Starting phenix.real_space_refine on Sat Mar 7 01:29:21 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7ufm_26477/03_2026/7ufm_26477.cif Found real_map, /net/cci-nas-00/data/ceres_data/7ufm_26477/03_2026/7ufm_26477.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/7ufm_26477/03_2026/7ufm_26477.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7ufm_26477/03_2026/7ufm_26477.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/7ufm_26477/03_2026/7ufm_26477.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7ufm_26477/03_2026/7ufm_26477.map" } resolution = 3.9 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.002 sd= 0.035 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: 5 Type Number sf(0) Gaussians P 114 5.49 5 S 154 5.16 5 C 22780 2.51 5 N 6304 2.21 5 O 7040 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 139 residue(s): 0.02s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-5986/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 36392 Number of models: 1 Model: "" Number of chains: 30 Chain: "A" Number of atoms: 2463 Number of conformers: 1 Conformer: "" Number of residues, atoms: 311, 2463 Classifications: {'peptide': 311} Link IDs: {'PTRANS': 16, 'TRANS': 294} Chain: "B" Number of atoms: 2463 Number of conformers: 1 Conformer: "" Number of residues, atoms: 311, 2463 Classifications: {'peptide': 311} Link IDs: {'PTRANS': 16, 'TRANS': 294} Chain: "C" Number of atoms: 2463 Number of conformers: 1 Conformer: "" Number of residues, atoms: 311, 2463 Classifications: {'peptide': 311} Link IDs: {'PTRANS': 16, 'TRANS': 294} Chain: "D" Number of atoms: 2463 Number of conformers: 1 Conformer: "" Number of residues, atoms: 311, 2463 Classifications: {'peptide': 311} Link IDs: {'PTRANS': 16, 'TRANS': 294} Chain: "E" Number of atoms: 2463 Number of conformers: 1 Conformer: "" Number of residues, atoms: 311, 2463 Classifications: {'peptide': 311} Link IDs: {'PTRANS': 16, 'TRANS': 294} Chain: "F" Number of atoms: 2463 Number of conformers: 1 Conformer: "" Number of residues, atoms: 311, 2463 Classifications: {'peptide': 311} Link IDs: {'PTRANS': 16, 'TRANS': 294} Chain: "G" Number of atoms: 2463 Number of conformers: 1 Conformer: "" Number of residues, atoms: 311, 2463 Classifications: {'peptide': 311} Link IDs: {'PTRANS': 16, 'TRANS': 294} Chain: "H" Number of atoms: 2463 Number of conformers: 1 Conformer: "" Number of residues, atoms: 311, 2463 Classifications: {'peptide': 311} Link IDs: {'PTRANS': 16, 'TRANS': 294} Chain: "I" Number of atoms: 2463 Number of conformers: 1 Conformer: "" Number of residues, atoms: 311, 2463 Classifications: {'peptide': 311} Link IDs: {'PTRANS': 16, 'TRANS': 294} Chain: "J" Number of atoms: 2463 Number of conformers: 1 Conformer: "" Number of residues, atoms: 311, 2463 Classifications: {'peptide': 311} Link IDs: {'PTRANS': 16, 'TRANS': 294} Chain: "K" Number of atoms: 2463 Number of conformers: 1 Conformer: "" Number of residues, atoms: 311, 2463 Classifications: {'peptide': 311} Link IDs: {'PTRANS': 16, 'TRANS': 294} Chain: "L" Number of atoms: 2463 Number of conformers: 1 Conformer: "" Number of residues, atoms: 311, 2463 Classifications: {'peptide': 311} Link IDs: {'PTRANS': 16, 'TRANS': 294} Chain: "M" Number of atoms: 2463 Number of conformers: 1 Conformer: "" Number of residues, atoms: 311, 2463 Classifications: {'peptide': 311} Link IDs: {'PTRANS': 16, 'TRANS': 294} Chain: "N" Number of atoms: 2463 Number of conformers: 1 Conformer: "" Number of residues, atoms: 311, 2463 Classifications: {'peptide': 311} Link IDs: {'PTRANS': 16, 'TRANS': 294} Chain: "O" Number of atoms: 737 Number of conformers: 1 Conformer: "" Number of residues, atoms: 36, 737 Classifications: {'DNA': 36} Link IDs: {'rna3p': 35} Chain: "P" Number of atoms: 739 Number of conformers: 1 Conformer: "" Number of residues, atoms: 36, 739 Classifications: {'DNA': 36} Link IDs: {'rna3p': 35} Chain breaks: 2 Chain: "A" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ATP': 1} Classifications: {'undetermined': 1} Chain: "B" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ATP': 1} Classifications: {'undetermined': 1} Chain: "C" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ATP': 1} Classifications: {'undetermined': 1} Chain: "D" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ATP': 1} Classifications: {'undetermined': 1} Chain: "E" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ATP': 1} Classifications: {'undetermined': 1} Chain: "F" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ATP': 1} Classifications: {'undetermined': 1} Chain: "G" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ATP': 1} Classifications: {'undetermined': 1} Chain: "H" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ATP': 1} Classifications: {'undetermined': 1} Chain: "I" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ATP': 1} Classifications: {'undetermined': 1} Chain: "J" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ATP': 1} Classifications: {'undetermined': 1} Chain: "K" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ATP': 1} Classifications: {'undetermined': 1} Chain: "L" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ATP': 1} Classifications: {'undetermined': 1} Chain: "M" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ATP': 1} Classifications: {'undetermined': 1} Chain: "N" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ATP': 1} Classifications: {'undetermined': 1} Time building chain proxies: 7.52, per 1000 atoms: 0.21 Number of scatterers: 36392 At special positions: 0 Unit cell: (147.882, 167.499, 155.427, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 154 16.00 P 114 15.00 O 7040 8.00 N 6304 7.00 C 22780 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 - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=2, symmetry=0 Number of additional bonds: simple=2, symmetry=0 Coordination: Other bonds: Time building additional restraints: 2.37 Conformation dependent library (CDL) restraints added in 1.4 seconds 8652 Ramachandran restraints generated. 4326 Oldfield, 0 Emsley, 4326 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 8204 Finding SS restraints... Secondary structure from input PDB file: 210 helices and 14 sheets defined 54.0% alpha, 2.6% beta 33 base pairs and 63 stacking pairs defined. Time for finding SS restraints: 3.98 Creating SS restraints... Processing helix chain 'A' and resid 5 through 14 removed outlier: 3.619A pdb=" N ILE A 9 " --> pdb=" O ARG A 5 " (cutoff:3.500A) Processing helix chain 'A' and resid 19 through 34 Processing helix chain 'A' and resid 54 through 74 removed outlier: 7.001A pdb=" N ALA A 69 " --> pdb=" O GLN A 65 " (cutoff:3.500A) removed outlier: 5.507A pdb=" N ALA A 70 " --> pdb=" O ALA A 66 " (cutoff:3.500A) Processing helix chain 'A' and resid 89 through 101 removed outlier: 3.700A pdb=" N MET A 101 " --> pdb=" O LEU A 97 " (cutoff:3.500A) Processing helix chain 'A' and resid 113 through 126 Proline residue: A 124 - end of helix Processing helix chain 'A' and resid 136 through 140 removed outlier: 3.677A pdb=" N LEU A 139 " --> pdb=" O PHE A 136 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N VAL A 140 " --> pdb=" O GLN A 137 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 136 through 140' Processing helix chain 'A' and resid 149 through 162 Processing helix chain 'A' and resid 171 through 173 No H-bonds generated for 'chain 'A' and resid 171 through 173' Processing helix chain 'A' and resid 174 through 179 removed outlier: 4.086A pdb=" N LEU A 178 " --> pdb=" O SER A 174 " (cutoff:3.500A) Processing helix chain 'A' and resid 181 through 188 Processing helix chain 'A' and resid 204 through 217 removed outlier: 3.936A pdb=" N THR A 208 " --> pdb=" O GLY A 204 " (cutoff:3.500A) Processing helix chain 'A' and resid 229 through 238 removed outlier: 3.535A pdb=" N LYS A 233 " --> pdb=" O SER A 229 " (cutoff:3.500A) Processing helix chain 'A' and resid 241 through 259 removed outlier: 3.590A pdb=" N GLU A 255 " --> pdb=" O GLN A 251 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N ASN A 259 " --> pdb=" O GLU A 255 " (cutoff:3.500A) Processing helix chain 'A' and resid 268 through 276 Processing helix chain 'A' and resid 295 through 300 removed outlier: 3.574A pdb=" N MET A 298 " --> pdb=" O THR A 295 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ARG A 300 " --> pdb=" O ASP A 297 " (cutoff:3.500A) Processing helix chain 'B' and resid 5 through 14 removed outlier: 3.619A pdb=" N ILE B 9 " --> pdb=" O ARG B 5 " (cutoff:3.500A) Processing helix chain 'B' and resid 19 through 34 Processing helix chain 'B' and resid 54 through 74 removed outlier: 7.002A pdb=" N ALA B 69 " --> pdb=" O GLN B 65 " (cutoff:3.500A) removed outlier: 5.507A pdb=" N ALA B 70 " --> pdb=" O ALA B 66 " (cutoff:3.500A) Processing helix chain 'B' and resid 89 through 101 removed outlier: 3.700A pdb=" N MET B 101 " --> pdb=" O LEU B 97 " (cutoff:3.500A) Processing helix chain 'B' and resid 113 through 126 Proline residue: B 124 - end of helix Processing helix chain 'B' and resid 136 through 140 removed outlier: 3.678A pdb=" N LEU B 139 " --> pdb=" O PHE B 136 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N VAL B 140 " --> pdb=" O GLN B 137 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 136 through 140' Processing helix chain 'B' and resid 149 through 162 Processing helix chain 'B' and resid 171 through 173 No H-bonds generated for 'chain 'B' and resid 171 through 173' Processing helix chain 'B' and resid 174 through 179 removed outlier: 4.086A pdb=" N LEU B 178 " --> pdb=" O SER B 174 " (cutoff:3.500A) Processing helix chain 'B' and resid 181 through 188 Processing helix chain 'B' and resid 204 through 217 removed outlier: 3.936A pdb=" N THR B 208 " --> pdb=" O GLY B 204 " (cutoff:3.500A) Processing helix chain 'B' and resid 229 through 238 removed outlier: 3.535A pdb=" N LYS B 233 " --> pdb=" O SER B 229 " (cutoff:3.500A) Processing helix chain 'B' and resid 241 through 259 removed outlier: 3.590A pdb=" N GLU B 255 " --> pdb=" O GLN B 251 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N ASN B 259 " --> pdb=" O GLU B 255 " (cutoff:3.500A) Processing helix chain 'B' and resid 268 through 276 Processing helix chain 'B' and resid 295 through 300 removed outlier: 3.575A pdb=" N MET B 298 " --> pdb=" O THR B 295 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ARG B 300 " --> pdb=" O ASP B 297 " (cutoff:3.500A) Processing helix chain 'C' and resid 5 through 14 removed outlier: 3.620A pdb=" N ILE C 9 " --> pdb=" O ARG C 5 " (cutoff:3.500A) Processing helix chain 'C' and resid 19 through 34 Processing helix chain 'C' and resid 54 through 74 removed outlier: 7.001A pdb=" N ALA C 69 " --> pdb=" O GLN C 65 " (cutoff:3.500A) removed outlier: 5.507A pdb=" N ALA C 70 " --> pdb=" O ALA C 66 " (cutoff:3.500A) Processing helix chain 'C' and resid 89 through 101 removed outlier: 3.700A pdb=" N MET C 101 " --> pdb=" O LEU C 97 " (cutoff:3.500A) Processing helix chain 'C' and resid 113 through 126 Proline residue: C 124 - end of helix Processing helix chain 'C' and resid 136 through 140 removed outlier: 3.678A pdb=" N LEU C 139 " --> pdb=" O PHE C 136 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N VAL C 140 " --> pdb=" O GLN C 137 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 136 through 140' Processing helix chain 'C' and resid 149 through 162 Processing helix chain 'C' and resid 171 through 173 No H-bonds generated for 'chain 'C' and resid 171 through 173' Processing helix chain 'C' and resid 174 through 179 removed outlier: 4.086A pdb=" N LEU C 178 " --> pdb=" O SER C 174 " (cutoff:3.500A) Processing helix chain 'C' and resid 181 through 188 Processing helix chain 'C' and resid 204 through 217 removed outlier: 3.937A pdb=" N THR C 208 " --> pdb=" O GLY C 204 " (cutoff:3.500A) Processing helix chain 'C' and resid 229 through 238 removed outlier: 3.534A pdb=" N LYS C 233 " --> pdb=" O SER C 229 " (cutoff:3.500A) Processing helix chain 'C' and resid 241 through 259 removed outlier: 3.590A pdb=" N GLU C 255 " --> pdb=" O GLN C 251 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N ASN C 259 " --> pdb=" O GLU C 255 " (cutoff:3.500A) Processing helix chain 'C' and resid 268 through 276 Processing helix chain 'C' and resid 295 through 300 removed outlier: 3.575A pdb=" N MET C 298 " --> pdb=" O THR C 295 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ARG C 300 " --> pdb=" O ASP C 297 " (cutoff:3.500A) Processing helix chain 'D' and resid 5 through 14 removed outlier: 3.619A pdb=" N ILE D 9 " --> pdb=" O ARG D 5 " (cutoff:3.500A) Processing helix chain 'D' and resid 19 through 34 Processing helix chain 'D' and resid 54 through 74 removed outlier: 7.001A pdb=" N ALA D 69 " --> pdb=" O GLN D 65 " (cutoff:3.500A) removed outlier: 5.507A pdb=" N ALA D 70 " --> pdb=" O ALA D 66 " (cutoff:3.500A) Processing helix chain 'D' and resid 89 through 101 removed outlier: 3.700A pdb=" N MET D 101 " --> pdb=" O LEU D 97 " (cutoff:3.500A) Processing helix chain 'D' and resid 113 through 126 Proline residue: D 124 - end of helix Processing helix chain 'D' and resid 136 through 140 removed outlier: 3.677A pdb=" N LEU D 139 " --> pdb=" O PHE D 136 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N VAL D 140 " --> pdb=" O GLN D 137 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 136 through 140' Processing helix chain 'D' and resid 149 through 162 Processing helix chain 'D' and resid 171 through 173 No H-bonds generated for 'chain 'D' and resid 171 through 173' Processing helix chain 'D' and resid 174 through 179 removed outlier: 4.087A pdb=" N LEU D 178 " --> pdb=" O SER D 174 " (cutoff:3.500A) Processing helix chain 'D' and resid 181 through 188 Processing helix chain 'D' and resid 204 through 217 removed outlier: 3.935A pdb=" N THR D 208 " --> pdb=" O GLY D 204 " (cutoff:3.500A) Processing helix chain 'D' and resid 229 through 238 removed outlier: 3.535A pdb=" N LYS D 233 " --> pdb=" O SER D 229 " (cutoff:3.500A) Processing helix chain 'D' and resid 241 through 259 removed outlier: 3.590A pdb=" N GLU D 255 " --> pdb=" O GLN D 251 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N ASN D 259 " --> pdb=" O GLU D 255 " (cutoff:3.500A) Processing helix chain 'D' and resid 268 through 276 Processing helix chain 'D' and resid 295 through 300 removed outlier: 3.574A pdb=" N MET D 298 " --> pdb=" O THR D 295 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ARG D 300 " --> pdb=" O ASP D 297 " (cutoff:3.500A) Processing helix chain 'E' and resid 5 through 14 removed outlier: 3.619A pdb=" N ILE E 9 " --> pdb=" O ARG E 5 " (cutoff:3.500A) Processing helix chain 'E' and resid 19 through 34 Processing helix chain 'E' and resid 54 through 74 removed outlier: 7.001A pdb=" N ALA E 69 " --> pdb=" O GLN E 65 " (cutoff:3.500A) removed outlier: 5.507A pdb=" N ALA E 70 " --> pdb=" O ALA E 66 " (cutoff:3.500A) Processing helix chain 'E' and resid 89 through 101 removed outlier: 3.699A pdb=" N MET E 101 " --> pdb=" O LEU E 97 " (cutoff:3.500A) Processing helix chain 'E' and resid 113 through 126 Proline residue: E 124 - end of helix Processing helix chain 'E' and resid 136 through 140 removed outlier: 3.677A pdb=" N LEU E 139 " --> pdb=" O PHE E 136 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N VAL E 140 " --> pdb=" O GLN E 137 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 136 through 140' Processing helix chain 'E' and resid 149 through 162 Processing helix chain 'E' and resid 171 through 173 No H-bonds generated for 'chain 'E' and resid 171 through 173' Processing helix chain 'E' and resid 174 through 179 removed outlier: 4.086A pdb=" N LEU E 178 " --> pdb=" O SER E 174 " (cutoff:3.500A) Processing helix chain 'E' and resid 181 through 188 Processing helix chain 'E' and resid 204 through 217 removed outlier: 3.936A pdb=" N THR E 208 " --> pdb=" O GLY E 204 " (cutoff:3.500A) Processing helix chain 'E' and resid 229 through 238 removed outlier: 3.535A pdb=" N LYS E 233 " --> pdb=" O SER E 229 " (cutoff:3.500A) Processing helix chain 'E' and resid 241 through 259 removed outlier: 3.590A pdb=" N GLU E 255 " --> pdb=" O GLN E 251 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N ASN E 259 " --> pdb=" O GLU E 255 " (cutoff:3.500A) Processing helix chain 'E' and resid 268 through 276 Processing helix chain 'E' and resid 295 through 300 removed outlier: 3.574A pdb=" N MET E 298 " --> pdb=" O THR E 295 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ARG E 300 " --> pdb=" O ASP E 297 " (cutoff:3.500A) Processing helix chain 'F' and resid 5 through 14 removed outlier: 3.620A pdb=" N ILE F 9 " --> pdb=" O ARG F 5 " (cutoff:3.500A) Processing helix chain 'F' and resid 19 through 34 Processing helix chain 'F' and resid 54 through 74 removed outlier: 7.001A pdb=" N ALA F 69 " --> pdb=" O GLN F 65 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N ALA F 70 " --> pdb=" O ALA F 66 " (cutoff:3.500A) Processing helix chain 'F' and resid 89 through 101 removed outlier: 3.699A pdb=" N MET F 101 " --> pdb=" O LEU F 97 " (cutoff:3.500A) Processing helix chain 'F' and resid 113 through 126 Proline residue: F 124 - end of helix Processing helix chain 'F' and resid 136 through 140 removed outlier: 3.677A pdb=" N LEU F 139 " --> pdb=" O PHE F 136 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N VAL F 140 " --> pdb=" O GLN F 137 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 136 through 140' Processing helix chain 'F' and resid 149 through 162 Processing helix chain 'F' and resid 171 through 173 No H-bonds generated for 'chain 'F' and resid 171 through 173' Processing helix chain 'F' and resid 174 through 179 removed outlier: 4.086A pdb=" N LEU F 178 " --> pdb=" O SER F 174 " (cutoff:3.500A) Processing helix chain 'F' and resid 181 through 188 Processing helix chain 'F' and resid 204 through 217 removed outlier: 3.936A pdb=" N THR F 208 " --> pdb=" O GLY F 204 " (cutoff:3.500A) Processing helix chain 'F' and resid 229 through 238 removed outlier: 3.534A pdb=" N LYS F 233 " --> pdb=" O SER F 229 " (cutoff:3.500A) Processing helix chain 'F' and resid 241 through 259 removed outlier: 3.590A pdb=" N GLU F 255 " --> pdb=" O GLN F 251 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N ASN F 259 " --> pdb=" O GLU F 255 " (cutoff:3.500A) Processing helix chain 'F' and resid 268 through 276 Processing helix chain 'F' and resid 295 through 300 removed outlier: 3.574A pdb=" N MET F 298 " --> pdb=" O THR F 295 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ARG F 300 " --> pdb=" O ASP F 297 " (cutoff:3.500A) Processing helix chain 'G' and resid 5 through 14 removed outlier: 3.620A pdb=" N ILE G 9 " --> pdb=" O ARG G 5 " (cutoff:3.500A) Processing helix chain 'G' and resid 19 through 34 Processing helix chain 'G' and resid 54 through 74 removed outlier: 7.001A pdb=" N ALA G 69 " --> pdb=" O GLN G 65 " (cutoff:3.500A) removed outlier: 5.506A pdb=" N ALA G 70 " --> pdb=" O ALA G 66 " (cutoff:3.500A) Processing helix chain 'G' and resid 89 through 101 removed outlier: 3.699A pdb=" N MET G 101 " --> pdb=" O LEU G 97 " (cutoff:3.500A) Processing helix chain 'G' and resid 113 through 126 Proline residue: G 124 - end of helix Processing helix chain 'G' and resid 136 through 140 removed outlier: 3.678A pdb=" N LEU G 139 " --> pdb=" O PHE G 136 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N VAL G 140 " --> pdb=" O GLN G 137 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 136 through 140' Processing helix chain 'G' and resid 149 through 162 Processing helix chain 'G' and resid 171 through 173 No H-bonds generated for 'chain 'G' and resid 171 through 173' Processing helix chain 'G' and resid 174 through 179 removed outlier: 4.087A pdb=" N LEU G 178 " --> pdb=" O SER G 174 " (cutoff:3.500A) Processing helix chain 'G' and resid 181 through 188 Processing helix chain 'G' and resid 204 through 217 removed outlier: 3.936A pdb=" N THR G 208 " --> pdb=" O GLY G 204 " (cutoff:3.500A) Processing helix chain 'G' and resid 229 through 238 removed outlier: 3.535A pdb=" N LYS G 233 " --> pdb=" O SER G 229 " (cutoff:3.500A) Processing helix chain 'G' and resid 241 through 259 removed outlier: 3.590A pdb=" N GLU G 255 " --> pdb=" O GLN G 251 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N ASN G 259 " --> pdb=" O GLU G 255 " (cutoff:3.500A) Processing helix chain 'G' and resid 268 through 276 Processing helix chain 'G' and resid 295 through 300 removed outlier: 3.574A pdb=" N MET G 298 " --> pdb=" O THR G 295 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ARG G 300 " --> pdb=" O ASP G 297 " (cutoff:3.500A) Processing helix chain 'H' and resid 5 through 14 removed outlier: 3.619A pdb=" N ILE H 9 " --> pdb=" O ARG H 5 " (cutoff:3.500A) Processing helix chain 'H' and resid 19 through 34 Processing helix chain 'H' and resid 54 through 74 removed outlier: 7.001A pdb=" N ALA H 69 " --> pdb=" O GLN H 65 " (cutoff:3.500A) removed outlier: 5.507A pdb=" N ALA H 70 " --> pdb=" O ALA H 66 " (cutoff:3.500A) Processing helix chain 'H' and resid 89 through 101 removed outlier: 3.700A pdb=" N MET H 101 " --> pdb=" O LEU H 97 " (cutoff:3.500A) Processing helix chain 'H' and resid 113 through 126 Proline residue: H 124 - end of helix Processing helix chain 'H' and resid 136 through 140 removed outlier: 3.677A pdb=" N LEU H 139 " --> pdb=" O PHE H 136 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N VAL H 140 " --> pdb=" O GLN H 137 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 136 through 140' Processing helix chain 'H' and resid 149 through 162 Processing helix chain 'H' and resid 171 through 173 No H-bonds generated for 'chain 'H' and resid 171 through 173' Processing helix chain 'H' and resid 174 through 179 removed outlier: 4.086A pdb=" N LEU H 178 " --> pdb=" O SER H 174 " (cutoff:3.500A) Processing helix chain 'H' and resid 181 through 188 Processing helix chain 'H' and resid 204 through 217 removed outlier: 3.937A pdb=" N THR H 208 " --> pdb=" O GLY H 204 " (cutoff:3.500A) Processing helix chain 'H' and resid 229 through 238 removed outlier: 3.534A pdb=" N LYS H 233 " --> pdb=" O SER H 229 " (cutoff:3.500A) Processing helix chain 'H' and resid 241 through 259 removed outlier: 3.590A pdb=" N GLU H 255 " --> pdb=" O GLN H 251 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N ASN H 259 " --> pdb=" O GLU H 255 " (cutoff:3.500A) Processing helix chain 'H' and resid 268 through 276 Processing helix chain 'H' and resid 295 through 300 removed outlier: 3.573A pdb=" N MET H 298 " --> pdb=" O THR H 295 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ARG H 300 " --> pdb=" O ASP H 297 " (cutoff:3.500A) Processing helix chain 'I' and resid 5 through 14 removed outlier: 3.619A pdb=" N ILE I 9 " --> pdb=" O ARG I 5 " (cutoff:3.500A) Processing helix chain 'I' and resid 19 through 34 Processing helix chain 'I' and resid 54 through 74 removed outlier: 7.002A pdb=" N ALA I 69 " --> pdb=" O GLN I 65 " (cutoff:3.500A) removed outlier: 5.506A pdb=" N ALA I 70 " --> pdb=" O ALA I 66 " (cutoff:3.500A) Processing helix chain 'I' and resid 89 through 101 removed outlier: 3.700A pdb=" N MET I 101 " --> pdb=" O LEU I 97 " (cutoff:3.500A) Processing helix chain 'I' and resid 113 through 126 Proline residue: I 124 - end of helix Processing helix chain 'I' and resid 136 through 140 removed outlier: 3.677A pdb=" N LEU I 139 " --> pdb=" O PHE I 136 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N VAL I 140 " --> pdb=" O GLN I 137 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 136 through 140' Processing helix chain 'I' and resid 149 through 162 Processing helix chain 'I' and resid 171 through 173 No H-bonds generated for 'chain 'I' and resid 171 through 173' Processing helix chain 'I' and resid 174 through 179 removed outlier: 4.086A pdb=" N LEU I 178 " --> pdb=" O SER I 174 " (cutoff:3.500A) Processing helix chain 'I' and resid 181 through 188 Processing helix chain 'I' and resid 204 through 217 removed outlier: 3.936A pdb=" N THR I 208 " --> pdb=" O GLY I 204 " (cutoff:3.500A) Processing helix chain 'I' and resid 229 through 238 removed outlier: 3.534A pdb=" N LYS I 233 " --> pdb=" O SER I 229 " (cutoff:3.500A) Processing helix chain 'I' and resid 241 through 259 removed outlier: 3.590A pdb=" N GLU I 255 " --> pdb=" O GLN I 251 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N ASN I 259 " --> pdb=" O GLU I 255 " (cutoff:3.500A) Processing helix chain 'I' and resid 268 through 276 Processing helix chain 'I' and resid 295 through 300 removed outlier: 3.574A pdb=" N MET I 298 " --> pdb=" O THR I 295 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ARG I 300 " --> pdb=" O ASP I 297 " (cutoff:3.500A) Processing helix chain 'J' and resid 5 through 14 removed outlier: 3.619A pdb=" N ILE J 9 " --> pdb=" O ARG J 5 " (cutoff:3.500A) Processing helix chain 'J' and resid 19 through 34 Processing helix chain 'J' and resid 54 through 74 removed outlier: 7.001A pdb=" N ALA J 69 " --> pdb=" O GLN J 65 " (cutoff:3.500A) removed outlier: 5.506A pdb=" N ALA J 70 " --> pdb=" O ALA J 66 " (cutoff:3.500A) Processing helix chain 'J' and resid 89 through 101 removed outlier: 3.699A pdb=" N MET J 101 " --> pdb=" O LEU J 97 " (cutoff:3.500A) Processing helix chain 'J' and resid 113 through 126 Proline residue: J 124 - end of helix Processing helix chain 'J' and resid 136 through 140 removed outlier: 3.678A pdb=" N LEU J 139 " --> pdb=" O PHE J 136 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N VAL J 140 " --> pdb=" O GLN J 137 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 136 through 140' Processing helix chain 'J' and resid 149 through 162 Processing helix chain 'J' and resid 171 through 173 No H-bonds generated for 'chain 'J' and resid 171 through 173' Processing helix chain 'J' and resid 174 through 179 removed outlier: 4.086A pdb=" N LEU J 178 " --> pdb=" O SER J 174 " (cutoff:3.500A) Processing helix chain 'J' and resid 181 through 188 Processing helix chain 'J' and resid 204 through 217 removed outlier: 3.936A pdb=" N THR J 208 " --> pdb=" O GLY J 204 " (cutoff:3.500A) Processing helix chain 'J' and resid 229 through 238 removed outlier: 3.534A pdb=" N LYS J 233 " --> pdb=" O SER J 229 " (cutoff:3.500A) Processing helix chain 'J' and resid 241 through 259 removed outlier: 3.589A pdb=" N GLU J 255 " --> pdb=" O GLN J 251 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N ASN J 259 " --> pdb=" O GLU J 255 " (cutoff:3.500A) Processing helix chain 'J' and resid 268 through 276 Processing helix chain 'J' and resid 295 through 300 removed outlier: 3.574A pdb=" N MET J 298 " --> pdb=" O THR J 295 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ARG J 300 " --> pdb=" O ASP J 297 " (cutoff:3.500A) Processing helix chain 'K' and resid 5 through 14 removed outlier: 3.619A pdb=" N ILE K 9 " --> pdb=" O ARG K 5 " (cutoff:3.500A) Processing helix chain 'K' and resid 19 through 34 Processing helix chain 'K' and resid 54 through 74 removed outlier: 7.001A pdb=" N ALA K 69 " --> pdb=" O GLN K 65 " (cutoff:3.500A) removed outlier: 5.507A pdb=" N ALA K 70 " --> pdb=" O ALA K 66 " (cutoff:3.500A) Processing helix chain 'K' and resid 89 through 101 removed outlier: 3.699A pdb=" N MET K 101 " --> pdb=" O LEU K 97 " (cutoff:3.500A) Processing helix chain 'K' and resid 113 through 126 Proline residue: K 124 - end of helix Processing helix chain 'K' and resid 136 through 140 removed outlier: 3.677A pdb=" N LEU K 139 " --> pdb=" O PHE K 136 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N VAL K 140 " --> pdb=" O GLN K 137 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 136 through 140' Processing helix chain 'K' and resid 149 through 162 Processing helix chain 'K' and resid 171 through 173 No H-bonds generated for 'chain 'K' and resid 171 through 173' Processing helix chain 'K' and resid 174 through 179 removed outlier: 4.086A pdb=" N LEU K 178 " --> pdb=" O SER K 174 " (cutoff:3.500A) Processing helix chain 'K' and resid 181 through 188 Processing helix chain 'K' and resid 204 through 217 removed outlier: 3.937A pdb=" N THR K 208 " --> pdb=" O GLY K 204 " (cutoff:3.500A) Processing helix chain 'K' and resid 229 through 238 removed outlier: 3.534A pdb=" N LYS K 233 " --> pdb=" O SER K 229 " (cutoff:3.500A) Processing helix chain 'K' and resid 241 through 259 removed outlier: 3.590A pdb=" N GLU K 255 " --> pdb=" O GLN K 251 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N ASN K 259 " --> pdb=" O GLU K 255 " (cutoff:3.500A) Processing helix chain 'K' and resid 268 through 276 Processing helix chain 'K' and resid 295 through 300 removed outlier: 3.574A pdb=" N MET K 298 " --> pdb=" O THR K 295 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ARG K 300 " --> pdb=" O ASP K 297 " (cutoff:3.500A) Processing helix chain 'L' and resid 5 through 14 removed outlier: 3.619A pdb=" N ILE L 9 " --> pdb=" O ARG L 5 " (cutoff:3.500A) Processing helix chain 'L' and resid 19 through 34 Processing helix chain 'L' and resid 54 through 74 removed outlier: 7.001A pdb=" N ALA L 69 " --> pdb=" O GLN L 65 " (cutoff:3.500A) removed outlier: 5.507A pdb=" N ALA L 70 " --> pdb=" O ALA L 66 " (cutoff:3.500A) Processing helix chain 'L' and resid 89 through 101 removed outlier: 3.699A pdb=" N MET L 101 " --> pdb=" O LEU L 97 " (cutoff:3.500A) Processing helix chain 'L' and resid 113 through 126 Proline residue: L 124 - end of helix Processing helix chain 'L' and resid 136 through 140 removed outlier: 3.677A pdb=" N LEU L 139 " --> pdb=" O PHE L 136 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N VAL L 140 " --> pdb=" O GLN L 137 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 136 through 140' Processing helix chain 'L' and resid 149 through 162 Processing helix chain 'L' and resid 171 through 173 No H-bonds generated for 'chain 'L' and resid 171 through 173' Processing helix chain 'L' and resid 174 through 179 removed outlier: 4.086A pdb=" N LEU L 178 " --> pdb=" O SER L 174 " (cutoff:3.500A) Processing helix chain 'L' and resid 181 through 188 Processing helix chain 'L' and resid 204 through 217 removed outlier: 3.936A pdb=" N THR L 208 " --> pdb=" O GLY L 204 " (cutoff:3.500A) Processing helix chain 'L' and resid 229 through 238 removed outlier: 3.535A pdb=" N LYS L 233 " --> pdb=" O SER L 229 " (cutoff:3.500A) Processing helix chain 'L' and resid 241 through 259 removed outlier: 3.590A pdb=" N GLU L 255 " --> pdb=" O GLN L 251 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N ASN L 259 " --> pdb=" O GLU L 255 " (cutoff:3.500A) Processing helix chain 'L' and resid 268 through 276 Processing helix chain 'L' and resid 295 through 300 removed outlier: 3.574A pdb=" N MET L 298 " --> pdb=" O THR L 295 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ARG L 300 " --> pdb=" O ASP L 297 " (cutoff:3.500A) Processing helix chain 'M' and resid 5 through 14 removed outlier: 3.619A pdb=" N ILE M 9 " --> pdb=" O ARG M 5 " (cutoff:3.500A) Processing helix chain 'M' and resid 19 through 34 Processing helix chain 'M' and resid 54 through 74 removed outlier: 7.001A pdb=" N ALA M 69 " --> pdb=" O GLN M 65 " (cutoff:3.500A) removed outlier: 5.506A pdb=" N ALA M 70 " --> pdb=" O ALA M 66 " (cutoff:3.500A) Processing helix chain 'M' and resid 89 through 101 removed outlier: 3.700A pdb=" N MET M 101 " --> pdb=" O LEU M 97 " (cutoff:3.500A) Processing helix chain 'M' and resid 113 through 126 Proline residue: M 124 - end of helix Processing helix chain 'M' and resid 136 through 140 removed outlier: 3.677A pdb=" N LEU M 139 " --> pdb=" O PHE M 136 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N VAL M 140 " --> pdb=" O GLN M 137 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 136 through 140' Processing helix chain 'M' and resid 149 through 162 Processing helix chain 'M' and resid 171 through 173 No H-bonds generated for 'chain 'M' and resid 171 through 173' Processing helix chain 'M' and resid 174 through 179 removed outlier: 4.086A pdb=" N LEU M 178 " --> pdb=" O SER M 174 " (cutoff:3.500A) Processing helix chain 'M' and resid 181 through 188 Processing helix chain 'M' and resid 204 through 217 removed outlier: 3.936A pdb=" N THR M 208 " --> pdb=" O GLY M 204 " (cutoff:3.500A) Processing helix chain 'M' and resid 229 through 238 removed outlier: 3.534A pdb=" N LYS M 233 " --> pdb=" O SER M 229 " (cutoff:3.500A) Processing helix chain 'M' and resid 241 through 259 removed outlier: 3.589A pdb=" N GLU M 255 " --> pdb=" O GLN M 251 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N ASN M 259 " --> pdb=" O GLU M 255 " (cutoff:3.500A) Processing helix chain 'M' and resid 268 through 276 Processing helix chain 'M' and resid 295 through 300 removed outlier: 3.575A pdb=" N MET M 298 " --> pdb=" O THR M 295 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ARG M 300 " --> pdb=" O ASP M 297 " (cutoff:3.500A) Processing helix chain 'N' and resid 5 through 14 removed outlier: 3.620A pdb=" N ILE N 9 " --> pdb=" O ARG N 5 " (cutoff:3.500A) Processing helix chain 'N' and resid 19 through 34 Processing helix chain 'N' and resid 54 through 74 removed outlier: 7.002A pdb=" N ALA N 69 " --> pdb=" O GLN N 65 " (cutoff:3.500A) removed outlier: 5.506A pdb=" N ALA N 70 " --> pdb=" O ALA N 66 " (cutoff:3.500A) Processing helix chain 'N' and resid 89 through 101 removed outlier: 3.699A pdb=" N MET N 101 " --> pdb=" O LEU N 97 " (cutoff:3.500A) Processing helix chain 'N' and resid 113 through 126 Proline residue: N 124 - end of helix Processing helix chain 'N' and resid 136 through 140 removed outlier: 3.678A pdb=" N LEU N 139 " --> pdb=" O PHE N 136 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N VAL N 140 " --> pdb=" O GLN N 137 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 136 through 140' Processing helix chain 'N' and resid 149 through 162 Processing helix chain 'N' and resid 171 through 173 No H-bonds generated for 'chain 'N' and resid 171 through 173' Processing helix chain 'N' and resid 174 through 179 removed outlier: 4.087A pdb=" N LEU N 178 " --> pdb=" O SER N 174 " (cutoff:3.500A) Processing helix chain 'N' and resid 181 through 188 Processing helix chain 'N' and resid 204 through 217 removed outlier: 3.937A pdb=" N THR N 208 " --> pdb=" O GLY N 204 " (cutoff:3.500A) Processing helix chain 'N' and resid 229 through 238 removed outlier: 3.535A pdb=" N LYS N 233 " --> pdb=" O SER N 229 " (cutoff:3.500A) Processing helix chain 'N' and resid 241 through 259 removed outlier: 3.590A pdb=" N GLU N 255 " --> pdb=" O GLN N 251 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N ASN N 259 " --> pdb=" O GLU N 255 " (cutoff:3.500A) Processing helix chain 'N' and resid 268 through 276 Processing helix chain 'N' and resid 295 through 300 removed outlier: 3.574A pdb=" N MET N 298 " --> pdb=" O THR N 295 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ARG N 300 " --> pdb=" O ASP N 297 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 79 through 82 Processing sheet with id=AA2, first strand: chain 'B' and resid 79 through 82 Processing sheet with id=AA3, first strand: chain 'C' and resid 79 through 82 Processing sheet with id=AA4, first strand: chain 'D' and resid 79 through 82 Processing sheet with id=AA5, first strand: chain 'E' and resid 79 through 82 Processing sheet with id=AA6, first strand: chain 'F' and resid 79 through 82 Processing sheet with id=AA7, first strand: chain 'G' and resid 79 through 82 Processing sheet with id=AA8, first strand: chain 'H' and resid 79 through 82 Processing sheet with id=AA9, first strand: chain 'I' and resid 79 through 82 Processing sheet with id=AB1, first strand: chain 'J' and resid 79 through 82 Processing sheet with id=AB2, first strand: chain 'K' and resid 79 through 82 Processing sheet with id=AB3, first strand: chain 'L' and resid 79 through 82 Processing sheet with id=AB4, first strand: chain 'M' and resid 79 through 82 Processing sheet with id=AB5, first strand: chain 'N' and resid 79 through 82 1400 hydrogen bonds defined for protein. 