: chain S residue 74 LEU Chi-restraints excluded: chain S residue 81 VAL Chi-restraints excluded: chain S residue 95 LEU Chi-restraints excluded: chain S residue 100 THR Chi-restraints excluded: chain T residue 41 VAL Chi-restraints excluded: chain T residue 137 THR Chi-restraints excluded: chain T residue 244 MET Chi-restraints excluded: chain T residue 329 MET Chi-restraints excluded: chain T residue 403 TYR Chi-restraints excluded: chain T residue 441 THR Chi-restraints excluded: chain T residue 459 GLU Chi-restraints excluded: chain T residue 473 LEU Chi-restraints excluded: chain U residue 40 MET Chi-restraints excluded: chain U residue 43 MET Chi-restraints excluded: chain U residue 95 LEU Chi-restraints excluded: chain U residue 126 ARG Chi-restraints excluded: chain U residue 133 LEU Chi-restraints excluded: chain V residue 41 VAL Chi-restraints excluded: chain V residue 62 ASP Chi-restraints excluded: chain V residue 74 LEU Chi-restraints excluded: chain V residue 118 VAL Chi-restraints excluded: chain V residue 137 THR Chi-restraints excluded: chain V residue 375 GLU Chi-restraints excluded: chain V residue 473 LEU Chi-restraints excluded: chain W residue 27 LEU Chi-restraints excluded: chain W residue 57 VAL Chi-restraints excluded: chain W residue 81 VAL Chi-restraints excluded: chain X residue 41 VAL Chi-restraints excluded: chain X residue 74 LEU Chi-restraints excluded: chain X residue 79 THR Chi-restraints excluded: chain X residue 137 THR Chi-restraints excluded: chain X residue 189 MET Chi-restraints excluded: chain X residue 329 MET Chi-restraints excluded: chain X residue 351 MET Chi-restraints excluded: chain X residue 403 TYR Chi-restraints excluded: chain X residue 412 ILE Chi-restraints excluded: chain X residue 473 LEU Chi-restraints excluded: chain X residue 484 VAL Chi-restraints excluded: chain Y residue 36 LEU Chi-restraints excluded: chain Y residue 99 ILE Chi-restraints excluded: chain Y residue 133 LEU Chi-restraints excluded: chain Z residue 41 VAL Chi-restraints excluded: chain Z residue 62 ASP Chi-restraints excluded: chain Z residue 137 THR Chi-restraints excluded: chain Z residue 160 TYR Chi-restraints excluded: chain Z residue 244 MET Chi-restraints excluded: chain Z residue 441 THR Chi-restraints excluded: chain Z residue 473 LEU Chi-restraints excluded: chain a residue 19 VAL Chi-restraints excluded: chain a residue 27 LEU Chi-restraints excluded: chain a residue 57 VAL Chi-restraints excluded: chain a residue 133 LEU Chi-restraints excluded: chain b residue 112 GLU Chi-restraints excluded: chain b residue 125 GLU Chi-restraints excluded: chain b residue 137 THR Chi-restraints excluded: chain b residue 302 ARG Chi-restraints excluded: chain b residue 434 ASP Chi-restraints excluded: chain c residue 43 MET Chi-restraints excluded: chain c residue 74 LEU Chi-restraints excluded: chain c residue 81 VAL Chi-restraints excluded: chain c residue 133 LEU Chi-restraints excluded: chain d residue 62 ASP Chi-restraints excluded: chain d residue 137 THR Chi-restraints excluded: chain d residue 160 TYR Chi-restraints excluded: chain d residue 244 MET Chi-restraints excluded: chain d residue 288 VAL Chi-restraints excluded: chain d residue 322 THR Chi-restraints excluded: chain d residue 331 CYS Chi-restraints excluded: chain d residue 434 ASP Chi-restraints excluded: chain d residue 441 THR Chi-restraints excluded: chain d residue 473 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 885 random chunks: chunk 430 optimal weight: 5.9990 chunk 557 optimal weight: 0.7980 chunk 747 optimal weight: 4.9990 chunk 215 optimal weight: 7.9990 chunk 647 optimal weight: 10.0000 chunk 103 optimal weight: 5.9990 chunk 195 optimal weight: 9.9990 chunk 703 optimal weight: 0.9990 chunk 294 optimal weight: 8.9990 chunk 722 optimal weight: 6.9990 chunk 89 optimal weight: 0.8980 overall best weight: 2.7386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 291 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 358 ASN ** P 422 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 20 GLN ** R 291 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 358 ASN ** R 422 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 208 GLN V 426 GLN ** V 468 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 94 ASN ** c 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3519 r_free = 0.3519 target = 0.139459 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3178 r_free = 0.3178 target = 0.112106 restraints weight = 100616.190| |-----------------------------------------------------------------------------| r_work (start): 0.3157 rms_B_bonded: 1.76 r_work: 0.3060 rms_B_bonded: 2.31 restraints_weight: 0.5000 r_work: 0.2950 rms_B_bonded: 3.85 restraints_weight: 0.2500 r_work (final): 0.2950 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8325 moved from start: 0.3267 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.148 71625 Z= 0.231 Angle : 0.634 59.112 97080 Z= 0.337 Chirality : 0.043 0.229 10590 Planarity : 0.004 0.050 12705 Dihedral : 4.806 44.945 9672 Min Nonbonded Distance : 1.893 Molprobity Statistics. All-atom Clashscore : 11.62 Ramachandran Plot: Outliers : 0.48 % Allowed : 6.68 % Favored : 92.85 % Rotamer: Outliers : 2.97 % Allowed : 16.94 % Favored : 80.09 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.10 (0.09), residues: 8835 helix: 1.42 (0.09), residues: 3555 sheet: 0.30 (0.19), residues: 900 loop : -1.46 (0.09), residues: 4380 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP V 207 HIS 0.004 0.000 HIS D 355 PHE 0.014 0.002 PHE W 83 TYR 0.016 0.001 TYR L 253 ARG 0.007 0.000 ARG O 114 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 25769.41 seconds wall clock time: 448 minutes 5.46 seconds (26885.46 seconds total)