4158 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 81 hydrogen bonds 162 hydrogen bond angles 0 basepair planarities 33 basepair parallelities 63 stacking parallelities Total time for adding SS restraints: 6.58 Time building geometry restraints manager: 3.29 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 9609 1.33 - 1.45: 6905 1.45 - 1.57: 20110 1.57 - 1.69: 378 1.69 - 1.81: 266 Bond restraints: 37268 Sorted by residual: bond pdb=" C4 ATP A 401 " pdb=" C5 ATP A 401 " ideal model delta sigma weight residual 1.388 1.467 -0.079 1.00e-02 1.00e+04 6.21e+01 bond pdb=" C4 ATP H 401 " pdb=" C5 ATP H 401 " ideal model delta sigma weight residual 1.388 1.467 -0.079 1.00e-02 1.00e+04 6.19e+01 bond pdb=" C4 ATP I 401 " pdb=" C5 ATP I 401 " ideal model delta sigma weight residual 1.388 1.467 -0.079 1.00e-02 1.00e+04 6.17e+01 bond pdb=" C4 ATP G 401 " pdb=" C5 ATP G 401 " ideal model delta sigma weight residual 1.388 1.466 -0.078 1.00e-02 1.00e+04 6.14e+01 bond pdb=" C4 ATP J 401 " pdb=" C5 ATP J 401 " ideal model delta sigma weight residual 1.388 1.466 -0.078 1.00e-02 1.00e+04 6.14e+01 ... (remaining 37263 not shown) Histogram of bond angle deviations from ideal: 0.00 - 4.37: 49304 4.37 - 8.74: 1128 8.74 - 13.12: 253 13.12 - 17.49: 85 17.49 - 21.86: 28 Bond angle restraints: 50798 Sorted by residual: angle pdb=" PB ATP A 401 " pdb=" O3B ATP A 401 " pdb=" PG ATP A 401 " ideal model delta sigma weight residual 139.87 118.01 21.86 1.00e+00 1.00e+00 4.78e+02 angle pdb=" PB ATP M 401 " pdb=" O3B ATP M 401 " pdb=" PG ATP M 401 " ideal model delta sigma weight residual 139.87 118.01 21.86 1.00e+00 1.00e+00 4.78e+02 angle pdb=" PB ATP L 401 " pdb=" O3B ATP L 401 " pdb=" PG ATP L 401 " ideal model delta sigma weight residual 139.87 118.03 21.84 1.00e+00 1.00e+00 4.77e+02 angle pdb=" PB ATP K 401 " pdb=" O3B ATP K 401 " pdb=" PG ATP K 401 " ideal model delta sigma weight residual 139.87 118.03 21.84 1.00e+00 1.00e+00 4.77e+02 angle pdb=" PB ATP H 401 " pdb=" O3B ATP H 401 " pdb=" PG ATP H 401 " ideal model delta sigma weight residual 139.87 118.04 21.83 1.00e+00 1.00e+00 4.76e+02 ... (remaining 50793 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 18.12: 18378 18.12 - 36.24: 2516 36.24 - 54.36: 1583 54.36 - 72.48: 253 72.48 - 90.60: 128 Dihedral angle restraints: 22858 sinusoidal: 10174 harmonic: 12684 Sorted by residual: dihedral pdb=" CA LEU D 105 " pdb=" C LEU D 105 " pdb=" N ALA D 106 " pdb=" CA ALA D 106 " ideal model delta harmonic sigma weight residual 180.00 141.71 38.29 0 5.00e+00 4.00e-02 5.86e+01 dihedral pdb=" CA LEU G 105 " pdb=" C LEU G 105 " pdb=" N ALA G 106 " pdb=" CA ALA G 106 " ideal model delta harmonic sigma weight residual 180.00 141.74 38.26 0 5.00e+00 4.00e-02 5.86e+01 dihedral pdb=" CA LEU F 105 " pdb=" C LEU F 105 " pdb=" N ALA F 106 " pdb=" CA ALA F 106 " ideal model delta harmonic sigma weight residual 180.00 141.76 38.24 0 5.00e+00 4.00e-02 5.85e+01 ... (remaining 22855 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.122: 5190 0.122 - 0.245: 444 0.245 - 0.367: 2 0.367 - 0.489: 28 0.489 - 0.612: 14 Chirality restraints: 5678 Sorted by residual: chirality pdb=" CB ILE L 77 " pdb=" CA ILE L 77 " pdb=" CG1 ILE L 77 " pdb=" CG2 ILE L 77 " both_signs ideal model delta sigma weight residual False 2.64 2.03 0.61 2.00e-01 2.50e+01 9.35e+00 chirality pdb=" CB ILE M 77 " pdb=" CA ILE M 77 " pdb=" CG1 ILE M 77 " pdb=" CG2 ILE M 77 " both_signs ideal model delta sigma weight residual False 2.64 2.04 0.61 2.00e-01 2.50e+01 9.29e+00 chirality pdb=" CB ILE I 77 " pdb=" CA ILE I 77 " pdb=" CG1 ILE I 77 " pdb=" CG2 ILE I 77 " both_signs ideal model delta sigma weight residual False 2.64 2.04 0.61 2.00e-01 2.50e+01 9.26e+00 ... (remaining 5675 not shown) Planarity restraints: 6232 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB PHE K 206 " 0.029 2.00e-02 2.50e+03 2.56e-02 1.15e+01 pdb=" CG PHE K 206 " -0.059 2.00e-02 2.50e+03 pdb=" CD1 PHE K 206 " 0.013 2.00e-02 2.50e+03 pdb=" CD2 PHE K 206 " 0.005 2.00e-02 2.50e+03 pdb=" CE1 PHE K 206 " -0.000 2.00e-02 2.50e+03 pdb=" CE2 PHE K 206 " 0.008 2.00e-02 2.50e+03 pdb=" CZ PHE K 206 " 0.005 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB PHE D 206 " 0.029 2.00e-02 2.50e+03 2.55e-02 1.14e+01 pdb=" CG PHE D 206 " -0.059 2.00e-02 2.50e+03 pdb=" CD1 PHE D 206 " 0.013 2.00e-02 2.50e+03 pdb=" CD2 PHE D 206 " 0.004 2.00e-02 2.50e+03 pdb=" CE1 PHE D 206 " -0.000 2.00e-02 2.50e+03 pdb=" CE2 PHE D 206 " 0.008 2.00e-02 2.50e+03 pdb=" CZ PHE D 206 " 0.005 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB PHE L 206 " 0.029 2.00e-02 2.50e+03 2.55e-02 1.14e+01 pdb=" CG PHE L 206 " -0.059 2.00e-02 2.50e+03 pdb=" CD1 PHE L 206 " 0.013 2.00e-02 2.50e+03 pdb=" CD2 PHE L 206 " 0.004 2.00e-02 2.50e+03 pdb=" CE1 PHE L 206 " -0.001 2.00e-02 2.50e+03 pdb=" CE2 PHE L 206 " 0.008 2.00e-02 2.50e+03 pdb=" CZ PHE L 206 " 0.006 2.00e-02 2.50e+03 ... (remaining 6229 not shown) Histogram of nonbonded interaction distances: 1.08 - 1.84: 3 1.84 - 2.61: 601 2.61 - 3.37: 46556 3.37 - 4.14: 89831 4.14 - 4.90: 153786 Nonbonded interactions: 290777 Sorted by model distance: nonbonded pdb=" OE1 GLN E 200 " pdb=" CD1 LEU E 299 " model vdw 1.075 3.460 nonbonded pdb=" NE2 GLN C 200 " pdb=" CD1 LEU C 299 " model vdw 1.604 2.832 nonbonded pdb=" OH TYR M 199 " pdb=" N GLY M 204 " model vdw 1.663 3.120 nonbonded pdb=" OE1 GLN N 200 " pdb=" C GLN N 231 " model vdw 1.855 3.270 nonbonded pdb=" OE1 GLN N 200 " pdb=" O GLN N 231 " model vdw 1.857 3.040 ... (remaining 290772 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.700 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.030 Extract box with map and model: 0.580 Check model and map are aligned: 0.060 Set scattering table: 0.110 Process input model: 31.770 Find NCS groups from input model: 0.800 Set up NCS constraints: 0.100 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:1.290 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 35.450 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6545 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 : 0.009 0.082 37270 Z= 0.459 Angle : 1.769 21.862 50798 Z= 1.038 Chirality : 0.079 0.612 5678 Planarity : 0.009 0.058 6232 Dihedral : 22.520 90.602 14654 Min Nonbonded Distance : 1.075 Molprobity Statistics. All-atom Clashscore : 9.19 Ramachandran Plot: Outliers : 0.00 % Allowed : 11.05 % Favored : 88.95 % Rotamer: Outliers : 24.41 % Allowed : 17.56 % Favored : 58.02 % Cbeta Deviations : 0.34 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.34 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -4.66 (0.10), residues: 4326 helix: -3.36 (0.07), residues: 2324 sheet: -1.47 (0.30), residues: 406 loop : -2.80 (0.13), residues: 1596 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.024 0.003 ARG A 11 TYR 0.023 0.003 TYR M 199 PHE 0.059 0.006 PHE K 206 TRP 0.013 0.003 TRP D 154 HIS 0.010 0.003 HIS G 138 Details of bonding type rmsd covalent geometry : bond 0.00876 (37268) covalent geometry : angle 1.76913 (50798) hydrogen bonds : bond 0.15864 ( 1481) hydrogen bonds : angle 7.05597 ( 4320) Misc. bond : bond 0.06154 ( 2) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8652 Ramachandran restraints generated. 4326 Oldfield, 0 Emsley, 4326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8652 Ramachandran restraints generated. 4326 Oldfield, 0 Emsley, 4326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2468 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 916 poor density : 1552 time to evaluate : 1.257 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 24 LYS cc_start: 0.8799 (tttt) cc_final: 0.8597 (tttp) REVERT: A 29 MET cc_start: 0.7615 (OUTLIER) cc_final: 0.6864 (ptp) REVERT: A 30 ASP cc_start: 0.7287 (m-30) cc_final: 0.7081 (m-30) REVERT: A 31 ARG cc_start: 0.7779 (ttt90) cc_final: 0.7532 (ttt90) REVERT: A 60 LYS cc_start: 0.8080 (mmmt) cc_final: 0.7552 (tppt) REVERT: A 62 TYR cc_start: 0.7364 (t80) cc_final: 0.6402 (t80) REVERT: A 65 GLN cc_start: 0.7922 (pt0) cc_final: 0.7594 (pp30) REVERT: A 89 LYS cc_start: 0.8137 (mmmt) cc_final: 0.7670 (mmmt) REVERT: A 91 VAL cc_start: 0.7382 (p) cc_final: 0.6931 (p) REVERT: A 92 ASP cc_start: 0.7518 (t0) cc_final: 0.7150 (t70) REVERT: A 100 GLU cc_start: 0.7996 (OUTLIER) cc_final: 0.7205 (tt0) REVERT: A 112 LEU cc_start: 0.6226 (tp) cc_final: 0.6005 (tp) REVERT: A 119 LEU cc_start: 0.8054 (OUTLIER) cc_final: 0.7389 (pp) REVERT: A 130 LEU cc_start: 0.8515 (tp) cc_final: 0.7500 (mt) REVERT: A 134 ASP cc_start: 0.5921 (OUTLIER) cc_final: 0.5562 (t70) REVERT: A 141 GLU cc_start: 0.5961 (tp30) cc_final: 0.5753 (tm-30) REVERT: A 157 MET cc_start: 0.8039 (ttp) cc_final: 0.7648 (ttp) REVERT: A 184 LEU cc_start: 0.7192 (mt) cc_final: 0.6654 (tp) REVERT: A 185 HIS cc_start: 0.7059 (t70) cc_final: 0.6253 (t-170) REVERT: A 208 THR cc_start: 0.8048 (OUTLIER) cc_final: 0.7185 (t) REVERT: A 210 LEU cc_start: 0.7762 (OUTLIER) cc_final: 0.7523 (tt) REVERT: B 13 LYS cc_start: 0.8423 (tptt) cc_final: 0.8160 (tptt) REVERT: B 24 LYS cc_start: 0.7784 (tttt) cc_final: 0.7431 (ttpt) REVERT: B 26 LEU cc_start: 0.7854 (mt) cc_final: 0.7320 (tp) REVERT: B 28 TYR cc_start: 0.8106 (m-10) cc_final: 0.7567 (m-10) REVERT: B 46 MET cc_start: 0.6393 (tpt) cc_final: 0.5978 (tpp) REVERT: B 80 LEU cc_start: 0.8457 (mp) cc_final: 0.7682 (tt) REVERT: B 82 ILE cc_start: 0.7983 (mm) cc_final: 0.7759 (mm) REVERT: B 87 ASN cc_start: 0.7063 (m-40) cc_final: 0.6760 (m-40) REVERT: B 98 LEU cc_start: 0.6809 (tp) cc_final: 0.6443 (tp) REVERT: B 100 GLU cc_start: 0.6888 (OUTLIER) cc_final: 0.6575 (tm-30) REVERT: B 101 MET cc_start: 0.6377 (ppp) cc_final: 0.5773 (ppp) REVERT: B 129 LYS cc_start: 0.8568 (mmtt) cc_final: 0.8324 (ttpp) REVERT: B 134 ASP cc_start: 0.5991 (OUTLIER) cc_final: 0.5422 (t0) REVERT: B 151 VAL cc_start: 0.8368 (m) cc_final: 0.7679 (p) REVERT: B 157 MET cc_start: 0.7176 (ttp) cc_final: 0.6565 (ttp) REVERT: B 161 LYS cc_start: 0.7954 (mtmm) cc_final: 0.7380 (mtmm) REVERT: B 168 ILE cc_start: 0.7802 (mm) cc_final: 0.6600 (pt) REVERT: B 181 ASN cc_start: 0.7530 (t0) cc_final: 0.7115 (t0) REVERT: B 184 LEU cc_start: 0.8182 (mt) cc_final: 0.7743 (mm) REVERT: B 185 HIS cc_start: 0.7401 (t70) cc_final: 0.7000 (t70) REVERT: B 189 SER cc_start: 0.8472 (OUTLIER) cc_final: 0.8179 (p) REVERT: B 211 GLU cc_start: 0.7805 (OUTLIER) cc_final: 0.7533 (pp20) REVERT: B 215 LYS cc_start: 0.8601 (pttp) cc_final: 0.8201 (pttp) REVERT: B 232 LYS cc_start: 0.6771 (OUTLIER) cc_final: 0.6230 (tptp) REVERT: B 248 LEU cc_start: 0.7465 (OUTLIER) cc_final: 0.6947 (tt) REVERT: B 258 ASP cc_start: 0.7061 (OUTLIER) cc_final: 0.6385 (m-30) REVERT: B 259 ASN cc_start: 0.5784 (p0) cc_final: 0.5549 (p0) REVERT: B 279 ASP cc_start: 0.6015 (OUTLIER) cc_final: 0.5418 (t0) REVERT: B 308 TRP cc_start: 0.5909 (m100) cc_final: 0.5698 (m100) REVERT: B 312 LEU cc_start: 0.6107 (OUTLIER) cc_final: 0.5600 (pt) REVERT: C 8 ARG cc_start: 0.7756 (mtm180) cc_final: 0.7341 (mtp85) REVERT: C 16 PHE cc_start: 0.7526 (t80) cc_final: 0.7040 (t80) REVERT: C 40 SER cc_start: 0.8320 (OUTLIER) cc_final: 0.7907 (p) REVERT: C 60 LYS cc_start: 0.7802 (mmmt) cc_final: 0.7317 (mmmt) REVERT: C 61 LYS cc_start: 0.8428 (tppt) cc_final: 0.8044 (tppt) REVERT: C 62 TYR cc_start: 0.7958 (t80) cc_final: 0.7695 (t80) REVERT: C 64 ASN cc_start: 0.8053 (OUTLIER) cc_final: 0.7842 (t0) REVERT: C 98 LEU cc_start: 0.7938 (tp) cc_final: 0.7675 (tp) REVERT: C 114 ARG cc_start: 0.7281 (ptp-170) cc_final: 0.6784 (mtm110) REVERT: C 122 LEU cc_start: 0.8243 (mt) cc_final: 0.8012 (mt) REVERT: C 128 VAL cc_start: 0.8817 (t) cc_final: 0.8508 (p) REVERT: C 131 ILE cc_start: 0.8601 (OUTLIER) cc_final: 0.8350 (mt) REVERT: C 143 ARG cc_start: 0.6422 (OUTLIER) cc_final: 0.5936 (ptt90) REVERT: C 153 ASN cc_start: 0.8252 (m-40) cc_final: 0.7388 (m-40) REVERT: C 161 LYS cc_start: 0.7982 (mtmm) cc_final: 0.7575 (ttmm) REVERT: C 166 ILE cc_start: 0.8362 (tp) cc_final: 0.8141 (tp) REVERT: C 178 LEU cc_start: 0.8343 (OUTLIER) cc_final: 0.8039 (mt) REVERT: C 181 ASN cc_start: 0.7902 (t0) cc_final: 0.6041 (t0) REVERT: C 185 HIS cc_start: 0.7419 (t70) cc_final: 0.7064 (t70) REVERT: C 207 LYS cc_start: 0.7600 (mmtt) cc_final: 0.7247 (mmtt) REVERT: C 210 LEU cc_start: 0.7558 (OUTLIER) cc_final: 0.7341 (mp) REVERT: C 211 GLU cc_start: 0.7222 (OUTLIER) cc_final: 0.6796 (pp20) REVERT: C 233 LYS cc_start: 0.7529 (OUTLIER) cc_final: 0.7181 (mtpp) REVERT: C 234 LEU cc_start: 0.6976 (OUTLIER) cc_final: 0.6583 (mt) REVERT: C 249 ILE cc_start: 0.8111 (OUTLIER) cc_final: 0.7720 (tp) REVERT: C 271 PHE cc_start: 0.7401 (t80) cc_final: 0.7174 (t80) REVERT: C 279 ASP cc_start: 0.6637 (OUTLIER) cc_final: 0.4992 (t0) REVERT: D 8 ARG cc_start: 0.7989 (mtm180) cc_final: 0.7734 (ptp-110) REVERT: D 13 LYS cc_start: 0.8045 (tptt) cc_final: 0.7631 (tptt) REVERT: D 16 PHE cc_start: 0.7328 (t80) cc_final: 0.6949 (t80) REVERT: D 19 THR cc_start: 0.8206 (t) cc_final: 0.7749 (t) REVERT: D 23 ARG cc_start: 0.7935 (OUTLIER) cc_final: 0.7642 (mtm110) REVERT: D 39 GLU cc_start: 0.6550 (OUTLIER) cc_final: 0.5901 (mp0) REVERT: D 41 GLU cc_start: 0.7199 (OUTLIER) cc_final: 0.6790 (tp30) REVERT: D 45 MET cc_start: 0.6933 (ttm) cc_final: 0.5291 (ttm) REVERT: D 60 LYS cc_start: 0.8100 (mmmt) cc_final: 0.7773 (mtpp) REVERT: D 61 LYS cc_start: 0.8453 (tppt) cc_final: 0.7769 (tppt) REVERT: D 64 ASN cc_start: 0.8449 (OUTLIER) cc_final: 0.8169 (m-40) REVERT: D 86 ASP cc_start: 0.7255 (t70) cc_final: 0.6531 (t0) REVERT: D 87 ASN cc_start: 0.8267 (m-40) cc_final: 0.7939 (m110) REVERT: D 96 GLU cc_start: 0.7750 (pp20) cc_final: 0.7018 (tt0) REVERT: D 111 ASP cc_start: 0.5850 (m-30) cc_final: 0.5493 (m-30) REVERT: D 114 ARG cc_start: 0.7180 (ptp-170) cc_final: 0.6979 (ptp-170) REVERT: D 119 LEU cc_start: 0.8517 (OUTLIER) cc_final: 0.8317 (tt) REVERT: D 134 ASP cc_start: 0.6471 (OUTLIER) cc_final: 0.6067 (t0) REVERT: D 137 GLN cc_start: 0.8530 (pm20) cc_final: 0.8326 (pm20) REVERT: D 146 ARG cc_start: 0.7309 (ptm160) cc_final: 0.6939 (ptm160) REVERT: D 166 ILE cc_start: 0.8545 (tp) cc_final: 0.8247 (tt) REVERT: D 168 ILE cc_start: 0.8450 (mm) cc_final: 0.7941 (mm) REVERT: D 173 TYR cc_start: 0.7994 (p90) cc_final: 0.7762 (p90) REVERT: D 175 LYS cc_start: 0.8381 (ptmt) cc_final: 0.7962 (tttt) REVERT: D 183 GLN cc_start: 0.8177 (mt0) cc_final: 0.7921 (mt0) REVERT: D 191 GLN cc_start: 0.7155 (mp10) cc_final: 0.6644 (mp10) REVERT: D 209 PHE cc_start: 0.7477 (t80) cc_final: 0.7167 (t80) REVERT: D 211 GLU cc_start: 0.7734 (OUTLIER) cc_final: 0.7384 (pp20) REVERT: D 212 TYR cc_start: 0.7447 (m-10) cc_final: 0.7133 (m-10) REVERT: D 213 LEU cc_start: 0.7556 (tt) cc_final: 0.7301 (tp) REVERT: D 232 LYS cc_start: 0.6481 (OUTLIER) cc_final: 0.6023 (tttp) REVERT: D 237 PHE cc_start: 0.7309 (t80) cc_final: 0.7100 (t80) REVERT: D 250 TYR cc_start: 0.7678 (t80) cc_final: 0.7346 (t80) REVERT: D 258 ASP cc_start: 0.6726 (OUTLIER) cc_final: 0.6399 (m-30) REVERT: D 266 GLU cc_start: 0.6675 (OUTLIER) cc_final: 0.6353 (tp30) REVERT: D 271 PHE cc_start: 0.7695 (t80) cc_final: 0.7187 (t80) REVERT: D 275 LEU cc_start: 0.8026 (OUTLIER) cc_final: 0.7483 (mp) REVERT: D 308 TRP cc_start: 0.7352 (m100) cc_final: 0.6477 (m100) REVERT: E 11 ARG cc_start: 0.7557 (OUTLIER) cc_final: 0.7242 (ttt-90) REVERT: E 19 THR cc_start: 0.7719 (t) cc_final: 0.7433 (t) REVERT: E 40 SER cc_start: 0.6878 (OUTLIER) cc_final: 0.6501 (p) REVERT: E 41 GLU cc_start: 0.6837 (OUTLIER) cc_final: 0.6610 (tp30) REVERT: E 59 ILE cc_start: 0.7844 (OUTLIER) cc_final: 0.7612 (pt) REVERT: E 60 LYS cc_start: 0.8009 (mmmt) cc_final: 0.7747 (mmtp) REVERT: E 61 LYS cc_start: 0.8056 (tppt) cc_final: 0.7544 (tppt) REVERT: E 83 GLU cc_start: 0.6820 (pm20) cc_final: 0.6614 (pm20) REVERT: E 86 ASP cc_start: 0.6536 (t70) cc_final: 0.5998 (t70) REVERT: E 87 ASN cc_start: 0.7820 (m-40) cc_final: 0.7558 (m110) REVERT: E 112 LEU cc_start: 0.8704 (tp) cc_final: 0.8326 (tt) REVERT: E 118 ARG cc_start: 0.7491 (ttm170) cc_final: 0.7211 (mtp85) REVERT: E 137 GLN cc_start: 0.7885 (pm20) cc_final: 0.7303 (pm20) REVERT: E 141 GLU cc_start: 0.6940 (tp30) cc_final: 0.6673 (tm-30) REVERT: E 146 ARG cc_start: 0.7330 (ptm160) cc_final: 0.7090 (ttt90) REVERT: E 147 VAL cc_start: 0.8200 (OUTLIER) cc_final: 0.7927 (p) REVERT: E 153 ASN cc_start: 0.8374 (m-40) cc_final: 0.8160 (m-40) REVERT: E 156 LYS cc_start: 0.8273 (OUTLIER) cc_final: 0.7477 (ttpp) REVERT: E 157 MET cc_start: 0.7833 (ttp) cc_final: 0.7142 (mmm) REVERT: E 160 ASN cc_start: 0.7883 (m-40) cc_final: 0.7324 (m110) REVERT: E 161 LYS cc_start: 0.8222 (mtmm) cc_final: 0.8020 (mtmm) REVERT: E 173 TYR cc_start: 0.7933 (p90) cc_final: 0.7679 (p90) REVERT: E 175 LYS cc_start: 0.8362 (ptmt) cc_final: 0.7969 (ttpp) REVERT: E 185 HIS cc_start: 0.7906 (t70) cc_final: 0.7416 (t-170) REVERT: E 191 GLN cc_start: 0.7248 (mp10) cc_final: 0.6958 (mt0) REVERT: E 197 PHE cc_start: 0.6668 (m-10) cc_final: 0.6356 (m-80) REVERT: E 210 LEU cc_start: 0.8488 (OUTLIER) cc_final: 0.7594 (mt) REVERT: E 215 LYS cc_start: 0.8229 (pttp) cc_final: 0.8028 (pttp) REVERT: E 217 LEU cc_start: 0.8137 (mt) cc_final: 0.7779 (mp) REVERT: E 251 GLN cc_start: 0.8734 (mm-40) cc_final: 0.8513 (mm-40) REVERT: E 255 GLU cc_start: 0.7528 (mt-10) cc_final: 0.7122 (tt0) REVERT: E 266 GLU cc_start: 0.6596 (OUTLIER) cc_final: 0.6295 (tp30) REVERT: E 282 ASN cc_start: 0.7084 (p0) cc_final: 0.6543 (p0) REVERT: E 296 GLU cc_start: 0.6928 (OUTLIER) cc_final: 0.6693 (tm-30) REVERT: F 23 ARG cc_start: 0.7894 (OUTLIER) cc_final: 0.7398 (ptt-90) REVERT: F 26 LEU cc_start: 0.7377 (mt) cc_final: 0.7071 (pp) REVERT: F 40 SER cc_start: 0.8419 (OUTLIER) cc_final: 0.8124 (p) REVERT: F 81 HIS cc_start: 0.7830 (t70) cc_final: 0.7513 (t-170) REVERT: F 89 LYS cc_start: 0.7444 (mmmt) cc_final: 0.7122 (mmmt) REVERT: F 91 VAL cc_start: 0.8720 (p) cc_final: 0.8460 (p) REVERT: F 95 ARG cc_start: 0.8191 (ptt180) cc_final: 0.7877 (mtp-110) REVERT: F 97 LEU cc_start: 0.8185 (tt) cc_final: 0.7810 (tp) REVERT: F 118 ARG cc_start: 0.7449 (ttm170) cc_final: 0.6985 (mtm180) REVERT: F 134 ASP cc_start: 0.6473 (OUTLIER) cc_final: 0.5979 (t0) REVERT: F 137 GLN cc_start: 0.7882 (pm20) cc_final: 0.7471 (pm20) REVERT: F 138 HIS cc_start: 0.7991 (m-70) cc_final: 0.7689 (m170) REVERT: F 146 ARG cc_start: 0.7242 (ptm160) cc_final: 0.6657 (ptm160) REVERT: F 150 GLN cc_start: 0.7143 (mm-40) cc_final: 0.6692 (mm-40) REVERT: F 155 LEU cc_start: 0.8592 (OUTLIER) cc_final: 0.8234 (pp) REVERT: F 156 LYS cc_start: 0.8347 (OUTLIER) cc_final: 0.7923 (mtpp) REVERT: F 160 ASN cc_start: 0.8090 (m-40) cc_final: 0.7739 (m-40) REVERT: F 163 LYS cc_start: 0.7365 (OUTLIER) cc_final: 0.7123 (mptt) REVERT: F 165 PRO cc_start: 0.8835 (Cg_endo) cc_final: 0.8614 (Cg_exo) REVERT: F 171 MET cc_start: 0.7204 (OUTLIER) cc_final: 0.6717 (mmm) REVERT: F 175 LYS cc_start: 0.7942 (ptmt) cc_final: 0.7535 (ptpp) REVERT: F 191 GLN cc_start: 0.6250 (mp10) cc_final: 0.5726 (mp10) REVERT: F 194 LEU cc_start: 0.5867 (OUTLIER) cc_final: 0.5154 (mm) REVERT: F 230 LEU cc_start: 0.8003 (mp) cc_final: 0.7603 (tt) REVERT: F 233 LYS cc_start: 0.7745 (OUTLIER) cc_final: 0.7283 (mtmm) REVERT: F 234 LEU cc_start: 0.7562 (OUTLIER) cc_final: 0.7198 (mm) REVERT: F 241 ASN cc_start: 0.7801 (t0) cc_final: 0.6881 (t0) REVERT: F 248 LEU cc_start: 0.8553 (OUTLIER) cc_final: 0.8163 (tp) REVERT: F 254 ILE cc_start: 0.8462 (tp) cc_final: 0.8174 (tp) REVERT: F 271 PHE cc_start: 0.7444 (t80) cc_final: 0.7052 (t80) REVERT: F 275 LEU cc_start: 0.8099 (OUTLIER) cc_final: 0.7560 (mt) REVERT: F 298 MET cc_start: 0.8066 (OUTLIER) cc_final: 0.7794 (mmm) REVERT: F 308 TRP cc_start: 0.7615 (m100) cc_final: 0.7267 (m-10) REVERT: F 311 TYR cc_start: 0.7151 (t80) cc_final: 0.6935 (t80) REVERT: G 34 ASP cc_start: 0.4782 (OUTLIER) cc_final: 0.4233 (m-30) REVERT: G 60 LYS cc_start: 0.7947 (mmmt) cc_final: 0.7134 (tptp) REVERT: G 61 LYS cc_start: 0.8184 (tppt) cc_final: 0.7336 (tppt) REVERT: G 62 TYR cc_start: 0.8076 (t80) cc_final: 0.7635 (t80) REVERT: G 92 ASP cc_start: 0.7928 (t0) cc_final: 0.7682 (t70) REVERT: G 98 LEU cc_start: 0.7016 (tp) cc_final: 0.6694 (tp) REVERT: G 99 VAL cc_start: 0.8245 (OUTLIER) cc_final: 0.7963 (m) REVERT: G 111 ASP cc_start: 0.6700 (m-30) cc_final: 0.6491 (m-30) REVERT: G 141 GLU cc_start: 0.6818 (tp30) cc_final: 0.6372 (tp30) REVERT: G 157 MET cc_start: 0.7929 (ttp) cc_final: 0.7602 (ttp) REVERT: G 161 LYS cc_start: 0.7656 (mtmm) cc_final: 0.7432 (mtmm) REVERT: G 171 MET cc_start: 0.7663 (OUTLIER) cc_final: 0.7460 (mmm) REVERT: G 210 LEU cc_start: 0.7750 (OUTLIER) cc_final: 0.7243 (mp) REVERT: G 214 ASP cc_start: 0.7188 (m-30) cc_final: 0.6771 (m-30) REVERT: G 232 LYS cc_start: 0.7023 (OUTLIER) cc_final: 0.6737 (tttp) REVERT: G 263 THR cc_start: 0.6905 (OUTLIER) cc_final: 0.6620 (m) REVERT: G 265 THR cc_start: 0.6695 (OUTLIER) cc_final: 0.6436 (p) REVERT: G 274 LYS cc_start: 0.7946 (mttt) cc_final: 0.7407 (mtmt) REVERT: G 275 LEU cc_start: 0.7830 (OUTLIER) cc_final: 0.7056 (mt) REVERT: G 284 TRP cc_start: 0.7618 (t60) cc_final: 0.7376 (t60) REVERT: G 285 LYS cc_start: 0.8897 (tptt) cc_final: 0.8524 (mmtt) REVERT: G 288 PHE cc_start: 0.7146 (m-80) cc_final: 0.6444 (m-10) REVERT: G 299 LEU cc_start: 0.8524 (mt) cc_final: 0.8025 (mt) REVERT: H 23 ARG cc_start: 0.7354 (OUTLIER) cc_final: 0.6732 (mtt90) REVERT: H 32 CYS cc_start: 0.7962 (OUTLIER) cc_final: 0.7670 (m) REVERT: H 39 GLU cc_start: 0.6471 (OUTLIER) cc_final: 0.6258 (mp0) REVERT: H 40 SER cc_start: 0.8241 (OUTLIER) cc_final: 0.8024 (p) REVERT: H 60 LYS cc_start: 0.8603 (mmmt) cc_final: 0.8190 (mtmm) REVERT: H 101 MET cc_start: 0.5669 (ppp) cc_final: 0.4755 (ppp) REVERT: H 153 ASN cc_start: 0.8152 (m-40) cc_final: 0.7820 (m-40) REVERT: H 183 GLN cc_start: 0.7014 (mt0) cc_final: 0.6747 (mp-120) REVERT: H 234 LEU cc_start: 0.5718 (OUTLIER) cc_final: 0.5486 (mt) REVERT: H 248 LEU cc_start: 0.7172 (OUTLIER) cc_final: 0.6623 (mp) REVERT: H 249 ILE cc_start: 0.7045 (OUTLIER) cc_final: 0.6661 (mm) REVERT: I 23 ARG cc_start: 0.7994 (OUTLIER) cc_final: 0.7375 (mtt90) REVERT: I 40 SER cc_start: 0.7245 (OUTLIER) cc_final: 0.5157 (p) REVERT: I 41 GLU cc_start: 0.7527 (OUTLIER) cc_final: 0.7162 (tp30) REVERT: I 61 LYS cc_start: 0.8217 (tppt) cc_final: 0.7580 (tppt) REVERT: I 100 GLU cc_start: 0.7719 (OUTLIER) cc_final: 0.7506 (tm-30) REVERT: I 101 MET cc_start: 0.6581 (ppp) cc_final: 0.6343 (ppp) REVERT: I 105 LEU cc_start: 0.6404 (OUTLIER) cc_final: 0.6094 (tp) REVERT: I 112 LEU cc_start: 0.7753 (tp) cc_final: 0.7466 (tt) REVERT: I 119 LEU cc_start: 0.8132 (OUTLIER) cc_final: 0.7930 (tt) REVERT: I 134 ASP cc_start: 0.6218 (OUTLIER) cc_final: 0.5902 (t0) REVERT: I 153 ASN cc_start: 0.8288 (m-40) cc_final: 0.7995 (m-40) REVERT: I 157 MET cc_start: 0.7156 (ttp) cc_final: 0.6816 (ttp) REVERT: I 161 LYS cc_start: 0.8139 (mtmm) cc_final: 0.7661 (ttmm) REVERT: I 167 VAL cc_start: 0.8441 (t) cc_final: 0.8136 (t) REVERT: I 168 ILE cc_start: 0.7228 (mm) cc_final: 0.6861 (mm) REVERT: I 169 PHE cc_start: 0.7111 (m-80) cc_final: 0.6732 (m-80) REVERT: I 171 MET cc_start: 0.7530 (OUTLIER) cc_final: 0.7211 (mmt) REVERT: I 175 LYS cc_start: 0.7559 (ptmt) cc_final: 0.6927 (ttpp) REVERT: I 179 GLN cc_start: 0.8595 (mt0) cc_final: 0.8061 (mt0) REVERT: I 194 LEU cc_start: 0.7950 (OUTLIER) cc_final: 0.7612 (tp) REVERT: I 208 THR cc_start: 0.6178 (OUTLIER) cc_final: 0.5521 (p) REVERT: I 233 LYS cc_start: 0.7637 (OUTLIER) cc_final: 0.7419 (tppt) REVERT: I 248 LEU cc_start: 0.8250 (OUTLIER) cc_final: 0.7672 (tt) REVERT: I 279 ASP cc_start: 0.4228 (OUTLIER) cc_final: 0.3614 (p0) REVERT: J 31 ARG cc_start: 0.7274 (ttt90) cc_final: 0.6924 (tpt-90) REVERT: J 60 LYS cc_start: 0.8228 (mmmt) cc_final: 0.7442 (tptp) REVERT: J 84 LEU cc_start: 0.8261 (mt) cc_final: 0.7767 (mt) REVERT: J 89 LYS cc_start: 0.8327 (mmmt) cc_final: 0.7783 (ttmm) REVERT: J 97 LEU cc_start: 0.8512 (tt) cc_final: 0.8258 (tt) REVERT: J 98 LEU cc_start: 0.7624 (tp) cc_final: 0.7276 (tp) REVERT: J 105 LEU cc_start: 0.8429 (OUTLIER) cc_final: 0.7757 (tp) REVERT: J 112 LEU cc_start: 0.7760 (tp) cc_final: 0.7336 (pp) REVERT: J 115 LEU cc_start: 0.8054 (pp) cc_final: 0.7773 (pp) REVERT: J 119 LEU cc_start: 0.8846 (OUTLIER) cc_final: 0.8184 (tt) REVERT: J 121 GLU cc_start: 0.7949 (OUTLIER) cc_final: 0.7724 (pp20) REVERT: J 143 ARG cc_start: 0.6738 (OUTLIER) cc_final: 0.6193 (ptt180) REVERT: J 146 ARG cc_start: 0.7016 (ptm160) cc_final: 0.6781 (ptm160) REVERT: J 151 VAL cc_start: 0.8843 (m) cc_final: 0.8436 (t) REVERT: J 156 LYS cc_start: 0.8110 (OUTLIER) cc_final: 0.7707 (mtmm) REVERT: J 157 MET cc_start: 0.7321 (ttp) cc_final: 0.6713 (ttp) REVERT: J 158 ILE cc_start: 0.8406 (tp) cc_final: 0.7965 (tt) REVERT: J 160 ASN cc_start: 0.8128 (m-40) cc_final: 0.7609 (m110) REVERT: J 161 LYS cc_start: 0.8368 (mtmm) cc_final: 0.7604 (mtmm) REVERT: J 175 LYS cc_start: 0.7889 (ptmt) cc_final: 0.7686 (ptpt) REVERT: J 181 ASN cc_start: 0.8347 (t0) cc_final: 0.8006 (t0) REVERT: J 184 LEU cc_start: 0.8280 (mt) cc_final: 0.7525 (mt) REVERT: J 220 GLU cc_start: 0.4938 (OUTLIER) cc_final: 0.4720 (pm20) REVERT: J 227 ASN cc_start: 0.7902 (m-40) cc_final: 0.6406 (m110) REVERT: J 257 ILE cc_start: 0.6875 (OUTLIER) cc_final: 0.6481 (mt) REVERT: J 258 ASP cc_start: 0.6611 (OUTLIER) cc_final: 0.6232 (m-30) REVERT: J 269 PHE cc_start: 0.6374 (t80) cc_final: 0.5964 (t80) REVERT: J 306 ILE cc_start: 0.7157 (OUTLIER) cc_final: 0.6926 (tp) REVERT: J 311 TYR cc_start: 0.6772 (t80) cc_final: 0.6234 (t80) REVERT: K 16 PHE cc_start: 0.7423 (t80) cc_final: 0.7034 (t80) REVERT: K 23 ARG cc_start: 0.7668 (OUTLIER) cc_final: 0.7310 (mtm110) REVERT: K 24 LYS cc_start: 0.8488 (tttt) cc_final: 0.8142 (ttmm) REVERT: K 26 LEU cc_start: 0.8766 (mt) cc_final: 0.8387 (mt) REVERT: K 29 MET cc_start: 0.7142 (OUTLIER) cc_final: 0.6537 (ptp) REVERT: K 30 ASP cc_start: 0.7312 (m-30) cc_final: 0.7105 (p0) REVERT: K 33 ARG cc_start: 0.7408 (ttp-170) cc_final: 0.7057 (ttp-170) REVERT: K 37 ASP cc_start: 0.7389 (p0) cc_final: 0.6849 (p0) REVERT: K 47 VAL cc_start: 0.7876 (t) cc_final: 0.7073 (t) REVERT: K 48 TYR cc_start: 0.7976 (m-80) cc_final: 0.7606 (m-10) REVERT: K 60 LYS cc_start: 0.8252 (mmmt) cc_final: 0.7737 (mmmt) REVERT: K 62 TYR cc_start: 0.7790 (t80) cc_final: 0.6627 (t80) REVERT: K 76 ILE cc_start: 0.7095 (mm) cc_final: 0.6874 (mm) REVERT: K 81 HIS cc_start: 0.6858 (t70) cc_final: 0.6657 (t70) REVERT: K 84 LEU cc_start: 0.8251 (mt) cc_final: 0.7953 (mt) REVERT: K 89 LYS cc_start: 0.8501 (mmmt) cc_final: 0.8081 (mmtm) REVERT: K 98 LEU cc_start: 0.8154 (tp) cc_final: 0.7778 (tt) REVERT: K 118 ARG cc_start: 0.7388 (ttm170) cc_final: 0.7050 (ttm170) REVERT: K 119 LEU cc_start: 0.8288 (OUTLIER) cc_final: 0.7967 (pp) REVERT: K 122 LEU cc_start: 0.8981 (mt) cc_final: 0.8706 (tt) REVERT: K 133 ILE cc_start: 0.8358 (mt) cc_final: 0.7993 (mm) REVERT: K 153 ASN cc_start: 0.7393 (m-40) cc_final: 0.6657 (p0) REVERT: K 154 TRP cc_start: 0.8025 (t60) cc_final: 0.7692 (t60) REVERT: K 155 LEU cc_start: 0.7738 (OUTLIER) cc_final: 0.7472 (tt) REVERT: K 157 MET cc_start: 0.7826 (ttp) cc_final: 0.7601 (ttp) REVERT: K 168 ILE cc_start: 0.8039 (mm) cc_final: 0.7506 (mm) REVERT: K 175 LYS cc_start: 0.8029 (ptmt) cc_final: 0.7203 (pttp) REVERT: K 178 LEU cc_start: 0.8695 (OUTLIER) cc_final: 0.8269 (mt) REVERT: K 241 ASN cc_start: 0.7387 (t0) cc_final: 0.7135 (t0) REVERT: K 254 ILE cc_start: 0.7832 (tp) cc_final: 0.7591 (tp) REVERT: K 257 ILE cc_start: 0.7664 (OUTLIER) cc_final: 0.7408 (tp) REVERT: K 266 GLU cc_start: 0.5574 (OUTLIER) cc_final: 0.4871 (tp30) REVERT: K 279 ASP cc_start: 0.7457 (OUTLIER) cc_final: 0.6972 (p0) REVERT: K 285 LYS cc_start: 0.8133 (tptt) cc_final: 0.7875 (tptm) REVERT: L 11 ARG cc_start: 0.7586 (OUTLIER) cc_final: 0.7306 (ttp80) REVERT: L 23 ARG cc_start: 0.7442 (OUTLIER) cc_final: 0.7150 (mtm-85) REVERT: L 29 MET cc_start: 0.7737 (OUTLIER) cc_final: 0.6614 (ptp) REVERT: L 30 ASP cc_start: 0.7574 (m-30) cc_final: 0.7296 (m-30) REVERT: L 60 LYS cc_start: 0.8496 (mmmt) cc_final: 0.8108 (mmmt) REVERT: L 62 TYR cc_start: 0.8119 (t80) cc_final: 0.6891 (t80) REVERT: L 65 GLN cc_start: 0.8233 (pt0) cc_final: 0.7872 (pp30) REVERT: L 100 GLU cc_start: 0.7246 (OUTLIER) cc_final: 0.6294 (tt0) REVERT: L 101 MET cc_start: 0.6423 (ppp) cc_final: 0.6211 (ppp) REVERT: L 112 LEU cc_start: 0.7578 (tp) cc_final: 0.7358 (tt) REVERT: L 118 ARG cc_start: 0.7336 (ttm170) cc_final: 0.6854 (mtm180) REVERT: L 133 ILE cc_start: 0.8128 (mt) cc_final: 0.7105 (tp) REVERT: L 151 VAL cc_start: 0.8140 (m) cc_final: 0.7902 (p) REVERT: L 153 ASN cc_start: 0.8537 (m-40) cc_final: 0.8220 (m-40) REVERT: L 157 MET cc_start: 0.7408 (ttp) cc_final: 0.7116 (ttp) REVERT: L 161 LYS cc_start: 0.7565 (mtmm) cc_final: 0.7027 (ptpp) REVERT: L 163 LYS cc_start: 0.7634 (OUTLIER) cc_final: 0.7138 (mttt) REVERT: L 168 ILE cc_start: 0.8311 (mm) cc_final: 0.7995 (mt) REVERT: L 175 LYS cc_start: 0.7876 (ptmt) cc_final: 0.7567 (ptpp) REVERT: L 193 GLU cc_start: 0.5926 (OUTLIER) cc_final: 0.5603 (tp30) REVERT: L 194 LEU cc_start: 0.7424 (OUTLIER) cc_final: 0.6586 (mt) REVERT: L 208 THR cc_start: 0.6729 (OUTLIER) cc_final: 0.5162 (p) REVERT: L 232 LYS cc_start: 0.8321 (OUTLIER) cc_final: 0.7982 (tptt) REVERT: L 235 TYR cc_start: 0.7084 (t80) cc_final: 0.6624 (t80) REVERT: L 275 LEU cc_start: 0.7199 (OUTLIER) cc_final: 0.6634 (mp) REVERT: L 279 ASP cc_start: 0.7064 (OUTLIER) cc_final: 0.6270 (p0) REVERT: M 23 ARG cc_start: 0.8406 (OUTLIER) cc_final: 0.7961 (ptt-90) REVERT: M 26 LEU cc_start: 0.8252 (mt) cc_final: 0.7784 (mm) REVERT: M 29 MET cc_start: 0.7160 (OUTLIER) cc_final: 0.6040 (ptt) REVERT: M 35 LEU cc_start: 0.8431 (tp) cc_final: 0.8036 (tp) REVERT: M 48 TYR cc_start: 0.5337 (m-80) cc_final: 0.4929 (m-80) REVERT: M 55 LYS cc_start: 0.8061 (mtmt) cc_final: 0.7783 (mttp) REVERT: M 60 LYS cc_start: 0.8570 (mmmt) cc_final: 0.8145 (mmmt) REVERT: M 61 LYS cc_start: 0.8203 (tppt) cc_final: 0.7663 (tppt) REVERT: M 62 TYR cc_start: 0.8231 (t80) cc_final: 0.7860 (t80) REVERT: M 95 ARG cc_start: 0.8061 (ptt180) cc_final: 0.7433 (mtm110) REVERT: M 100 GLU cc_start: 0.8084 (OUTLIER) cc_final: 0.7868 (tt0) REVERT: M 101 MET cc_start: 0.6307 (ppp) cc_final: 0.5514 (ppp) REVERT: M 134 ASP cc_start: 0.5767 (OUTLIER) cc_final: 0.5415 (t0) REVERT: M 136 PHE cc_start: 0.7558 (t80) cc_final: 0.7045 (t80) REVERT: M 149 THR cc_start: 0.7436 (OUTLIER) cc_final: 0.7114 (t) REVERT: M 153 ASN cc_start: 0.7418 (m-40) cc_final: 0.5958 (m-40) REVERT: M 154 TRP cc_start: 0.7611 (t60) cc_final: 0.7089 (t60) REVERT: M 175 LYS cc_start: 0.8119 (ptmt) cc_final: 0.7675 (mtmm) REVERT: M 178 LEU cc_start: 0.8609 (OUTLIER) cc_final: 0.8337 (mp) REVERT: M 189 SER cc_start: 0.7660 (OUTLIER) cc_final: 0.7400 (p) REVERT: M 194 LEU cc_start: 0.8229 (OUTLIER) cc_final: 0.7844 (tp) REVERT: M 208 THR cc_start: 0.7659 (OUTLIER) cc_final: 0.5965 (t) REVERT: M 212 TYR cc_start: 0.7015 (m-10) cc_final: 0.6226 (m-80) REVERT: M 225 LEU cc_start: 0.8390 (tp) cc_final: 0.8020 (tp) REVERT: M 232 LYS cc_start: 0.8227 (OUTLIER) cc_final: 0.7804 (tttp) REVERT: M 241 ASN cc_start: 0.7402 (t0) cc_final: 0.6960 (t0) REVERT: M 242 MET cc_start: 0.7507 (tpp) cc_final: 0.7149 (tpp) REVERT: M 245 LEU cc_start: 0.8296 (tt) cc_final: 0.7752 (pp) REVERT: M 248 LEU cc_start: 0.8498 (OUTLIER) cc_final: 0.7439 (tp) REVERT: M 255 GLU cc_start: 0.6991 (mt-10) cc_final: 0.6589 (tt0) REVERT: M 271 PHE cc_start: 0.7141 (t80) cc_final: 0.6265 (t80) REVERT: M 275 LEU cc_start: 0.8482 (OUTLIER) cc_final: 0.8152 (mp) REVERT: M 279 ASP cc_start: 0.6317 (OUTLIER) cc_final: 0.5383 (t0) REVERT: M 285 LYS cc_start: 0.8669 (tptt) cc_final: 0.8380 (mptt) REVERT: M 295 THR cc_start: 0.8404 (p) cc_final: 0.7723 (p) REVERT: M 296 GLU cc_start: 0.6935 (OUTLIER) cc_final: 0.6698 (tm-30) REVERT: N 23 ARG cc_start: 0.8177 (OUTLIER) cc_final: 0.7787 (mtt90) REVERT: N 41 GLU cc_start: 0.6271 (OUTLIER) cc_final: 0.5981 (tp30) REVERT: N 55 LYS cc_start: 0.7715 (mtmt) cc_final: 0.7291 (mtmt) REVERT: N 58 VAL cc_start: 0.6689 (t) cc_final: 0.6419 (t) REVERT: N 138 HIS cc_start: 0.7344 (m-70) cc_final: 0.6926 (m170) REVERT: N 148 LEU cc_start: 0.6238 (pp) cc_final: 0.5320 (pp) REVERT: N 178 LEU cc_start: 0.7744 (OUTLIER) cc_final: 0.7489 (mp) REVERT: N 212 TYR cc_start: 0.8091 (m-10) cc_final: 0.7845 (m-80) REVERT: N 213 LEU cc_start: 0.8793 (tt) cc_final: 0.8366 (tt) REVERT: N 230 LEU cc_start: 0.7115 (mp) cc_final: 0.6875 (tt) REVERT: N 234 LEU cc_start: 0.7373 (OUTLIER) cc_final: 0.7095 (mt) REVERT: N 237 PHE cc_start: 0.6669 (t80) cc_final: 0.5841 (t80) REVERT: N 271 PHE cc_start: 0.7196 (t80) cc_final: 0.6839 (t80) REVERT: N 279 ASP cc_start: 0.7104 (OUTLIER) cc_final: 0.5537 (p0) REVERT: N 295 THR cc_start: 0.6849 (p) cc_final: 0.6475 (p) outliers start: 916 outliers final: 369 residues processed: 2142 average time/residue: 0.2400 time to fit residues: 799.8854 Evaluate side-chains 1869 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 503 poor density : 1366 time to evaluate : 1.402 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 11 ARG Chi-restraints excluded: chain A residue 23 ARG Chi-restraints excluded: chain A residue 29 MET Chi-restraints excluded: chain A residue 34 ASP Chi-restraints excluded: chain A residue 59 ILE Chi-restraints excluded: chain A residue 63 LEU Chi-restraints excluded: chain A residue 64 ASN Chi-restraints excluded: chain A residue 100 GLU Chi-restraints excluded: chain A residue 116 THR Chi-restraints excluded: chain A residue 117 LYS Chi-restraints excluded: chain A residue 119 LEU Chi-restraints excluded: chain A residue 123 ILE Chi-restraints excluded: chain A residue 134 ASP Chi-restraints excluded: chain A residue 155 LEU Chi-restraints excluded: chain A residue 156 LYS Chi-restraints excluded: chain A residue 163 LYS Chi-restraints excluded: chain A residue 203 ARG Chi-restraints excluded: chain A residue 208 THR Chi-restraints excluded: chain A residue 210 LEU Chi-restraints excluded: chain A residue 211 GLU Chi-restraints excluded: chain A residue 220 GLU Chi-restraints excluded: chain A residue 228 GLU Chi-restraints excluded: chain A residue 233 LYS Chi-restraints excluded: chain A residue 260 GLN Chi-restraints excluded: chain A residue 262 GLU Chi-restraints excluded: chain A residue 263 THR Chi-restraints excluded: chain A residue 265 THR Chi-restraints excluded: chain A residue 266 GLU Chi-restraints excluded: chain A residue 279 ASP Chi-restraints excluded: chain A residue 289 GLU Chi-restraints excluded: chain A residue 309 GLU Chi-restraints excluded: chain B residue 11 ARG Chi-restraints excluded: chain B residue 23 ARG Chi-restraints excluded: chain B residue 29 MET Chi-restraints excluded: chain B residue 39 GLU Chi-restraints excluded: chain B residue 59 ILE Chi-restraints excluded: chain B residue 63 LEU Chi-restraints excluded: chain B residue 64 ASN Chi-restraints excluded: chain B residue 100 GLU Chi-restraints excluded: chain B residue 105 LEU Chi-restraints excluded: chain B residue 117 LYS Chi-restraints excluded: chain B residue 134 ASP Chi-restraints excluded: chain B residue 143 ARG Chi-restraints excluded: chain B residue 147 VAL Chi-restraints excluded: chain B residue 171 MET Chi-restraints excluded: chain B residue 189 SER Chi-restraints excluded: chain B residue 203 ARG Chi-restraints excluded: chain B residue 210 LEU Chi-restraints excluded: chain B residue 211 GLU Chi-restraints excluded: chain B residue 220 GLU Chi-restraints excluded: chain B residue 232 LYS Chi-restraints excluded: chain B residue 248 LEU Chi-restraints excluded: chain B residue 257 ILE Chi-restraints excluded: chain B residue 258 ASP Chi-restraints excluded: chain B residue 260 GLN Chi-restraints excluded: chain B residue 262 GLU Chi-restraints excluded: chain B residue 266 GLU Chi-restraints excluded: chain B residue 277 SER Chi-restraints excluded: chain B residue 279 ASP Chi-restraints excluded: chain B residue 289 GLU Chi-restraints excluded: chain B residue 296 GLU Chi-restraints excluded: chain B residue 297 ASP Chi-restraints excluded: chain B residue 306 ILE Chi-restraints excluded: chain B residue 309 GLU Chi-restraints excluded: chain B residue 312 LEU Chi-restraints excluded: chain C residue 11 ARG Chi-restraints excluded: chain C residue 29 MET Chi-restraints excluded: chain C residue 34 ASP Chi-restraints excluded: chain C residue 39 GLU Chi-restraints excluded: chain C residue 40 SER Chi-restraints excluded: chain C residue 41 GLU Chi-restraints excluded: chain C residue 59 ILE Chi-restraints excluded: chain C residue 63 LEU Chi-restraints excluded: chain C residue 64 ASN Chi-restraints excluded: chain C residue 100 GLU Chi-restraints excluded: chain C residue 105 LEU Chi-restraints excluded: chain C residue 117 LYS Chi-restraints excluded: chain C residue 119 LEU Chi-restraints excluded: chain C residue 121 GLU Chi-restraints excluded: chain C residue 123 ILE Chi-restraints excluded: chain C residue 131 ILE Chi-restraints excluded: chain C residue 143 ARG Chi-restraints excluded: chain C residue 149 THR Chi-restraints excluded: chain C residue 155 LEU Chi-restraints excluded: chain C residue 156 LYS Chi-restraints excluded: chain C residue 178 LEU Chi-restraints excluded: chain C residue 189 SER Chi-restraints excluded: chain C residue 203 ARG Chi-restraints excluded: chain C residue 210 LEU Chi-restraints excluded: chain C residue 211 GLU Chi-restraints excluded: chain C residue 220 GLU Chi-restraints excluded: chain C residue 233 LYS Chi-restraints excluded: chain C residue 234 LEU Chi-restraints excluded: chain C residue 248 LEU Chi-restraints excluded: chain C residue 249 ILE Chi-restraints excluded: chain C residue 257 ILE Chi-restraints excluded: chain C residue 260 GLN Chi-restraints excluded: chain C residue 262 GLU Chi-restraints excluded: chain C residue 266 GLU Chi-restraints excluded: chain C residue 275 LEU Chi-restraints excluded: chain C residue 277 SER Chi-restraints excluded: chain C residue 279 ASP Chi-restraints excluded: chain C residue 289 GLU Chi-restraints excluded: chain C residue 293 GLU Chi-restraints excluded: chain C residue 309 GLU Chi-restraints excluded: chain C residue 312 LEU Chi-restraints excluded: chain D residue 11 ARG Chi-restraints excluded: chain D residue 23 ARG Chi-restraints excluded: chain D residue 34 ASP Chi-restraints excluded: chain D residue 39 GLU Chi-restraints excluded: chain D residue 41 GLU Chi-restraints excluded: chain D residue 63 LEU Chi-restraints excluded: chain D residue 64 ASN Chi-restraints excluded: chain D residue 100 GLU Chi-restraints excluded: chain D residue 117 LYS Chi-restraints excluded: chain D residue 119 LEU Chi-restraints excluded: chain D residue 134 ASP Chi-restraints excluded: chain D residue 155 LEU Chi-restraints excluded: chain D residue 171 MET Chi-restraints excluded: chain D residue 203 ARG Chi-restraints excluded: chain D residue 205 VAL Chi-restraints excluded: chain D residue 208 THR Chi-restraints excluded: chain D residue 210 LEU Chi-restraints excluded: chain D residue 211 GLU Chi-restraints excluded: chain D residue 228 GLU Chi-restraints excluded: chain D residue 232 LYS Chi-restraints excluded: chain D residue 258 ASP Chi-restraints excluded: chain D residue 260 GLN Chi-restraints excluded: chain D residue 262 GLU Chi-restraints excluded: chain D residue 263 THR Chi-restraints excluded: chain D residue 266 GLU Chi-restraints excluded: chain D residue 275 LEU Chi-restraints excluded: chain D residue 286 ASN Chi-restraints excluded: chain D residue 289 GLU Chi-restraints excluded: chain D residue 293 GLU Chi-restraints excluded: chain D residue 309 GLU Chi-restraints excluded: chain D residue 312 LEU Chi-restraints excluded: chain E residue 11 ARG Chi-restraints excluded: chain E residue 32 CYS Chi-restraints excluded: chain E residue 39 GLU Chi-restraints excluded: chain E residue 40 SER Chi-restraints excluded: chain E residue 41 GLU Chi-restraints excluded: chain E residue 59 ILE Chi-restraints excluded: chain E residue 63 LEU Chi-restraints excluded: chain E residue 100 GLU Chi-restraints excluded: chain E residue 105 LEU Chi-restraints excluded: chain E residue 119 LEU Chi-restraints excluded: chain E residue 121 GLU Chi-restraints excluded: chain E residue 123 ILE Chi-restraints excluded: chain E residue 147 VAL Chi-restraints excluded: chain E residue 156 LYS Chi-restraints excluded: chain E residue 200 GLN Chi-restraints excluded: chain E residue 203 ARG Chi-restraints excluded: chain E residue 205 VAL Chi-restraints excluded: chain E residue 208 THR Chi-restraints excluded: chain E residue 210 LEU Chi-restraints excluded: chain E residue 211 GLU Chi-restraints excluded: chain E residue 220 GLU Chi-restraints excluded: chain E residue 228 GLU Chi-restraints excluded: chain E residue 248 LEU Chi-restraints excluded: chain E residue 257 ILE Chi-restraints excluded: chain E residue 258 ASP Chi-restraints excluded: chain E residue 260 GLN Chi-restraints excluded: chain E residue 262 GLU Chi-restraints excluded: chain E residue 265 THR Chi-restraints excluded: chain E residue 266 GLU Chi-restraints excluded: chain E residue 277 SER Chi-restraints excluded: chain E residue 289 GLU Chi-restraints excluded: chain E residue 293 GLU Chi-restraints excluded: chain E residue 296 GLU Chi-restraints excluded: chain E residue 309 GLU Chi-restraints excluded: chain E residue 312 LEU Chi-restraints excluded: chain F residue 11 ARG Chi-restraints excluded: chain F residue 23 ARG Chi-restraints excluded: chain F residue 29 MET Chi-restraints excluded: chain F residue 32 CYS Chi-restraints excluded: chain F residue 39 GLU Chi-restraints excluded: chain F residue 40 SER Chi-restraints excluded: chain F residue 59 ILE Chi-restraints excluded: chain F residue 105 LEU Chi-restraints excluded: chain F residue 116 THR Chi-restraints excluded: chain F residue 117 LYS Chi-restraints excluded: chain F residue 121 GLU Chi-restraints excluded: chain F residue 131 ILE Chi-restraints excluded: chain F residue 134 ASP Chi-restraints excluded: chain F residue 147 VAL Chi-restraints excluded: chain F residue 155 LEU Chi-restraints excluded: chain F residue 156 LYS Chi-restraints excluded: chain F residue 163 LYS Chi-restraints excluded: chain F residue 171 MET Chi-restraints excluded: chain F residue 193 GLU Chi-restraints excluded: chain F residue 194 LEU Chi-restraints excluded: chain F residue 200 GLN Chi-restraints excluded: chain F residue 203 ARG Chi-restraints excluded: chain F residue 211 GLU Chi-restraints excluded: chain F residue 220 GLU Chi-restraints excluded: chain F residue 228 GLU Chi-restraints excluded: chain F residue 232 LYS Chi-restraints excluded: chain F residue 233 LYS Chi-restraints excluded: chain F residue 234 LEU Chi-restraints excluded: chain F residue 248 LEU Chi-restraints excluded: chain F residue 257 ILE Chi-restraints excluded: chain F residue 260 GLN Chi-restraints excluded: chain F residue 262 GLU Chi-restraints excluded: chain F residue 266 GLU Chi-restraints excluded: chain F residue 275 LEU Chi-restraints excluded: chain F residue 289 GLU Chi-restraints excluded: chain F residue 298 MET Chi-restraints excluded: chain F residue 309 GLU Chi-restraints excluded: chain F residue 312 LEU Chi-restraints excluded: chain G residue 11 ARG Chi-restraints excluded: chain G residue 29 MET Chi-restraints excluded: chain G residue 32 CYS Chi-restraints excluded: chain G residue 34 ASP Chi-restraints excluded: chain G residue 39 GLU Chi-restraints excluded: chain G residue 40 SER Chi-restraints excluded: chain G residue 51 SER Chi-restraints excluded: chain G residue 59 ILE Chi-restraints excluded: chain G residue 63 LEU Chi-restraints excluded: chain G residue 64 ASN Chi-restraints excluded: chain G residue 99 VAL Chi-restraints excluded: chain G residue 100 GLU Chi-restraints excluded: chain G residue 105 LEU Chi-restraints excluded: chain G residue 116 THR Chi-restraints excluded: chain G residue 117 LYS Chi-restraints excluded: chain G residue 119 LEU Chi-restraints excluded: chain G residue 121 GLU Chi-restraints excluded: chain G residue 123 ILE Chi-restraints excluded: chain G residue 143 ARG Chi-restraints excluded: chain G residue 155 LEU Chi-restraints excluded: chain G residue 163 LYS Chi-restraints excluded: chain G residue 171 MET Chi-restraints excluded: chain G residue 178 LEU Chi-restraints excluded: chain G residue 193 GLU Chi-restraints excluded: chain G residue 203 ARG Chi-restraints excluded: chain G residue 205 VAL Chi-restraints excluded: chain G residue 210 LEU Chi-restraints excluded: chain G residue 211 GLU Chi-restraints excluded: chain G residue 220 GLU Chi-restraints excluded: chain G residue 232 LYS Chi-restraints excluded: chain G residue 248 LEU Chi-restraints excluded: chain G residue 260 GLN Chi-restraints excluded: chain G residue 262 GLU Chi-restraints excluded: chain G residue 263 THR Chi-restraints excluded: chain G residue 265 THR Chi-restraints excluded: chain G residue 266 GLU Chi-restraints excluded: chain G residue 275 LEU Chi-restraints excluded: chain G residue 277 SER Chi-restraints excluded: chain G residue 286 ASN Chi-restraints excluded: chain G residue 289 GLU Chi-restraints excluded: chain G residue 297 ASP Chi-restraints excluded: chain G residue 309 GLU Chi-restraints excluded: chain G residue 312 LEU Chi-restraints excluded: chain H residue 11 ARG Chi-restraints excluded: chain H residue 23 ARG Chi-restraints excluded: chain H residue 32 CYS Chi-restraints excluded: chain H residue 34 ASP Chi-restraints excluded: chain H residue 39 GLU Chi-restraints excluded: chain H residue 40 SER Chi-restraints excluded: chain H residue 51 SER Chi-restraints excluded: chain H residue 59 ILE Chi-restraints excluded: chain H residue 105 LEU Chi-restraints excluded: chain H residue 117 LYS Chi-restraints excluded: chain H residue 119 LEU Chi-restraints excluded: chain H residue 121 GLU Chi-restraints excluded: chain H residue 123 ILE Chi-restraints excluded: chain H residue 143 ARG Chi-restraints excluded: chain H residue 147 VAL Chi-restraints excluded: chain H residue 155 LEU Chi-restraints excluded: chain H residue 203 ARG Chi-restraints excluded: chain H residue 208 THR Chi-restraints excluded: chain H residue 228 GLU Chi-restraints excluded: chain H residue 232 LYS Chi-restraints excluded: chain H residue 233 LYS Chi-restraints excluded: chain H residue 234 LEU Chi-restraints excluded: chain H residue 248 LEU Chi-restraints excluded: chain H residue 249 ILE Chi-restraints excluded: chain H residue 260 GLN Chi-restraints excluded: chain H residue 262 GLU Chi-restraints excluded: chain H residue 263 THR Chi-restraints excluded: chain H residue 266 GLU Chi-restraints excluded: chain H residue 289 GLU Chi-restraints excluded: chain H residue 297 ASP Chi-restraints excluded: chain H residue 298 MET Chi-restraints excluded: chain H residue 309 GLU Chi-restraints excluded: chain H residue 312 LEU Chi-restraints excluded: chain I residue 11 ARG Chi-restraints excluded: chain I residue 23 ARG Chi-restraints excluded: chain I residue 29 MET Chi-restraints excluded: chain I residue 34 ASP Chi-restraints excluded: chain I residue 39 GLU Chi-restraints excluded: chain I residue 40 SER Chi-restraints excluded: chain I residue 41 GLU Chi-restraints excluded: chain I residue 59 ILE Chi-restraints excluded: chain I residue 100 GLU Chi-restraints excluded: chain I residue 105 LEU Chi-restraints excluded: chain I residue 116 THR Chi-restraints excluded: chain I residue 117 LYS Chi-restraints excluded: chain I residue 119 LEU Chi-restraints excluded: chain I residue 121 GLU Chi-restraints excluded: chain I residue 134 ASP Chi-restraints excluded: chain I residue 143 ARG Chi-restraints excluded: chain I residue 149 THR Chi-restraints excluded: chain I residue 155 LEU Chi-restraints excluded: chain I residue 171 MET Chi-restraints excluded: chain I residue 178 LEU Chi-restraints excluded: chain I residue 194 LEU Chi-restraints excluded: chain I residue 203 ARG Chi-restraints excluded: chain I residue 208 THR Chi-restraints excluded: chain I residue 211 GLU Chi-restraints excluded: chain I residue 220 GLU Chi-restraints excluded: chain I residue 233 LYS Chi-restraints excluded: chain I residue 248 LEU Chi-restraints excluded: chain I residue 260 GLN Chi-restraints excluded: chain I residue 262 GLU Chi-restraints excluded: chain I residue 266 GLU Chi-restraints excluded: chain I residue 277 SER Chi-restraints excluded: chain I residue 279 ASP Chi-restraints excluded: chain I residue 289 GLU Chi-restraints excluded: chain I residue 306 ILE Chi-restraints excluded: chain I residue 309 GLU Chi-restraints excluded: chain J residue 23 ARG Chi-restraints excluded: chain J residue 29 MET Chi-restraints excluded: chain J residue 32 CYS Chi-restraints excluded: chain J residue 34 ASP Chi-restraints excluded: chain J residue 40 SER Chi-restraints excluded: chain J residue 100 GLU Chi-restraints excluded: chain J residue 105 LEU Chi-restraints excluded: chain J residue 116 THR Chi-restraints excluded: chain J residue 117 LYS Chi-restraints excluded: chain J residue 119 LEU Chi-restraints excluded: chain J residue 121 GLU Chi-restraints excluded: chain J residue 143 ARG Chi-restraints excluded: chain J residue 156 LYS Chi-restraints excluded: chain J residue 171 MET Chi-restraints excluded: chain J residue 193 GLU Chi-restraints excluded: chain J residue 194 LEU Chi-restraints excluded: chain J residue 203 ARG Chi-restraints excluded: chain J residue 205 VAL Chi-restraints excluded: chain J residue 208 THR Chi-restraints excluded: chain J residue 211 GLU Chi-restraints excluded: chain J residue 220 GLU Chi-restraints excluded: chain J residue 228 GLU Chi-restraints excluded: chain J residue 248 LEU Chi-restraints excluded: chain J residue 249 ILE Chi-restraints excluded: chain J residue 257 ILE Chi-restraints excluded: chain J residue 258 ASP Chi-restraints excluded: chain J residue 260 GLN Chi-restraints excluded: chain J residue 262 GLU Chi-restraints excluded: chain J residue 266 GLU Chi-restraints excluded: chain J residue 277 SER Chi-restraints excluded: chain J residue 279 ASP Chi-restraints excluded: chain J residue 289 GLU Chi-restraints excluded: chain J residue 306 ILE Chi-restraints excluded: chain J residue 309 GLU Chi-restraints excluded: chain K residue 11 ARG Chi-restraints excluded: chain K residue 23 ARG Chi-restraints excluded: chain K residue 29 MET Chi-restraints excluded: chain K residue 32 CYS Chi-restraints excluded: chain K residue 34 ASP Chi-restraints excluded: chain K residue 39 GLU Chi-restraints excluded: chain K residue 40 SER Chi-restraints excluded: chain K residue 59 ILE Chi-restraints excluded: chain K residue 105 LEU Chi-restraints excluded: chain K residue 116 THR Chi-restraints excluded: chain K residue 117 LYS Chi-restraints excluded: chain K residue 119 LEU Chi-restraints excluded: chain K residue 143 ARG Chi-restraints excluded: chain K residue 147 VAL Chi-restraints excluded: chain K residue 155 LEU Chi-restraints excluded: chain K residue 178 LEU Chi-restraints excluded: chain K residue 189 SER Chi-restraints excluded: chain K residue 194 LEU Chi-restraints excluded: chain K residue 203 ARG Chi-restraints excluded: chain K residue 208 THR Chi-restraints excluded: chain K residue 220 GLU Chi-restraints excluded: chain K residue 228 GLU Chi-restraints excluded: chain K residue 233 LYS Chi-restraints excluded: chain K residue 248 LEU Chi-restraints excluded: chain K residue 257 ILE Chi-restraints excluded: chain K residue 260 GLN Chi-restraints excluded: chain K residue 262 GLU Chi-restraints excluded: chain K residue 266 GLU Chi-restraints excluded: chain K residue 277 SER Chi-restraints excluded: chain K residue 279 ASP Chi-restraints excluded: chain K residue 289 GLU Chi-restraints excluded: chain K residue 293 GLU Chi-restraints excluded: chain K residue 309 GLU Chi-restraints excluded: chain L residue 11 ARG Chi-restraints excluded: chain L residue 23 ARG Chi-restraints excluded: chain L residue 29 MET Chi-restraints excluded: chain L residue 34 ASP Chi-restraints excluded: chain L residue 39 GLU Chi-restraints excluded: chain L residue 51 SER Chi-restraints excluded: chain L residue 59 ILE Chi-restraints excluded: chain L residue 63 LEU Chi-restraints excluded: chain L residue 100 GLU Chi-restraints excluded: chain L residue 105 LEU Chi-restraints excluded: chain L residue 116 THR Chi-restraints excluded: chain L residue 117 LYS Chi-restraints excluded: chain L residue 119 LEU Chi-restraints excluded: chain L residue 121 GLU Chi-restraints excluded: chain L residue 123 ILE Chi-restraints excluded: chain L residue 149 THR Chi-restraints excluded: chain L residue 155 LEU Chi-restraints excluded: chain L residue 156 LYS Chi-restraints excluded: chain L residue 163 LYS Chi-restraints excluded: chain L residue 171 MET Chi-restraints excluded: chain L residue 193 GLU Chi-restraints excluded: chain L residue 194 LEU Chi-restraints excluded: chain L residue 203 ARG Chi-restraints excluded: chain L residue 208 THR Chi-restraints excluded: chain L residue 211 GLU Chi-restraints excluded: chain L residue 220 GLU Chi-restraints excluded: chain L residue 228 GLU Chi-restraints excluded: chain L residue 232 LYS Chi-restraints excluded: chain L residue 248 LEU Chi-restraints excluded: chain L residue 249 ILE Chi-restraints excluded: chain L residue 257 ILE Chi-restraints excluded: chain L residue 260 GLN Chi-restraints excluded: chain L residue 262 GLU Chi-restraints excluded: chain L residue 263 THR Chi-restraints excluded: chain L residue 275 LEU Chi-restraints excluded: chain L residue 277 SER Chi-restraints excluded: chain L residue 279 ASP Chi-restraints excluded: chain L residue 286 ASN Chi-restraints excluded: chain L residue 289 GLU Chi-restraints excluded: chain L residue 297 ASP Chi-restraints excluded: chain L residue 309 GLU Chi-restraints excluded: chain L residue 312 LEU Chi-restraints excluded: chain M residue 23 ARG Chi-restraints excluded: chain M residue 29 MET Chi-restraints excluded: chain M residue 32 CYS Chi-restraints excluded: chain M residue 34 ASP Chi-restraints excluded: chain M residue 39 GLU Chi-restraints excluded: chain M residue 59 ILE Chi-restraints excluded: chain M residue 63 LEU Chi-restraints excluded: chain M residue 100 GLU Chi-restraints excluded: chain M residue 105 LEU Chi-restraints excluded: chain M residue 116 THR Chi-restraints excluded: chain M residue 117 LYS Chi-restraints excluded: chain M residue 119 LEU Chi-restraints excluded: chain M residue 134 ASP Chi-restraints excluded: chain M residue 143 ARG Chi-restraints excluded: chain M residue 149 THR Chi-restraints excluded: chain M residue 155 LEU Chi-restraints excluded: chain M residue 178 LEU Chi-restraints excluded: chain M residue 189 SER Chi-restraints excluded: chain M residue 193 GLU Chi-restraints excluded: chain M residue 194 LEU Chi-restraints excluded: chain M residue 203 ARG Chi-restraints excluded: chain M residue 205 VAL Chi-restraints excluded: chain M residue 208 THR Chi-restraints excluded: chain M residue 210 LEU Chi-restraints excluded: chain M residue 211 GLU Chi-restraints excluded: chain M residue 220 GLU Chi-restraints excluded: chain M residue 232 LYS Chi-restraints excluded: chain M residue 248 LEU Chi-restraints excluded: chain M residue 257 ILE Chi-restraints excluded: chain M residue 260 GLN Chi-restraints excluded: chain M residue 262 GLU Chi-restraints excluded: chain M residue 275 LEU Chi-restraints excluded: chain M residue 277 SER Chi-restraints excluded: chain M residue 279 ASP Chi-restraints excluded: chain M residue 286 ASN Chi-restraints excluded: chain M residue 289 GLU Chi-restraints excluded: chain M residue 293 GLU Chi-restraints excluded: chain M residue 296 GLU Chi-restraints excluded: chain M residue 297 ASP Chi-restraints excluded: chain M residue 309 GLU Chi-restraints excluded: chain M residue 312 LEU Chi-restraints excluded: chain N residue 11 ARG Chi-restraints excluded: chain N residue 23 ARG Chi-restraints excluded: chain N residue 29 MET Chi-restraints excluded: chain N residue 32 CYS Chi-restraints excluded: chain N residue 39 GLU Chi-restraints excluded: chain N residue 41 GLU Chi-restraints excluded: chain N residue 59 ILE Chi-restraints excluded: chain N residue 63 LEU Chi-restraints excluded: chain N residue 100 GLU Chi-restraints excluded: chain N residue 105 LEU Chi-restraints excluded: chain N residue 117 LYS Chi-restraints excluded: chain N residue 119 LEU Chi-restraints excluded: chain N residue 147 VAL Chi-restraints excluded: chain N residue 155 LEU Chi-restraints excluded: chain N residue 156 LYS Chi-restraints excluded: chain N residue 178 LEU Chi-restraints excluded: chain N residue 203 ARG Chi-restraints excluded: chain N residue 208 THR Chi-restraints excluded: chain N residue 220 GLU Chi-restraints excluded: chain N residue 228 GLU Chi-restraints excluded: chain N residue 233 LYS Chi-restraints excluded: chain N residue 234 LEU Chi-restraints excluded: chain N residue 248 LEU Chi-restraints excluded: chain N residue 249 ILE Chi-restraints excluded: chain N residue 260 GLN Chi-restraints excluded: chain N residue 262 GLU Chi-restraints excluded: chain N residue 265 THR Chi-restraints excluded: chain N residue 266 GLU Chi-restraints excluded: chain N residue 279 ASP Chi-restraints excluded: chain N residue 289 GLU Chi-restraints excluded: chain N residue 296 GLU Chi-restraints excluded: chain N residue 309 GLU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 440 random chunks: chunk 432 optimal weight: 5.9990 chunk 197 optimal weight: 0.0970 chunk 388 optimal weight: 6.9990 chunk 215 optimal weight: 0.0040 chunk 20 optimal weight: 0.9990 chunk 132 optimal weight: 0.7980 chunk 261 optimal weight: 0.1980 chunk 248 optimal weight: 5.9990 chunk 207 optimal weight: 0.9980 chunk 401 optimal weight: 4.9990 chunk 424 optimal weight: 0.5980 overall best weight: 0.3390 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 65 GLN ** A 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 64 ASN B 160 ASN B 183 GLN C 222 GLN C 231 GLN ** D 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 65 GLN E 179 GLN ** E 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 185 HIS E 200 GLN F 200 GLN F 231 GLN H 138 HIS H 179 GLN H 183 GLN ** H 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 185 HIS ** I 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 160 ASN ** J 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 185 HIS ** L 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 160 ASN M 181 ASN ** M 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 185 HIS N 231 GLN Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4390 r_free = 0.4390 target = 0.175025 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3987 r_free = 0.3987 target = 0.143246 restraints weight = 71991.314| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.4046 r_free = 0.4046 target = 0.147905 restraints weight = 39014.350| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 44)----------------| | r_work = 0.4086 r_free = 0.4086 target = 0.151105 restraints weight = 24950.317| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 42)----------------| | r_work = 0.4113 r_free = 0.4113 target = 0.153268 restraints weight = 17768.267| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 42)----------------| | r_work = 0.4132 r_free = 0.4132 target = 0.154753 restraints weight = 13796.163| |-----------------------------------------------------------------------------| r_work (final): 0.4124 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6527 moved from start: 0.2835 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.071 37270 Z= 0.168 Angle : 0.855 11.232 50798 Z= 0.437 Chirality : 0.048 0.272 5678 Planarity : 0.006 0.077 6232 Dihedral : 20.674 117.533 7271 Min Nonbonded Distance : 2.408 Molprobity Statistics. All-atom Clashscore : 13.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.89 % Favored : 93.11 % Rotamer: Outliers : 10.31 % Allowed : 26.01 % Favored : 63.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.34 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -3.00 (0.12), residues: 4326 helix: -1.53 (0.10), residues: 2282 sheet: -1.66 (0.27), residues: 476 loop : -2.59 (0.14), residues: 1568 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.001 ARG C 33 TYR 0.032 0.002 TYR N 48 PHE 0.028 0.002 PHE A 269 TRP 0.017 0.001 TRP N 154 HIS 0.011 0.001 HIS N 185 Details of bonding type rmsd covalent geometry : bond 0.00395 (37268) covalent geometry : angle 0.85543 (50798) hydrogen bonds : bond 0.04395 ( 1481) hydrogen bonds : angle 4.67220 ( 4320) Misc. bond : bond 0.00073 ( 2) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8652 Ramachandran restraints generated. 4326 Oldfield, 0 Emsley, 4326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8652 Ramachandran restraints generated. 4326 Oldfield, 0 Emsley, 4326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1788 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 387 poor density : 1401 time to evaluate : 1.277 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 5 ARG cc_start: 0.7487 (mmm160) cc_final: 0.7244 (mmm160) REVERT: A 60 LYS cc_start: 0.8360 (mmmt) cc_final: 0.7324 (tppt) REVERT: A 62 TYR cc_start: 0.7426 (t80) cc_final: 0.7214 (t80) REVERT: A 89 LYS cc_start: 0.8237 (mmmt) cc_final: 0.7788 (mmmt) REVERT: A 117 LYS cc_start: 0.8369 (OUTLIER) cc_final: 0.8018 (tmtt) REVERT: A 141 GLU cc_start: 0.5817 (tp30) cc_final: 0.5511 (tp30) REVERT: A 153 ASN cc_start: 0.8780 (m110) cc_final: 0.8485 (m110) REVERT: A 157 MET cc_start: 0.8112 (ttp) cc_final: 0.7818 (ttp) REVERT: A 210 LEU cc_start: 0.7708 (mt) cc_final: 0.7330 (tt) REVERT: A 211 GLU cc_start: 0.7852 (OUTLIER) cc_final: 0.7461 (pp20) REVERT: A 212 TYR cc_start: 0.7538 (m-10) cc_final: 0.7176 (m-10) REVERT: B 11 ARG cc_start: 0.7173 (OUTLIER) cc_final: 0.6432 (tmm-80) REVERT: B 24 LYS cc_start: 0.8191 (tttt) cc_final: 0.7862 (ttpt) REVERT: B 26 LEU cc_start: 0.7946 (mt) cc_final: 0.7727 (tp) REVERT: B 28 TYR cc_start: 0.7938 (m-10) cc_final: 0.7588 (m-10) REVERT: B 31 ARG cc_start: 0.7626 (ttt90) cc_final: 0.7346 (ttt90) REVERT: B 39 GLU cc_start: 0.6239 (OUTLIER) cc_final: 0.5734 (mp0) REVERT: B 41 GLU cc_start: 0.7361 (tp30) cc_final: 0.7014 (tp30) REVERT: B 87 ASN cc_start: 0.7110 (m-40) cc_final: 0.6877 (m-40) REVERT: B 114 ARG cc_start: 0.7716 (ptp-170) cc_final: 0.7388 (ptp-170) REVERT: B 117 LYS cc_start: 0.8802 (OUTLIER) cc_final: 0.8410 (tmtt) REVERT: B 121 GLU cc_start: 0.7916 (OUTLIER) cc_final: 0.7645 (mm-30) REVERT: B 135 GLU cc_start: 0.7138 (mm-30) cc_final: 0.6620 (mm-30) REVERT: B 137 GLN cc_start: 0.8398 (pm20) cc_final: 0.8044 (pm20) REVERT: B 151 VAL cc_start: 0.8415 (m) cc_final: 0.7974 (p) REVERT: B 157 MET cc_start: 0.7412 (ttp) cc_final: 0.6840 (ttp) REVERT: B 161 LYS cc_start: 0.7944 (mtmm) cc_final: 0.7151 (mtmm) REVERT: B 168 ILE cc_start: 0.7893 (mm) cc_final: 0.7165 (mt) REVERT: B 171 MET cc_start: 0.6576 (mmm) cc_final: 0.6260 (mmm) REVERT: B 181 ASN cc_start: 0.7899 (t0) cc_final: 0.6811 (t0) REVERT: B 185 HIS cc_start: 0.7460 (t70) cc_final: 0.6968 (t70) REVERT: B 189 SER cc_start: 0.8606 (OUTLIER) cc_final: 0.8363 (p) REVERT: B 191 GLN cc_start: 0.8161 (OUTLIER) cc_final: 0.7950 (mp10) REVERT: B 210 LEU cc_start: 0.7720 (mt) cc_final: 0.7505 (tt) REVERT: B 248 LEU cc_start: 0.7430 (OUTLIER) cc_final: 0.6662 (pp) REVERT: B 258 ASP cc_start: 0.6884 (OUTLIER) cc_final: 0.6166 (m-30) REVERT: B 259 ASN cc_start: 0.6594 (p0) cc_final: 0.6326 (p0) REVERT: B 308 TRP cc_start: 0.5922 (m100) cc_final: 0.5673 (m100) REVERT: C 8 ARG cc_start: 0.7740 (mtm180) cc_final: 0.7373 (mtp85) REVERT: C 29 MET cc_start: 0.6895 (mtp) cc_final: 0.6535 (mtp) REVERT: C 31 ARG cc_start: 0.7903 (OUTLIER) cc_final: 0.7556 (ttm-80) REVERT: C 33 ARG cc_start: 0.7684 (mtp-110) cc_final: 0.7270 (ttp80) REVERT: C 41 GLU cc_start: 0.7071 (OUTLIER) cc_final: 0.6774 (tp30) REVERT: C 44 CYS cc_start: 0.7661 (m) cc_final: 0.7092 (m) REVERT: C 60 LYS cc_start: 0.7614 (mmmt) cc_final: 0.7410 (ttmm) REVERT: C 61 LYS cc_start: 0.8361 (tppt) cc_final: 0.8031 (tppt) REVERT: C 64 ASN cc_start: 0.8170 (OUTLIER) cc_final: 0.7932 (t0) REVERT: C 98 LEU cc_start: 0.8282 (tp) cc_final: 0.7965 (tp) REVERT: C 122 LEU cc_start: 0.8332 (OUTLIER) cc_final: 0.7903 (mt) REVERT: C 129 LYS cc_start: 0.8504 (mttp) cc_final: 0.8052 (mtmm) REVERT: C 131 ILE cc_start: 0.8538 (OUTLIER) cc_final: 0.8293 (mt) REVERT: C 134 ASP cc_start: 0.6811 (m-30) cc_final: 0.6389 (m-30) REVERT: C 153 ASN cc_start: 0.8448 (m-40) cc_final: 0.7555 (m-40) REVERT: C 156 LYS cc_start: 0.8147 (ttpp) cc_final: 0.7756 (ttmm) REVERT: C 178 LEU cc_start: 0.8576 (OUTLIER) cc_final: 0.8226 (mt) REVERT: C 187 ARG cc_start: 0.7397 (ttm110) cc_final: 0.6421 (mtt-85) REVERT: C 211 GLU cc_start: 0.7218 (OUTLIER) cc_final: 0.6821 (pp20) REVERT: C 214 ASP cc_start: 0.7933 (t0) cc_final: 0.7686 (t0) REVERT: C 235 TYR cc_start: 0.6094 (t80) cc_final: 0.5881 (t80) REVERT: C 271 PHE cc_start: 0.7400 (t80) cc_final: 0.7173 (t80) REVERT: C 279 ASP cc_start: 0.6743 (p0) cc_final: 0.6418 (p0) REVERT: D 18 SER cc_start: 0.8236 (p) cc_final: 0.7920 (p) REVERT: D 36 SER cc_start: 0.8490 (m) cc_final: 0.7737 (p) REVERT: D 48 TYR cc_start: 0.7394 (m-80) cc_final: 0.6740 (m-80) REVERT: D 60 LYS cc_start: 0.8061 (mmmt) cc_final: 0.7645 (mtpp) REVERT: D 61 LYS cc_start: 0.8428 (tppt) cc_final: 0.7728 (tppt) REVERT: D 64 ASN cc_start: 0.8479 (OUTLIER) cc_final: 0.8199 (t0) REVERT: D 95 ARG cc_start: 0.8298 (ptp90) cc_final: 0.7984 (ptp-170) REVERT: D 96 GLU cc_start: 0.7981 (pp20) cc_final: 0.7024 (tm-30) REVERT: D 111 ASP cc_start: 0.5867 (m-30) cc_final: 0.5420 (m-30) REVERT: D 114 ARG cc_start: 0.7492 (ptp-170) cc_final: 0.7077 (ptp-170) REVERT: D 157 MET cc_start: 0.7646 (ttp) cc_final: 0.7336 (tmm) REVERT: D 159 LEU cc_start: 0.8310 (tp) cc_final: 0.8105 (tt) REVERT: D 168 ILE cc_start: 0.8350 (mm) cc_final: 0.8094 (mm) REVERT: D 173 TYR cc_start: 0.7992 (p90) cc_final: 0.7559 (p90) REVERT: D 175 LYS cc_start: 0.8148 (ptmt) cc_final: 0.7883 (tttt) REVERT: D 176 VAL cc_start: 0.8375 (m) cc_final: 0.8101 (p) REVERT: D 191 GLN cc_start: 0.7422 (mp10) cc_final: 0.6912 (mp10) REVERT: D 210 LEU cc_start: 0.8225 (mt) cc_final: 0.7958 (mt) REVERT: D 211 GLU cc_start: 0.7891 (OUTLIER) cc_final: 0.7117 (pp20) REVERT: D 212 TYR cc_start: 0.7392 (m-10) cc_final: 0.7081 (m-10) REVERT: D 250 TYR cc_start: 0.7632 (t80) cc_final: 0.7374 (t80) REVERT: D 258 ASP cc_start: 0.6676 (OUTLIER) cc_final: 0.6276 (m-30) REVERT: D 261 HIS cc_start: 0.6439 (m90) cc_final: 0.5681 (m-70) REVERT: D 265 THR cc_start: 0.6406 (OUTLIER) cc_final: 0.5940 (p) REVERT: D 275 LEU cc_start: 0.7839 (OUTLIER) cc_final: 0.7406 (tt) REVERT: D 280 LYS cc_start: 0.7379 (mptt) cc_final: 0.7172 (mppt) REVERT: D 308 TRP cc_start: 0.7436 (m100) cc_final: 0.6325 (m100) REVERT: D 309 GLU cc_start: 0.6757 (pm20) cc_final: 0.6239 (pm20) REVERT: E 31 ARG cc_start: 0.8421 (ttt90) cc_final: 0.8145 (mtp85) REVERT: E 37 ASP cc_start: 0.5880 (p0) cc_final: 0.5394 (p0) REVERT: E 39 GLU cc_start: 0.5600 (OUTLIER) cc_final: 0.5018 (mp0) REVERT: E 41 GLU cc_start: 0.7179 (OUTLIER) cc_final: 0.6925 (tp30) REVERT: E 61 LYS cc_start: 0.8112 (tppt) cc_final: 0.7709 (tppt) REVERT: E 83 GLU cc_start: 0.6743 (pm20) cc_final: 0.6441 (pm20) REVERT: E 118 ARG cc_start: 0.7542 (OUTLIER) cc_final: 0.6927 (mtp85) REVERT: E 128 VAL cc_start: 0.8826 (t) cc_final: 0.8585 (p) REVERT: E 146 ARG cc_start: 0.7324 (ptm160) cc_final: 0.6844 (ttt90) REVERT: E 156 LYS cc_start: 0.8208 (ttpp) cc_final: 0.7529 (ttpp) REVERT: E 160 ASN cc_start: 0.7477 (m-40) cc_final: 0.7075 (m-40) REVERT: E 175 LYS cc_start: 0.8334 (ptmt) cc_final: 0.7800 (ptpp) REVERT: E 176 VAL cc_start: 0.7887 (m) cc_final: 0.7426 (p) REVERT: E 179 GLN cc_start: 0.6890 (mm-40) cc_final: 0.6207 (mp10) REVERT: E 181 ASN cc_start: 0.7941 (t0) cc_final: 0.7513 (t0) REVERT: E 187 ARG cc_start: 0.7077 (mtt-85) cc_final: 0.6865 (mtt180) REVERT: E 210 LEU cc_start: 0.8267 (mt) cc_final: 0.7650 (mt) REVERT: E 211 GLU cc_start: 0.7481 (OUTLIER) cc_final: 0.7077 (pp20) REVERT: E 233 LYS cc_start: 0.7581 (OUTLIER) cc_final: 0.7071 (pttm) REVERT: E 251 GLN cc_start: 0.8820 (mm-40) cc_final: 0.8510 (mm-40) REVERT: E 257 ILE cc_start: 0.7309 (OUTLIER) cc_final: 0.7090 (tp) REVERT: E 268 ASP cc_start: 0.6557 (p0) cc_final: 0.6070 (p0) REVERT: E 277 SER cc_start: 0.7939 (p) cc_final: 0.7535 (p) REVERT: E 282 ASN cc_start: 0.7408 (p0) cc_final: 0.6890 (p0) REVERT: F 8 ARG cc_start: 0.8170 (ttm-80) cc_final: 0.7888 (mtp180) REVERT: F 13 LYS cc_start: 0.8884 (tptt) cc_final: 0.8263 (tttt) REVERT: F 23 ARG cc_start: 0.8080 (mtm110) cc_final: 0.7599 (mtm-85) REVERT: F 26 LEU cc_start: 0.7653 (mt) cc_final: 0.7292 (pp) REVERT: F 39 GLU cc_start: 0.7039 (OUTLIER) cc_final: 0.6804 (mp0) REVERT: F 40 SER cc_start: 0.8034 (m) cc_final: 0.7780 (p) REVERT: F 89 LYS cc_start: 0.7349 (mmmt) cc_final: 0.7083 (mmmt) REVERT: F 96 GLU cc_start: 0.7643 (pp20) cc_final: 0.7164 (pp20) REVERT: F 97 LEU cc_start: 0.8058 (tt) cc_final: 0.7822 (tp) REVERT: F 118 ARG cc_start: 0.7305 (OUTLIER) cc_final: 0.7050 (mtm180) REVERT: F 137 GLN cc_start: 0.8011 (pm20) cc_final: 0.7370 (pm20) REVERT: F 138 HIS cc_start: 0.7853 (m-70) cc_final: 0.7557 (m170) REVERT: F 146 ARG cc_start: 0.6946 (ptm160) cc_final: 0.6551 (ptm160) REVERT: F 150 GLN cc_start: 0.7137 (mm-40) cc_final: 0.6635 (mm-40) REVERT: F 155 LEU cc_start: 0.8617 (OUTLIER) cc_final: 0.8193 (mt) REVERT: F 156 LYS cc_start: 0.8321 (ttpp) cc_final: 0.7593 (ttmm) REVERT: F 157 MET cc_start: 0.8149 (ttp) cc_final: 0.7804 (ttp) REVERT: F 165 PRO cc_start: 0.8785 (Cg_endo) cc_final: 0.8491 (Cg_exo) REVERT: F 171 MET cc_start: 0.7217 (mmm) cc_final: 0.6379 (mmm) REVERT: F 175 LYS cc_start: 0.8003 (ptmt) cc_final: 0.7384 (ptpp) REVERT: F 191 GLN cc_start: 0.6298 (mp10) cc_final: 0.5978 (mp-120) REVERT: F 194 LEU cc_start: 0.5904 (OUTLIER) cc_final: 0.4708 (mm) REVERT: F 230 LEU cc_start: 0.7998 (mp) cc_final: 0.7530 (mt) REVERT: F 233 LYS cc_start: 0.7885 (pttm) cc_final: 0.7299 (mtmm) REVERT: F 237 PHE cc_start: 0.7488 (t80) cc_final: 0.6922 (t80) REVERT: F 241 ASN cc_start: 0.7760 (t0) cc_final: 0.7121 (t0) REVERT: F 255 GLU cc_start: 0.7929 (tt0) cc_final: 0.7681 (tt0) REVERT: F 271 PHE cc_start: 0.7615 (t80) cc_final: 0.7345 (t80) REVERT: F 308 TRP cc_start: 0.7411 (m100) cc_final: 0.7164 (m-10) REVERT: G 60 LYS cc_start: 0.8035 (mmmt) cc_final: 0.7253 (tptp) REVERT: G 61 LYS cc_start: 0.8255 (tppt) cc_final: 0.7303 (tppt) REVERT: G 111 ASP cc_start: 0.6609 (m-30) cc_final: 0.5291 (m-30) REVERT: G 141 GLU cc_start: 0.6903 (tp30) cc_final: 0.6431 (tp30) REVERT: G 157 MET cc_start: 0.7762 (ttp) cc_final: 0.6985 (ttp) REVERT: G 161 LYS cc_start: 0.7421 (mtmm) cc_final: 0.7115 (mtmm) REVERT: G 184 LEU cc_start: 0.5680 (OUTLIER) cc_final: 0.4804 (tt) REVERT: G 210 LEU cc_start: 0.7425 (mt) cc_final: 0.6891 (mp) REVERT: G 214 ASP cc_start: 0.7360 (m-30) cc_final: 0.6912 (m-30) REVERT: G 233 LYS cc_start: 0.7385 (OUTLIER) cc_final: 0.7135 (pttm) REVERT: G 263 THR cc_start: 0.6789 (t) cc_final: 0.6415 (m) REVERT: G 274 LYS cc_start: 0.7875 (mttt) cc_final: 0.7361 (mtmt) REVERT: G 275 LEU cc_start: 0.7631 (OUTLIER) cc_final: 0.7095 (mp) REVERT: G 285 LYS cc_start: 0.8803 (tptt) cc_final: 0.8474 (mmtt) REVERT: G 297 ASP cc_start: 0.4706 (OUTLIER) cc_final: 0.4404 (p0) REVERT: H 11 ARG cc_start: 0.7717 (OUTLIER) cc_final: 0.7420 (tmt-80) REVERT: H 39 GLU cc_start: 0.6406 (OUTLIER) cc_final: 0.6076 (mp0) REVERT: H 47 VAL cc_start: 0.6249 (OUTLIER) cc_final: 0.4922 (t) REVERT: H 60 LYS cc_start: 0.8669 (mmmt) cc_final: 0.7890 (mmmm) REVERT: H 101 MET cc_start: 0.4596 (ppp) cc_final: 0.4070 (ppp) REVERT: H 112 LEU cc_start: 0.6702 (tp) cc_final: 0.6415 (tp) REVERT: H 115 LEU cc_start: 0.7845 (OUTLIER) cc_final: 0.7514 (tp) REVERT: H 118 ARG cc_start: 0.8156 (ttm170) cc_final: 0.7234 (ttm170) REVERT: H 121 GLU cc_start: 0.6986 (OUTLIER) cc_final: 0.6642 (pp20) REVERT: H 153 ASN cc_start: 0.8275 (m-40) cc_final: 0.7898 (m-40) REVERT: H 168 ILE cc_start: 0.6781 (mm) cc_final: 0.5244 (mm) REVERT: H 248 LEU cc_start: 0.7106 (OUTLIER) cc_final: 0.6643 (mp) REVERT: H 289 GLU cc_start: 0.4497 (OUTLIER) cc_final: 0.4154 (mm-30) REVERT: I 24 LYS cc_start: 0.8607 (ttpp) cc_final: 0.8281 (ptmm) REVERT: I 61 LYS cc_start: 0.8192 (tppt) cc_final: 0.7643 (tppt) REVERT: I 82 ILE cc_start: 0.6316 (mm) cc_final: 0.6011 (mm) REVERT: I 100 GLU cc_start: 0.7501 (OUTLIER) cc_final: 0.7051 (tm-30) REVERT: I 101 MET cc_start: 0.6235 (ppp) cc_final: 0.5772 (ppp) REVERT: I 105 LEU cc_start: 0.6557 (OUTLIER) cc_final: 0.6335 (tp) REVERT: I 153 ASN cc_start: 0.8006 (m-40) cc_final: 0.7673 (m-40) REVERT: I 156 LYS cc_start: 0.8544 (ttpp) cc_final: 0.8212 (ttpp) REVERT: I 157 MET cc_start: 0.7296 (ttp) cc_final: 0.7019 (ttp) REVERT: I 161 LYS cc_start: 0.8288 (mtmm) cc_final: 0.7728 (ttmm) REVERT: I 169 PHE cc_start: 0.6875 (m-80) cc_final: 0.6508 (m-80) REVERT: I 171 MET cc_start: 0.7482 (mmm) cc_final: 0.7095 (mmm) REVERT: I 175 LYS cc_start: 0.7583 (ptmt) cc_final: 0.7380 (ptmt) REVERT: I 179 GLN cc_start: 0.8580 (mt0) cc_final: 0.8002 (mt0) REVERT: I 208 THR cc_start: 0.5503 (OUTLIER) cc_final: 0.5046 (p) REVERT: I 211 GLU cc_start: 0.7932 (OUTLIER) cc_final: 0.7538 (pp20) REVERT: I 237 PHE cc_start: 0.7623 (t80) cc_final: 0.7408 (t80) REVERT: I 247 ASN cc_start: 0.7565 (t0) cc_final: 0.7259 (t0) REVERT: I 271 PHE cc_start: 0.7502 (t80) cc_final: 0.6769 (t80) REVERT: I 284 TRP cc_start: 0.6715 (t60) cc_final: 0.6277 (t60) REVERT: I 300 ARG cc_start: 0.6789 (ttp80) cc_final: 0.6426 (ttp80) REVERT: J 29 MET cc_start: 0.7558 (mtp) cc_final: 0.7266 (mtp) REVERT: J 45 MET cc_start: 0.5795 (ttt) cc_final: 0.5507 (ttm) REVERT: J 55 LYS cc_start: 0.8192 (mtpt) cc_final: 0.7963 (mtmm) REVERT: J 60 LYS cc_start: 0.8357 (mmmt) cc_final: 0.7393 (mmmm) REVERT: J 62 TYR cc_start: 0.7887 (t80) cc_final: 0.7638 (t80) REVERT: J 83 GLU cc_start: 0.6820 (pm20) cc_final: 0.5829 (pm20) REVERT: J 84 LEU cc_start: 0.8259 (mt) cc_final: 0.7680 (mt) REVERT: J 89 LYS cc_start: 0.8305 (mmmt) cc_final: 0.7755 (ttmm) REVERT: J 118 ARG cc_start: 0.7782 (OUTLIER) cc_final: 0.6951 (ttm170) REVERT: J 119 LEU cc_start: 0.8926 (tp) cc_final: 0.8647 (tt) REVERT: J 122 LEU cc_start: 0.8701 (mp) cc_final: 0.7542 (mp) REVERT: J 132 ILE cc_start: 0.8403 (OUTLIER) cc_final: 0.8180 (mm) REVERT: J 134 ASP cc_start: 0.6628 (OUTLIER) cc_final: 0.6423 (t0) REVERT: J 141 GLU cc_start: 0.6383 (tt0) cc_final: 0.6059 (tt0) REVERT: J 156 LYS cc_start: 0.8216 (ttpp) cc_final: 0.7600 (ttmm) REVERT: J 157 MET cc_start: 0.7502 (ttp) cc_final: 0.7050 (ttp) REVERT: J 158 ILE cc_start: 0.8375 (tp) cc_final: 0.7888 (tt) REVERT: J 161 LYS cc_start: 0.8612 (mtmm) cc_final: 0.7767 (mtmm) REVERT: J 175 LYS cc_start: 0.7992 (ptmt) cc_final: 0.7717 (ptmm) REVERT: J 181 ASN cc_start: 0.8352 (t0) cc_final: 0.8122 (t0) REVERT: J 184 LEU cc_start: 0.8318 (mt) cc_final: 0.7685 (mm) REVERT: J 187 ARG cc_start: 0.7437 (mtt90) cc_final: 0.7171 (mtt90) REVERT: J 207 LYS cc_start: 0.8703 (mmtm) cc_final: 0.8403 (mmtm) REVERT: J 211 GLU cc_start: 0.7454 (OUTLIER) cc_final: 0.6937 (pp20) REVERT: J 228 GLU cc_start: 0.5673 (OUTLIER) cc_final: 0.5361 (mm-30) REVERT: J 251 GLN cc_start: 0.6620 (mm-40) cc_final: 0.6343 (mm-40) REVERT: J 255 GLU cc_start: 0.7073 (mt-10) cc_final: 0.6718 (mt-10) REVERT: J 312 LEU cc_start: 0.8296 (mt) cc_final: 0.8080 (mp) REVERT: K 22 VAL cc_start: 0.8085 (t) cc_final: 0.7804 (p) REVERT: K 26 LEU cc_start: 0.8778 (mt) cc_final: 0.8367 (mt) REVERT: K 29 MET cc_start: 0.7230 (mtp) cc_final: 0.6291 (mtp) REVERT: K 30 ASP cc_start: 0.7506 (m-30) cc_final: 0.7295 (m-30) REVERT: K 39 GLU cc_start: 0.5988 (OUTLIER) cc_final: 0.5708 (mm-30) REVERT: K 47 VAL cc_start: 0.8026 (t) cc_final: 0.7530 (t) REVERT: K 60 LYS cc_start: 0.8305 (mmmt) cc_final: 0.7788 (mmmt) REVERT: K 62 TYR cc_start: 0.8097 (t80) cc_final: 0.7576 (t80) REVERT: K 81 HIS cc_start: 0.6592 (t70) cc_final: 0.5133 (t70) REVERT: K 89 LYS cc_start: 0.8469 (mmmt) cc_final: 0.8084 (mmtm) REVERT: K 98 LEU cc_start: 0.8128 (tp) cc_final: 0.7860 (tt) REVERT: K 117 LYS cc_start: 0.8122 (tmtt) cc_final: 0.7346 (tmtt) REVERT: K 118 ARG cc_start: 0.7557 (OUTLIER) cc_final: 0.7012 (ttm170) REVERT: K 119 LEU cc_start: 0.8316 (tp) cc_final: 0.8114 (tp) REVERT: K 121 GLU cc_start: 0.7689 (mm-30) cc_final: 0.6795 (mp0) REVERT: K 122 LEU cc_start: 0.9099 (mt) cc_final: 0.8714 (tt) REVERT: K 133 ILE cc_start: 0.8273 (mt) cc_final: 0.7978 (mm) REVERT: K 135 GLU cc_start: 0.6716 (mm-30) cc_final: 0.5831 (mm-30) REVERT: K 141 GLU cc_start: 0.7101 (tm-30) cc_final: 0.6823 (tt0) REVERT: K 148 LEU cc_start: 0.7500 (pp) cc_final: 0.7247 (pp) REVERT: K 150 GLN cc_start: 0.8427 (mp10) cc_final: 0.8086 (mp10) REVERT: K 156 LYS cc_start: 0.8603 (ttmm) cc_final: 0.7996 (ttmm) REVERT: K 157 MET cc_start: 0.7807 (ttp) cc_final: 0.7493 (ttp) REVERT: K 175 LYS cc_start: 0.7987 (ptmt) cc_final: 0.7416 (ptmm) REVERT: K 178 LEU cc_start: 0.8525 (OUTLIER) cc_final: 0.8176 (mt) REVERT: K 179 GLN cc_start: 0.7702 (mp10) cc_final: 0.7132 (mp10) REVERT: K 191 GLN cc_start: 0.7673 (mt0) cc_final: 0.7408 (mt0) REVERT: K 285 LYS cc_start: 0.8119 (tptt) cc_final: 0.7828 (tptm) REVERT: K 293 GLU cc_start: 0.6695 (pm20) cc_final: 0.6345 (pp20) REVERT: L 16 PHE cc_start: 0.7811 (t80) cc_final: 0.7370 (t80) REVERT: L 23 ARG cc_start: 0.7504 (mtm110) cc_final: 0.7217 (mtm110) REVERT: L 29 MET cc_start: 0.7784 (mtp) cc_final: 0.6543 (mtp) REVERT: L 55 LYS cc_start: 0.8175 (mtmm) cc_final: 0.7943 (mtmt) REVERT: L 60 LYS cc_start: 0.8633 (mmmt) cc_final: 0.8160 (mmmt) REVERT: L 62 TYR cc_start: 0.7999 (t80) cc_final: 0.7067 (t80) REVERT: L 64 ASN cc_start: 0.8074 (t0) cc_final: 0.7848 (t0) REVERT: L 98 LEU cc_start: 0.8490 (tp) cc_final: 0.7967 (tp) REVERT: L 100 GLU cc_start: 0.7211 (OUTLIER) cc_final: 0.5674 (tt0) REVERT: L 118 ARG cc_start: 0.7412 (ttm170) cc_final: 0.6906 (mtm180) REVERT: L 131 ILE cc_start: 0.7252 (OUTLIER) cc_final: 0.6628 (pt) REVERT: L 137 GLN cc_start: 0.8661 (pm20) cc_final: 0.8201 (pm20) REVERT: L 146 ARG cc_start: 0.7686 (ptm-80) cc_final: 0.7332 (ptm-80) REVERT: L 151 VAL cc_start: 0.8230 (m) cc_final: 0.8007 (p) REVERT: L 156 LYS cc_start: 0.7946 (ttpp) cc_final: 0.7441 (ttmm) REVERT: L 168 ILE cc_start: 0.8357 (mm) cc_final: 0.8031 (mt) REVERT: L 175 LYS cc_start: 0.7972 (ptmt) cc_final: 0.7669 (ptmt) REVERT: L 176 VAL cc_start: 0.8512 (m) cc_final: 0.8301 (p) REVERT: L 194 LEU cc_start: 0.7507 (OUTLIER) cc_final: 0.6612 (mt) REVERT: L 208 THR cc_start: 0.6538 (OUTLIER) cc_final: 0.5286 (p) REVERT: L 212 TYR cc_start: 0.7403 (m-10) cc_final: 0.7138 (m-10) REVERT: L 233 LYS cc_start: 0.7024 (OUTLIER) cc_final: 0.6611 (ptpp) REVERT: L 235 TYR cc_start: 0.7136 (t80) cc_final: 0.6485 (t80) REVERT: M 28 TYR cc_start: 0.7703 (m-10) cc_final: 0.6705 (m-10) REVERT: M 29 MET cc_start: 0.6799 (mtp) cc_final: 0.6242 (mtp) REVERT: M 39 GLU cc_start: 0.4377 (OUTLIER) cc_final: 0.4170 (mp0) REVERT: M 48 TYR cc_start: 0.5440 (m-80) cc_final: 0.4955 (m-80) REVERT: M 55 LYS cc_start: 0.8171 (mtmt) cc_final: 0.7849 (mttp) REVERT: M 60 LYS cc_start: 0.8535 (mmmt) cc_final: 0.7781 (mtmm) REVERT: M 61 LYS cc_start: 0.8214 (tppt) cc_final: 0.7741 (tppt) REVERT: M 84 LEU cc_start: 0.7748 (mt) cc_final: 0.7372 (mt) REVERT: M 101 MET cc_start: 0.6202 (ppp) cc_final: 0.5944 (ppp) REVERT: M 136 PHE cc_start: 0.7487 (t80) cc_final: 0.6973 (t80) REVERT: M 153 ASN cc_start: 0.6824 (m-40) cc_final: 0.5642 (m-40) REVERT: M 154 TRP cc_start: 0.7575 (t60) cc_final: 0.7199 (t60) REVERT: M 159 LEU cc_start: 0.7842 (tp) cc_final: 0.7544 (pp) REVERT: M 176 VAL cc_start: 0.8477 (m) cc_final: 0.8190 (t) REVERT: M 178 LEU cc_start: 0.8459 (OUTLIER) cc_final: 0.8205 (mp) REVERT: M 194 LEU cc_start: 0.8246 (OUTLIER) cc_final: 0.7660 (mp) REVERT: M 208 THR cc_start: 0.7490 (OUTLIER) cc_final: 0.5754 (t) REVERT: M 211 GLU cc_start: 0.7858 (OUTLIER) cc_final: 0.6566 (pp20) REVERT: M 212 TYR cc_start: 0.6769 (m-10) cc_final: 0.6256 (m-80) REVERT: M 215 LYS cc_start: 0.8375 (OUTLIER) cc_final: 0.8119 (pttt) REVERT: M 232 LYS cc_start: 0.7977 (tttp) cc_final: 0.7657 (tmtt) REVERT: M 241 ASN cc_start: 0.7327 (t0) cc_final: 0.7065 (t0) REVERT: M 248 LEU cc_start: 0.8577 (OUTLIER) cc_final: 0.7559 (tp) REVERT: M 255 GLU cc_start: 0.6748 (mt-10) cc_final: 0.6237 (tt0) REVERT: M 271 PHE cc_start: 0.7153 (t80) cc_final: 0.6562 (t80) REVERT: M 275 LEU cc_start: 0.8719 (OUTLIER) cc_final: 0.8241 (mt) REVERT: M 280 LYS cc_start: 0.7970 (OUTLIER) cc_final: 0.7654 (mmtm) REVERT: M 285 LYS cc_start: 0.8790 (tptt) cc_final: 0.8291 (mptt) REVERT: N 14 ARG cc_start: 0.7887 (mtm110) cc_final: 0.7667 (ptp-110) REVERT: N 41 GLU cc_start: 0.6171 (OUTLIER) cc_final: 0.5790 (tp30) REVERT: N 60 LYS cc_start: 0.7628 (mmmt) cc_final: 0.7311 (mmmt) REVERT: N 203 ARG cc_start: 0.5211 (OUTLIER) cc_final: 0.4986 (mmp80) REVERT: N 212 TYR cc_start: 0.8040 (m-10) cc_final: 0.7781 (m-80) REVERT: N 213 LEU cc_start: 0.8731 (tt) cc_final: 0.8384 (tt) REVERT: N 235 TYR cc_start: 0.3957 (t80) cc_final: 0.3440 (t80) REVERT: N 237 PHE cc_start: 0.6178 (t80) cc_final: 0.5627 (t80) REVERT: N 242 MET cc_start: 0.6298 (tmm) cc_final: 0.5861 (tmm) REVERT: N 271 PHE cc_start: 0.7283 (t80) cc_final: 0.6913 (t80) REVERT: N 275 LEU cc_start: 0.8028 (mp) cc_final: 0.7321 (mp) outliers start: 387 outliers final: 181 residues processed: 1623 average time/residue: 0.2464 time to fit residues: 617.4656 Evaluate side-chains 1563 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 252 poor density : 1311 time to evaluate : 1.203 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 29 MET Chi-restraints excluded: chain A residue 57 THR Chi-restraints excluded: chain A residue 59 ILE Chi-restraints excluded: chain A residue 100 GLU Chi-restraints excluded: chain A residue 116 THR Chi-restraints excluded: chain A residue 117 LYS Chi-restraints excluded: chain A residue 123 ILE Chi-restraints excluded: chain A residue 155 LEU Chi-restraints excluded: chain A residue 208 THR Chi-restraints excluded: chain A residue 211 GLU Chi-restraints excluded: chain A residue 262 GLU Chi-restraints excluded: chain A residue 269 PHE Chi-restraints excluded: chain B residue 11 ARG Chi-restraints excluded: chain B residue 29 MET Chi-restraints excluded: chain B residue 39 GLU Chi-restraints excluded: chain B residue 59 ILE Chi-restraints excluded: chain B residue 96 GLU Chi-restraints excluded: chain B residue 100 GLU Chi-restraints excluded: chain B residue 105 LEU Chi-restraints excluded: chain B residue 117 LYS Chi-restraints excluded: chain B residue 121 GLU Chi-restraints excluded: chain B residue 140 VAL Chi-restraints excluded: chain B residue 147 VAL Chi-restraints excluded: chain B residue 178 LEU Chi-restraints excluded: chain B residue 189 SER Chi-restraints excluded: chain B residue 191 GLN Chi-restraints excluded: chain B residue 217 LEU Chi-restraints excluded: chain B residue 248 LEU Chi-restraints excluded: chain B residue 258 ASP Chi-restraints excluded: chain B residue 262 GLU Chi-restraints excluded: chain B residue 289 GLU Chi-restraints excluded: chain C residue 11 ARG Chi-restraints excluded: chain C residue 31 ARG Chi-restraints excluded: chain C residue 41 GLU Chi-restraints excluded: chain C residue 59 ILE Chi-restraints excluded: chain C residue 64 ASN Chi-restraints excluded: chain C residue 82 ILE Chi-restraints excluded: chain C residue 100 GLU Chi-restraints excluded: chain C residue 105 LEU Chi-restraints excluded: chain C residue 110 THR Chi-restraints excluded: chain C residue 117 LYS Chi-restraints excluded: chain C residue 121 GLU Chi-restraints excluded: chain C residue 122 LEU Chi-restraints excluded: chain C residue 131 ILE Chi-restraints excluded: chain C residue 150 GLN Chi-restraints excluded: chain C residue 155 LEU Chi-restraints excluded: chain C residue 159 LEU Chi-restraints excluded: chain C residue 178 LEU Chi-restraints excluded: chain C residue 208 THR Chi-restraints excluded: chain C residue 211 GLU Chi-restraints excluded: chain C residue 248 LEU Chi-restraints excluded: chain C residue 262 GLU Chi-restraints excluded: chain C residue 275 LEU Chi-restraints excluded: chain D residue 11 ARG Chi-restraints excluded: chain D residue 25 ILE Chi-restraints excluded: chain D residue 39 GLU Chi-restraints excluded: chain D residue 41 GLU Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain D residue 64 ASN Chi-restraints excluded: chain D residue 100 GLU Chi-restraints excluded: chain D residue 116 THR Chi-restraints excluded: chain D residue 155 LEU Chi-restraints excluded: chain D residue 208 THR Chi-restraints excluded: chain D residue 211 GLU Chi-restraints excluded: chain D residue 228 GLU Chi-restraints excluded: chain D residue 248 LEU Chi-restraints excluded: chain D residue 258 ASP Chi-restraints excluded: chain D residue 262 GLU Chi-restraints excluded: chain D residue 265 THR Chi-restraints excluded: chain D residue 275 LEU Chi-restraints excluded: chain D residue 286 ASN Chi-restraints excluded: chain E residue 39 GLU Chi-restraints excluded: chain E residue 41 GLU Chi-restraints excluded: chain E residue 51 SER Chi-restraints excluded: chain E residue 53 VAL Chi-restraints excluded: chain E residue 100 GLU Chi-restraints excluded: chain E residue 105 LEU Chi-restraints excluded: chain E residue 116 THR Chi-restraints excluded: chain E residue 118 ARG Chi-restraints excluded: chain E residue 121 GLU Chi-restraints excluded: chain E residue 123 ILE Chi-restraints excluded: chain E residue 140 VAL Chi-restraints excluded: chain E residue 148 LEU Chi-restraints excluded: chain E residue 208 THR Chi-restraints excluded: chain E residue 211 GLU Chi-restraints excluded: chain E residue 228 GLU Chi-restraints excluded: chain E residue 233 LYS Chi-restraints excluded: chain E residue 248 LEU Chi-restraints excluded: chain E residue 253 SER Chi-restraints excluded: chain E residue 257 ILE Chi-restraints excluded: chain E residue 258 ASP Chi-restraints excluded: chain E residue 262 GLU Chi-restraints excluded: chain E residue 265 THR Chi-restraints excluded: chain E residue 289 GLU Chi-restraints excluded: chain F residue 10 SER Chi-restraints excluded: chain F residue 11 ARG Chi-restraints excluded: chain F residue 29 MET Chi-restraints excluded: chain F residue 39 GLU Chi-restraints excluded: chain F residue 59 ILE Chi-restraints excluded: chain F residue 64 ASN Chi-restraints excluded: chain F residue 105 LEU Chi-restraints excluded: chain F residue 116 THR Chi-restraints excluded: chain F residue 118 ARG Chi-restraints excluded: chain F residue 121 GLU Chi-restraints excluded: chain F residue 123 ILE Chi-restraints excluded: chain F residue 131 ILE Chi-restraints excluded: chain F residue 147 VAL Chi-restraints excluded: chain F residue 155 LEU Chi-restraints excluded: chain F residue 194 LEU Chi-restraints excluded: chain F residue 208 THR Chi-restraints excluded: chain F residue 211 GLU Chi-restraints excluded: chain F residue 231 GLN Chi-restraints excluded: chain F residue 262 GLU Chi-restraints excluded: chain F residue 265 THR Chi-restraints excluded: chain F residue 289 GLU Chi-restraints excluded: chain F residue 300 ARG Chi-restraints excluded: chain G residue 11 ARG Chi-restraints excluded: chain G residue 29 MET Chi-restraints excluded: chain G residue 64 ASN Chi-restraints excluded: chain G residue 82 ILE Chi-restraints excluded: chain G residue 100 GLU Chi-restraints excluded: chain G residue 105 LEU Chi-restraints excluded: chain G residue 116 THR Chi-restraints excluded: chain G residue 121 GLU Chi-restraints excluded: chain G residue 155 LEU Chi-restraints excluded: chain G residue 178 LEU Chi-restraints excluded: chain G residue 184 LEU Chi-restraints excluded: chain G residue 208 THR Chi-restraints excluded: chain G residue 233 LYS Chi-restraints excluded: chain G residue 262 GLU Chi-restraints excluded: chain G residue 275 LEU Chi-restraints excluded: chain G residue 286 ASN Chi-restraints excluded: chain G residue 289 GLU Chi-restraints excluded: chain G residue 297 ASP Chi-restraints excluded: chain G residue 300 ARG Chi-restraints excluded: chain H residue 11 ARG Chi-restraints excluded: chain H residue 39 GLU Chi-restraints excluded: chain H residue 47 VAL Chi-restraints excluded: chain H residue 105 LEU Chi-restraints excluded: chain H residue 115 LEU Chi-restraints excluded: chain H residue 121 GLU Chi-restraints excluded: chain H residue 123 ILE Chi-restraints excluded: chain H residue 134 ASP Chi-restraints excluded: chain H residue 138 HIS Chi-restraints excluded: chain H residue 147 VAL Chi-restraints excluded: chain H residue 157 MET Chi-restraints excluded: chain H residue 205 VAL Chi-restraints excluded: chain H residue 248 LEU Chi-restraints excluded: chain H residue 262 GLU Chi-restraints excluded: chain H residue 277 SER Chi-restraints excluded: chain H residue 289 GLU Chi-restraints excluded: chain I residue 11 ARG Chi-restraints excluded: chain I residue 29 MET Chi-restraints excluded: chain I residue 39 GLU Chi-restraints excluded: chain I residue 41 GLU Chi-restraints excluded: chain I residue 100 GLU Chi-restraints excluded: chain I residue 105 LEU Chi-restraints excluded: chain I residue 116 THR Chi-restraints excluded: chain I residue 121 GLU Chi-restraints excluded: chain I residue 178 LEU Chi-restraints excluded: chain I residue 208 THR Chi-restraints excluded: chain I residue 211 GLU Chi-restraints excluded: chain I residue 262 GLU Chi-restraints excluded: chain J residue 81 HIS Chi-restraints excluded: chain J residue 99 VAL Chi-restraints excluded: chain J residue 100 GLU Chi-restraints excluded: chain J residue 105 LEU Chi-restraints excluded: chain J residue 116 THR Chi-restraints excluded: chain J residue 117 LYS Chi-restraints excluded: chain J residue 118 ARG Chi-restraints excluded: chain J residue 132 ILE Chi-restraints excluded: chain J residue 134 ASP Chi-restraints excluded: chain J residue 208 THR Chi-restraints excluded: chain J residue 209 PHE Chi-restraints excluded: chain J residue 211 GLU Chi-restraints excluded: chain J residue 213 LEU Chi-restraints excluded: chain J residue 228 GLU Chi-restraints excluded: chain J residue 248 LEU Chi-restraints excluded: chain J residue 262 GLU Chi-restraints excluded: chain J residue 273 SER Chi-restraints excluded: chain J residue 289 GLU Chi-restraints excluded: chain K residue 11 ARG Chi-restraints excluded: chain K residue 39 GLU Chi-restraints excluded: chain K residue 59 ILE Chi-restraints excluded: chain K residue 105 LEU Chi-restraints excluded: chain K residue 116 THR Chi-restraints excluded: chain K residue 118 ARG Chi-restraints excluded: chain K residue 130 LEU Chi-restraints excluded: chain K residue 147 VAL Chi-restraints excluded: chain K residue 155 LEU Chi-restraints excluded: chain K residue 178 LEU Chi-restraints excluded: chain K residue 189 SER Chi-restraints excluded: chain K residue 208 THR Chi-restraints excluded: chain K residue 275 LEU Chi-restraints excluded: chain K residue 289 GLU Chi-restraints excluded: chain L residue 41 GLU Chi-restraints excluded: chain L residue 51 SER Chi-restraints excluded: chain L residue 59 ILE Chi-restraints excluded: chain L residue 100 GLU Chi-restraints excluded: chain L residue 105 LEU Chi-restraints excluded: chain L residue 116 THR Chi-restraints excluded: chain L residue 121 GLU Chi-restraints excluded: chain L residue 131 ILE Chi-restraints excluded: chain L residue 134 ASP Chi-restraints excluded: chain L residue 147 VAL Chi-restraints excluded: chain L residue 155 LEU Chi-restraints excluded: chain L residue 194 LEU Chi-restraints excluded: chain L residue 208 THR Chi-restraints excluded: chain L residue 211 GLU Chi-restraints excluded: chain L residue 213 LEU Chi-restraints excluded: chain L residue 228 GLU Chi-restraints excluded: chain L residue 233 LYS Chi-restraints excluded: chain L residue 248 LEU Chi-restraints excluded: chain L residue 254 ILE Chi-restraints excluded: chain L residue 262 GLU Chi-restraints excluded: chain L residue 289 GLU Chi-restraints excluded: chain L residue 295 THR Chi-restraints excluded: chain M residue 39 GLU Chi-restraints excluded: chain M residue 59 ILE Chi-restraints excluded: chain M residue 79 VAL Chi-restraints excluded: chain M residue 96 GLU Chi-restraints excluded: chain M residue 105 LEU Chi-restraints excluded: chain M residue 115 LEU Chi-restraints excluded: chain M residue 116 THR Chi-restraints excluded: chain M residue 117 LYS Chi-restraints excluded: chain M residue 155 LEU Chi-restraints excluded: chain M residue 178 LEU Chi-restraints excluded: chain M residue 194 LEU Chi-restraints excluded: chain M residue 208 THR Chi-restraints excluded: chain M residue 211 GLU Chi-restraints excluded: chain M residue 215 LYS Chi-restraints excluded: chain M residue 248 LEU Chi-restraints excluded: chain M residue 262 GLU Chi-restraints excluded: chain M residue 275 LEU Chi-restraints excluded: chain M residue 280 LYS Chi-restraints excluded: chain M residue 286 ASN Chi-restraints excluded: chain M residue 289 GLU Chi-restraints excluded: chain N residue 29 MET Chi-restraints excluded: chain N residue 41 GLU Chi-restraints excluded: chain N residue 53 VAL Chi-restraints excluded: chain N residue 56 THR Chi-restraints excluded: chain N residue 59 ILE Chi-restraints excluded: chain N residue 100 GLU Chi-restraints excluded: chain N residue 105 LEU Chi-restraints excluded: chain N residue 147 VAL Chi-restraints excluded: chain N residue 185 HIS Chi-restraints excluded: chain N residue 194 LEU Chi-restraints excluded: chain N residue 203 ARG Chi-restraints excluded: chain N residue 208 THR Chi-restraints excluded: chain N residue 248 LEU Chi-restraints excluded: chain N residue 262 GLU Chi-restraints excluded: chain N residue 265 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 440 random chunks: chunk 361 optimal weight: 4.9990 chunk 123 optimal weight: 3.9990 chunk 355 optimal weight: 2.9990 chunk 38 optimal weight: 2.9990 chunk 386 optimal weight: 5.9990 chunk 74 optimal weight: 1.9990 chunk 128 optimal weight: 2.9990 chunk 264 optimal weight: 0.9980 chunk 245 optimal weight: 0.0170 chunk 317 optimal weight: 5.9990 chunk 298 optimal weight: 0.0870 overall best weight: 1.2200 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 81 HIS B 160 ASN B 241 ASN C 222 GLN D 81 HIS ** D 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 239 GLN ** E 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 65 GLN ** F 81 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 231 GLN F 251 GLN ** H 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 64 ASN ** I 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 185 HIS I 231 GLN J 87 ASN J 160 ASN ** J 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 185 HIS K 191 GLN L 65 GLN L 81 HIS L 183 GLN ** L 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 179 GLN ** M 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4343 r_free = 0.4343 target = 0.171440 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 53)----------------| | r_work = 0.3927 r_free = 0.3927 target = 0.139116 restraints weight = 71848.523| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3986 r_free = 0.3986 target = 0.143749 restraints weight = 39041.057| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.4027 r_free = 0.4027 target = 0.146957 restraints weight = 25008.571| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 39)----------------| | r_work = 0.4054 r_free = 0.4054 target = 0.149099 restraints weight = 17831.108| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 37)----------------| | r_work = 0.4071 r_free = 0.4071 target = 0.150485 restraints weight = 13973.731| |-----------------------------------------------------------------------------| r_work (final): 0.4063 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6619 moved from start: 0.3806 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.062 37270 Z= 0.178 Angle : 0.802 12.411 50798 Z= 0.406 Chirality : 0.047 0.232 5678 Planarity : 0.005 0.073 6232 Dihedral : 18.332 103.267 6426 Min Nonbonded Distance : 2.462 Molprobity Statistics. All-atom Clashscore : 14.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.33 % Favored : 92.67 % Rotamer: Outliers : 8.96 % Allowed : 27.64 % Favored : 63.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.32 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -2.21 (0.12), residues: 4326 helix: -0.72 (0.10), residues: 2268 sheet: -1.71 (0.27), residues: 476 loop : -2.37 (0.14), residues: 1582 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG M 33 TYR 0.027 0.002 TYR H 212 PHE 0.042 0.002 PHE E 269 TRP 0.016 0.001 TRP M 308 HIS 0.015 0.002 HIS H 138 Details of bonding type rmsd covalent geometry : bond 0.00403 (37268) covalent geometry : angle 0.80179 (50798) hydrogen bonds : bond 0.03976 ( 1481) hydrogen bonds : angle 4.30949 ( 4320) Misc. bond : bond 0.00084 ( 2) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8652 Ramachandran restraints generated. 4326 Oldfield, 0 Emsley, 4326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8652 Ramachandran restraints generated. 4326 Oldfield, 0 Emsley, 4326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1677 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 336 poor density : 1341 time to evaluate : 1.216 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 5 ARG cc_start: 0.7658 (mmm160) cc_final: 0.7359 (mmm160) REVERT: A 9 ILE cc_start: 0.6716 (mm) cc_final: 0.6486 (mp) REVERT: A 26 LEU cc_start: 0.7443 (tt) cc_final: 0.6842 (pp) REVERT: A 29 MET cc_start: 0.7716 (mtp) cc_final: 0.7336 (mtp) REVERT: A 62 TYR cc_start: 0.7437 (t80) cc_final: 0.7109 (t80) REVERT: A 89 LYS cc_start: 0.8177 (mmmt) cc_final: 0.7732 (mmmt) REVERT: A 117 LYS cc_start: 0.8481 (tmtt) cc_final: 0.8182 (tmtt) REVERT: A 136 PHE cc_start: 0.6816 (t80) cc_final: 0.6476 (m-80) REVERT: A 141 GLU cc_start: 0.6054 (tp30) cc_final: 0.5671 (tp30) REVERT: A 154 TRP cc_start: 0.8343 (t60) cc_final: 0.8104 (t60) REVERT: A 156 LYS cc_start: 0.8751 (ttpp) cc_final: 0.8481 (ttpp) REVERT: A 157 MET cc_start: 0.8133 (ttp) cc_final: 0.7852 (ttp) REVERT: A 183 GLN cc_start: 0.7425 (mt0) cc_final: 0.7172 (tm-30) REVERT: A 185 HIS cc_start: 0.7368 (t70) cc_final: 0.7043 (t-170) REVERT: A 212 TYR cc_start: 0.7576 (m-10) cc_final: 0.7349 (m-10) REVERT: A 241 ASN cc_start: 0.7102 (t0) cc_final: 0.6725 (t0) REVERT: B 11 ARG cc_start: 0.7345 (OUTLIER) cc_final: 0.6481 (tmm-80) REVERT: B 13 LYS cc_start: 0.8664 (tptt) cc_final: 0.8283 (tptt) REVERT: B 17 VAL cc_start: 0.7191 (m) cc_final: 0.6869 (p) REVERT: B 24 LYS cc_start: 0.8297 (tttt) cc_final: 0.8047 (ttpt) REVERT: B 28 TYR cc_start: 0.8039 (m-10) cc_final: 0.7673 (m-10) REVERT: B 31 ARG cc_start: 0.7807 (ttt90) cc_final: 0.7364 (ttt90) REVERT: B 81 HIS cc_start: 0.7583 (OUTLIER) cc_final: 0.7233 (t-90) REVERT: B 98 LEU cc_start: 0.7013 (tp) cc_final: 0.6686 (tp) REVERT: B 117 LYS cc_start: 0.8779 (tmtt) cc_final: 0.8055 (tmtt) REVERT: B 121 GLU cc_start: 0.7966 (mm-30) cc_final: 0.7294 (mm-30) REVERT: B 123 ILE cc_start: 0.8901 (OUTLIER) cc_final: 0.8603 (tp) REVERT: B 129 LYS cc_start: 0.8349 (ttpp) cc_final: 0.8056 (ttpp) REVERT: B 135 GLU cc_start: 0.6789 (mm-30) cc_final: 0.6263 (mm-30) REVERT: B 136 PHE cc_start: 0.7676 (t80) cc_final: 0.7454 (t80) REVERT: B 151 VAL cc_start: 0.8561 (m) cc_final: 0.8293 (p) REVERT: B 157 MET cc_start: 0.7484 (ttp) cc_final: 0.6864 (ttp) REVERT: B 161 LYS cc_start: 0.7904 (mtmm) cc_final: 0.7077 (mtmm) REVERT: B 168 ILE cc_start: 0.7796 (mm) cc_final: 0.7495 (mt) REVERT: B 171 MET cc_start: 0.6641 (mmm) cc_final: 0.6323 (mmm) REVERT: B 179 GLN cc_start: 0.7914 (mp10) cc_final: 0.7659 (mp10) REVERT: B 185 HIS cc_start: 0.7473 (t70) cc_final: 0.7023 (t70) REVERT: B 189 SER cc_start: 0.8657 (OUTLIER) cc_final: 0.8241 (p) REVERT: B 210 LEU cc_start: 0.7717 (mt) cc_final: 0.7091 (mt) REVERT: B 248 LEU cc_start: 0.7266 (OUTLIER) cc_final: 0.6854 (tp) REVERT: B 258 ASP cc_start: 0.6883 (OUTLIER) cc_final: 0.6228 (m-30) REVERT: B 259 ASN cc_start: 0.6682 (p0) cc_final: 0.6465 (p0) REVERT: B 271 PHE cc_start: 0.7476 (t80) cc_final: 0.7093 (t80) REVERT: C 14 ARG cc_start: 0.6510 (mtm110) cc_final: 0.6273 (mtm110) REVERT: C 29 MET cc_start: 0.7039 (mtp) cc_final: 0.6743 (mtp) REVERT: C 33 ARG cc_start: 0.7749 (mtp-110) cc_final: 0.7463 (ptm160) REVERT: C 34 ASP cc_start: 0.7094 (m-30) cc_final: 0.6453 (m-30) REVERT: C 44 CYS cc_start: 0.7325 (m) cc_final: 0.6843 (m) REVERT: C 60 LYS cc_start: 0.7651 (mmmt) cc_final: 0.7380 (ttmm) REVERT: C 61 LYS cc_start: 0.8416 (tppt) cc_final: 0.7967 (tppt) REVERT: C 98 LEU cc_start: 0.8351 (tp) cc_final: 0.8088 (tp) REVERT: C 114 ARG cc_start: 0.7415 (ptp-170) cc_final: 0.6754 (ptp-170) REVERT: C 117 LYS cc_start: 0.8569 (tmtt) cc_final: 0.8245 (tmtt) REVERT: C 122 LEU cc_start: 0.8709 (mt) cc_final: 0.8375 (mt) REVERT: C 134 ASP cc_start: 0.6853 (m-30) cc_final: 0.6479 (m-30) REVERT: C 135 GLU cc_start: 0.7182 (mm-30) cc_final: 0.6619 (mm-30) REVERT: C 141 GLU cc_start: 0.5875 (tp30) cc_final: 0.5609 (tp30) REVERT: C 153 ASN cc_start: 0.8445 (m-40) cc_final: 0.7524 (m110) REVERT: C 156 LYS cc_start: 0.8189 (ttpp) cc_final: 0.7720 (ttmm) REVERT: C 187 ARG cc_start: 0.7520 (ttm110) cc_final: 0.7176 (ttm-80) REVERT: C 191 GLN cc_start: 0.7859 (mp10) cc_final: 0.7509 (mp10) REVERT: C 194 LEU cc_start: 0.8299 (OUTLIER) cc_final: 0.7869 (tt) REVERT: C 199 TYR cc_start: 0.4457 (p90) cc_final: 0.4098 (p90) REVERT: C 211 GLU cc_start: 0.7206 (OUTLIER) cc_final: 0.6841 (pp20) REVERT: C 214 ASP cc_start: 0.8028 (t0) cc_final: 0.7757 (t0) REVERT: C 235 TYR cc_start: 0.6242 (t80) cc_final: 0.5935 (t80) REVERT: C 241 ASN cc_start: 0.7415 (t0) cc_final: 0.7072 (t0) REVERT: C 251 GLN cc_start: 0.8306 (mm-40) cc_final: 0.7899 (mm110) REVERT: C 271 PHE cc_start: 0.7612 (t80) cc_final: 0.7368 (t80) REVERT: C 275 LEU cc_start: 0.7325 (OUTLIER) cc_final: 0.6909 (mt) REVERT: C 279 ASP cc_start: 0.6842 (p0) cc_final: 0.6428 (p0) REVERT: D 8 ARG cc_start: 0.7966 (ptp-110) cc_final: 0.7443 (ptp-110) REVERT: D 13 LYS cc_start: 0.7718 (tptt) cc_final: 0.7419 (tptt) REVERT: D 29 MET cc_start: 0.6983 (OUTLIER) cc_final: 0.6659 (mmp) REVERT: D 33 ARG cc_start: 0.7904 (tmm-80) cc_final: 0.7438 (ttp-110) REVERT: D 36 SER cc_start: 0.8590 (m) cc_final: 0.7864 (p) REVERT: D 37 ASP cc_start: 0.7278 (p0) cc_final: 0.6984 (p0) REVERT: D 60 LYS cc_start: 0.8161 (mmmt) cc_final: 0.7813 (mmtp) REVERT: D 61 LYS cc_start: 0.8482 (tppt) cc_final: 0.7692 (tppt) REVERT: D 64 ASN cc_start: 0.8663 (t0) cc_final: 0.8355 (t0) REVERT: D 86 ASP cc_start: 0.7014 (t70) cc_final: 0.6572 (t0) REVERT: D 87 ASN cc_start: 0.8407 (m110) cc_final: 0.7824 (m110) REVERT: D 89 LYS cc_start: 0.7950 (mmmt) cc_final: 0.7740 (mmmm) REVERT: D 96 GLU cc_start: 0.8008 (pp20) cc_final: 0.7359 (tm-30) REVERT: D 111 ASP cc_start: 0.5902 (m-30) cc_final: 0.5530 (m-30) REVERT: D 114 ARG cc_start: 0.7634 (ptp-170) cc_final: 0.7108 (ptp-170) REVERT: D 157 MET cc_start: 0.7626 (ttp) cc_final: 0.7393 (tmm) REVERT: D 159 LEU cc_start: 0.8368 (tp) cc_final: 0.8134 (tt) REVERT: D 173 TYR cc_start: 0.8096 (p90) cc_final: 0.7622 (p90) REVERT: D 191 GLN cc_start: 0.7510 (mp10) cc_final: 0.6891 (mp10) REVERT: D 234 LEU cc_start: 0.6760 (tt) cc_final: 0.6235 (mp) REVERT: D 258 ASP cc_start: 0.6840 (OUTLIER) cc_final: 0.6430 (m-30) REVERT: D 261 HIS cc_start: 0.6207 (m90) cc_final: 0.5775 (m-70) REVERT: D 265 THR cc_start: 0.6786 (OUTLIER) cc_final: 0.6303 (p) REVERT: D 271 PHE cc_start: 0.7859 (t80) cc_final: 0.7603 (t80) REVERT: D 275 LEU cc_start: 0.7788 (OUTLIER) cc_final: 0.7515 (tt) REVERT: D 279 ASP cc_start: 0.5737 (t0) cc_final: 0.5453 (t0) REVERT: D 308 TRP cc_start: 0.7672 (m100) cc_final: 0.6942 (m100) REVERT: E 23 ARG cc_start: 0.7703 (ptt-90) cc_final: 0.7122 (ptt-90) REVERT: E 31 ARG cc_start: 0.8413 (ttt90) cc_final: 0.8105 (mtp85) REVERT: E 41 GLU cc_start: 0.7290 (OUTLIER) cc_final: 0.6861 (tp30) REVERT: E 61 LYS cc_start: 0.8314 (tppt) cc_final: 0.7804 (tppt) REVERT: E 83 GLU cc_start: 0.6724 (pm20) cc_final: 0.6360 (pm20) REVERT: E 114 ARG cc_start: 0.6884 (ptp90) cc_final: 0.6671 (ptp90) REVERT: E 118 ARG cc_start: 0.7746 (ttm170) cc_final: 0.7261 (ttm-80) REVERT: E 129 LYS cc_start: 0.8350 (mmtt) cc_final: 0.8017 (mmtt) REVERT: E 137 GLN cc_start: 0.8094 (pm20) cc_final: 0.7881 (pm20) REVERT: E 146 ARG cc_start: 0.7551 (ptm160) cc_final: 0.6938 (ttt90) REVERT: E 156 LYS cc_start: 0.8210 (ttpp) cc_final: 0.7380 (ttpp) REVERT: E 157 MET cc_start: 0.8013 (ttp) cc_final: 0.7575 (ttp) REVERT: E 160 ASN cc_start: 0.7650 (m-40) cc_final: 0.7257 (m110) REVERT: E 175 LYS cc_start: 0.8419 (ptmt) cc_final: 0.7911 (ttpp) REVERT: E 176 VAL cc_start: 0.8191 (m) cc_final: 0.7794 (p) REVERT: E 187 ARG cc_start: 0.7144 (mtt-85) cc_final: 0.6853 (mtt180) REVERT: E 191 GLN cc_start: 0.7126 (mt0) cc_final: 0.6653 (mt0) REVERT: E 210 LEU cc_start: 0.8366 (mt) cc_final: 0.7774 (mt) REVERT: E 211 GLU cc_start: 0.7692 (pp20) cc_final: 0.6851 (pp20) REVERT: E 212 TYR cc_start: 0.7653 (m-10) cc_final: 0.6894 (m-80) REVERT: E 214 ASP cc_start: 0.7468 (m-30) cc_final: 0.7257 (m-30) REVERT: E 217 LEU cc_start: 0.7999 (OUTLIER) cc_final: 0.7633 (mp) REVERT: E 233 LYS cc_start: 0.7532 (OUTLIER) cc_final: 0.7155 (pttm) REVERT: E 251 GLN cc_start: 0.8849 (mm-40) cc_final: 0.8482 (mm-40) REVERT: E 255 GLU cc_start: 0.7333 (mt-10) cc_final: 0.6500 (tt0) REVERT: E 271 PHE cc_start: 0.7837 (t80) cc_final: 0.7566 (t80) REVERT: E 277 SER cc_start: 0.7690 (p) cc_final: 0.7449 (p) REVERT: E 282 ASN cc_start: 0.7457 (p0) cc_final: 0.7038 (p0) REVERT: F 8 ARG cc_start: 0.8255 (ttm-80) cc_final: 0.7950 (mmm-85) REVERT: F 13 LYS cc_start: 0.8781 (tptt) cc_final: 0.8320 (tptm) REVERT: F 23 ARG cc_start: 0.8094 (mtm110) cc_final: 0.7466 (mtt90) REVERT: F 26 LEU cc_start: 0.7669 (mt) cc_final: 0.7327 (pp) REVERT: F 32 CYS cc_start: 0.8704 (m) cc_final: 0.7892 (m) REVERT: F 45 MET cc_start: 0.7391 (ttm) cc_final: 0.6884 (ptp) REVERT: F 89 LYS cc_start: 0.7461 (mmmt) cc_final: 0.7176 (mmmt) REVERT: F 115 LEU cc_start: 0.7077 (OUTLIER) cc_final: 0.6673 (pp) REVERT: F 137 GLN cc_start: 0.8198 (pm20) cc_final: 0.7941 (pm20) REVERT: F 146 ARG cc_start: 0.7040 (ptm160) cc_final: 0.6660 (ptm160) REVERT: F 150 GLN cc_start: 0.7372 (mm-40) cc_final: 0.6741 (mm110) REVERT: F 153 ASN cc_start: 0.8194 (m-40) cc_final: 0.7779 (m110) REVERT: F 155 LEU cc_start: 0.8649 (OUTLIER) cc_final: 0.8347 (mt) REVERT: F 156 LYS cc_start: 0.8097 (ttpp) cc_final: 0.7660 (ttmm) REVERT: F 157 MET cc_start: 0.8115 (ttp) cc_final: 0.7891 (ttp) REVERT: F 165 PRO cc_start: 0.8773 (Cg_endo) cc_final: 0.8557 (Cg_exo) REVERT: F 171 MET cc_start: 0.7240 (mmm) cc_final: 0.6532 (mmm) REVERT: F 175 LYS cc_start: 0.8144 (ptmt) cc_final: 0.7263 (ptpp) REVERT: F 179 GLN cc_start: 0.8244 (mt0) cc_final: 0.7657 (mt0) REVERT: F 191 GLN cc_start: 0.6390 (mp10) cc_final: 0.5871 (mp10) REVERT: F 214 ASP cc_start: 0.7809 (t0) cc_final: 0.7147 (t70) REVERT: F 237 PHE cc_start: 0.7647 (t80) cc_final: 0.7036 (t80) REVERT: F 255 GLU cc_start: 0.8167 (tt0) cc_final: 0.7560 (tt0) REVERT: F 269 PHE cc_start: 0.6986 (t80) cc_final: 0.6423 (t80) REVERT: F 271 PHE cc_start: 0.7656 (t80) cc_final: 0.7289 (t80) REVERT: G 23 ARG cc_start: 0.8051 (mtm110) cc_final: 0.7587 (mtm110) REVERT: G 26 LEU cc_start: 0.8236 (mm) cc_final: 0.7935 (mt) REVERT: G 29 MET cc_start: 0.7237 (mtp) cc_final: 0.6299 (mtp) REVERT: G 60 LYS cc_start: 0.8144 (mmmt) cc_final: 0.7576 (tptp) REVERT: G 61 LYS cc_start: 0.8242 (tppt) cc_final: 0.7381 (tppt) REVERT: G 95 ARG cc_start: 0.8011 (ptt180) cc_final: 0.7787 (mtm110) REVERT: G 121 GLU cc_start: 0.5736 (OUTLIER) cc_final: 0.5303 (pp20) REVERT: G 141 GLU cc_start: 0.6703 (tp30) cc_final: 0.6374 (tp30) REVERT: G 157 MET cc_start: 0.7728 (ttp) cc_final: 0.6924 (ttp) REVERT: G 161 LYS cc_start: 0.7615 (mtmm) cc_final: 0.7271 (mtmm) REVERT: G 171 MET cc_start: 0.7418 (mmm) cc_final: 0.6793 (tmm) REVERT: G 206 PHE cc_start: 0.6707 (p90) cc_final: 0.6416 (p90) REVERT: G 210 LEU cc_start: 0.8073 (mt) cc_final: 0.6504 (tt) REVERT: G 214 ASP cc_start: 0.7605 (m-30) cc_final: 0.7110 (m-30) REVERT: G 274 LYS cc_start: 0.7980 (mttt) cc_final: 0.7477 (mtmt) REVERT: G 275 LEU cc_start: 0.7684 (OUTLIER) cc_final: 0.6918 (mp) REVERT: H 60 LYS cc_start: 0.8702 (mmmt) cc_final: 0.7898 (mmmm) REVERT: H 101 MET cc_start: 0.4747 (ppp) cc_final: 0.4223 (ppp) REVERT: H 107 LEU cc_start: 0.6306 (OUTLIER) cc_final: 0.5706 (tt) REVERT: H 117 LYS cc_start: 0.8583 (tmtt) cc_final: 0.8086 (tmtt) REVERT: H 118 ARG cc_start: 0.8061 (ttm170) cc_final: 0.7082 (ttm170) REVERT: H 137 GLN cc_start: 0.6270 (pm20) cc_final: 0.5189 (pm20) REVERT: H 153 ASN cc_start: 0.8318 (m-40) cc_final: 0.7896 (m-40) REVERT: H 154 TRP cc_start: 0.8155 (t-100) cc_final: 0.7702 (t-100) REVERT: H 248 LEU cc_start: 0.7080 (OUTLIER) cc_final: 0.6559 (mp) REVERT: I 11 ARG cc_start: 0.7445 (OUTLIER) cc_final: 0.6897 (ttp80) REVERT: I 61 LYS cc_start: 0.8154 (tppt) cc_final: 0.7619 (tppt) REVERT: I 100 GLU cc_start: 0.7562 (OUTLIER) cc_final: 0.7012 (tm-30) REVERT: I 101 MET cc_start: 0.6776 (ppp) cc_final: 0.5993 (ppp) REVERT: I 122 LEU cc_start: 0.7158 (OUTLIER) cc_final: 0.6756 (tt) REVERT: I 132 ILE cc_start: 0.7366 (mm) cc_final: 0.7110 (tp) REVERT: I 156 LYS cc_start: 0.8560 (ttpp) cc_final: 0.8246 (ttpp) REVERT: I 157 MET cc_start: 0.7335 (ttp) cc_final: 0.7005 (ttp) REVERT: I 161 LYS cc_start: 0.8371 (mtmm) cc_final: 0.7883 (ttmm) REVERT: I 169 PHE cc_start: 0.6613 (m-80) cc_final: 0.6234 (m-80) REVERT: I 171 MET cc_start: 0.7484 (mmm) cc_final: 0.7142 (mmm) REVERT: I 195 ARG cc_start: 0.6695 (ptm160) cc_final: 0.6485 (mtm-85) REVERT: I 211 GLU cc_start: 0.8012 (pt0) cc_final: 0.7712 (pt0) REVERT: I 212 TYR cc_start: 0.6767 (m-10) cc_final: 0.6517 (m-10) REVERT: I 247 ASN cc_start: 0.7558 (t0) cc_final: 0.7308 (t0) REVERT: I 258 ASP cc_start: 0.6594 (OUTLIER) cc_final: 0.6325 (m-30) REVERT: I 271 PHE cc_start: 0.7551 (t80) cc_final: 0.6794 (t80) REVERT: I 280 LYS cc_start: 0.8701 (mmtm) cc_final: 0.8429 (mmtm) REVERT: I 298 MET cc_start: 0.6415 (OUTLIER) cc_final: 0.6190 (mtm) REVERT: I 300 ARG cc_start: 0.6707 (ttp80) cc_final: 0.6436 (ttp80) REVERT: J 5 ARG cc_start: 0.7009 (ttt180) cc_final: 0.6674 (ptm160) REVERT: J 29 MET cc_start: 0.7616 (mtp) cc_final: 0.7243 (mtp) REVERT: J 31 ARG cc_start: 0.7725 (mmm-85) cc_final: 0.7455 (ttt90) REVERT: J 45 MET cc_start: 0.5902 (ttt) cc_final: 0.5611 (ttm) REVERT: J 60 LYS cc_start: 0.8193 (mmmt) cc_final: 0.7755 (mmmm) REVERT: J 89 LYS cc_start: 0.8329 (mmmt) cc_final: 0.7741 (ttmm) REVERT: J 105 LEU cc_start: 0.7527 (OUTLIER) cc_final: 0.7046 (tp) REVERT: J 118 ARG cc_start: 0.7662 (ttm170) cc_final: 0.7230 (ttm170) REVERT: J 119 LEU cc_start: 0.8882 (tp) cc_final: 0.8615 (tt) REVERT: J 122 LEU cc_start: 0.8626 (OUTLIER) cc_final: 0.8294 (mp) REVERT: J 132 ILE cc_start: 0.8449 (OUTLIER) cc_final: 0.8196 (mm) REVERT: J 134 ASP cc_start: 0.6946 (OUTLIER) cc_final: 0.6665 (t0) REVERT: J 156 LYS cc_start: 0.8286 (ttpp) cc_final: 0.7551 (ttmm) REVERT: J 157 MET cc_start: 0.7557 (ttp) cc_final: 0.7130 (ttp) REVERT: J 158 ILE cc_start: 0.8374 (tp) cc_final: 0.7992 (tt) REVERT: J 160 ASN cc_start: 0.8240 (OUTLIER) cc_final: 0.8020 (m110) REVERT: J 161 LYS cc_start: 0.8502 (mtmm) cc_final: 0.7764 (mtmm) REVERT: J 175 LYS cc_start: 0.8310 (ptmt) cc_final: 0.7961 (ptmt) REVERT: J 181 ASN cc_start: 0.8292 (t0) cc_final: 0.8008 (t0) REVERT: J 184 LEU cc_start: 0.8360 (mt) cc_final: 0.7689 (mm) REVERT: J 187 ARG cc_start: 0.7541 (mtt90) cc_final: 0.7072 (mtt90) REVERT: J 193 GLU cc_start: 0.6908 (tp30) cc_final: 0.6600 (tp30) REVERT: J 232 LYS cc_start: 0.8445 (mmtm) cc_final: 0.8003 (mptt) REVERT: J 261 HIS cc_start: 0.6274 (m-70) cc_final: 0.6012 (m-70) REVERT: J 271 PHE cc_start: 0.7308 (t80) cc_final: 0.6922 (t80) REVERT: J 285 LYS cc_start: 0.7485 (ttpp) cc_final: 0.7014 (ttpp) REVERT: K 11 ARG cc_start: 0.7185 (OUTLIER) cc_final: 0.6907 (tmm-80) REVERT: K 22 VAL cc_start: 0.8116 (t) cc_final: 0.7889 (p) REVERT: K 26 LEU cc_start: 0.8777 (mt) cc_final: 0.8428 (mt) REVERT: K 29 MET cc_start: 0.7008 (mtp) cc_final: 0.6338 (mtp) REVERT: K 30 ASP cc_start: 0.7667 (m-30) cc_final: 0.7391 (m-30) REVERT: K 60 LYS cc_start: 0.8324 (mmmt) cc_final: 0.7871 (mmmt) REVERT: K 62 TYR cc_start: 0.8385 (t80) cc_final: 0.7833 (t80) REVERT: K 89 LYS cc_start: 0.8382 (mmmt) cc_final: 0.8116 (mmtm) REVERT: K 98 LEU cc_start: 0.8192 (tp) cc_final: 0.7898 (tt) REVERT: K 114 ARG cc_start: 0.7941 (mpp80) cc_final: 0.7614 (ptp90) REVERT: K 117 LYS cc_start: 0.8233 (tmtt) cc_final: 0.7115 (tmtt) REVERT: K 118 ARG cc_start: 0.7739 (OUTLIER) cc_final: 0.7303 (ttm170) REVERT: K 121 GLU cc_start: 0.7716 (mm-30) cc_final: 0.6586 (mp0) REVERT: K 122 LEU cc_start: 0.9086 (OUTLIER) cc_final: 0.8715 (tt) REVERT: K 133 ILE cc_start: 0.8292 (mt) cc_final: 0.8069 (mm) REVERT: K 141 GLU cc_start: 0.7004 (tm-30) cc_final: 0.6621 (tt0) REVERT: K 150 GLN cc_start: 0.8284 (mp10) cc_final: 0.8010 (mp10) REVERT: K 157 MET cc_start: 0.7656 (ttp) cc_final: 0.7437 (ttp) REVERT: K 161 LYS cc_start: 0.9090 (tppp) cc_final: 0.8459 (ttmm) REVERT: K 171 MET cc_start: 0.7523 (mmm) cc_final: 0.7229 (mmm) REVERT: K 175 LYS cc_start: 0.8185 (ptmt) cc_final: 0.7583 (ptmm) REVERT: K 178 LEU cc_start: 0.8648 (mp) cc_final: 0.8320 (mt) REVERT: K 179 GLN cc_start: 0.7869 (OUTLIER) cc_final: 0.7148 (mp10) REVERT: K 185 HIS cc_start: 0.7724 (t-90) cc_final: 0.6892 (t-170) REVERT: K 187 ARG cc_start: 0.7397 (ttm170) cc_final: 0.6790 (ttm170) REVERT: K 191 GLN cc_start: 0.7775 (mt0) cc_final: 0.7410 (mt0) REVERT: K 209 PHE cc_start: 0.7525 (t80) cc_final: 0.7322 (t80) REVERT: K 231 GLN cc_start: 0.6919 (OUTLIER) cc_final: 0.6679 (mt0) REVERT: K 237 PHE cc_start: 0.6480 (t80) cc_final: 0.6240 (t80) REVERT: K 242 MET cc_start: 0.7925 (tpp) cc_final: 0.7694 (tpp) REVERT: K 279 ASP cc_start: 0.7678 (p0) cc_final: 0.7264 (t0) REVERT: K 285 LYS cc_start: 0.8085 (tptt) cc_final: 0.7851 (tptm) REVERT: L 16 PHE cc_start: 0.7895 (t80) cc_final: 0.7411 (t80) REVERT: L 29 MET cc_start: 0.7832 (mtp) cc_final: 0.6549 (mtp) REVERT: L 55 LYS cc_start: 0.8193 (mtmm) cc_final: 0.7962 (mtmt) REVERT: L 60 LYS cc_start: 0.8706 (mmmt) cc_final: 0.8148 (mmmt) REVERT: L 62 TYR cc_start: 0.7745 (t80) cc_final: 0.7119 (t80) REVERT: L 96 GLU cc_start: 0.6902 (pp20) cc_final: 0.6702 (pp20) REVERT: L 117 LYS cc_start: 0.8206 (tmtt) cc_final: 0.7735 (tmtt) REVERT: L 118 ARG cc_start: 0.7411 (OUTLIER) cc_final: 0.7007 (ttm110) REVERT: L 122 LEU cc_start: 0.7478 (OUTLIER) cc_final: 0.7255 (mp) REVERT: L 131 ILE cc_start: 0.7445 (OUTLIER) cc_final: 0.6833 (pt) REVERT: L 137 GLN cc_start: 0.8668 (pm20) cc_final: 0.8177 (pm20) REVERT: L 146 ARG cc_start: 0.7738 (ptm-80) cc_final: 0.7094 (ptm-80) REVERT: L 156 LYS cc_start: 0.7906 (ttpp) cc_final: 0.7533 (ttmm) REVERT: L 157 MET cc_start: 0.8012 (tmm) cc_final: 0.7351 (ptp) REVERT: L 168 ILE cc_start: 0.8189 (mm) cc_final: 0.7961 (mt) REVERT: L 175 LYS cc_start: 0.8126 (ptmt) cc_final: 0.7585 (mtmm) REVERT: L 212 TYR cc_start: 0.7594 (m-10) cc_final: 0.7358 (m-10) REVERT: L 233 LYS cc_start: 0.7261 (OUTLIER) cc_final: 0.6795 (ptpp) REVERT: L 235 TYR cc_start: 0.7144 (t80) cc_final: 0.6459 (t80) REVERT: L 241 ASN cc_start: 0.8302 (t0) cc_final: 0.7894 (t0) REVERT: L 255 GLU cc_start: 0.7888 (mt-10) cc_final: 0.7546 (mt-10) REVERT: L 279 ASP cc_start: 0.7239 (p0) cc_final: 0.6243 (t0) REVERT: M 28 TYR cc_start: 0.7586 (m-10) cc_final: 0.6525 (m-10) REVERT: M 29 MET cc_start: 0.6882 (mtp) cc_final: 0.6468 (mtp) REVERT: M 55 LYS cc_start: 0.8177 (mtmt) cc_final: 0.7848 (mttp) REVERT: M 61 LYS cc_start: 0.8230 (tppt) cc_final: 0.7759 (tppt) REVERT: M 82 ILE cc_start: 0.7400 (OUTLIER) cc_final: 0.7068 (mm) REVERT: M 84 LEU cc_start: 0.7793 (mt) cc_final: 0.7452 (mt) REVERT: M 89 LYS cc_start: 0.8407 (mmmt) cc_final: 0.8113 (tptt) REVERT: M 95 ARG cc_start: 0.8144 (ptt180) cc_final: 0.7455 (ttp-110) REVERT: M 101 MET cc_start: 0.6495 (ppp) cc_final: 0.5887 (ppp) REVERT: M 105 LEU cc_start: 0.8190 (OUTLIER) cc_final: 0.7977 (pp) REVERT: M 114 ARG cc_start: 0.7764 (tpt170) cc_final: 0.7433 (tpt170) REVERT: M 118 ARG cc_start: 0.8047 (OUTLIER) cc_final: 0.7381 (ttp-170) REVERT: M 136 PHE cc_start: 0.7496 (t80) cc_final: 0.6951 (t80) REVERT: M 154 TRP cc_start: 0.7608 (t60) cc_final: 0.7194 (t60) REVERT: M 159 LEU cc_start: 0.7954 (tp) cc_final: 0.7660 (pp) REVERT: M 171 MET cc_start: 0.7329 (mmm) cc_final: 0.6854 (tmm) REVERT: M 178 LEU cc_start: 0.8474 (OUTLIER) cc_final: 0.8272 (mp) REVERT: M 179 GLN cc_start: 0.8218 (mt0) cc_final: 0.8011 (mt0) REVERT: M 208 THR cc_start: 0.7510 (OUTLIER) cc_final: 0.6513 (t) REVERT: M 212 TYR cc_start: 0.6899 (m-10) cc_final: 0.6320 (m-80) REVERT: M 215 LYS cc_start: 0.8455 (OUTLIER) cc_final: 0.8196 (pttt) REVERT: M 232 LYS cc_start: 0.8010 (tttp) cc_final: 0.7668 (tttp) REVERT: M 235 TYR cc_start: 0.7307 (t80) cc_final: 0.6694 (t80) REVERT: M 248 LEU cc_start: 0.8728 (OUTLIER) cc_final: 0.7983 (tp) REVERT: M 255 GLU cc_start: 0.6877 (mt-10) cc_final: 0.6557 (mt-10) REVERT: M 271 PHE cc_start: 0.7320 (t80) cc_final: 0.6811 (t80) REVERT: M 274 LYS cc_start: 0.8623 (mttt) cc_final: 0.8083 (mmmt) REVERT: M 275 LEU cc_start: 0.8867 (OUTLIER) cc_final: 0.8261 (mt) REVERT: M 280 LYS cc_start: 0.8057 (OUTLIER) cc_final: 0.7771 (mmtm) REVERT: M 285 LYS cc_start: 0.8830 (tptt) cc_final: 0.8460 (mmtt) REVERT: N 14 ARG cc_start: 0.7947 (mtm110) cc_final: 0.7542 (ptp-110) REVERT: N 29 MET cc_start: 0.7989 (mtp) cc_final: 0.7545 (mtp) REVERT: N 41 GLU cc_start: 0.6228 (OUTLIER) cc_final: 0.5894 (tp30) REVERT: N 89 LYS cc_start: 0.7580 (mmmt) cc_final: 0.7243 (mmmt) REVERT: N 212 TYR cc_start: 0.8035 (m-10) cc_final: 0.7767 (m-80) REVERT: N 213 LEU cc_start: 0.8765 (tt) cc_final: 0.8223 (tt) REVERT: N 237 PHE cc_start: 0.6250 (t80) cc_final: 0.5747 (t80) REVERT: N 242 MET cc_start: 0.6638 (tmm) cc_final: 0.6222 (tmm) REVERT: N 243 ARG cc_start: 0.7917 (mtp85) cc_final: 0.7492 (mmm-85) REVERT: N 271 PHE cc_start: 0.7288 (t80) cc_final: 0.6879 (t80) outliers start: 336 outliers final: 176 residues processed: 1532 average time/residue: 0.2474 time to fit residues: 584.5171 Evaluate side-chains 1513 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 227 poor density : 1286 time to evaluate : 1.337 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 57 THR Chi-restraints excluded: chain A residue 79 VAL Chi-restraints excluded: chain A residue 100 GLU Chi-restraints excluded: chain A residue 115 LEU Chi-restraints excluded: chain A residue 116 THR Chi-restraints excluded: chain A residue 123 ILE Chi-restraints excluded: chain A residue 155 LEU Chi-restraints excluded: chain A residue 208 THR Chi-restraints excluded: chain A residue 262 GLU Chi-restraints excluded: chain A residue 269 PHE Chi-restraints excluded: chain B residue 11 ARG Chi-restraints excluded: chain B residue 18 SER Chi-restraints excluded: chain B residue 39 GLU Chi-restraints excluded: chain B residue 59 ILE Chi-restraints excluded: chain B residue 81 HIS Chi-restraints excluded: chain B residue 96 GLU Chi-restraints excluded: chain B residue 100 GLU Chi-restraints excluded: chain B residue 105 LEU Chi-restraints excluded: chain B residue 123 ILE Chi-restraints excluded: chain B residue 140 VAL Chi-restraints excluded: chain B residue 147 VAL Chi-restraints excluded: chain B residue 184 LEU Chi-restraints excluded: chain B residue 189 SER Chi-restraints excluded: chain B residue 208 THR Chi-restraints excluded: chain B residue 217 LEU Chi-restraints excluded: chain B residue 233 LYS Chi-restraints excluded: chain B residue 248 LEU Chi-restraints excluded: chain B residue 258 ASP Chi-restraints excluded: chain B residue 262 GLU Chi-restraints excluded: chain B residue 289 GLU Chi-restraints excluded: chain C residue 11 ARG Chi-restraints excluded: chain C residue 18 SER Chi-restraints excluded: chain C residue 35 LEU Chi-restraints excluded: chain C residue 38 LEU Chi-restraints excluded: chain C residue 82 ILE Chi-restraints excluded: chain C residue 100 GLU Chi-restraints excluded: chain C residue 105 LEU Chi-restraints excluded: chain C residue 110 THR Chi-restraints excluded: chain C residue 121 GLU Chi-restraints excluded: chain C residue 159 LEU Chi-restraints excluded: chain C residue 194 LEU Chi-restraints excluded: chain C residue 208 THR Chi-restraints excluded: chain C residue 211 GLU Chi-restraints excluded: chain C residue 248 LEU Chi-restraints excluded: chain C residue 262 GLU Chi-restraints excluded: chain C residue 275 LEU Chi-restraints excluded: chain D residue 11 ARG Chi-restraints excluded: chain D residue 19 THR Chi-restraints excluded: chain D residue 25 ILE Chi-restraints excluded: chain D residue 29 MET Chi-restraints excluded: chain D residue 39 GLU Chi-restraints excluded: chain D residue 41 GLU Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain D residue 51 SER Chi-restraints excluded: chain D residue 101 MET Chi-restraints excluded: chain D residue 116 THR Chi-restraints excluded: chain D residue 208 THR Chi-restraints excluded: chain D residue 258 ASP Chi-restraints excluded: chain D residue 262 GLU Chi-restraints excluded: chain D residue 265 THR Chi-restraints excluded: chain D residue 275 LEU Chi-restraints excluded: chain D residue 295 THR Chi-restraints excluded: chain E residue 39 GLU Chi-restraints excluded: chain E residue 41 GLU Chi-restraints excluded: chain E residue 51 SER Chi-restraints excluded: chain E residue 53 VAL Chi-restraints excluded: chain E residue 82 ILE Chi-restraints excluded: chain E residue 100 GLU Chi-restraints excluded: chain E residue 105 LEU Chi-restraints excluded: chain E residue 107 LEU Chi-restraints excluded: chain E residue 121 GLU Chi-restraints excluded: chain E residue 123 ILE Chi-restraints excluded: chain E residue 140 VAL Chi-restraints excluded: chain E residue 148 LEU Chi-restraints excluded: chain E residue 183 GLN Chi-restraints excluded: chain E residue 189 SER Chi-restraints excluded: chain E residue 208 THR Chi-restraints excluded: chain E residue 217 LEU Chi-restraints excluded: chain E residue 233 LYS Chi-restraints excluded: chain E residue 258 ASP Chi-restraints excluded: chain E residue 262 GLU Chi-restraints excluded: chain E residue 265 THR Chi-restraints excluded: chain E residue 289 GLU Chi-restraints excluded: chain F residue 11 ARG Chi-restraints excluded: chain F residue 39 GLU Chi-restraints excluded: chain F residue 59 ILE Chi-restraints excluded: chain F residue 105 LEU Chi-restraints excluded: chain F residue 115 LEU Chi-restraints excluded: chain F residue 116 THR Chi-restraints excluded: chain F residue 123 ILE Chi-restraints excluded: chain F residue 147 VAL Chi-restraints excluded: chain F residue 155 LEU Chi-restraints excluded: chain F residue 208 THR Chi-restraints excluded: chain F residue 211 GLU Chi-restraints excluded: chain F residue 231 GLN Chi-restraints excluded: chain F residue 262 GLU Chi-restraints excluded: chain G residue 11 ARG Chi-restraints excluded: chain G residue 45 MET Chi-restraints excluded: chain G residue 46 MET Chi-restraints excluded: chain G residue 64 ASN Chi-restraints excluded: chain G residue 82 ILE Chi-restraints excluded: chain G residue 99 VAL Chi-restraints excluded: chain G residue 100 GLU Chi-restraints excluded: chain G residue 105 LEU Chi-restraints excluded: chain G residue 116 THR Chi-restraints excluded: chain G residue 121 GLU Chi-restraints excluded: chain G residue 131 ILE Chi-restraints excluded: chain G residue 132 ILE Chi-restraints excluded: chain G residue 178 LEU Chi-restraints excluded: chain G residue 184 LEU Chi-restraints excluded: chain G residue 208 THR Chi-restraints excluded: chain G residue 241 ASN Chi-restraints excluded: chain G residue 262 GLU Chi-restraints excluded: chain G residue 275 LEU Chi-restraints excluded: chain G residue 277 SER Chi-restraints excluded: chain G residue 289 GLU Chi-restraints excluded: chain G residue 300 ARG Chi-restraints excluded: chain H residue 11 ARG Chi-restraints excluded: chain H residue 39 GLU Chi-restraints excluded: chain H residue 81 HIS Chi-restraints excluded: chain H residue 84 LEU Chi-restraints excluded: chain H residue 105 LEU Chi-restraints excluded: chain H residue 107 LEU Chi-restraints excluded: chain H residue 134 ASP Chi-restraints excluded: chain H residue 147 VAL Chi-restraints excluded: chain H residue 248 LEU Chi-restraints excluded: chain H residue 262 GLU Chi-restraints excluded: chain H residue 277 SER Chi-restraints excluded: chain I residue 11 ARG Chi-restraints excluded: chain I residue 39 GLU Chi-restraints excluded: chain I residue 41 GLU Chi-restraints excluded: chain I residue 100 GLU Chi-restraints excluded: chain I residue 105 LEU Chi-restraints excluded: chain I residue 116 THR Chi-restraints excluded: chain I residue 121 GLU Chi-restraints excluded: chain I residue 122 LEU Chi-restraints excluded: chain I residue 133 ILE Chi-restraints excluded: chain I residue 162 THR Chi-restraints excluded: chain I residue 242 MET Chi-restraints excluded: chain I residue 258 ASP Chi-restraints excluded: chain I residue 262 GLU Chi-restraints excluded: chain I residue 298 MET Chi-restraints excluded: chain J residue 81 HIS Chi-restraints excluded: chain J residue 99 VAL Chi-restraints excluded: chain J residue 101 MET Chi-restraints excluded: chain J residue 105 LEU Chi-restraints excluded: chain J residue 116 THR Chi-restraints excluded: chain J residue 122 LEU Chi-restraints excluded: chain J residue 132 ILE Chi-restraints excluded: chain J residue 134 ASP Chi-restraints excluded: chain J residue 147 VAL Chi-restraints excluded: chain J residue 160 ASN Chi-restraints excluded: chain J residue 208 THR Chi-restraints excluded: chain J residue 234 LEU Chi-restraints excluded: chain J residue 262 GLU Chi-restraints excluded: chain J residue 269 PHE Chi-restraints excluded: chain J residue 273 SER Chi-restraints excluded: chain J residue 279 ASP Chi-restraints excluded: chain K residue 11 ARG Chi-restraints excluded: chain K residue 19 THR Chi-restraints excluded: chain K residue 82 ILE Chi-restraints excluded: chain K residue 105 LEU Chi-restraints excluded: chain K residue 116 THR Chi-restraints excluded: chain K residue 118 ARG Chi-restraints excluded: chain K residue 122 LEU Chi-restraints excluded: chain K residue 130 LEU Chi-restraints excluded: chain K residue 147 VAL Chi-restraints excluded: chain K residue 155 LEU Chi-restraints excluded: chain K residue 179 GLN Chi-restraints excluded: chain K residue 189 SER Chi-restraints excluded: chain K residue 208 THR Chi-restraints excluded: chain K residue 231 GLN Chi-restraints excluded: chain K residue 275 LEU Chi-restraints excluded: chain K residue 312 LEU Chi-restraints excluded: chain L residue 39 GLU Chi-restraints excluded: chain L residue 41 GLU Chi-restraints excluded: chain L residue 45 MET Chi-restraints excluded: chain L residue 100 GLU Chi-restraints excluded: chain L residue 105 LEU Chi-restraints excluded: chain L residue 116 THR Chi-restraints excluded: chain L residue 118 ARG Chi-restraints excluded: chain L residue 121 GLU Chi-restraints excluded: chain L residue 122 LEU Chi-restraints excluded: chain L residue 123 ILE Chi-restraints excluded: chain L residue 131 ILE Chi-restraints excluded: chain L residue 147 VAL Chi-restraints excluded: chain L residue 213 LEU Chi-restraints excluded: chain L residue 233 LYS Chi-restraints excluded: chain L residue 248 LEU Chi-restraints excluded: chain L residue 254 ILE Chi-restraints excluded: chain L residue 262 GLU Chi-restraints excluded: chain L residue 289 GLU Chi-restraints excluded: chain M residue 39 GLU Chi-restraints excluded: chain M residue 82 ILE Chi-restraints excluded: chain M residue 105 LEU Chi-restraints excluded: chain M residue 116 THR Chi-restraints excluded: chain M residue 118 ARG Chi-restraints excluded: chain M residue 131 ILE Chi-restraints excluded: chain M residue 155 LEU Chi-restraints excluded: chain M residue 178 LEU Chi-restraints excluded: chain M residue 208 THR Chi-restraints excluded: chain M residue 215 LYS Chi-restraints excluded: chain M residue 234 LEU Chi-restraints excluded: chain M residue 248 LEU Chi-restraints excluded: chain M residue 262 GLU Chi-restraints excluded: chain M residue 269 PHE Chi-restraints excluded: chain M residue 275 LEU Chi-restraints excluded: chain M residue 280 LYS Chi-restraints excluded: chain M residue 289 GLU Chi-restraints excluded: chain N residue 41 GLU Chi-restraints excluded: chain N residue 53 VAL Chi-restraints excluded: chain N residue 56 THR Chi-restraints excluded: chain N residue 59 ILE Chi-restraints excluded: chain N residue 82 ILE Chi-restraints excluded: chain N residue 100 GLU Chi-restraints excluded: chain N residue 105 LEU Chi-restraints excluded: chain N residue 147 VAL Chi-restraints excluded: chain N residue 158 ILE Chi-restraints excluded: chain N residue 185 HIS Chi-restraints excluded: chain N residue 195 ARG Chi-restraints excluded: chain N residue 208 THR Chi-restraints excluded: chain N residue 229 SER Chi-restraints excluded: chain N residue 248 LEU Chi-restraints excluded: chain N residue 262 GLU Chi-restraints excluded: chain N residue 265 THR Chi-restraints excluded: chain N residue 275 LEU Chi-restraints excluded: chain N residue 279 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 440 random chunks: chunk 411 optimal weight: 10.0000 chunk 50 optimal weight: 0.6980 chunk 341 optimal weight: 9.9990 chunk 75 optimal weight: 1.9990 chunk 424 optimal weight: 1.9990 chunk 108 optimal weight: 1.9990 chunk 349 optimal weight: 0.9990 chunk 232 optimal weight: 0.9980 chunk 181 optimal weight: 0.8980 chunk 220 optimal weight: 0.0040 chunk 269 optimal weight: 8.9990 overall best weight: 0.7194 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 81 HIS C 183 GLN C 222 GLN C 231 GLN D 81 HIS ** D 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 81 HIS ** F 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 261 HIS G 185 HIS ** H 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 183 GLN ** H 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 231 GLN K 179 GLN ** L 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 181 ASN N 200 GLN ** N 314 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4363 r_free = 0.4363 target = 0.172835 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 63)----------------| | r_work = 0.3941 r_free = 0.3941 target = 0.140031 restraints weight = 71046.311| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 42)----------------| | r_work = 0.4001 r_free = 0.4001 target = 0.144716 restraints weight = 38802.760| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 43)----------------| | r_work = 0.4042 r_free = 0.4042 target = 0.147961 restraints weight = 24826.814| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 25)----------------| | r_work = 0.4068 r_free = 0.4068 target = 0.150028 restraints weight = 17702.731| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 42)----------------| | r_work = 0.4088 r_free = 0.4088 target = 0.151557 restraints weight = 13912.438| |-----------------------------------------------------------------------------| r_work (final): 0.4081 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6613 moved from start: 0.4350 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.058 37270 Z= 0.151 Angle : 0.787 13.624 50798 Z= 0.391 Chirality : 0.046 0.289 5678 Planarity : 0.005 0.070 6232 Dihedral : 17.414 97.372 6264 Min Nonbonded Distance : 2.442 Molprobity Statistics. All-atom Clashscore : 13.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.12 % Favored : 92.88 % Rotamer: Outliers : 6.58 % Allowed : 31.48 % Favored : 61.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.17 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.84 (0.13), residues: 4326 helix: -0.39 (0.11), residues: 2282 sheet: -1.72 (0.27), residues: 476 loop : -2.20 (0.15), residues: 1568 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG C 8 TYR 0.041 0.002 TYR H 212 PHE 0.031 0.002 PHE M 169 TRP 0.011 0.001 TRP I 284 HIS 0.011 0.001 HIS G 185 Details of bonding type rmsd covalent geometry : bond 0.00344 (37268) covalent geometry : angle 0.78671 (50798) hydrogen bonds : bond 0.03516 ( 1481) hydrogen bonds : angle 4.13613 ( 4320) Misc. bond : bond 0.00059 ( 2) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8652 Ramachandran restraints generated. 4326 Oldfield, 0 Emsley, 4326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8652 Ramachandran restraints generated. 4326 Oldfield, 0 Emsley, 4326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1585 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 247 poor density : 1338 time to evaluate : 1.364 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 5 ARG cc_start: 0.7737 (mmm160) cc_final: 0.7359 (mmm160) REVERT: A 9 ILE cc_start: 0.6803 (mm) cc_final: 0.6551 (mp) REVERT: A 29 MET cc_start: 0.7737 (mtp) cc_final: 0.7391 (mtp) REVERT: A 60 LYS cc_start: 0.8240 (mmmt) cc_final: 0.7964 (mmmt) REVERT: A 89 LYS cc_start: 0.8129 (mmmt) cc_final: 0.7562 (mmmt) REVERT: A 117 LYS cc_start: 0.8477 (tmtt) cc_final: 0.8225 (tmtt) REVERT: A 129 LYS cc_start: 0.8022 (mmtt) cc_final: 0.7154 (mmtt) REVERT: A 136 PHE cc_start: 0.6854 (t80) cc_final: 0.6333 (m-80) REVERT: A 154 TRP cc_start: 0.8388 (t60) cc_final: 0.8136 (t60) REVERT: A 156 LYS cc_start: 0.8757 (ttpp) cc_final: 0.8489 (ttpp) REVERT: A 157 MET cc_start: 0.8123 (ttp) cc_final: 0.7840 (ttp) REVERT: A 185 HIS cc_start: 0.7308 (t70) cc_final: 0.6944 (t-170) REVERT: A 210 LEU cc_start: 0.7631 (mt) cc_final: 0.7202 (tt) REVERT: A 212 TYR cc_start: 0.7640 (m-10) cc_final: 0.7408 (m-10) REVERT: A 241 ASN cc_start: 0.7133 (t0) cc_final: 0.6655 (t0) REVERT: B 13 LYS cc_start: 0.8669 (tptt) cc_final: 0.8271 (tptt) REVERT: B 17 VAL cc_start: 0.7348 (m) cc_final: 0.6943 (p) REVERT: B 24 LYS cc_start: 0.8290 (tttt) cc_final: 0.7950 (ttpt) REVERT: B 28 TYR cc_start: 0.8070 (m-10) cc_final: 0.7511 (m-10) REVERT: B 31 ARG cc_start: 0.7762 (ttt90) cc_final: 0.7470 (ttt90) REVERT: B 41 GLU cc_start: 0.7542 (tp30) cc_final: 0.7333 (tp30) REVERT: B 81 HIS cc_start: 0.7759 (OUTLIER) cc_final: 0.7533 (t-90) REVERT: B 89 LYS cc_start: 0.8247 (mmmt) cc_final: 0.7994 (mmmt) REVERT: B 98 LEU cc_start: 0.6967 (tp) cc_final: 0.6006 (tp) REVERT: B 101 MET cc_start: 0.7121 (ptt) cc_final: 0.6678 (pmm) REVERT: B 111 ASP cc_start: 0.7979 (p0) cc_final: 0.7588 (p0) REVERT: B 117 LYS cc_start: 0.8732 (tmtt) cc_final: 0.8106 (tmtt) REVERT: B 121 GLU cc_start: 0.7991 (OUTLIER) cc_final: 0.7467 (mm-30) REVERT: B 123 ILE cc_start: 0.8929 (OUTLIER) cc_final: 0.8667 (tp) REVERT: B 129 LYS cc_start: 0.8384 (ttpp) cc_final: 0.7962 (ttpp) REVERT: B 131 ILE cc_start: 0.8468 (OUTLIER) cc_final: 0.8249 (tp) REVERT: B 135 GLU cc_start: 0.6863 (mm-30) cc_final: 0.6437 (mm-30) REVERT: B 137 GLN cc_start: 0.8079 (pm20) cc_final: 0.7781 (pm20) REVERT: B 151 VAL cc_start: 0.8517 (m) cc_final: 0.8252 (p) REVERT: B 157 MET cc_start: 0.7366 (ttp) cc_final: 0.6869 (ttp) REVERT: B 161 LYS cc_start: 0.7957 (mtmm) cc_final: 0.7150 (mtmm) REVERT: B 171 MET cc_start: 0.6681 (mmm) cc_final: 0.6364 (mmm) REVERT: B 179 GLN cc_start: 0.7977 (mp10) cc_final: 0.7626 (mp10) REVERT: B 185 HIS cc_start: 0.7609 (t70) cc_final: 0.7060 (t70) REVERT: B 210 LEU cc_start: 0.7691 (mt) cc_final: 0.7150 (mt) REVERT: B 215 LYS cc_start: 0.8507 (pttp) cc_final: 0.8221 (pttp) REVERT: B 241 ASN cc_start: 0.6388 (t0) cc_final: 0.6093 (t0) REVERT: B 248 LEU cc_start: 0.7297 (OUTLIER) cc_final: 0.6912 (tp) REVERT: B 258 ASP cc_start: 0.6954 (OUTLIER) cc_final: 0.6308 (m-30) REVERT: B 271 PHE cc_start: 0.7469 (t80) cc_final: 0.7094 (t80) REVERT: C 8 ARG cc_start: 0.7867 (mtp85) cc_final: 0.7608 (ptp-170) REVERT: C 11 ARG cc_start: 0.7251 (OUTLIER) cc_final: 0.7004 (tmm-80) REVERT: C 14 ARG cc_start: 0.6429 (mtm110) cc_final: 0.6171 (mtm110) REVERT: C 29 MET cc_start: 0.7235 (mtp) cc_final: 0.6909 (mtp) REVERT: C 33 ARG cc_start: 0.7753 (mtp-110) cc_final: 0.7323 (ptm160) REVERT: C 34 ASP cc_start: 0.7000 (m-30) cc_final: 0.6184 (m-30) REVERT: C 41 GLU cc_start: 0.7044 (OUTLIER) cc_final: 0.6740 (tt0) REVERT: C 44 CYS cc_start: 0.7338 (m) cc_final: 0.6995 (m) REVERT: C 60 LYS cc_start: 0.7666 (mmmt) cc_final: 0.7368 (ttmm) REVERT: C 61 LYS cc_start: 0.8403 (tppt) cc_final: 0.8059 (tppt) REVERT: C 77 ILE cc_start: 0.8334 (tp) cc_final: 0.8122 (tp) REVERT: C 98 LEU cc_start: 0.8278 (tp) cc_final: 0.7976 (tp) REVERT: C 117 LYS cc_start: 0.8555 (tmtt) cc_final: 0.8242 (tmtt) REVERT: C 122 LEU cc_start: 0.8646 (mt) cc_final: 0.8382 (mt) REVERT: C 134 ASP cc_start: 0.6779 (m-30) cc_final: 0.6330 (m-30) REVERT: C 135 GLU cc_start: 0.6970 (mm-30) cc_final: 0.6484 (mm-30) REVERT: C 191 GLN cc_start: 0.7963 (mp10) cc_final: 0.7611 (mp10) REVERT: C 194 LEU cc_start: 0.8316 (OUTLIER) cc_final: 0.7954 (tt) REVERT: C 211 GLU cc_start: 0.7256 (pp20) cc_final: 0.6908 (pp20) REVERT: C 235 TYR cc_start: 0.6219 (t80) cc_final: 0.5966 (t80) REVERT: C 241 ASN cc_start: 0.7461 (t0) cc_final: 0.7120 (t0) REVERT: C 251 GLN cc_start: 0.8275 (mm-40) cc_final: 0.7831 (mm110) REVERT: C 271 PHE cc_start: 0.7660 (t80) cc_final: 0.7390 (t80) REVERT: C 275 LEU cc_start: 0.7129 (OUTLIER) cc_final: 0.6635 (mt) REVERT: D 8 ARG cc_start: 0.7992 (OUTLIER) cc_final: 0.7596 (ptp-110) REVERT: D 29 MET cc_start: 0.6993 (OUTLIER) cc_final: 0.6550 (mmp) REVERT: D 31 ARG cc_start: 0.7445 (ttt90) cc_final: 0.7130 (ttp80) REVERT: D 33 ARG cc_start: 0.7915 (tmm-80) cc_final: 0.7451 (ttp80) REVERT: D 36 SER cc_start: 0.8616 (m) cc_final: 0.8334 (m) REVERT: D 37 ASP cc_start: 0.7285 (p0) cc_final: 0.7032 (p0) REVERT: D 60 LYS cc_start: 0.8118 (mmmt) cc_final: 0.7783 (mmtp) REVERT: D 61 LYS cc_start: 0.8479 (tppt) cc_final: 0.7662 (tppt) REVERT: D 62 TYR cc_start: 0.8924 (t80) cc_final: 0.8718 (t80) REVERT: D 64 ASN cc_start: 0.8689 (t0) cc_final: 0.8359 (t0) REVERT: D 87 ASN cc_start: 0.8336 (m110) cc_final: 0.7766 (m110) REVERT: D 95 ARG cc_start: 0.8249 (ptp-170) cc_final: 0.8039 (ptm-80) REVERT: D 96 GLU cc_start: 0.7905 (pp20) cc_final: 0.7431 (tm-30) REVERT: D 111 ASP cc_start: 0.5539 (m-30) cc_final: 0.4877 (m-30) REVERT: D 114 ARG cc_start: 0.7449 (ptp-170) cc_final: 0.6696 (ptp-170) REVERT: D 159 LEU cc_start: 0.8332 (tp) cc_final: 0.8083 (tt) REVERT: D 173 TYR cc_start: 0.8162 (p90) cc_final: 0.7750 (p90) REVERT: D 191 GLN cc_start: 0.7392 (mp10) cc_final: 0.6751 (mp10) REVERT: D 213 LEU cc_start: 0.7850 (OUTLIER) cc_final: 0.7583 (tt) REVERT: D 234 LEU cc_start: 0.6698 (tt) cc_final: 0.6198 (mp) REVERT: D 258 ASP cc_start: 0.6825 (OUTLIER) cc_final: 0.6397 (m-30) REVERT: D 261 HIS cc_start: 0.6405 (m90) cc_final: 0.5990 (m-70) REVERT: D 265 THR cc_start: 0.6843 (OUTLIER) cc_final: 0.6403 (p) REVERT: D 271 PHE cc_start: 0.7886 (t80) cc_final: 0.7556 (t80) REVERT: D 275 LEU cc_start: 0.7719 (mt) cc_final: 0.7503 (tt) REVERT: D 279 ASP cc_start: 0.5792 (t0) cc_final: 0.5461 (t0) REVERT: D 296 GLU cc_start: 0.6975 (OUTLIER) cc_final: 0.6666 (tm-30) REVERT: D 308 TRP cc_start: 0.7690 (m100) cc_final: 0.7405 (m100) REVERT: E 31 ARG cc_start: 0.8426 (ttt90) cc_final: 0.8200 (mtp85) REVERT: E 59 ILE cc_start: 0.8105 (mt) cc_final: 0.7801 (mm) REVERT: E 61 LYS cc_start: 0.8279 (tppt) cc_final: 0.7968 (tppt) REVERT: E 89 LYS cc_start: 0.7811 (mmmm) cc_final: 0.7579 (mmmm) REVERT: E 109 GLU cc_start: 0.6375 (pm20) cc_final: 0.5901 (pm20) REVERT: E 118 ARG cc_start: 0.7940 (ttm170) cc_final: 0.7631 (ttm-80) REVERT: E 129 LYS cc_start: 0.8369 (mmtt) cc_final: 0.8047 (mmtt) REVERT: E 137 GLN cc_start: 0.8186 (pm20) cc_final: 0.7901 (pm20) REVERT: E 146 ARG cc_start: 0.7565 (ptm160) cc_final: 0.7048 (ttt90) REVERT: E 156 LYS cc_start: 0.8173 (ttpp) cc_final: 0.7403 (ttpp) REVERT: E 157 MET cc_start: 0.8043 (ttp) cc_final: 0.7769 (ttp) REVERT: E 160 ASN cc_start: 0.7631 (m-40) cc_final: 0.7100 (m-40) REVERT: E 161 LYS cc_start: 0.8442 (mtmm) cc_final: 0.8205 (mtmm) REVERT: E 175 LYS cc_start: 0.8463 (ptmt) cc_final: 0.7842 (ttpp) REVERT: E 176 VAL cc_start: 0.8374 (m) cc_final: 0.7937 (p) REVERT: E 195 ARG cc_start: 0.6840 (mtp-110) cc_final: 0.6633 (mtp180) REVERT: E 210 LEU cc_start: 0.8258 (mt) cc_final: 0.7759 (mt) REVERT: E 211 GLU cc_start: 0.7584 (OUTLIER) cc_final: 0.6588 (pp20) REVERT: E 212 TYR cc_start: 0.7583 (m-10) cc_final: 0.7060 (m-80) REVERT: E 217 LEU cc_start: 0.7960 (OUTLIER) cc_final: 0.7579 (mp) REVERT: E 233 LYS cc_start: 0.7404 (OUTLIER) cc_final: 0.7066 (pttm) REVERT: E 251 GLN cc_start: 0.8834 (mm-40) cc_final: 0.8633 (mm-40) REVERT: E 255 GLU cc_start: 0.7406 (mt-10) cc_final: 0.6628 (tt0) REVERT: E 266 GLU cc_start: 0.6837 (tp30) cc_final: 0.6469 (tp30) REVERT: E 271 PHE cc_start: 0.7785 (t80) cc_final: 0.7549 (t80) REVERT: E 277 SER cc_start: 0.7496 (p) cc_final: 0.7112 (t) REVERT: E 282 ASN cc_start: 0.7473 (p0) cc_final: 0.7161 (p0) REVERT: F 13 LYS cc_start: 0.8770 (tptt) cc_final: 0.8253 (tptm) REVERT: F 23 ARG cc_start: 0.8154 (mtm110) cc_final: 0.7715 (mtm-85) REVERT: F 26 LEU cc_start: 0.7747 (mt) cc_final: 0.7369 (pp) REVERT: F 32 CYS cc_start: 0.8461 (m) cc_final: 0.7437 (m) REVERT: F 45 MET cc_start: 0.7562 (ttm) cc_final: 0.6774 (ptp) REVERT: F 89 LYS cc_start: 0.7450 (mmmt) cc_final: 0.7169 (mmmt) REVERT: F 115 LEU cc_start: 0.7029 (OUTLIER) cc_final: 0.6387 (pp) REVERT: F 116 THR cc_start: 0.7932 (OUTLIER) cc_final: 0.7717 (p) REVERT: F 118 ARG cc_start: 0.7726 (mtm110) cc_final: 0.7158 (mtm110) REVERT: F 146 ARG cc_start: 0.7136 (ptm160) cc_final: 0.6505 (ptm160) REVERT: F 150 GLN cc_start: 0.7420 (mm-40) cc_final: 0.6748 (mm110) REVERT: F 153 ASN cc_start: 0.8323 (m-40) cc_final: 0.7791 (m110) REVERT: F 155 LEU cc_start: 0.8654 (OUTLIER) cc_final: 0.8342 (mt) REVERT: F 156 LYS cc_start: 0.8219 (ttpp) cc_final: 0.7757 (tttp) REVERT: F 165 PRO cc_start: 0.8675 (Cg_endo) cc_final: 0.8453 (Cg_exo) REVERT: F 171 MET cc_start: 0.7146 (mmm) cc_final: 0.6413 (mmm) REVERT: F 175 LYS cc_start: 0.8049 (ptmt) cc_final: 0.7234 (ptpp) REVERT: F 179 GLN cc_start: 0.8261 (mt0) cc_final: 0.7643 (mt0) REVERT: F 191 GLN cc_start: 0.6359 (mp10) cc_final: 0.5930 (mp-120) REVERT: F 255 GLU cc_start: 0.8141 (tt0) cc_final: 0.7591 (tt0) REVERT: F 269 PHE cc_start: 0.7072 (t80) cc_final: 0.6579 (t80) REVERT: F 271 PHE cc_start: 0.7626 (t80) cc_final: 0.7248 (t80) REVERT: G 11 ARG cc_start: 0.7770 (tmm-80) cc_final: 0.7192 (tmm-80) REVERT: G 29 MET cc_start: 0.6860 (mtp) cc_final: 0.5980 (mtp) REVERT: G 60 LYS cc_start: 0.8163 (mmmt) cc_final: 0.7633 (tptp) REVERT: G 61 LYS cc_start: 0.8165 (tppt) cc_final: 0.7263 (tppt) REVERT: G 95 ARG cc_start: 0.8076 (ptt180) cc_final: 0.7791 (mtm110) REVERT: G 121 GLU cc_start: 0.5694 (OUTLIER) cc_final: 0.5245 (pp20) REVERT: G 141 GLU cc_start: 0.6804 (tp30) cc_final: 0.6411 (tp30) REVERT: G 171 MET cc_start: 0.7037 (mmm) cc_final: 0.6587 (mmm) REVERT: G 184 LEU cc_start: 0.6334 (OUTLIER) cc_final: 0.5930 (tp) REVERT: G 206 PHE cc_start: 0.6667 (p90) cc_final: 0.6455 (p90) REVERT: G 210 LEU cc_start: 0.8059 (mt) cc_final: 0.6503 (tt) REVERT: G 211 GLU cc_start: 0.8132 (pt0) cc_final: 0.7718 (tm-30) REVERT: G 214 ASP cc_start: 0.7586 (m-30) cc_final: 0.7109 (m-30) REVERT: G 241 ASN cc_start: 0.6752 (OUTLIER) cc_final: 0.6198 (p0) REVERT: G 255 GLU cc_start: 0.7830 (mt-10) cc_final: 0.6690 (mt-10) REVERT: G 275 LEU cc_start: 0.7586 (OUTLIER) cc_final: 0.7374 (tp) REVERT: H 11 ARG cc_start: 0.7835 (OUTLIER) cc_final: 0.7268 (tmm-80) REVERT: H 46 MET cc_start: 0.4129 (pmm) cc_final: 0.3784 (pmm) REVERT: H 60 LYS cc_start: 0.8649 (mmmt) cc_final: 0.7897 (mmmm) REVERT: H 101 MET cc_start: 0.4733 (ppp) cc_final: 0.4232 (ppp) REVERT: H 117 LYS cc_start: 0.8547 (tmtt) cc_final: 0.8187 (tmtt) REVERT: H 118 ARG cc_start: 0.7777 (ttm170) cc_final: 0.6829 (ttm170) REVERT: H 121 GLU cc_start: 0.6135 (pp20) cc_final: 0.5463 (pp20) REVERT: H 128 VAL cc_start: 0.7258 (t) cc_final: 0.6353 (m) REVERT: H 153 ASN cc_start: 0.8333 (m-40) cc_final: 0.7865 (m-40) REVERT: H 154 TRP cc_start: 0.8010 (t-100) cc_final: 0.7719 (t-100) REVERT: H 156 LYS cc_start: 0.8393 (mmmm) cc_final: 0.8184 (mmmm) REVERT: H 248 LEU cc_start: 0.7032 (OUTLIER) cc_final: 0.6546 (mp) REVERT: I 11 ARG cc_start: 0.7440 (OUTLIER) cc_final: 0.6965 (ttp80) REVERT: I 46 MET cc_start: 0.5580 (tpt) cc_final: 0.5299 (tpt) REVERT: I 61 LYS cc_start: 0.8181 (tppt) cc_final: 0.7658 (tppt) REVERT: I 95 ARG cc_start: 0.7903 (ttp-110) cc_final: 0.6483 (ptm160) REVERT: I 101 MET cc_start: 0.6665 (ppp) cc_final: 0.5832 (ppp) REVERT: I 122 LEU cc_start: 0.7157 (OUTLIER) cc_final: 0.6791 (tt) REVERT: I 132 ILE cc_start: 0.7638 (mm) cc_final: 0.7182 (tp) REVERT: I 135 GLU cc_start: 0.5618 (mm-30) cc_final: 0.5033 (mm-30) REVERT: I 156 LYS cc_start: 0.8528 (ttpp) cc_final: 0.8244 (ttpp) REVERT: I 157 MET cc_start: 0.7346 (ttp) cc_final: 0.6969 (ttp) REVERT: I 161 LYS cc_start: 0.8361 (mtmm) cc_final: 0.7797 (ttmm) REVERT: I 171 MET cc_start: 0.7518 (mmm) cc_final: 0.7179 (mmm) REVERT: I 195 ARG cc_start: 0.6777 (ptm160) cc_final: 0.6546 (mtm-85) REVERT: I 212 TYR cc_start: 0.6874 (m-10) cc_final: 0.6589 (m-10) REVERT: I 247 ASN cc_start: 0.7573 (t0) cc_final: 0.7349 (t0) REVERT: I 258 ASP cc_start: 0.6648 (OUTLIER) cc_final: 0.6320 (m-30) REVERT: I 271 PHE cc_start: 0.7519 (t80) cc_final: 0.6789 (t80) REVERT: I 300 ARG cc_start: 0.6846 (ttp80) cc_final: 0.6472 (ttp80) REVERT: J 29 MET cc_start: 0.7571 (mtp) cc_final: 0.7089 (mtp) REVERT: J 30 ASP cc_start: 0.7614 (m-30) cc_final: 0.7410 (m-30) REVERT: J 60 LYS cc_start: 0.8142 (mmmt) cc_final: 0.7721 (mmmm) REVERT: J 83 GLU cc_start: 0.6529 (pm20) cc_final: 0.6263 (pm20) REVERT: J 84 LEU cc_start: 0.8609 (tp) cc_final: 0.8218 (tp) REVERT: J 86 ASP cc_start: 0.7035 (t0) cc_final: 0.6790 (t0) REVERT: J 89 LYS cc_start: 0.8342 (mmmt) cc_final: 0.7788 (ttmm) REVERT: J 100 GLU cc_start: 0.7805 (tm-30) cc_final: 0.7567 (tm-30) REVERT: J 105 LEU cc_start: 0.7614 (OUTLIER) cc_final: 0.7062 (tp) REVERT: J 117 LYS cc_start: 0.8514 (tmtt) cc_final: 0.8124 (tmtt) REVERT: J 118 ARG cc_start: 0.7774 (ttm170) cc_final: 0.6976 (ttm170) REVERT: J 119 LEU cc_start: 0.8794 (tp) cc_final: 0.8486 (tt) REVERT: J 122 LEU cc_start: 0.8637 (OUTLIER) cc_final: 0.8229 (mp) REVERT: J 132 ILE cc_start: 0.8418 (OUTLIER) cc_final: 0.8167 (mm) REVERT: J 134 ASP cc_start: 0.6843 (OUTLIER) cc_final: 0.6642 (t0) REVERT: J 151 VAL cc_start: 0.8865 (OUTLIER) cc_final: 0.8540 (t) REVERT: J 156 LYS cc_start: 0.8268 (ttpp) cc_final: 0.7385 (ttmm) REVERT: J 157 MET cc_start: 0.7430 (ttp) cc_final: 0.6864 (ttp) REVERT: J 158 ILE cc_start: 0.8244 (tp) cc_final: 0.7966 (tt) REVERT: J 160 ASN cc_start: 0.8037 (m-40) cc_final: 0.7674 (m110) REVERT: J 161 LYS cc_start: 0.8489 (mtmm) cc_final: 0.7771 (mtmm) REVERT: J 175 LYS cc_start: 0.8355 (ptmt) cc_final: 0.7897 (ptmt) REVERT: J 181 ASN cc_start: 0.8243 (t0) cc_final: 0.7916 (t0) REVERT: J 184 LEU cc_start: 0.8339 (mt) cc_final: 0.7609 (mm) REVERT: J 187 ARG cc_start: 0.7403 (mtt90) cc_final: 0.7002 (mtt90) REVERT: J 193 GLU cc_start: 0.6892 (tp30) cc_final: 0.6496 (tp30) REVERT: J 207 LYS cc_start: 0.9001 (mmtm) cc_final: 0.8140 (mmtm) REVERT: J 232 LYS cc_start: 0.8486 (mmtm) cc_final: 0.8091 (mmtm) REVERT: J 233 LYS cc_start: 0.7944 (ptpt) cc_final: 0.7463 (ttpp) REVERT: J 255 GLU cc_start: 0.7265 (mt-10) cc_final: 0.6797 (mt-10) REVERT: J 271 PHE cc_start: 0.7217 (t80) cc_final: 0.6786 (t80) REVERT: J 274 LYS cc_start: 0.8644 (mttt) cc_final: 0.8027 (mtmm) REVERT: J 285 LYS cc_start: 0.7584 (ttpp) cc_final: 0.7112 (ttpp) REVERT: K 16 PHE cc_start: 0.7514 (t80) cc_final: 0.7208 (t80) REVERT: K 22 VAL cc_start: 0.8098 (t) cc_final: 0.7875 (p) REVERT: K 26 LEU cc_start: 0.8815 (mt) cc_final: 0.8380 (mt) REVERT: K 29 MET cc_start: 0.7017 (mtp) cc_final: 0.6260 (mtp) REVERT: K 30 ASP cc_start: 0.7640 (m-30) cc_final: 0.7383 (m-30) REVERT: K 39 GLU cc_start: 0.6215 (mm-30) cc_final: 0.5965 (mm-30) REVERT: K 60 LYS cc_start: 0.8180 (mmmt) cc_final: 0.7767 (mmmt) REVERT: K 62 TYR cc_start: 0.8315 (t80) cc_final: 0.7701 (t80) REVERT: K 89 LYS cc_start: 0.8367 (mmmt) cc_final: 0.8095 (mmtm) REVERT: K 96 GLU cc_start: 0.8093 (pp20) cc_final: 0.7839 (pp20) REVERT: K 98 LEU cc_start: 0.8260 (tp) cc_final: 0.7826 (tt) REVERT: K 105 LEU cc_start: 0.7845 (OUTLIER) cc_final: 0.7582 (tp) REVERT: K 117 LYS cc_start: 0.8326 (tmtt) cc_final: 0.8045 (tmtt) REVERT: K 118 ARG cc_start: 0.7782 (OUTLIER) cc_final: 0.6876 (ttm170) REVERT: K 122 LEU cc_start: 0.9037 (OUTLIER) cc_final: 0.8566 (tt) REVERT: K 135 GLU cc_start: 0.6429 (mm-30) cc_final: 0.5715 (mm-30) REVERT: K 150 GLN cc_start: 0.8230 (mp10) cc_final: 0.7980 (mp10) REVERT: K 156 LYS cc_start: 0.8021 (tttp) cc_final: 0.7748 (tttt) REVERT: K 157 MET cc_start: 0.7616 (ttp) cc_final: 0.7318 (ttp) REVERT: K 161 LYS cc_start: 0.9047 (tppp) cc_final: 0.8500 (ttmm) REVERT: K 171 MET cc_start: 0.7563 (mmm) cc_final: 0.7216 (mmm) REVERT: K 173 TYR cc_start: 0.8493 (p90) cc_final: 0.8291 (p90) REVERT: K 175 LYS cc_start: 0.8143 (ptmt) cc_final: 0.7425 (ptmm) REVERT: K 187 ARG cc_start: 0.7426 (ttm170) cc_final: 0.7210 (ttm170) REVERT: K 243 ARG cc_start: 0.7887 (ttm-80) cc_final: 0.7306 (ttm110) REVERT: K 279 ASP cc_start: 0.7766 (p0) cc_final: 0.7342 (t0) REVERT: K 285 LYS cc_start: 0.8127 (tptt) cc_final: 0.7884 (tptm) REVERT: L 29 MET cc_start: 0.7822 (mtp) cc_final: 0.6453 (mtp) REVERT: L 41 GLU cc_start: 0.7557 (OUTLIER) cc_final: 0.7335 (mt-10) REVERT: L 55 LYS cc_start: 0.8110 (mtmm) cc_final: 0.7846 (mtmt) REVERT: L 60 LYS cc_start: 0.8609 (mmmt) cc_final: 0.7913 (mmmt) REVERT: L 62 TYR cc_start: 0.7759 (t80) cc_final: 0.7048 (t80) REVERT: L 89 LYS cc_start: 0.7116 (mmmt) cc_final: 0.6882 (mmmt) REVERT: L 118 ARG cc_start: 0.7383 (OUTLIER) cc_final: 0.7092 (ttm110) REVERT: L 131 ILE cc_start: 0.7538 (OUTLIER) cc_final: 0.7000 (pt) REVERT: L 146 ARG cc_start: 0.7907 (ptm-80) cc_final: 0.7372 (ptm-80) REVERT: L 156 LYS cc_start: 0.7880 (ttpp) cc_final: 0.7418 (ttmm) REVERT: L 168 ILE cc_start: 0.8213 (mm) cc_final: 0.8010 (mt) REVERT: L 175 LYS cc_start: 0.8102 (ptmt) cc_final: 0.7647 (ptpp) REVERT: L 212 TYR cc_start: 0.7716 (m-10) cc_final: 0.7411 (m-10) REVERT: L 233 LYS cc_start: 0.7256 (OUTLIER) cc_final: 0.6767 (ptpp) REVERT: L 235 TYR cc_start: 0.7101 (t80) cc_final: 0.6280 (t80) REVERT: L 241 ASN cc_start: 0.8246 (t0) cc_final: 0.7696 (t0) REVERT: L 255 GLU cc_start: 0.7879 (mt-10) cc_final: 0.7597 (mt-10) REVERT: L 279 ASP cc_start: 0.7474 (p0) cc_final: 0.6012 (t0) REVERT: M 28 TYR cc_start: 0.7796 (m-10) cc_final: 0.7053 (m-10) REVERT: M 55 LYS cc_start: 0.8171 (mtmt) cc_final: 0.7946 (mttp) REVERT: M 60 LYS cc_start: 0.8598 (mmmt) cc_final: 0.8065 (mmmt) REVERT: M 61 LYS cc_start: 0.8261 (tppt) cc_final: 0.7760 (tppt) REVERT: M 84 LEU cc_start: 0.7720 (mt) cc_final: 0.7364 (mt) REVERT: M 89 LYS cc_start: 0.8397 (mmmt) cc_final: 0.8187 (mmmt) REVERT: M 95 ARG cc_start: 0.8072 (ptt180) cc_final: 0.7868 (ptt180) REVERT: M 101 MET cc_start: 0.6498 (ppp) cc_final: 0.5830 (ppp) REVERT: M 114 ARG cc_start: 0.7789 (tpt170) cc_final: 0.7412 (tpt170) REVERT: M 118 ARG cc_start: 0.8023 (OUTLIER) cc_final: 0.7324 (ttp-170) REVERT: M 121 GLU cc_start: 0.8034 (pp20) cc_final: 0.7021 (tm-30) REVERT: M 133 ILE cc_start: 0.8607 (OUTLIER) cc_final: 0.7738 (mp) REVERT: M 136 PHE cc_start: 0.7490 (t80) cc_final: 0.6927 (t80) REVERT: M 150 GLN cc_start: 0.8315 (mp10) cc_final: 0.8086 (mp10) REVERT: M 154 TRP cc_start: 0.7547 (t60) cc_final: 0.7116 (t60) REVERT: M 159 LEU cc_start: 0.7875 (tp) cc_final: 0.7611 (pp) REVERT: M 171 MET cc_start: 0.7506 (mmm) cc_final: 0.7045 (mmm) REVERT: M 178 LEU cc_start: 0.8524 (OUTLIER) cc_final: 0.8248 (mp) REVERT: M 179 GLN cc_start: 0.8212 (mt0) cc_final: 0.7979 (mt0) REVERT: M 192 VAL cc_start: 0.7400 (m) cc_final: 0.6970 (m) REVERT: M 195 ARG cc_start: 0.7543 (ptm160) cc_final: 0.7337 (ptm160) REVERT: M 211 GLU cc_start: 0.7754 (pp20) cc_final: 0.7110 (pp20) REVERT: M 212 TYR cc_start: 0.7024 (m-10) cc_final: 0.6739 (m-80) REVERT: M 215 LYS cc_start: 0.8538 (OUTLIER) cc_final: 0.8288 (pttp) REVERT: M 235 TYR cc_start: 0.7393 (t80) cc_final: 0.6722 (t80) REVERT: M 245 LEU cc_start: 0.8260 (tt) cc_final: 0.7817 (pp) REVERT: M 248 LEU cc_start: 0.8760 (OUTLIER) cc_final: 0.8148 (tp) REVERT: M 255 GLU cc_start: 0.6654 (mt-10) cc_final: 0.6293 (mt-10) REVERT: M 271 PHE cc_start: 0.7326 (t80) cc_final: 0.6772 (t80) REVERT: M 274 LYS cc_start: 0.8688 (mttt) cc_final: 0.8116 (mmmt) REVERT: M 275 LEU cc_start: 0.8807 (OUTLIER) cc_final: 0.8278 (mt) REVERT: M 280 LYS cc_start: 0.8099 (mmmm) cc_final: 0.7852 (mmtm) REVERT: M 285 LYS cc_start: 0.8853 (tptt) cc_final: 0.8510 (mptt) REVERT: N 14 ARG cc_start: 0.7932 (mtm110) cc_final: 0.7662 (ptp-110) REVERT: N 29 MET cc_start: 0.7904 (mtp) cc_final: 0.7378 (mtp) REVERT: N 41 GLU cc_start: 0.6228 (OUTLIER) cc_final: 0.5808 (tp30) REVERT: N 60 LYS cc_start: 0.7665 (mmmt) cc_final: 0.7395 (mmmt) REVERT: N 61 LYS cc_start: 0.8207 (mmtt) cc_final: 0.7983 (mmtt) REVERT: N 89 LYS cc_start: 0.7611 (mmmt) cc_final: 0.7291 (mmmt) REVERT: N 237 PHE cc_start: 0.6279 (t80) cc_final: 0.5769 (t80) REVERT: N 242 MET cc_start: 0.6595 (tmm) cc_final: 0.6159 (tmm) REVERT: N 243 ARG cc_start: 0.7901 (mtp85) cc_final: 0.7461 (mmm-85) REVERT: N 248 LEU cc_start: 0.8581 (OUTLIER) cc_final: 0.8375 (tp) REVERT: N 271 PHE cc_start: 0.7259 (t80) cc_final: 0.6878 (t80) outliers start: 247 outliers final: 135 residues processed: 1475 average time/residue: 0.2499 time to fit residues: 567.0521 Evaluate side-chains 1491 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 186 poor density : 1305 time to evaluate : 1.294 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 31 ARG Chi-restraints excluded: chain A residue 57 THR Chi-restraints excluded: chain A residue 79 VAL Chi-restraints excluded: chain A residue 100 GLU Chi-restraints excluded: chain A residue 155 LEU Chi-restraints excluded: chain A residue 262 GLU Chi-restraints excluded: chain B residue 39 GLU Chi-restraints excluded: chain B residue 81 HIS Chi-restraints excluded: chain B residue 96 GLU Chi-restraints excluded: chain B residue 105 LEU Chi-restraints excluded: chain B residue 121 GLU Chi-restraints excluded: chain B residue 123 ILE Chi-restraints excluded: chain B residue 131 ILE Chi-restraints excluded: chain B residue 184 LEU Chi-restraints excluded: chain B residue 217 LEU Chi-restraints excluded: chain B residue 233 LYS Chi-restraints excluded: chain B residue 248 LEU Chi-restraints excluded: chain B residue 258 ASP Chi-restraints excluded: chain B residue 262 GLU Chi-restraints excluded: chain B residue 289 GLU Chi-restraints excluded: chain B residue 297 ASP Chi-restraints excluded: chain C residue 11 ARG Chi-restraints excluded: chain C residue 35 LEU Chi-restraints excluded: chain C residue 41 GLU Chi-restraints excluded: chain C residue 82 ILE Chi-restraints excluded: chain C residue 100 GLU Chi-restraints excluded: chain C residue 110 THR Chi-restraints excluded: chain C residue 121 GLU Chi-restraints excluded: chain C residue 159 LEU Chi-restraints excluded: chain C residue 177 VAL Chi-restraints excluded: chain C residue 194 LEU Chi-restraints excluded: chain C residue 208 THR Chi-restraints excluded: chain C residue 262 GLU Chi-restraints excluded: chain C residue 275 LEU Chi-restraints excluded: chain D residue 8 ARG Chi-restraints excluded: chain D residue 19 THR Chi-restraints excluded: chain D residue 29 MET Chi-restraints excluded: chain D residue 35 LEU Chi-restraints excluded: chain D residue 39 GLU Chi-restraints excluded: chain D residue 41 GLU Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain D residue 101 MET Chi-restraints excluded: chain D residue 116 THR Chi-restraints excluded: chain D residue 131 ILE Chi-restraints excluded: chain D residue 155 LEU Chi-restraints excluded: chain D residue 208 THR Chi-restraints excluded: chain D residue 213 LEU Chi-restraints excluded: chain D residue 258 ASP Chi-restraints excluded: chain D residue 262 GLU Chi-restraints excluded: chain D residue 265 THR Chi-restraints excluded: chain D residue 286 ASN Chi-restraints excluded: chain D residue 296 GLU Chi-restraints excluded: chain E residue 39 GLU Chi-restraints excluded: chain E residue 41 GLU Chi-restraints excluded: chain E residue 53 VAL Chi-restraints excluded: chain E residue 82 ILE Chi-restraints excluded: chain E residue 105 LEU Chi-restraints excluded: chain E residue 116 THR Chi-restraints excluded: chain E residue 121 GLU Chi-restraints excluded: chain E residue 123 ILE Chi-restraints excluded: chain E residue 148 LEU Chi-restraints excluded: chain E residue 189 SER Chi-restraints excluded: chain E residue 208 THR Chi-restraints excluded: chain E residue 211 GLU Chi-restraints excluded: chain E residue 217 LEU Chi-restraints excluded: chain E residue 233 LYS Chi-restraints excluded: chain E residue 258 ASP Chi-restraints excluded: chain E residue 275 LEU Chi-restraints excluded: chain E residue 294 VAL Chi-restraints excluded: chain E residue 311 TYR Chi-restraints excluded: chain F residue 39 GLU Chi-restraints excluded: chain F residue 40 SER Chi-restraints excluded: chain F residue 59 ILE Chi-restraints excluded: chain F residue 81 HIS Chi-restraints excluded: chain F residue 91 VAL Chi-restraints excluded: chain F residue 105 LEU Chi-restraints excluded: chain F residue 115 LEU Chi-restraints excluded: chain F residue 116 THR Chi-restraints excluded: chain F residue 123 ILE Chi-restraints excluded: chain F residue 155 LEU Chi-restraints excluded: chain F residue 208 THR Chi-restraints excluded: chain F residue 262 GLU Chi-restraints excluded: chain F residue 265 THR Chi-restraints excluded: chain G residue 82 ILE Chi-restraints excluded: chain G residue 92 ASP Chi-restraints excluded: chain G residue 99 VAL Chi-restraints excluded: chain G residue 105 LEU Chi-restraints excluded: chain G residue 121 GLU Chi-restraints excluded: chain G residue 132 ILE Chi-restraints excluded: chain G residue 137 GLN Chi-restraints excluded: chain G residue 184 LEU Chi-restraints excluded: chain G residue 208 THR Chi-restraints excluded: chain G residue 241 ASN Chi-restraints excluded: chain G residue 262 GLU Chi-restraints excluded: chain G residue 275 LEU Chi-restraints excluded: chain G residue 289 GLU Chi-restraints excluded: chain H residue 11 ARG Chi-restraints excluded: chain H residue 39 GLU Chi-restraints excluded: chain H residue 81 HIS Chi-restraints excluded: chain H residue 84 LEU Chi-restraints excluded: chain H residue 134 ASP Chi-restraints excluded: chain H residue 205 VAL Chi-restraints excluded: chain H residue 248 LEU Chi-restraints excluded: chain H residue 262 GLU Chi-restraints excluded: chain H residue 270 VAL Chi-restraints excluded: chain H residue 277 SER Chi-restraints excluded: chain I residue 11 ARG Chi-restraints excluded: chain I residue 39 GLU Chi-restraints excluded: chain I residue 41 GLU Chi-restraints excluded: chain I residue 100 GLU Chi-restraints excluded: chain I residue 105 LEU Chi-restraints excluded: chain I residue 122 LEU Chi-restraints excluded: chain I residue 133 ILE Chi-restraints excluded: chain I residue 245 LEU Chi-restraints excluded: chain I residue 258 ASP Chi-restraints excluded: chain I residue 262 GLU Chi-restraints excluded: chain J residue 81 HIS Chi-restraints excluded: chain J residue 99 VAL Chi-restraints excluded: chain J residue 105 LEU Chi-restraints excluded: chain J residue 116 THR Chi-restraints excluded: chain J residue 122 LEU Chi-restraints excluded: chain J residue 132 ILE Chi-restraints excluded: chain J residue 134 ASP Chi-restraints excluded: chain J residue 151 VAL Chi-restraints excluded: chain J residue 189 SER Chi-restraints excluded: chain J residue 208 THR Chi-restraints excluded: chain J residue 209 PHE Chi-restraints excluded: chain J residue 234 LEU Chi-restraints excluded: chain J residue 262 GLU Chi-restraints excluded: chain J residue 269 PHE Chi-restraints excluded: chain J residue 273 SER Chi-restraints excluded: chain K residue 19 THR Chi-restraints excluded: chain K residue 82 ILE Chi-restraints excluded: chain K residue 105 LEU Chi-restraints excluded: chain K residue 116 THR Chi-restraints excluded: chain K residue 118 ARG Chi-restraints excluded: chain K residue 122 LEU Chi-restraints excluded: chain K residue 130 LEU Chi-restraints excluded: chain K residue 190 ILE Chi-restraints excluded: chain K residue 275 LEU Chi-restraints excluded: chain L residue 41 GLU Chi-restraints excluded: chain L residue 45 MET Chi-restraints excluded: chain L residue 63 LEU Chi-restraints excluded: chain L residue 82 ILE Chi-restraints excluded: chain L residue 100 GLU Chi-restraints excluded: chain L residue 116 THR Chi-restraints excluded: chain L residue 118 ARG Chi-restraints excluded: chain L residue 121 GLU Chi-restraints excluded: chain L residue 123 ILE Chi-restraints excluded: chain L residue 131 ILE Chi-restraints excluded: chain L residue 147 VAL Chi-restraints excluded: chain L residue 213 LEU Chi-restraints excluded: chain L residue 233 LYS Chi-restraints excluded: chain L residue 254 ILE Chi-restraints excluded: chain L residue 262 GLU Chi-restraints excluded: chain L residue 289 GLU Chi-restraints excluded: chain M residue 39 GLU Chi-restraints excluded: chain M residue 115 LEU Chi-restraints excluded: chain M residue 116 THR Chi-restraints excluded: chain M residue 118 ARG Chi-restraints excluded: chain M residue 133 ILE Chi-restraints excluded: chain M residue 155 LEU Chi-restraints excluded: chain M residue 178 LEU Chi-restraints excluded: chain M residue 184 LEU Chi-restraints excluded: chain M residue 190 ILE Chi-restraints excluded: chain M residue 208 THR Chi-restraints excluded: chain M residue 215 LYS Chi-restraints excluded: chain M residue 234 LEU Chi-restraints excluded: chain M residue 248 LEU Chi-restraints excluded: chain M residue 262 GLU Chi-restraints excluded: chain M residue 275 LEU Chi-restraints excluded: chain M residue 289 GLU Chi-restraints excluded: chain N residue 41 GLU Chi-restraints excluded: chain N residue 53 VAL Chi-restraints excluded: chain N residue 56 THR Chi-restraints excluded: chain N residue 59 ILE Chi-restraints excluded: chain N residue 82 ILE Chi-restraints excluded: chain N residue 100 GLU Chi-restraints excluded: chain N residue 105 LEU Chi-restraints excluded: chain N residue 181 ASN Chi-restraints excluded: chain N residue 208 THR Chi-restraints excluded: chain N residue 234 LEU Chi-restraints excluded: chain N residue 248 LEU Chi-restraints excluded: chain N residue 262 GLU Chi-restraints excluded: chain N residue 265 THR Chi-restraints excluded: chain N residue 275 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 440 random chunks: chunk 214 optimal weight: 0.5980 chunk 88 optimal weight: 0.9990 chunk 46 optimal weight: 0.8980 chunk 253 optimal weight: 2.9990 chunk 302 optimal weight: 4.9990 chunk 349 optimal weight: 0.9980 chunk 176 optimal weight: 0.8980 chunk 156 optimal weight: 0.9990 chunk 417 optimal weight: 8.9990 chunk 97 optimal weight: 4.9990 chunk 75 optimal weight: 1.9990 overall best weight: 0.8782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 138 HIS ** A 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 81 HIS C 64 ASN ** C 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 222 GLN C 231 GLN ** D 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 183 GLN E 185 HIS F 81 HIS F 231 GLN ** H 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 183 GLN J 65 GLN J 87 ASN J 153 ASN J 314 HIS K 64 ASN K 87 ASN K 191 GLN ** L 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 81 HIS ** L 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 185 HIS ** N 314 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4359 r_free = 0.4359 target = 0.172388 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3932 r_free = 0.3932 target = 0.139316 restraints weight = 70766.397| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 46)----------------| | r_work = 0.3993 r_free = 0.3993 target = 0.144051 restraints weight = 38715.629| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 39)----------------| | r_work = 0.4032 r_free = 0.4032 target = 0.147199 restraints weight = 24749.287| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 44)----------------| | r_work = 0.4059 r_free = 0.4059 target = 0.149317 restraints weight = 17756.581| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 38)----------------| | r_work = 0.4077 r_free = 0.4077 target = 0.150717 restraints weight = 14011.607| |-----------------------------------------------------------------------------| r_work (final): 0.4067 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6635 moved from start: 0.4713 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.059 37270 Z= 0.149 Angle : 0.777 15.605 50798 Z= 0.383 Chirality : 0.046 0.250 5678 Planarity : 0.005 0.057 6232 Dihedral : 16.761 95.135 6183 Min Nonbonded Distance : 2.398 Molprobity Statistics. All-atom Clashscore : 14.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.21 % Favored : 92.79 % Rotamer: Outliers : 6.37 % Allowed : 32.57 % Favored : 61.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.07 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.58 (0.13), residues: 4326 helix: -0.17 (0.11), residues: 2282 sheet: -1.71 (0.27), residues: 476 loop : -2.05 (0.15), residues: 1568 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG L 23 TYR 0.040 0.002 TYR H 212 PHE 0.031 0.002 PHE I 169 TRP 0.027 0.001 TRP N 154 HIS 0.014 0.001 HIS B 81 Details of bonding type rmsd covalent geometry : bond 0.00346 (37268) covalent geometry : angle 0.77723 (50798) hydrogen bonds : bond 0.03463 ( 1481) hydrogen bonds : angle 4.09889 ( 4320) Misc. bond : bond 0.00049 ( 2) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8652 Ramachandran restraints generated. 4326 Oldfield, 0 Emsley, 4326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8652 Ramachandran restraints generated. 4326 Oldfield, 0 Emsley, 4326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1563 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 239 poor density : 1324 time to evaluate : 1.019 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 5 ARG cc_start: 0.7764 (mmm160) cc_final: 0.7246 (mmm160) REVERT: A 60 LYS cc_start: 0.8275 (mmmt) cc_final: 0.7933 (mmmt) REVERT: A 89 LYS cc_start: 0.8079 (mmmt) cc_final: 0.7512 (mmmt) REVERT: A 114 ARG cc_start: 0.6596 (mtm-85) cc_final: 0.6009 (mtm-85) REVERT: A 117 LYS cc_start: 0.8503 (tmtt) cc_final: 0.8256 (tmtt) REVERT: A 129 LYS cc_start: 0.8026 (mmtt) cc_final: 0.7110 (mmtt) REVERT: A 135 GLU cc_start: 0.5560 (OUTLIER) cc_final: 0.5238 (pt0) REVERT: A 136 PHE cc_start: 0.6758 (t80) cc_final: 0.6263 (m-80) REVERT: A 156 LYS cc_start: 0.8690 (ttpp) cc_final: 0.8417 (ttpp) REVERT: A 157 MET cc_start: 0.8063 (ttp) cc_final: 0.7742 (ttp) REVERT: A 185 HIS cc_start: 0.7059 (t70) cc_final: 0.6596 (t-170) REVERT: A 212 TYR cc_start: 0.7626 (m-10) cc_final: 0.7396 (m-10) REVERT: A 241 ASN cc_start: 0.7109 (t0) cc_final: 0.6571 (t0) REVERT: B 11 ARG cc_start: 0.7186 (OUTLIER) cc_final: 0.6569 (tmm-80) REVERT: B 13 LYS cc_start: 0.8630 (tptt) cc_final: 0.8315 (tptt) REVERT: B 17 VAL cc_start: 0.7400 (m) cc_final: 0.6958 (p) REVERT: B 24 LYS cc_start: 0.8308 (tttt) cc_final: 0.7945 (ttpt) REVERT: B 28 TYR cc_start: 0.8064 (m-10) cc_final: 0.7536 (m-10) REVERT: B 31 ARG cc_start: 0.7642 (ttt90) cc_final: 0.7329 (ttt90) REVERT: B 41 GLU cc_start: 0.7470 (tp30) cc_final: 0.7009 (tp30) REVERT: B 89 LYS cc_start: 0.8133 (mmmt) cc_final: 0.7869 (mmmt) REVERT: B 95 ARG cc_start: 0.7823 (ttp80) cc_final: 0.7370 (ttp-170) REVERT: B 98 LEU cc_start: 0.7026 (tp) cc_final: 0.6652 (tp) REVERT: B 117 LYS cc_start: 0.8725 (tmtt) cc_final: 0.8048 (tmtt) REVERT: B 121 GLU cc_start: 0.8012 (mm-30) cc_final: 0.7417 (mm-30) REVERT: B 123 ILE cc_start: 0.8938 (OUTLIER) cc_final: 0.8654 (tp) REVERT: B 129 LYS cc_start: 0.8363 (ttpp) cc_final: 0.7876 (ttpp) REVERT: B 131 ILE cc_start: 0.8558 (OUTLIER) cc_final: 0.8350 (tp) REVERT: B 135 GLU cc_start: 0.6997 (mm-30) cc_final: 0.6636 (mm-30) REVERT: B 137 GLN cc_start: 0.8109 (pm20) cc_final: 0.7828 (pm20) REVERT: B 151 VAL cc_start: 0.8524 (m) cc_final: 0.8205 (p) REVERT: B 157 MET cc_start: 0.7332 (ttp) cc_final: 0.6879 (ttp) REVERT: B 161 LYS cc_start: 0.7948 (mtmm) cc_final: 0.7199 (mtmm) REVERT: B 168 ILE cc_start: 0.7857 (mt) cc_final: 0.7187 (pt) REVERT: B 171 MET cc_start: 0.6629 (mmm) cc_final: 0.6359 (mmm) REVERT: B 179 GLN cc_start: 0.8055 (mp10) cc_final: 0.7680 (mp10) REVERT: B 185 HIS cc_start: 0.7642 (t70) cc_final: 0.6823 (t70) REVERT: B 210 LEU cc_start: 0.7741 (mt) cc_final: 0.6914 (mt) REVERT: B 214 ASP cc_start: 0.7901 (m-30) cc_final: 0.7425 (m-30) REVERT: B 215 LYS cc_start: 0.8487 (pttp) cc_final: 0.8197 (pttp) REVERT: B 241 ASN cc_start: 0.6540 (t0) cc_final: 0.6189 (t0) REVERT: B 248 LEU cc_start: 0.7240 (OUTLIER) cc_final: 0.6891 (tp) REVERT: B 258 ASP cc_start: 0.6664 (OUTLIER) cc_final: 0.6235 (m-30) REVERT: B 271 PHE cc_start: 0.7480 (t80) cc_final: 0.7102 (t80) REVERT: C 14 ARG cc_start: 0.6500 (mtm110) cc_final: 0.6240 (mtm110) REVERT: C 23 ARG cc_start: 0.7510 (ptp90) cc_final: 0.7128 (mtm110) REVERT: C 29 MET cc_start: 0.7308 (mtp) cc_final: 0.7032 (mtp) REVERT: C 33 ARG cc_start: 0.7771 (mtp-110) cc_final: 0.7273 (ptm160) REVERT: C 34 ASP cc_start: 0.7012 (m-30) cc_final: 0.6199 (m-30) REVERT: C 41 GLU cc_start: 0.7185 (OUTLIER) cc_final: 0.6965 (tt0) REVERT: C 44 CYS cc_start: 0.7308 (m) cc_final: 0.6972 (m) REVERT: C 60 LYS cc_start: 0.7690 (mmmt) cc_final: 0.7389 (ttmm) REVERT: C 61 LYS cc_start: 0.8427 (tppt) cc_final: 0.8057 (tppt) REVERT: C 98 LEU cc_start: 0.8402 (tp) cc_final: 0.8100 (tp) REVERT: C 117 LYS cc_start: 0.8615 (tmtt) cc_final: 0.7963 (tmtt) REVERT: C 122 LEU cc_start: 0.8612 (mt) cc_final: 0.8361 (mt) REVERT: C 128 VAL cc_start: 0.8709 (t) cc_final: 0.8223 (p) REVERT: C 134 ASP cc_start: 0.6770 (m-30) cc_final: 0.6293 (m-30) REVERT: C 135 GLU cc_start: 0.6907 (mm-30) cc_final: 0.6473 (mm-30) REVERT: C 191 GLN cc_start: 0.7951 (mp10) cc_final: 0.7186 (mp10) REVERT: C 199 TYR cc_start: 0.4352 (p90) cc_final: 0.4020 (p90) REVERT: C 211 GLU cc_start: 0.7297 (pp20) cc_final: 0.6912 (pp20) REVERT: C 235 TYR cc_start: 0.6331 (t80) cc_final: 0.6036 (t80) REVERT: C 241 ASN cc_start: 0.7568 (t0) cc_final: 0.7269 (t0) REVERT: C 251 GLN cc_start: 0.8208 (mm-40) cc_final: 0.7667 (mm110) REVERT: C 271 PHE cc_start: 0.7547 (t80) cc_final: 0.7297 (t80) REVERT: C 275 LEU cc_start: 0.7191 (OUTLIER) cc_final: 0.6581 (mt) REVERT: D 8 ARG cc_start: 0.8034 (ptp-110) cc_final: 0.7613 (ptp-110) REVERT: D 29 MET cc_start: 0.7059 (OUTLIER) cc_final: 0.6621 (mmp) REVERT: D 31 ARG cc_start: 0.7422 (ttt90) cc_final: 0.7145 (ttp80) REVERT: D 33 ARG cc_start: 0.7928 (tmm-80) cc_final: 0.7450 (ttp80) REVERT: D 36 SER cc_start: 0.8627 (m) cc_final: 0.8388 (m) REVERT: D 37 ASP cc_start: 0.7124 (p0) cc_final: 0.6829 (p0) REVERT: D 41 GLU cc_start: 0.7340 (OUTLIER) cc_final: 0.7014 (mp0) REVERT: D 60 LYS cc_start: 0.8121 (mmmt) cc_final: 0.7843 (mmtp) REVERT: D 61 LYS cc_start: 0.8475 (tppt) cc_final: 0.7687 (tppt) REVERT: D 62 TYR cc_start: 0.8942 (t80) cc_final: 0.8694 (t80) REVERT: D 64 ASN cc_start: 0.8674 (t0) cc_final: 0.8415 (t0) REVERT: D 87 ASN cc_start: 0.8327 (m110) cc_final: 0.7747 (m110) REVERT: D 96 GLU cc_start: 0.7939 (pp20) cc_final: 0.7287 (tt0) REVERT: D 110 THR cc_start: 0.7575 (p) cc_final: 0.7288 (p) REVERT: D 111 ASP cc_start: 0.5501 (m-30) cc_final: 0.5184 (m-30) REVERT: D 114 ARG cc_start: 0.7432 (ptp-170) cc_final: 0.6800 (ptp-170) REVERT: D 157 MET cc_start: 0.7425 (tmm) cc_final: 0.7209 (tmm) REVERT: D 159 LEU cc_start: 0.8306 (tp) cc_final: 0.7991 (tt) REVERT: D 173 TYR cc_start: 0.8201 (p90) cc_final: 0.7759 (p90) REVERT: D 188 PHE cc_start: 0.7372 (m-10) cc_final: 0.7111 (m-10) REVERT: D 191 GLN cc_start: 0.7368 (mp10) cc_final: 0.6693 (mp10) REVERT: D 208 THR cc_start: 0.6970 (OUTLIER) cc_final: 0.6172 (t) REVERT: D 212 TYR cc_start: 0.7345 (m-10) cc_final: 0.6692 (m-10) REVERT: D 213 LEU cc_start: 0.8030 (OUTLIER) cc_final: 0.7729 (tt) REVERT: D 241 ASN cc_start: 0.7608 (m-40) cc_final: 0.7291 (m-40) REVERT: D 258 ASP cc_start: 0.6858 (OUTLIER) cc_final: 0.6421 (m-30) REVERT: D 261 HIS cc_start: 0.6426 (m90) cc_final: 0.6034 (m-70) REVERT: D 265 THR cc_start: 0.6889 (OUTLIER) cc_final: 0.6497 (p) REVERT: D 271 PHE cc_start: 0.7907 (t80) cc_final: 0.7536 (t80) REVERT: D 279 ASP cc_start: 0.5773 (t0) cc_final: 0.5503 (t0) REVERT: D 280 LYS cc_start: 0.7799 (mptt) cc_final: 0.7310 (mppt) REVERT: D 296 GLU cc_start: 0.7035 (OUTLIER) cc_final: 0.6707 (tm-30) REVERT: D 308 TRP cc_start: 0.7769 (m100) cc_final: 0.7518 (m100) REVERT: E 41 GLU cc_start: 0.7214 (OUTLIER) cc_final: 0.6765 (tp30) REVERT: E 59 ILE cc_start: 0.8098 (mt) cc_final: 0.7804 (mm) REVERT: E 61 LYS cc_start: 0.8295 (tppt) cc_final: 0.7962 (tppt) REVERT: E 118 ARG cc_start: 0.7912 (ttm170) cc_final: 0.7674 (tpp80) REVERT: E 124 PRO cc_start: 0.8533 (Cg_exo) cc_final: 0.8285 (Cg_endo) REVERT: E 129 LYS cc_start: 0.8435 (mmtt) cc_final: 0.8080 (mmtt) REVERT: E 137 GLN cc_start: 0.8166 (pm20) cc_final: 0.7782 (pm20) REVERT: E 141 GLU cc_start: 0.6924 (tm-30) cc_final: 0.6685 (tm-30) REVERT: E 146 ARG cc_start: 0.7619 (ptm160) cc_final: 0.7085 (ttt90) REVERT: E 156 LYS cc_start: 0.8124 (ttpp) cc_final: 0.7897 (tttt) REVERT: E 161 LYS cc_start: 0.8328 (mtmm) cc_final: 0.8098 (mtmm) REVERT: E 175 LYS cc_start: 0.8444 (ptmt) cc_final: 0.7856 (ttpp) REVERT: E 176 VAL cc_start: 0.8454 (m) cc_final: 0.8023 (p) REVERT: E 179 GLN cc_start: 0.7043 (mm-40) cc_final: 0.6837 (mm-40) REVERT: E 183 GLN cc_start: 0.8065 (OUTLIER) cc_final: 0.7819 (pt0) REVERT: E 210 LEU cc_start: 0.8275 (mt) cc_final: 0.7759 (mt) REVERT: E 211 GLU cc_start: 0.7582 (pp20) cc_final: 0.6621 (pp20) REVERT: E 212 TYR cc_start: 0.7617 (m-10) cc_final: 0.6707 (m-80) REVERT: E 217 LEU cc_start: 0.7907 (OUTLIER) cc_final: 0.7508 (mp) REVERT: E 233 LYS cc_start: 0.7450 (OUTLIER) cc_final: 0.7052 (pttm) REVERT: E 251 GLN cc_start: 0.8840 (mm-40) cc_final: 0.8603 (mm-40) REVERT: E 255 GLU cc_start: 0.7433 (mt-10) cc_final: 0.6541 (tt0) REVERT: E 271 PHE cc_start: 0.7766 (t80) cc_final: 0.7564 (t80) REVERT: E 282 ASN cc_start: 0.7521 (p0) cc_final: 0.7204 (p0) REVERT: E 309 GLU cc_start: 0.6780 (pm20) cc_final: 0.6495 (mp0) REVERT: F 8 ARG cc_start: 0.8279 (ttm-80) cc_final: 0.8002 (mmm-85) REVERT: F 13 LYS cc_start: 0.8767 (tptt) cc_final: 0.8271 (tptm) REVERT: F 26 LEU cc_start: 0.7825 (mt) cc_final: 0.7439 (pp) REVERT: F 32 CYS cc_start: 0.8442 (m) cc_final: 0.7530 (m) REVERT: F 45 MET cc_start: 0.7577 (ttm) cc_final: 0.6814 (ptp) REVERT: F 82 ILE cc_start: 0.7407 (OUTLIER) cc_final: 0.7078 (mm) REVERT: F 89 LYS cc_start: 0.7497 (mmmt) cc_final: 0.7235 (mmmt) REVERT: F 114 ARG cc_start: 0.6755 (ptp-170) cc_final: 0.5845 (ptp-170) REVERT: F 115 LEU cc_start: 0.6991 (OUTLIER) cc_final: 0.6462 (pp) REVERT: F 118 ARG cc_start: 0.7696 (mtm110) cc_final: 0.7147 (mtm110) REVERT: F 137 GLN cc_start: 0.8074 (pm20) cc_final: 0.6987 (pm20) REVERT: F 150 GLN cc_start: 0.7452 (mm-40) cc_final: 0.6934 (mm-40) REVERT: F 155 LEU cc_start: 0.8632 (mt) cc_final: 0.8379 (mt) REVERT: F 156 LYS cc_start: 0.8225 (ttpp) cc_final: 0.7837 (ttmm) REVERT: F 161 LYS cc_start: 0.8692 (ttmm) cc_final: 0.8291 (mmmm) REVERT: F 171 MET cc_start: 0.7150 (mmm) cc_final: 0.6181 (mmm) REVERT: F 175 LYS cc_start: 0.8112 (ptmt) cc_final: 0.7292 (ptpp) REVERT: F 179 GLN cc_start: 0.8278 (mt0) cc_final: 0.7684 (mt0) REVERT: F 191 GLN cc_start: 0.6237 (mp10) cc_final: 0.5806 (mp-120) REVERT: F 233 LYS cc_start: 0.8144 (pttm) cc_final: 0.7857 (mtmm) REVERT: F 269 PHE cc_start: 0.7050 (t80) cc_final: 0.6573 (t80) REVERT: G 11 ARG cc_start: 0.7794 (tmm-80) cc_final: 0.7263 (tmm-80) REVERT: G 14 ARG cc_start: 0.8076 (mpp80) cc_final: 0.7782 (mpp80) REVERT: G 29 MET cc_start: 0.6836 (mtp) cc_final: 0.5994 (mtp) REVERT: G 60 LYS cc_start: 0.8161 (mmmt) cc_final: 0.7635 (tptp) REVERT: G 61 LYS cc_start: 0.8158 (tppt) cc_final: 0.7254 (tppt) REVERT: G 80 LEU cc_start: 0.7896 (tp) cc_final: 0.7478 (mm) REVERT: G 84 LEU cc_start: 0.6298 (tp) cc_final: 0.6005 (tt) REVERT: G 95 ARG cc_start: 0.8089 (ptt180) cc_final: 0.7754 (mtm110) REVERT: G 121 GLU cc_start: 0.5681 (OUTLIER) cc_final: 0.5215 (pp20) REVERT: G 134 ASP cc_start: 0.5857 (OUTLIER) cc_final: 0.5379 (m-30) REVERT: G 141 GLU cc_start: 0.6868 (tp30) cc_final: 0.6456 (tp30) REVERT: G 150 GLN cc_start: 0.7753 (mm-40) cc_final: 0.7488 (mm-40) REVERT: G 171 MET cc_start: 0.6856 (mmm) cc_final: 0.6542 (mmm) REVERT: G 206 PHE cc_start: 0.6735 (p90) cc_final: 0.6160 (p90) REVERT: G 210 LEU cc_start: 0.8045 (mt) cc_final: 0.6469 (tt) REVERT: G 211 GLU cc_start: 0.8103 (pt0) cc_final: 0.7681 (tm-30) REVERT: G 214 ASP cc_start: 0.7517 (m-30) cc_final: 0.7016 (m-30) REVERT: G 241 ASN cc_start: 0.6776 (OUTLIER) cc_final: 0.6175 (p0) REVERT: H 11 ARG cc_start: 0.7828 (tmm-80) cc_final: 0.7355 (tmm-80) REVERT: H 46 MET cc_start: 0.3750 (pmm) cc_final: 0.3398 (pmm) REVERT: H 60 LYS cc_start: 0.8634 (mmmt) cc_final: 0.7871 (mmmm) REVERT: H 101 MET cc_start: 0.4706 (ppp) cc_final: 0.4234 (ppp) REVERT: H 117 LYS cc_start: 0.8426 (tmtt) cc_final: 0.8104 (tmtt) REVERT: H 118 ARG cc_start: 0.7810 (ttm170) cc_final: 0.7034 (ttm170) REVERT: H 121 GLU cc_start: 0.6700 (pp20) cc_final: 0.6332 (pp20) REVERT: H 128 VAL cc_start: 0.7344 (t) cc_final: 0.6429 (m) REVERT: H 137 GLN cc_start: 0.6009 (pm20) cc_final: 0.5672 (pm20) REVERT: H 153 ASN cc_start: 0.8323 (m-40) cc_final: 0.7871 (m-40) REVERT: H 154 TRP cc_start: 0.8011 (t-100) cc_final: 0.7391 (t-100) REVERT: H 190 ILE cc_start: 0.7407 (mt) cc_final: 0.7069 (pt) REVERT: H 248 LEU cc_start: 0.6813 (tp) cc_final: 0.6449 (tp) REVERT: I 31 ARG cc_start: 0.7966 (mtm110) cc_final: 0.7570 (mtm110) REVERT: I 46 MET cc_start: 0.5484 (tpt) cc_final: 0.5126 (tmm) REVERT: I 61 LYS cc_start: 0.8178 (tppt) cc_final: 0.7667 (tppt) REVERT: I 95 ARG cc_start: 0.7929 (ttp-110) cc_final: 0.7653 (ptm160) REVERT: I 100 GLU cc_start: 0.7408 (OUTLIER) cc_final: 0.7046 (tm-30) REVERT: I 101 MET cc_start: 0.6668 (ppp) cc_final: 0.5883 (ppp) REVERT: I 114 ARG cc_start: 0.7601 (mtm180) cc_final: 0.7387 (mtm180) REVERT: I 122 LEU cc_start: 0.7265 (OUTLIER) cc_final: 0.6782 (tt) REVERT: I 132 ILE cc_start: 0.7695 (mm) cc_final: 0.7324 (tp) REVERT: I 135 GLU cc_start: 0.5619 (mm-30) cc_final: 0.5056 (mm-30) REVERT: I 156 LYS cc_start: 0.8520 (ttpp) cc_final: 0.8219 (ttpp) REVERT: I 157 MET cc_start: 0.7210 (ttp) cc_final: 0.6844 (ttp) REVERT: I 161 LYS cc_start: 0.8366 (mtmm) cc_final: 0.7802 (ttmm) REVERT: I 171 MET cc_start: 0.7495 (mmm) cc_final: 0.7185 (mmm) REVERT: I 212 TYR cc_start: 0.6853 (m-10) cc_final: 0.6529 (m-10) REVERT: I 247 ASN cc_start: 0.7577 (t0) cc_final: 0.7308 (t0) REVERT: I 258 ASP cc_start: 0.6691 (OUTLIER) cc_final: 0.6401 (m-30) REVERT: I 271 PHE cc_start: 0.7582 (t80) cc_final: 0.6813 (t80) REVERT: J 29 MET cc_start: 0.7557 (mtp) cc_final: 0.7072 (mtp) REVERT: J 60 LYS cc_start: 0.8294 (mmmt) cc_final: 0.7864 (mmmm) REVERT: J 83 GLU cc_start: 0.6444 (pm20) cc_final: 0.6078 (pm20) REVERT: J 84 LEU cc_start: 0.8578 (tp) cc_final: 0.8265 (tp) REVERT: J 86 ASP cc_start: 0.7185 (t0) cc_final: 0.6924 (t0) REVERT: J 89 LYS cc_start: 0.8304 (mmmt) cc_final: 0.7761 (ttmm) REVERT: J 100 GLU cc_start: 0.7750 (tm-30) cc_final: 0.7507 (tm-30) REVERT: J 105 LEU cc_start: 0.7611 (OUTLIER) cc_final: 0.7362 (tp) REVERT: J 109 GLU cc_start: 0.6341 (tm-30) cc_final: 0.5580 (tm-30) REVERT: J 114 ARG cc_start: 0.7179 (mtm110) cc_final: 0.6723 (mtm-85) REVERT: J 117 LYS cc_start: 0.8512 (tmtt) cc_final: 0.8175 (tmtt) REVERT: J 119 LEU cc_start: 0.8815 (tp) cc_final: 0.8531 (tt) REVERT: J 121 GLU cc_start: 0.7901 (pp20) cc_final: 0.7417 (pp20) REVERT: J 122 LEU cc_start: 0.8712 (OUTLIER) cc_final: 0.8354 (mp) REVERT: J 132 ILE cc_start: 0.8434 (OUTLIER) cc_final: 0.8232 (mm) REVERT: J 134 ASP cc_start: 0.6988 (OUTLIER) cc_final: 0.6767 (t0) REVERT: J 151 VAL cc_start: 0.8834 (m) cc_final: 0.8533 (t) REVERT: J 156 LYS cc_start: 0.8366 (ttpp) cc_final: 0.7581 (ttmm) REVERT: J 157 MET cc_start: 0.7343 (ttp) cc_final: 0.7054 (ttp) REVERT: J 158 ILE cc_start: 0.8309 (tp) cc_final: 0.8023 (tt) REVERT: J 160 ASN cc_start: 0.8258 (m-40) cc_final: 0.7936 (m110) REVERT: J 161 LYS cc_start: 0.8495 (mtmm) cc_final: 0.7605 (mtmm) REVERT: J 175 LYS cc_start: 0.8327 (ptmt) cc_final: 0.7889 (ptmt) REVERT: J 184 LEU cc_start: 0.8418 (mt) cc_final: 0.7918 (mt) REVERT: J 193 GLU cc_start: 0.6992 (tp30) cc_final: 0.6623 (tp30) REVERT: J 207 LYS cc_start: 0.8962 (mmtm) cc_final: 0.8615 (mmtm) REVERT: J 232 LYS cc_start: 0.8454 (mmtm) cc_final: 0.8011 (mmtm) REVERT: J 233 LYS cc_start: 0.7905 (ptpt) cc_final: 0.7664 (ptpp) REVERT: J 258 ASP cc_start: 0.6573 (OUTLIER) cc_final: 0.6065 (m-30) REVERT: J 271 PHE cc_start: 0.7182 (t80) cc_final: 0.6697 (t80) REVERT: J 274 LYS cc_start: 0.8658 (mttt) cc_final: 0.8040 (mttp) REVERT: J 285 LYS cc_start: 0.7670 (ttpp) cc_final: 0.7334 (ttpp) REVERT: J 288 PHE cc_start: 0.6079 (OUTLIER) cc_final: 0.5555 (t80) REVERT: K 16 PHE cc_start: 0.7512 (t80) cc_final: 0.7219 (t80) REVERT: K 22 VAL cc_start: 0.8040 (t) cc_final: 0.7786 (p) REVERT: K 26 LEU cc_start: 0.8844 (mt) cc_final: 0.8375 (mt) REVERT: K 29 MET cc_start: 0.6965 (mtp) cc_final: 0.6253 (mtp) REVERT: K 30 ASP cc_start: 0.7657 (m-30) cc_final: 0.7423 (m-30) REVERT: K 60 LYS cc_start: 0.8166 (mmmt) cc_final: 0.7719 (mmmt) REVERT: K 62 TYR cc_start: 0.8279 (t80) cc_final: 0.7722 (t80) REVERT: K 86 ASP cc_start: 0.7437 (t70) cc_final: 0.6965 (t70) REVERT: K 87 ASN cc_start: 0.7904 (m110) cc_final: 0.7362 (m110) REVERT: K 89 LYS cc_start: 0.8417 (mmmt) cc_final: 0.8143 (mmtm) REVERT: K 98 LEU cc_start: 0.8151 (tp) cc_final: 0.7858 (tt) REVERT: K 105 LEU cc_start: 0.7911 (OUTLIER) cc_final: 0.7656 (tp) REVERT: K 117 LYS cc_start: 0.8571 (tmtt) cc_final: 0.8048 (tmtt) REVERT: K 118 ARG cc_start: 0.7531 (ttm170) cc_final: 0.6963 (ttm170) REVERT: K 121 GLU cc_start: 0.7115 (pp20) cc_final: 0.6531 (pp20) REVERT: K 150 GLN cc_start: 0.8276 (mp10) cc_final: 0.8019 (mp10) REVERT: K 156 LYS cc_start: 0.8041 (tttp) cc_final: 0.7809 (tttt) REVERT: K 161 LYS cc_start: 0.9025 (tppp) cc_final: 0.8498 (ttmm) REVERT: K 171 MET cc_start: 0.7609 (mmm) cc_final: 0.7268 (mmm) REVERT: K 175 LYS cc_start: 0.8187 (ptmt) cc_final: 0.7835 (ptmm) REVERT: K 179 GLN cc_start: 0.7903 (OUTLIER) cc_final: 0.7622 (mm-40) REVERT: K 187 ARG cc_start: 0.7362 (ttm170) cc_final: 0.6990 (ttm170) REVERT: K 217 LEU cc_start: 0.7150 (OUTLIER) cc_final: 0.6875 (mt) REVERT: K 243 ARG cc_start: 0.7883 (ttm-80) cc_final: 0.7320 (ttm-80) REVERT: K 279 ASP cc_start: 0.7817 (p0) cc_final: 0.7419 (t0) REVERT: K 285 LYS cc_start: 0.8134 (tptt) cc_final: 0.7863 (tptm) REVERT: K 300 ARG cc_start: 0.7402 (ttm110) cc_final: 0.7199 (ttm110) REVERT: L 14 ARG cc_start: 0.6754 (ptp-110) cc_final: 0.6438 (mtt90) REVERT: L 29 MET cc_start: 0.7871 (mtp) cc_final: 0.6457 (mtp) REVERT: L 41 GLU cc_start: 0.7545 (OUTLIER) cc_final: 0.7274 (tt0) REVERT: L 55 LYS cc_start: 0.8126 (mtmm) cc_final: 0.7636 (mtmt) REVERT: L 60 LYS cc_start: 0.8582 (mmmt) cc_final: 0.7899 (mmmt) REVERT: L 62 TYR cc_start: 0.7767 (t80) cc_final: 0.6926 (t80) REVERT: L 65 GLN cc_start: 0.8362 (pp30) cc_final: 0.8064 (pm20) REVERT: L 89 LYS cc_start: 0.7442 (mmmt) cc_final: 0.7122 (mmmt) REVERT: L 100 GLU cc_start: 0.7354 (OUTLIER) cc_final: 0.6354 (tm-30) REVERT: L 117 LYS cc_start: 0.8163 (tmtt) cc_final: 0.7723 (tptp) REVERT: L 118 ARG cc_start: 0.7400 (OUTLIER) cc_final: 0.7123 (ttm110) REVERT: L 131 ILE cc_start: 0.7563 (OUTLIER) cc_final: 0.7115 (pt) REVERT: L 135 GLU cc_start: 0.5731 (mm-30) cc_final: 0.5513 (mm-30) REVERT: L 146 ARG cc_start: 0.7920 (ptm-80) cc_final: 0.7412 (ptm-80) REVERT: L 156 LYS cc_start: 0.7841 (ttpp) cc_final: 0.7410 (ttmm) REVERT: L 161 LYS cc_start: 0.8036 (mtmm) cc_final: 0.7799 (pttm) REVERT: L 175 LYS cc_start: 0.8176 (ptmt) cc_final: 0.7543 (mtmm) REVERT: L 212 TYR cc_start: 0.7768 (m-10) cc_final: 0.7445 (m-80) REVERT: L 233 LYS cc_start: 0.7247 (OUTLIER) cc_final: 0.6792 (ptpp) REVERT: L 235 TYR cc_start: 0.7116 (t80) cc_final: 0.6299 (t80) REVERT: L 241 ASN cc_start: 0.8222 (t0) cc_final: 0.7643 (t0) REVERT: L 255 GLU cc_start: 0.7962 (OUTLIER) cc_final: 0.7249 (tt0) REVERT: L 309 GLU cc_start: 0.7006 (pm20) cc_final: 0.6690 (mp0) REVERT: M 28 TYR cc_start: 0.7816 (m-10) cc_final: 0.7118 (m-10) REVERT: M 29 MET cc_start: 0.6548 (ptp) cc_final: 0.5187 (ptt) REVERT: M 55 LYS cc_start: 0.7919 (mtmt) cc_final: 0.7687 (mttp) REVERT: M 60 LYS cc_start: 0.8560 (mmmt) cc_final: 0.8067 (mmmt) REVERT: M 62 TYR cc_start: 0.7726 (t80) cc_final: 0.7295 (t80) REVERT: M 84 LEU cc_start: 0.7788 (mt) cc_final: 0.7340 (mt) REVERT: M 95 ARG cc_start: 0.8078 (ptt180) cc_final: 0.7257 (ttp-110) REVERT: M 101 MET cc_start: 0.6363 (ppp) cc_final: 0.5979 (ppp) REVERT: M 114 ARG cc_start: 0.7762 (tpt170) cc_final: 0.7301 (tpt170) REVERT: M 118 ARG cc_start: 0.7988 (OUTLIER) cc_final: 0.7192 (ttp-170) REVERT: M 121 GLU cc_start: 0.7933 (pp20) cc_final: 0.7000 (tm-30) REVERT: M 133 ILE cc_start: 0.8678 (OUTLIER) cc_final: 0.7740 (mp) REVERT: M 136 PHE cc_start: 0.7460 (t80) cc_final: 0.6900 (t80) REVERT: M 154 TRP cc_start: 0.7550 (t60) cc_final: 0.7157 (t60) REVERT: M 159 LEU cc_start: 0.7874 (tp) cc_final: 0.7670 (tt) REVERT: M 171 MET cc_start: 0.7455 (mmm) cc_final: 0.7244 (mmm) REVERT: M 178 LEU cc_start: 0.8512 (mp) cc_final: 0.8250 (mp) REVERT: M 192 VAL cc_start: 0.7351 (m) cc_final: 0.7096 (m) REVERT: M 195 ARG cc_start: 0.7580 (ptm160) cc_final: 0.7322 (ptm160) REVERT: M 211 GLU cc_start: 0.7801 (pp20) cc_final: 0.6989 (pp20) REVERT: M 212 TYR cc_start: 0.7054 (m-10) cc_final: 0.6764 (m-10) REVERT: M 215 LYS cc_start: 0.8556 (OUTLIER) cc_final: 0.8283 (pttp) REVERT: M 235 TYR cc_start: 0.7512 (t80) cc_final: 0.6794 (t80) REVERT: M 241 ASN cc_start: 0.7011 (t0) cc_final: 0.6374 (t0) REVERT: M 245 LEU cc_start: 0.8153 (tt) cc_final: 0.7776 (pp) REVERT: M 248 LEU cc_start: 0.8806 (OUTLIER) cc_final: 0.8316 (tp) REVERT: M 255 GLU cc_start: 0.6706 (mt-10) cc_final: 0.6310 (mt-10) REVERT: M 271 PHE cc_start: 0.7325 (t80) cc_final: 0.6315 (t80) REVERT: M 275 LEU cc_start: 0.8840 (mt) cc_final: 0.7877 (mp) REVERT: M 285 LYS cc_start: 0.8837 (tptt) cc_final: 0.8448 (mptt) REVERT: N 14 ARG cc_start: 0.7902 (mtm110) cc_final: 0.7634 (ptp-110) REVERT: N 29 MET cc_start: 0.7778 (mtp) cc_final: 0.7157 (mtp) REVERT: N 41 GLU cc_start: 0.6136 (OUTLIER) cc_final: 0.5809 (tp30) REVERT: N 45 MET cc_start: 0.7502 (mmm) cc_final: 0.7068 (mmm) REVERT: N 60 LYS cc_start: 0.7611 (mmmt) cc_final: 0.7392 (mmmt) REVERT: N 89 LYS cc_start: 0.7656 (mmmt) cc_final: 0.7296 (mmmt) REVERT: N 212 TYR cc_start: 0.7932 (m-80) cc_final: 0.7619 (m-80) REVERT: N 235 TYR cc_start: 0.6931 (OUTLIER) cc_final: 0.6362 (m-80) REVERT: N 237 PHE cc_start: 0.6623 (t80) cc_final: 0.6146 (t80) REVERT: N 242 MET cc_start: 0.6463 (tmm) cc_final: 0.6231 (tmm) REVERT: N 271 PHE cc_start: 0.7236 (t80) cc_final: 0.6882 (t80) outliers start: 239 outliers final: 126 residues processed: 1456 average time/residue: 0.2465 time to fit residues: 554.1182 Evaluate side-chains 1483 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 174 poor density : 1309 time to evaluate : 1.198 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 31 ARG Chi-restraints excluded: chain A residue 57 THR Chi-restraints excluded: chain A residue 79 VAL Chi-restraints excluded: chain A residue 100 GLU Chi-restraints excluded: chain A residue 135 GLU Chi-restraints excluded: chain A residue 262 GLU Chi-restraints excluded: chain B residue 11 ARG Chi-restraints excluded: chain B residue 39 GLU Chi-restraints excluded: chain B residue 81 HIS Chi-restraints excluded: chain B residue 96 GLU Chi-restraints excluded: chain B residue 105 LEU Chi-restraints excluded: chain B residue 123 ILE Chi-restraints excluded: chain B residue 131 ILE Chi-restraints excluded: chain B residue 208 THR Chi-restraints excluded: chain B residue 217 LEU Chi-restraints excluded: chain B residue 233 LYS Chi-restraints excluded: chain B residue 248 LEU Chi-restraints excluded: chain B residue 258 ASP Chi-restraints excluded: chain B residue 262 GLU Chi-restraints excluded: chain B residue 297 ASP Chi-restraints excluded: chain C residue 30 ASP Chi-restraints excluded: chain C residue 41 GLU Chi-restraints excluded: chain C residue 82 ILE Chi-restraints excluded: chain C residue 100 GLU Chi-restraints excluded: chain C residue 110 THR Chi-restraints excluded: chain C residue 121 GLU Chi-restraints excluded: chain C residue 148 LEU Chi-restraints excluded: chain C residue 159 LEU Chi-restraints excluded: chain C residue 208 THR Chi-restraints excluded: chain C residue 262 GLU Chi-restraints excluded: chain C residue 275 LEU Chi-restraints excluded: chain D residue 19 THR Chi-restraints excluded: chain D residue 29 MET Chi-restraints excluded: chain D residue 35 LEU Chi-restraints excluded: chain D residue 39 GLU Chi-restraints excluded: chain D residue 40 SER Chi-restraints excluded: chain D residue 41 GLU Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain D residue 116 THR Chi-restraints excluded: chain D residue 131 ILE Chi-restraints excluded: chain D residue 178 LEU Chi-restraints excluded: chain D residue 208 THR Chi-restraints excluded: chain D residue 213 LEU Chi-restraints excluded: chain D residue 258 ASP Chi-restraints excluded: chain D residue 262 GLU Chi-restraints excluded: chain D residue 265 THR Chi-restraints excluded: chain D residue 286 ASN Chi-restraints excluded: chain D residue 296 GLU Chi-restraints excluded: chain D residue 300 ARG Chi-restraints excluded: chain E residue 39 GLU Chi-restraints excluded: chain E residue 41 GLU Chi-restraints excluded: chain E residue 46 MET Chi-restraints excluded: chain E residue 53 VAL Chi-restraints excluded: chain E residue 82 ILE Chi-restraints excluded: chain E residue 116 THR Chi-restraints excluded: chain E residue 149 THR Chi-restraints excluded: chain E residue 183 GLN Chi-restraints excluded: chain E residue 189 SER Chi-restraints excluded: chain E residue 208 THR Chi-restraints excluded: chain E residue 217 LEU Chi-restraints excluded: chain E residue 233 LYS Chi-restraints excluded: chain E residue 253 SER Chi-restraints excluded: chain E residue 258 ASP Chi-restraints excluded: chain E residue 275 LEU Chi-restraints excluded: chain E residue 294 VAL Chi-restraints excluded: chain E residue 311 TYR Chi-restraints excluded: chain F residue 39 GLU Chi-restraints excluded: chain F residue 40 SER Chi-restraints excluded: chain F residue 59 ILE Chi-restraints excluded: chain F residue 82 ILE Chi-restraints excluded: chain F residue 91 VAL Chi-restraints excluded: chain F residue 105 LEU Chi-restraints excluded: chain F residue 115 LEU Chi-restraints excluded: chain F residue 123 ILE Chi-restraints excluded: chain F residue 208 THR Chi-restraints excluded: chain F residue 225 LEU Chi-restraints excluded: chain F residue 231 GLN Chi-restraints excluded: chain F residue 262 GLU Chi-restraints excluded: chain F residue 265 THR Chi-restraints excluded: chain F residue 311 TYR Chi-restraints excluded: chain G residue 82 ILE Chi-restraints excluded: chain G residue 105 LEU Chi-restraints excluded: chain G residue 121 GLU Chi-restraints excluded: chain G residue 132 ILE Chi-restraints excluded: chain G residue 134 ASP Chi-restraints excluded: chain G residue 184 LEU Chi-restraints excluded: chain G residue 208 THR Chi-restraints excluded: chain G residue 241 ASN Chi-restraints excluded: chain G residue 262 GLU Chi-restraints excluded: chain H residue 39 GLU Chi-restraints excluded: chain H residue 45 MET Chi-restraints excluded: chain H residue 79 VAL Chi-restraints excluded: chain H residue 81 HIS Chi-restraints excluded: chain H residue 84 LEU Chi-restraints excluded: chain H residue 134 ASP Chi-restraints excluded: chain H residue 205 VAL Chi-restraints excluded: chain H residue 262 GLU Chi-restraints excluded: chain H residue 270 VAL Chi-restraints excluded: chain H residue 277 SER Chi-restraints excluded: chain I residue 39 GLU Chi-restraints excluded: chain I residue 41 GLU Chi-restraints excluded: chain I residue 84 LEU Chi-restraints excluded: chain I residue 98 LEU Chi-restraints excluded: chain I residue 100 GLU Chi-restraints excluded: chain I residue 122 LEU Chi-restraints excluded: chain I residue 133 ILE Chi-restraints excluded: chain I residue 147 VAL Chi-restraints excluded: chain I residue 149 THR Chi-restraints excluded: chain I residue 258 ASP Chi-restraints excluded: chain I residue 262 GLU Chi-restraints excluded: chain I residue 298 MET Chi-restraints excluded: chain J residue 81 HIS Chi-restraints excluded: chain J residue 105 LEU Chi-restraints excluded: chain J residue 122 LEU Chi-restraints excluded: chain J residue 132 ILE Chi-restraints excluded: chain J residue 134 ASP Chi-restraints excluded: chain J residue 189 SER Chi-restraints excluded: chain J residue 208 THR Chi-restraints excluded: chain J residue 234 LEU Chi-restraints excluded: chain J residue 258 ASP Chi-restraints excluded: chain J residue 262 GLU Chi-restraints excluded: chain J residue 269 PHE Chi-restraints excluded: chain J residue 288 PHE Chi-restraints excluded: chain K residue 19 THR Chi-restraints excluded: chain K residue 82 ILE Chi-restraints excluded: chain K residue 105 LEU Chi-restraints excluded: chain K residue 116 THR Chi-restraints excluded: chain K residue 130 LEU Chi-restraints excluded: chain K residue 155 LEU Chi-restraints excluded: chain K residue 179 GLN Chi-restraints excluded: chain K residue 190 ILE Chi-restraints excluded: chain K residue 192 VAL Chi-restraints excluded: chain K residue 217 LEU Chi-restraints excluded: chain K residue 275 LEU Chi-restraints excluded: chain L residue 41 GLU Chi-restraints excluded: chain L residue 45 MET Chi-restraints excluded: chain L residue 63 LEU Chi-restraints excluded: chain L residue 82 ILE Chi-restraints excluded: chain L residue 100 GLU Chi-restraints excluded: chain L residue 118 ARG Chi-restraints excluded: chain L residue 121 GLU Chi-restraints excluded: chain L residue 123 ILE Chi-restraints excluded: chain L residue 131 ILE Chi-restraints excluded: chain L residue 147 VAL Chi-restraints excluded: chain L residue 213 LEU Chi-restraints excluded: chain L residue 233 LYS Chi-restraints excluded: chain L residue 255 GLU Chi-restraints excluded: chain L residue 262 GLU Chi-restraints excluded: chain M residue 39 GLU Chi-restraints excluded: chain M residue 115 LEU Chi-restraints excluded: chain M residue 118 ARG Chi-restraints excluded: chain M residue 133 ILE Chi-restraints excluded: chain M residue 155 LEU Chi-restraints excluded: chain M residue 190 ILE Chi-restraints excluded: chain M residue 208 THR Chi-restraints excluded: chain M residue 215 LYS Chi-restraints excluded: chain M residue 232 LYS Chi-restraints excluded: chain M residue 234 LEU Chi-restraints excluded: chain M residue 248 LEU Chi-restraints excluded: chain M residue 262 GLU Chi-restraints excluded: chain M residue 300 ARG Chi-restraints excluded: chain N residue 41 GLU Chi-restraints excluded: chain N residue 53 VAL Chi-restraints excluded: chain N residue 56 THR Chi-restraints excluded: chain N residue 59 ILE Chi-restraints excluded: chain N residue 82 ILE Chi-restraints excluded: chain N residue 100 GLU Chi-restraints excluded: chain N residue 208 THR Chi-restraints excluded: chain N residue 211 GLU Chi-restraints excluded: chain N residue 234 LEU Chi-restraints excluded: chain N residue 235 TYR Chi-restraints excluded: chain N residue 262 GLU Chi-restraints excluded: chain N residue 265 THR Chi-restraints excluded: chain N residue 275 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 440 random chunks: chunk 304 optimal weight: 7.9990 chunk 424 optimal weight: 0.8980 chunk 192 optimal weight: 7.9990 chunk 250 optimal weight: 1.9990 chunk 320 optimal weight: 0.7980 chunk 358 optimal weight: 3.9990 chunk 230 optimal weight: 4.9990 chunk 345 optimal weight: 7.9990 chunk 89 optimal weight: 0.0170 chunk 376 optimal weight: 0.9980 chunk 225 optimal weight: 7.9990 overall best weight: 0.9420 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 81 HIS B 87 ASN B 239 GLN C 145 ASN ** C 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 222 GLN D 81 HIS ** D 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 81 HIS G 185 HIS ** H 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 185 HIS ** H 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 239 GLN K 81 HIS ** K 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 191 GLN ** L 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 81 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 185 HIS ** N 314 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4347 r_free = 0.4347 target = 0.171665 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3921 r_free = 0.3921 target = 0.138606 restraints weight = 70934.083| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 42)----------------| | r_work = 0.3981 r_free = 0.3981 target = 0.143299 restraints weight = 38693.019| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 43)----------------| | r_work = 0.4022 r_free = 0.4022 target = 0.146483 restraints weight = 24818.785| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 37)----------------| | r_work = 0.4049 r_free = 0.4049 target = 0.148672 restraints weight = 17836.406| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 29)----------------| | r_work = 0.4064 r_free = 0.4064 target = 0.149889 restraints weight = 13937.242| |-----------------------------------------------------------------------------| r_work (final): 0.4052 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6656 moved from start: 0.5028 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.058 37270 Z= 0.152 Angle : 0.781 15.518 50798 Z= 0.385 Chirality : 0.046 0.210 5678 Planarity : 0.005 0.058 6232 Dihedral : 16.341 94.823 6130 Min Nonbonded Distance : 2.393 Molprobity Statistics. All-atom Clashscore : 14.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.88 % Favored : 92.12 % Rotamer: Outliers : 6.48 % Allowed : 33.13 % Favored : 60.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.10 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.40 (0.13), residues: 4326 helix: -0.01 (0.11), residues: 2282 sheet: -1.69 (0.26), residues: 476 loop : -1.95 (0.15), residues: 1568 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG D 95 TYR 0.043 0.002 TYR H 212 PHE 0.029 0.002 PHE I 169 TRP 0.014 0.001 TRP N 308 HIS 0.011 0.001 HIS N 185 Details of bonding type rmsd covalent geometry : bond 0.00353 (37268) covalent geometry : angle 0.78083 (50798) hydrogen bonds : bond 0.03439 ( 1481) hydrogen bonds : angle 4.09032 ( 4320) Misc. bond : bond 0.00039 ( 2) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8652 Ramachandran restraints generated. 4326 Oldfield, 0 Emsley, 4326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8652 Ramachandran restraints generated. 4326 Oldfield, 0 Emsley, 4326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1564 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 243 poor density : 1321 time to evaluate : 1.352 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 26 LEU cc_start: 0.7676 (tt) cc_final: 0.6781 (pp) REVERT: A 60 LYS cc_start: 0.8315 (mmmt) cc_final: 0.7965 (mmmt) REVERT: A 89 LYS cc_start: 0.8019 (mmmt) cc_final: 0.7407 (mmmt) REVERT: A 95 ARG cc_start: 0.8000 (ptt180) cc_final: 0.7386 (ttp-170) REVERT: A 117 LYS cc_start: 0.8513 (tmtt) cc_final: 0.8253 (tmtt) REVERT: A 129 LYS cc_start: 0.8038 (mmtt) cc_final: 0.7124 (mmtt) REVERT: A 135 GLU cc_start: 0.5708 (pt0) cc_final: 0.5404 (pt0) REVERT: A 136 PHE cc_start: 0.6944 (t80) cc_final: 0.6601 (m-80) REVERT: A 153 ASN cc_start: 0.8745 (m110) cc_final: 0.8425 (m110) REVERT: A 156 LYS cc_start: 0.8671 (ttpp) cc_final: 0.8351 (ttpp) REVERT: A 157 MET cc_start: 0.8031 (ttp) cc_final: 0.7699 (ttp) REVERT: A 185 HIS cc_start: 0.7135 (t70) cc_final: 0.6736 (t-170) REVERT: A 210 LEU cc_start: 0.7666 (mt) cc_final: 0.7233 (tt) REVERT: A 212 TYR cc_start: 0.7721 (m-10) cc_final: 0.7464 (m-10) REVERT: A 241 ASN cc_start: 0.7223 (t0) cc_final: 0.6703 (t0) REVERT: B 13 LYS cc_start: 0.8618 (tptt) cc_final: 0.8302 (tptt) REVERT: B 17 VAL cc_start: 0.7346 (m) cc_final: 0.6892 (p) REVERT: B 24 LYS cc_start: 0.8359 (tttt) cc_final: 0.7984 (ttpt) REVERT: B 28 TYR cc_start: 0.8043 (m-10) cc_final: 0.7465 (m-10) REVERT: B 31 ARG cc_start: 0.7633 (ttt90) cc_final: 0.7260 (ttt90) REVERT: B 41 GLU cc_start: 0.7436 (tp30) cc_final: 0.6940 (tp30) REVERT: B 98 LEU cc_start: 0.7057 (tp) cc_final: 0.6074 (tp) REVERT: B 101 MET cc_start: 0.7115 (ptt) cc_final: 0.6671 (pmm) REVERT: B 117 LYS cc_start: 0.8719 (tmtt) cc_final: 0.8050 (tmtt) REVERT: B 121 GLU cc_start: 0.8018 (mm-30) cc_final: 0.7450 (mm-30) REVERT: B 123 ILE cc_start: 0.8992 (OUTLIER) cc_final: 0.8740 (tp) REVERT: B 129 LYS cc_start: 0.8373 (ttpp) cc_final: 0.7858 (ttpp) REVERT: B 135 GLU cc_start: 0.7001 (mm-30) cc_final: 0.6644 (mm-30) REVERT: B 137 GLN cc_start: 0.8150 (pm20) cc_final: 0.7926 (pm20) REVERT: B 138 HIS cc_start: 0.7987 (m-70) cc_final: 0.7598 (m170) REVERT: B 151 VAL cc_start: 0.8476 (m) cc_final: 0.8249 (p) REVERT: B 157 MET cc_start: 0.7333 (ttp) cc_final: 0.6889 (ttp) REVERT: B 161 LYS cc_start: 0.7964 (mtmm) cc_final: 0.6912 (mtmm) REVERT: B 168 ILE cc_start: 0.7900 (mt) cc_final: 0.7342 (pt) REVERT: B 171 MET cc_start: 0.6608 (mmm) cc_final: 0.6387 (mmm) REVERT: B 185 HIS cc_start: 0.7452 (t70) cc_final: 0.6988 (t70) REVERT: B 191 GLN cc_start: 0.8422 (OUTLIER) cc_final: 0.8165 (pm20) REVERT: B 210 LEU cc_start: 0.7725 (mt) cc_final: 0.6874 (mt) REVERT: B 214 ASP cc_start: 0.8085 (m-30) cc_final: 0.7548 (m-30) REVERT: B 241 ASN cc_start: 0.6580 (t0) cc_final: 0.6257 (t0) REVERT: B 248 LEU cc_start: 0.7262 (OUTLIER) cc_final: 0.6951 (tp) REVERT: B 258 ASP cc_start: 0.6697 (OUTLIER) cc_final: 0.6280 (m-30) REVERT: B 271 PHE cc_start: 0.7519 (t80) cc_final: 0.6949 (t80) REVERT: B 274 LYS cc_start: 0.8904 (mttt) cc_final: 0.8619 (mmmt) REVERT: C 8 ARG cc_start: 0.7909 (mtp85) cc_final: 0.7581 (mtm-85) REVERT: C 13 LYS cc_start: 0.8471 (tptt) cc_final: 0.8267 (tptt) REVERT: C 14 ARG cc_start: 0.6543 (mtm110) cc_final: 0.6220 (mtm110) REVERT: C 29 MET cc_start: 0.7359 (mtp) cc_final: 0.6970 (mtp) REVERT: C 33 ARG cc_start: 0.7712 (mtp-110) cc_final: 0.7148 (ptm160) REVERT: C 40 SER cc_start: 0.8812 (m) cc_final: 0.8470 (p) REVERT: C 41 GLU cc_start: 0.7174 (OUTLIER) cc_final: 0.6949 (tt0) REVERT: C 44 CYS cc_start: 0.7281 (m) cc_final: 0.6988 (m) REVERT: C 60 LYS cc_start: 0.7704 (mmmt) cc_final: 0.7383 (ttmm) REVERT: C 61 LYS cc_start: 0.8423 (tppt) cc_final: 0.8060 (tppt) REVERT: C 89 LYS cc_start: 0.8451 (mmmt) cc_final: 0.8086 (mmmt) REVERT: C 98 LEU cc_start: 0.8451 (tp) cc_final: 0.8092 (tp) REVERT: C 117 LYS cc_start: 0.8723 (tmtt) cc_final: 0.7973 (tmtt) REVERT: C 122 LEU cc_start: 0.8612 (OUTLIER) cc_final: 0.8392 (mt) REVERT: C 128 VAL cc_start: 0.8781 (t) cc_final: 0.8300 (p) REVERT: C 134 ASP cc_start: 0.6790 (m-30) cc_final: 0.6313 (m-30) REVERT: C 135 GLU cc_start: 0.6907 (mm-30) cc_final: 0.6452 (mm-30) REVERT: C 150 GLN cc_start: 0.8633 (mt0) cc_final: 0.8268 (mt0) REVERT: C 171 MET cc_start: 0.6855 (tpp) cc_final: 0.6507 (tpp) REVERT: C 176 VAL cc_start: 0.8585 (m) cc_final: 0.8376 (p) REVERT: C 187 ARG cc_start: 0.7834 (ttm110) cc_final: 0.7303 (mtt-85) REVERT: C 191 GLN cc_start: 0.7769 (mp10) cc_final: 0.6871 (mp10) REVERT: C 199 TYR cc_start: 0.4497 (p90) cc_final: 0.4154 (p90) REVERT: C 211 GLU cc_start: 0.7303 (pp20) cc_final: 0.6944 (pp20) REVERT: C 235 TYR cc_start: 0.6339 (t80) cc_final: 0.6107 (t80) REVERT: C 251 GLN cc_start: 0.8222 (mm-40) cc_final: 0.7644 (mm110) REVERT: C 258 ASP cc_start: 0.5500 (OUTLIER) cc_final: 0.5299 (m-30) REVERT: C 271 PHE cc_start: 0.7577 (t80) cc_final: 0.7315 (t80) REVERT: D 8 ARG cc_start: 0.8057 (ptp-110) cc_final: 0.7374 (ptp-110) REVERT: D 29 MET cc_start: 0.7132 (OUTLIER) cc_final: 0.6661 (mmp) REVERT: D 31 ARG cc_start: 0.7329 (ttt90) cc_final: 0.7101 (ttp80) REVERT: D 33 ARG cc_start: 0.7952 (tmm-80) cc_final: 0.7696 (tmm-80) REVERT: D 36 SER cc_start: 0.8643 (m) cc_final: 0.8386 (m) REVERT: D 37 ASP cc_start: 0.7113 (p0) cc_final: 0.6862 (p0) REVERT: D 60 LYS cc_start: 0.7993 (mmmt) cc_final: 0.7741 (mmtp) REVERT: D 61 LYS cc_start: 0.8454 (tppt) cc_final: 0.7684 (tppt) REVERT: D 62 TYR cc_start: 0.8912 (t80) cc_final: 0.8692 (t80) REVERT: D 64 ASN cc_start: 0.8601 (t0) cc_final: 0.8286 (t0) REVERT: D 87 ASN cc_start: 0.8374 (m110) cc_final: 0.7693 (m110) REVERT: D 96 GLU cc_start: 0.7930 (pp20) cc_final: 0.7480 (tt0) REVERT: D 100 GLU cc_start: 0.7507 (tm-30) cc_final: 0.7286 (tm-30) REVERT: D 110 THR cc_start: 0.7538 (p) cc_final: 0.7327 (p) REVERT: D 131 ILE cc_start: 0.8563 (OUTLIER) cc_final: 0.7677 (pt) REVERT: D 135 GLU cc_start: 0.6660 (mm-30) cc_final: 0.6258 (mm-30) REVERT: D 171 MET cc_start: 0.7261 (mmm) cc_final: 0.7040 (mtm) REVERT: D 173 TYR cc_start: 0.8241 (p90) cc_final: 0.7713 (p90) REVERT: D 188 PHE cc_start: 0.7381 (m-10) cc_final: 0.7105 (m-10) REVERT: D 191 GLN cc_start: 0.7330 (mp10) cc_final: 0.6692 (mp10) REVERT: D 212 TYR cc_start: 0.7469 (m-10) cc_final: 0.7053 (m-10) REVERT: D 213 LEU cc_start: 0.8170 (OUTLIER) cc_final: 0.7914 (tt) REVERT: D 241 ASN cc_start: 0.7580 (m-40) cc_final: 0.7185 (m-40) REVERT: D 248 LEU cc_start: 0.7273 (OUTLIER) cc_final: 0.7002 (tp) REVERT: D 258 ASP cc_start: 0.6911 (OUTLIER) cc_final: 0.6471 (m-30) REVERT: D 261 HIS cc_start: 0.6661 (m90) cc_final: 0.6196 (m-70) REVERT: D 265 THR cc_start: 0.6941 (OUTLIER) cc_final: 0.6566 (p) REVERT: D 271 PHE cc_start: 0.7980 (t80) cc_final: 0.7484 (t80) REVERT: D 280 LYS cc_start: 0.7827 (mptt) cc_final: 0.7343 (mppt) REVERT: D 296 GLU cc_start: 0.7051 (OUTLIER) cc_final: 0.6724 (tm-30) REVERT: D 308 TRP cc_start: 0.7823 (m100) cc_final: 0.6970 (m100) REVERT: E 23 ARG cc_start: 0.7882 (ptp90) cc_final: 0.7323 (ptp90) REVERT: E 24 LYS cc_start: 0.8363 (tmtt) cc_final: 0.8007 (tmtt) REVERT: E 41 GLU cc_start: 0.7169 (OUTLIER) cc_final: 0.6784 (tp30) REVERT: E 59 ILE cc_start: 0.8116 (mt) cc_final: 0.7840 (mm) REVERT: E 60 LYS cc_start: 0.8392 (mmtp) cc_final: 0.7978 (mmtp) REVERT: E 61 LYS cc_start: 0.8281 (tppt) cc_final: 0.7981 (tppt) REVERT: E 95 ARG cc_start: 0.7928 (mtm110) cc_final: 0.7514 (ptp90) REVERT: E 109 GLU cc_start: 0.6665 (pm20) cc_final: 0.6031 (pm20) REVERT: E 114 ARG cc_start: 0.7131 (OUTLIER) cc_final: 0.6923 (ptp90) REVERT: E 118 ARG cc_start: 0.7901 (ttm170) cc_final: 0.6919 (mtp85) REVERT: E 121 GLU cc_start: 0.7294 (pp20) cc_final: 0.6913 (pp20) REVERT: E 124 PRO cc_start: 0.8521 (Cg_exo) cc_final: 0.8243 (Cg_endo) REVERT: E 129 LYS cc_start: 0.8467 (mmtt) cc_final: 0.8086 (mmtt) REVERT: E 137 GLN cc_start: 0.8075 (pm20) cc_final: 0.7774 (pm20) REVERT: E 141 GLU cc_start: 0.6908 (tm-30) cc_final: 0.6684 (tm-30) REVERT: E 146 ARG cc_start: 0.7622 (ptm160) cc_final: 0.7250 (ptm-80) REVERT: E 157 MET cc_start: 0.8020 (ttp) cc_final: 0.7798 (ttp) REVERT: E 175 LYS cc_start: 0.8569 (ptmt) cc_final: 0.7891 (ttpp) REVERT: E 176 VAL cc_start: 0.8457 (m) cc_final: 0.8035 (p) REVERT: E 179 GLN cc_start: 0.7015 (mm-40) cc_final: 0.6756 (mm-40) REVERT: E 210 LEU cc_start: 0.8264 (mt) cc_final: 0.7747 (mt) REVERT: E 211 GLU cc_start: 0.7547 (OUTLIER) cc_final: 0.7098 (pp20) REVERT: E 217 LEU cc_start: 0.7886 (OUTLIER) cc_final: 0.7505 (mp) REVERT: E 233 LYS cc_start: 0.7440 (OUTLIER) cc_final: 0.7088 (pttm) REVERT: E 251 GLN cc_start: 0.8843 (mm-40) cc_final: 0.8599 (mm-40) REVERT: E 255 GLU cc_start: 0.7479 (mt-10) cc_final: 0.6542 (tt0) REVERT: E 261 HIS cc_start: 0.6760 (OUTLIER) cc_final: 0.6237 (t-90) REVERT: E 277 SER cc_start: 0.7558 (p) cc_final: 0.7346 (t) REVERT: E 282 ASN cc_start: 0.7554 (p0) cc_final: 0.7262 (p0) REVERT: F 13 LYS cc_start: 0.8749 (tptt) cc_final: 0.8290 (tptm) REVERT: F 23 ARG cc_start: 0.8237 (mtm110) cc_final: 0.7772 (mtm-85) REVERT: F 26 LEU cc_start: 0.7848 (mt) cc_final: 0.7471 (pp) REVERT: F 29 MET cc_start: 0.7177 (mtp) cc_final: 0.6793 (mtp) REVERT: F 32 CYS cc_start: 0.8498 (m) cc_final: 0.7778 (m) REVERT: F 45 MET cc_start: 0.7621 (ttm) cc_final: 0.6801 (ptp) REVERT: F 82 ILE cc_start: 0.7344 (OUTLIER) cc_final: 0.7109 (mm) REVERT: F 89 LYS cc_start: 0.7506 (mmmt) cc_final: 0.7249 (mmmt) REVERT: F 95 ARG cc_start: 0.8328 (ptt180) cc_final: 0.7921 (mtp-110) REVERT: F 114 ARG cc_start: 0.6846 (ptp-170) cc_final: 0.5912 (ptp-170) REVERT: F 115 LEU cc_start: 0.7063 (OUTLIER) cc_final: 0.6584 (pp) REVERT: F 118 ARG cc_start: 0.7651 (mtm110) cc_final: 0.7146 (mtm110) REVERT: F 138 HIS cc_start: 0.7875 (m-70) cc_final: 0.7296 (m-70) REVERT: F 150 GLN cc_start: 0.7480 (mm-40) cc_final: 0.6919 (mm-40) REVERT: F 155 LEU cc_start: 0.8654 (mt) cc_final: 0.8382 (mt) REVERT: F 156 LYS cc_start: 0.8237 (ttpp) cc_final: 0.7866 (ttmm) REVERT: F 161 LYS cc_start: 0.8631 (ttmm) cc_final: 0.8345 (mmmm) REVERT: F 171 MET cc_start: 0.7090 (mmm) cc_final: 0.6345 (mmm) REVERT: F 175 LYS cc_start: 0.8107 (ptmt) cc_final: 0.7238 (ptmt) REVERT: F 179 GLN cc_start: 0.8368 (mt0) cc_final: 0.7707 (mt0) REVERT: F 191 GLN cc_start: 0.6147 (mp10) cc_final: 0.5740 (mp-120) REVERT: F 233 LYS cc_start: 0.8114 (pttm) cc_final: 0.7833 (mtmm) REVERT: F 255 GLU cc_start: 0.8191 (tt0) cc_final: 0.7740 (tt0) REVERT: F 269 PHE cc_start: 0.7110 (t80) cc_final: 0.6537 (t80) REVERT: F 271 PHE cc_start: 0.7710 (t80) cc_final: 0.7284 (t80) REVERT: G 11 ARG cc_start: 0.7816 (tmm-80) cc_final: 0.7275 (tmm-80) REVERT: G 14 ARG cc_start: 0.8072 (mpp80) cc_final: 0.7838 (mpp-170) REVERT: G 29 MET cc_start: 0.6986 (mtp) cc_final: 0.6203 (mtp) REVERT: G 60 LYS cc_start: 0.8183 (mmmt) cc_final: 0.7637 (tptp) REVERT: G 61 LYS cc_start: 0.8187 (tppt) cc_final: 0.7251 (tppt) REVERT: G 84 LEU cc_start: 0.6452 (tp) cc_final: 0.6147 (tt) REVERT: G 95 ARG cc_start: 0.8100 (ptt180) cc_final: 0.7703 (mtm110) REVERT: G 121 GLU cc_start: 0.5717 (OUTLIER) cc_final: 0.5226 (pp20) REVERT: G 134 ASP cc_start: 0.5917 (OUTLIER) cc_final: 0.5363 (m-30) REVERT: G 141 GLU cc_start: 0.6864 (tp30) cc_final: 0.6439 (tp30) REVERT: G 171 MET cc_start: 0.6886 (mmm) cc_final: 0.6577 (mmm) REVERT: G 206 PHE cc_start: 0.6900 (p90) cc_final: 0.6300 (p90) REVERT: G 210 LEU cc_start: 0.8062 (mt) cc_final: 0.6543 (tt) REVERT: G 214 ASP cc_start: 0.7494 (m-30) cc_final: 0.7016 (m-30) REVERT: G 255 GLU cc_start: 0.7602 (mt-10) cc_final: 0.6923 (mt-10) REVERT: G 263 THR cc_start: 0.7194 (t) cc_final: 0.6867 (m) REVERT: H 11 ARG cc_start: 0.7784 (tmm-80) cc_final: 0.7204 (tmm-80) REVERT: H 17 VAL cc_start: 0.5791 (OUTLIER) cc_final: 0.4981 (m) REVERT: H 46 MET cc_start: 0.4525 (pmm) cc_final: 0.4076 (pmm) REVERT: H 60 LYS cc_start: 0.8654 (mmmt) cc_final: 0.7893 (mmmm) REVERT: H 65 GLN cc_start: 0.8222 (pt0) cc_final: 0.7871 (pp30) REVERT: H 101 MET cc_start: 0.4803 (ppp) cc_final: 0.4321 (ppp) REVERT: H 117 LYS cc_start: 0.8417 (tmtt) cc_final: 0.8067 (tmtt) REVERT: H 118 ARG cc_start: 0.7873 (ttm170) cc_final: 0.7056 (ttm170) REVERT: H 121 GLU cc_start: 0.6745 (pp20) cc_final: 0.6380 (pp20) REVERT: H 128 VAL cc_start: 0.7412 (t) cc_final: 0.6528 (m) REVERT: H 141 GLU cc_start: 0.5778 (tp30) cc_final: 0.5526 (tp30) REVERT: H 153 ASN cc_start: 0.8227 (m-40) cc_final: 0.7804 (m-40) REVERT: H 154 TRP cc_start: 0.7968 (t-100) cc_final: 0.7499 (t-100) REVERT: H 190 ILE cc_start: 0.7431 (mt) cc_final: 0.7080 (pt) REVERT: I 31 ARG cc_start: 0.7953 (mtm110) cc_final: 0.7599 (mtm110) REVERT: I 46 MET cc_start: 0.5603 (tpt) cc_final: 0.5128 (tmm) REVERT: I 55 LYS cc_start: 0.7910 (mtmm) cc_final: 0.7688 (mtmm) REVERT: I 61 LYS cc_start: 0.8158 (tppt) cc_final: 0.7665 (tppt) REVERT: I 100 GLU cc_start: 0.7476 (OUTLIER) cc_final: 0.7143 (tm-30) REVERT: I 101 MET cc_start: 0.6744 (ppp) cc_final: 0.6307 (ppp) REVERT: I 132 ILE cc_start: 0.7760 (mm) cc_final: 0.7249 (tp) REVERT: I 135 GLU cc_start: 0.5426 (mm-30) cc_final: 0.4781 (mm-30) REVERT: I 156 LYS cc_start: 0.8492 (ttpp) cc_final: 0.8190 (ttpp) REVERT: I 157 MET cc_start: 0.7282 (ttp) cc_final: 0.6903 (ttp) REVERT: I 161 LYS cc_start: 0.8380 (mtmm) cc_final: 0.7797 (ttmm) REVERT: I 171 MET cc_start: 0.7495 (mmm) cc_final: 0.7167 (mmm) REVERT: I 195 ARG cc_start: 0.6396 (mtm-85) cc_final: 0.6042 (mtp85) REVERT: I 212 TYR cc_start: 0.7042 (m-10) cc_final: 0.6701 (m-10) REVERT: I 247 ASN cc_start: 0.7552 (t0) cc_final: 0.7313 (t0) REVERT: I 258 ASP cc_start: 0.6684 (OUTLIER) cc_final: 0.6425 (m-30) REVERT: I 271 PHE cc_start: 0.7596 (t80) cc_final: 0.6852 (t80) REVERT: I 280 LYS cc_start: 0.8377 (mmmt) cc_final: 0.7880 (mmtm) REVERT: I 300 ARG cc_start: 0.6690 (ttp80) cc_final: 0.6327 (ttp80) REVERT: J 29 MET cc_start: 0.7532 (mtp) cc_final: 0.7043 (mtp) REVERT: J 60 LYS cc_start: 0.8306 (mmmt) cc_final: 0.7901 (mmmm) REVERT: J 83 GLU cc_start: 0.6379 (pm20) cc_final: 0.5966 (pm20) REVERT: J 84 LEU cc_start: 0.8646 (tp) cc_final: 0.8360 (tp) REVERT: J 86 ASP cc_start: 0.7179 (t0) cc_final: 0.6948 (t0) REVERT: J 89 LYS cc_start: 0.8285 (mmmt) cc_final: 0.7747 (ttmm) REVERT: J 100 GLU cc_start: 0.7694 (tm-30) cc_final: 0.7432 (tm-30) REVERT: J 109 GLU cc_start: 0.6339 (tm-30) cc_final: 0.5859 (tm-30) REVERT: J 114 ARG cc_start: 0.7166 (mtm110) cc_final: 0.6724 (mtm110) REVERT: J 117 LYS cc_start: 0.8501 (tmtt) cc_final: 0.8263 (tmtt) REVERT: J 119 LEU cc_start: 0.8829 (tp) cc_final: 0.8491 (tt) REVERT: J 121 GLU cc_start: 0.7839 (pp20) cc_final: 0.7186 (pp20) REVERT: J 122 LEU cc_start: 0.8715 (OUTLIER) cc_final: 0.8367 (mp) REVERT: J 132 ILE cc_start: 0.8451 (OUTLIER) cc_final: 0.8226 (mm) REVERT: J 134 ASP cc_start: 0.6954 (OUTLIER) cc_final: 0.6676 (t0) REVERT: J 151 VAL cc_start: 0.8819 (OUTLIER) cc_final: 0.8515 (t) REVERT: J 156 LYS cc_start: 0.8369 (ttpp) cc_final: 0.7757 (ttmm) REVERT: J 157 MET cc_start: 0.7411 (ttp) cc_final: 0.6992 (ttp) REVERT: J 158 ILE cc_start: 0.8284 (tp) cc_final: 0.8031 (tt) REVERT: J 161 LYS cc_start: 0.8446 (mtmm) cc_final: 0.7651 (mtmm) REVERT: J 175 LYS cc_start: 0.8334 (ptmt) cc_final: 0.7848 (ptmt) REVERT: J 184 LEU cc_start: 0.8429 (mt) cc_final: 0.8223 (mt) REVERT: J 187 ARG cc_start: 0.7394 (mtt90) cc_final: 0.7028 (mtt90) REVERT: J 189 SER cc_start: 0.7479 (OUTLIER) cc_final: 0.6994 (t) REVERT: J 193 GLU cc_start: 0.7040 (tp30) cc_final: 0.6664 (tp30) REVERT: J 207 LYS cc_start: 0.8786 (mmtm) cc_final: 0.8524 (mmtm) REVERT: J 232 LYS cc_start: 0.8463 (mmtm) cc_final: 0.7984 (mmtm) REVERT: J 233 LYS cc_start: 0.7900 (ptpt) cc_final: 0.7687 (ptpp) REVERT: J 258 ASP cc_start: 0.6706 (OUTLIER) cc_final: 0.6168 (m-30) REVERT: J 274 LYS cc_start: 0.8599 (mttt) cc_final: 0.7998 (mtmm) REVERT: J 288 PHE cc_start: 0.6083 (OUTLIER) cc_final: 0.5583 (t80) REVERT: K 16 PHE cc_start: 0.7580 (t80) cc_final: 0.7221 (t80) REVERT: K 22 VAL cc_start: 0.8021 (t) cc_final: 0.7760 (p) REVERT: K 26 LEU cc_start: 0.8855 (mt) cc_final: 0.8382 (mt) REVERT: K 29 MET cc_start: 0.6956 (mtp) cc_final: 0.6549 (mtp) REVERT: K 30 ASP cc_start: 0.7651 (m-30) cc_final: 0.7395 (m-30) REVERT: K 39 GLU cc_start: 0.6291 (mm-30) cc_final: 0.6081 (mm-30) REVERT: K 60 LYS cc_start: 0.8195 (mmmt) cc_final: 0.7363 (mmmt) REVERT: K 62 TYR cc_start: 0.8273 (t80) cc_final: 0.7753 (t80) REVERT: K 63 LEU cc_start: 0.7951 (mm) cc_final: 0.7591 (pp) REVERT: K 81 HIS cc_start: 0.6637 (OUTLIER) cc_final: 0.6371 (t-90) REVERT: K 86 ASP cc_start: 0.7208 (t70) cc_final: 0.6907 (t70) REVERT: K 87 ASN cc_start: 0.7850 (m110) cc_final: 0.7599 (m-40) REVERT: K 98 LEU cc_start: 0.8201 (tp) cc_final: 0.7858 (tt) REVERT: K 117 LYS cc_start: 0.8591 (tmtt) cc_final: 0.8193 (tmtt) REVERT: K 118 ARG cc_start: 0.7628 (ttm170) cc_final: 0.7078 (ttm170) REVERT: K 121 GLU cc_start: 0.7293 (pp20) cc_final: 0.6876 (pp20) REVERT: K 155 LEU cc_start: 0.7747 (OUTLIER) cc_final: 0.7414 (tt) REVERT: K 156 LYS cc_start: 0.8058 (tttp) cc_final: 0.7566 (tttt) REVERT: K 161 LYS cc_start: 0.9046 (tppp) cc_final: 0.8442 (ttmm) REVERT: K 171 MET cc_start: 0.7561 (mmm) cc_final: 0.7259 (mmm) REVERT: K 175 LYS cc_start: 0.8191 (ptmt) cc_final: 0.7659 (ptmm) REVERT: K 187 ARG cc_start: 0.7329 (ttm170) cc_final: 0.6654 (ttm170) REVERT: K 208 THR cc_start: 0.7556 (p) cc_final: 0.7349 (t) REVERT: K 211 GLU cc_start: 0.6954 (pp20) cc_final: 0.6659 (pp20) REVERT: K 217 LEU cc_start: 0.7128 (OUTLIER) cc_final: 0.6822 (mt) REVERT: K 243 ARG cc_start: 0.7830 (ttm-80) cc_final: 0.7346 (ttm-80) REVERT: K 279 ASP cc_start: 0.7983 (p0) cc_final: 0.7433 (t0) REVERT: K 285 LYS cc_start: 0.8137 (tptt) cc_final: 0.7841 (tptm) REVERT: K 300 ARG cc_start: 0.7434 (ttm110) cc_final: 0.7221 (ttm110) REVERT: L 14 ARG cc_start: 0.6769 (ptp-110) cc_final: 0.6423 (mtt90) REVERT: L 29 MET cc_start: 0.7856 (mtp) cc_final: 0.6485 (mtp) REVERT: L 37 ASP cc_start: 0.7372 (p0) cc_final: 0.7035 (p0) REVERT: L 55 LYS cc_start: 0.8144 (mtmm) cc_final: 0.7652 (mtmt) REVERT: L 60 LYS cc_start: 0.8627 (mmmt) cc_final: 0.7897 (mmmt) REVERT: L 62 TYR cc_start: 0.7659 (t80) cc_final: 0.7026 (t80) REVERT: L 81 HIS cc_start: 0.7056 (t70) cc_final: 0.6809 (t-170) REVERT: L 84 LEU cc_start: 0.7627 (mt) cc_final: 0.7405 (mt) REVERT: L 89 LYS cc_start: 0.7463 (mmmt) cc_final: 0.7138 (mmmt) REVERT: L 96 GLU cc_start: 0.6818 (pp20) cc_final: 0.6611 (pp20) REVERT: L 100 GLU cc_start: 0.7380 (OUTLIER) cc_final: 0.6350 (tt0) REVERT: L 117 LYS cc_start: 0.8227 (tmtt) cc_final: 0.7975 (tptp) REVERT: L 131 ILE cc_start: 0.7604 (OUTLIER) cc_final: 0.7140 (pt) REVERT: L 146 ARG cc_start: 0.7927 (ptm-80) cc_final: 0.7436 (ptm-80) REVERT: L 156 LYS cc_start: 0.8108 (ttpp) cc_final: 0.7652 (ttmm) REVERT: L 161 LYS cc_start: 0.8034 (mtmm) cc_final: 0.7775 (pttm) REVERT: L 175 LYS cc_start: 0.8148 (ptmt) cc_final: 0.7636 (mtmm) REVERT: L 191 GLN cc_start: 0.7396 (mt0) cc_final: 0.7016 (mt0) REVERT: L 212 TYR cc_start: 0.7809 (m-10) cc_final: 0.7493 (m-80) REVERT: L 233 LYS cc_start: 0.7272 (OUTLIER) cc_final: 0.6679 (ptpp) REVERT: L 235 TYR cc_start: 0.7144 (t80) cc_final: 0.6303 (t80) REVERT: L 241 ASN cc_start: 0.8163 (t0) cc_final: 0.7550 (t0) REVERT: L 279 ASP cc_start: 0.7441 (p0) cc_final: 0.5881 (t0) REVERT: M 28 TYR cc_start: 0.7815 (m-10) cc_final: 0.7151 (m-10) REVERT: M 29 MET cc_start: 0.6568 (ptp) cc_final: 0.5309 (ptt) REVERT: M 55 LYS cc_start: 0.7934 (mtmt) cc_final: 0.7714 (mttp) REVERT: M 60 LYS cc_start: 0.8535 (mmmt) cc_final: 0.7976 (mmmt) REVERT: M 62 TYR cc_start: 0.7694 (t80) cc_final: 0.7266 (t80) REVERT: M 63 LEU cc_start: 0.8528 (pp) cc_final: 0.8042 (pp) REVERT: M 65 GLN cc_start: 0.7830 (OUTLIER) cc_final: 0.7513 (pp30) REVERT: M 84 LEU cc_start: 0.7788 (mt) cc_final: 0.7365 (mt) REVERT: M 95 ARG cc_start: 0.8130 (ptt180) cc_final: 0.7260 (ttp-110) REVERT: M 101 MET cc_start: 0.6603 (ppp) cc_final: 0.5814 (ppp) REVERT: M 114 ARG cc_start: 0.7711 (tpt170) cc_final: 0.7282 (tpt170) REVERT: M 118 ARG cc_start: 0.8032 (OUTLIER) cc_final: 0.7179 (ttp-170) REVERT: M 121 GLU cc_start: 0.7928 (pp20) cc_final: 0.7029 (tm-30) REVERT: M 136 PHE cc_start: 0.7424 (t80) cc_final: 0.6860 (t80) REVERT: M 146 ARG cc_start: 0.7854 (tmm160) cc_final: 0.7562 (ttp80) REVERT: M 154 TRP cc_start: 0.7575 (t60) cc_final: 0.7191 (t60) REVERT: M 171 MET cc_start: 0.7524 (mmm) cc_final: 0.7251 (mmm) REVERT: M 178 LEU cc_start: 0.8501 (mp) cc_final: 0.8243 (mp) REVERT: M 211 GLU cc_start: 0.7829 (pp20) cc_final: 0.7068 (pp20) REVERT: M 212 TYR cc_start: 0.7056 (m-10) cc_final: 0.6754 (m-10) REVERT: M 215 LYS cc_start: 0.8602 (OUTLIER) cc_final: 0.8382 (pttp) REVERT: M 235 TYR cc_start: 0.7607 (t80) cc_final: 0.6921 (t80) REVERT: M 241 ASN cc_start: 0.7027 (t0) cc_final: 0.6326 (t0) REVERT: M 245 LEU cc_start: 0.8104 (tt) cc_final: 0.7764 (pp) REVERT: M 248 LEU cc_start: 0.8786 (OUTLIER) cc_final: 0.8372 (tp) REVERT: M 255 GLU cc_start: 0.6775 (mt-10) cc_final: 0.6560 (mt-10) REVERT: M 271 PHE cc_start: 0.7292 (t80) cc_final: 0.6256 (t80) REVERT: M 275 LEU cc_start: 0.8816 (mt) cc_final: 0.7809 (mp) REVERT: M 285 LYS cc_start: 0.8826 (tptt) cc_final: 0.8445 (mptt) REVERT: M 311 TYR cc_start: 0.7424 (t80) cc_final: 0.7165 (t80) REVERT: N 29 MET cc_start: 0.7809 (mtp) cc_final: 0.7192 (mtp) REVERT: N 31 ARG cc_start: 0.6496 (OUTLIER) cc_final: 0.6169 (ttp-170) REVERT: N 41 GLU cc_start: 0.6225 (OUTLIER) cc_final: 0.5865 (tp30) REVERT: N 45 MET cc_start: 0.7526 (mmm) cc_final: 0.7022 (mmm) REVERT: N 60 LYS cc_start: 0.7727 (mmmt) cc_final: 0.7521 (mmmt) REVERT: N 89 LYS cc_start: 0.7725 (mmmt) cc_final: 0.7352 (mmmt) REVERT: N 157 MET cc_start: 0.6073 (ptp) cc_final: 0.5865 (ptp) REVERT: N 206 PHE cc_start: 0.8137 (t80) cc_final: 0.7809 (t80) REVERT: N 212 TYR cc_start: 0.8044 (m-80) cc_final: 0.7734 (m-80) REVERT: N 235 TYR cc_start: 0.6891 (OUTLIER) cc_final: 0.6440 (m-80) REVERT: N 237 PHE cc_start: 0.6805 (t80) cc_final: 0.6336 (t80) REVERT: N 242 MET cc_start: 0.6708 (tmm) cc_final: 0.6496 (tmm) REVERT: N 248 LEU cc_start: 0.8672 (tp) cc_final: 0.8151 (pp) REVERT: N 258 ASP cc_start: 0.6034 (OUTLIER) cc_final: 0.5471 (m-30) REVERT: N 271 PHE cc_start: 0.7264 (t80) cc_final: 0.6905 (t80) REVERT: N 300 ARG cc_start: 0.6951 (tpp80) cc_final: 0.6679 (tpp80) outliers start: 243 outliers final: 140 residues processed: 1454 average time/residue: 0.2499 time to fit residues: 560.0371 Evaluate side-chains 1476 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 188 poor density : 1288 time to evaluate : 1.277 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 31 ARG Chi-restraints excluded: chain A residue 57 THR Chi-restraints excluded: chain A residue 100 GLU Chi-restraints excluded: chain A residue 262 GLU Chi-restraints excluded: chain B residue 39 GLU Chi-restraints excluded: chain B residue 81 HIS Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 96 GLU Chi-restraints excluded: chain B residue 105 LEU Chi-restraints excluded: chain B residue 123 ILE Chi-restraints excluded: chain B residue 190 ILE Chi-restraints excluded: chain B residue 191 GLN Chi-restraints excluded: chain B residue 208 THR Chi-restraints excluded: chain B residue 217 LEU Chi-restraints excluded: chain B residue 233 LYS Chi-restraints excluded: chain B residue 248 LEU Chi-restraints excluded: chain B residue 258 ASP Chi-restraints excluded: chain B residue 262 GLU Chi-restraints excluded: chain B residue 297 ASP Chi-restraints excluded: chain C residue 41 GLU Chi-restraints excluded: chain C residue 82 ILE Chi-restraints excluded: chain C residue 100 GLU Chi-restraints excluded: chain C residue 110 THR Chi-restraints excluded: chain C residue 121 GLU Chi-restraints excluded: chain C residue 122 LEU Chi-restraints excluded: chain C residue 130 LEU Chi-restraints excluded: chain C residue 148 LEU Chi-restraints excluded: chain C residue 159 LEU Chi-restraints excluded: chain C residue 208 THR Chi-restraints excluded: chain C residue 258 ASP Chi-restraints excluded: chain C residue 262 GLU Chi-restraints excluded: chain D residue 19 THR Chi-restraints excluded: chain D residue 29 MET Chi-restraints excluded: chain D residue 35 LEU Chi-restraints excluded: chain D residue 39 GLU Chi-restraints excluded: chain D residue 40 SER Chi-restraints excluded: chain D residue 51 SER Chi-restraints excluded: chain D residue 81 HIS Chi-restraints excluded: chain D residue 101 MET Chi-restraints excluded: chain D residue 116 THR Chi-restraints excluded: chain D residue 131 ILE Chi-restraints excluded: chain D residue 208 THR Chi-restraints excluded: chain D residue 213 LEU Chi-restraints excluded: chain D residue 229 SER Chi-restraints excluded: chain D residue 248 LEU Chi-restraints excluded: chain D residue 258 ASP Chi-restraints excluded: chain D residue 262 GLU Chi-restraints excluded: chain D residue 265 THR Chi-restraints excluded: chain D residue 296 GLU Chi-restraints excluded: chain E residue 19 THR Chi-restraints excluded: chain E residue 39 GLU Chi-restraints excluded: chain E residue 41 GLU Chi-restraints excluded: chain E residue 46 MET Chi-restraints excluded: chain E residue 53 VAL Chi-restraints excluded: chain E residue 82 ILE Chi-restraints excluded: chain E residue 112 LEU Chi-restraints excluded: chain E residue 114 ARG Chi-restraints excluded: chain E residue 148 LEU Chi-restraints excluded: chain E residue 149 THR Chi-restraints excluded: chain E residue 183 GLN Chi-restraints excluded: chain E residue 189 SER Chi-restraints excluded: chain E residue 208 THR Chi-restraints excluded: chain E residue 211 GLU Chi-restraints excluded: chain E residue 217 LEU Chi-restraints excluded: chain E residue 230 LEU Chi-restraints excluded: chain E residue 233 LYS Chi-restraints excluded: chain E residue 253 SER Chi-restraints excluded: chain E residue 258 ASP Chi-restraints excluded: chain E residue 261 HIS Chi-restraints excluded: chain E residue 275 LEU Chi-restraints excluded: chain E residue 294 VAL Chi-restraints excluded: chain E residue 311 TYR Chi-restraints excluded: chain F residue 39 GLU Chi-restraints excluded: chain F residue 40 SER Chi-restraints excluded: chain F residue 59 ILE Chi-restraints excluded: chain F residue 82 ILE Chi-restraints excluded: chain F residue 91 VAL Chi-restraints excluded: chain F residue 92 ASP Chi-restraints excluded: chain F residue 105 LEU Chi-restraints excluded: chain F residue 115 LEU Chi-restraints excluded: chain F residue 123 ILE Chi-restraints excluded: chain F residue 166 ILE Chi-restraints excluded: chain F residue 231 GLN Chi-restraints excluded: chain F residue 262 GLU Chi-restraints excluded: chain F residue 265 THR Chi-restraints excluded: chain F residue 270 VAL Chi-restraints excluded: chain F residue 311 TYR Chi-restraints excluded: chain G residue 82 ILE Chi-restraints excluded: chain G residue 92 ASP Chi-restraints excluded: chain G residue 99 VAL Chi-restraints excluded: chain G residue 121 GLU Chi-restraints excluded: chain G residue 132 ILE Chi-restraints excluded: chain G residue 134 ASP Chi-restraints excluded: chain G residue 184 LEU Chi-restraints excluded: chain G residue 208 THR Chi-restraints excluded: chain G residue 262 GLU Chi-restraints excluded: chain H residue 17 VAL Chi-restraints excluded: chain H residue 39 GLU Chi-restraints excluded: chain H residue 45 MET Chi-restraints excluded: chain H residue 79 VAL Chi-restraints excluded: chain H residue 81 HIS Chi-restraints excluded: chain H residue 84 LEU Chi-restraints excluded: chain H residue 119 LEU Chi-restraints excluded: chain H residue 134 ASP Chi-restraints excluded: chain H residue 205 VAL Chi-restraints excluded: chain H residue 262 GLU Chi-restraints excluded: chain H residue 270 VAL Chi-restraints excluded: chain H residue 277 SER Chi-restraints excluded: chain I residue 39 GLU Chi-restraints excluded: chain I residue 84 LEU Chi-restraints excluded: chain I residue 98 LEU Chi-restraints excluded: chain I residue 100 GLU Chi-restraints excluded: chain I residue 133 ILE Chi-restraints excluded: chain I residue 147 VAL Chi-restraints excluded: chain I residue 149 THR Chi-restraints excluded: chain I residue 175 LYS Chi-restraints excluded: chain I residue 220 GLU Chi-restraints excluded: chain I residue 242 MET Chi-restraints excluded: chain I residue 258 ASP Chi-restraints excluded: chain I residue 262 GLU Chi-restraints excluded: chain J residue 81 HIS Chi-restraints excluded: chain J residue 122 LEU Chi-restraints excluded: chain J residue 132 ILE Chi-restraints excluded: chain J residue 134 ASP Chi-restraints excluded: chain J residue 151 VAL Chi-restraints excluded: chain J residue 189 SER Chi-restraints excluded: chain J residue 208 THR Chi-restraints excluded: chain J residue 234 LEU Chi-restraints excluded: chain J residue 239 GLN Chi-restraints excluded: chain J residue 258 ASP Chi-restraints excluded: chain J residue 262 GLU Chi-restraints excluded: chain J residue 269 PHE Chi-restraints excluded: chain J residue 273 SER Chi-restraints excluded: chain J residue 288 PHE Chi-restraints excluded: chain K residue 19 THR Chi-restraints excluded: chain K residue 81 HIS Chi-restraints excluded: chain K residue 82 ILE Chi-restraints excluded: chain K residue 116 THR Chi-restraints excluded: chain K residue 126 VAL Chi-restraints excluded: chain K residue 130 LEU Chi-restraints excluded: chain K residue 155 LEU Chi-restraints excluded: chain K residue 190 ILE Chi-restraints excluded: chain K residue 192 VAL Chi-restraints excluded: chain K residue 217 LEU Chi-restraints excluded: chain K residue 275 LEU Chi-restraints excluded: chain L residue 41 GLU Chi-restraints excluded: chain L residue 63 LEU Chi-restraints excluded: chain L residue 82 ILE Chi-restraints excluded: chain L residue 100 GLU Chi-restraints excluded: chain L residue 123 ILE Chi-restraints excluded: chain L residue 131 ILE Chi-restraints excluded: chain L residue 147 VAL Chi-restraints excluded: chain L residue 213 LEU Chi-restraints excluded: chain L residue 233 LYS Chi-restraints excluded: chain L residue 254 ILE Chi-restraints excluded: chain L residue 262 GLU Chi-restraints excluded: chain M residue 31 ARG Chi-restraints excluded: chain M residue 47 VAL Chi-restraints excluded: chain M residue 65 GLN Chi-restraints excluded: chain M residue 115 LEU Chi-restraints excluded: chain M residue 118 ARG Chi-restraints excluded: chain M residue 133 ILE Chi-restraints excluded: chain M residue 183 GLN Chi-restraints excluded: chain M residue 190 ILE Chi-restraints excluded: chain M residue 208 THR Chi-restraints excluded: chain M residue 215 LYS Chi-restraints excluded: chain M residue 232 LYS Chi-restraints excluded: chain M residue 234 LEU Chi-restraints excluded: chain M residue 248 LEU Chi-restraints excluded: chain M residue 262 GLU Chi-restraints excluded: chain M residue 286 ASN Chi-restraints excluded: chain M residue 300 ARG Chi-restraints excluded: chain N residue 31 ARG Chi-restraints excluded: chain N residue 41 GLU Chi-restraints excluded: chain N residue 53 VAL Chi-restraints excluded: chain N residue 56 THR Chi-restraints excluded: chain N residue 59 ILE Chi-restraints excluded: chain N residue 82 ILE Chi-restraints excluded: chain N residue 100 GLU Chi-restraints excluded: chain N residue 173 TYR Chi-restraints excluded: chain N residue 211 GLU Chi-restraints excluded: chain N residue 234 LEU Chi-restraints excluded: chain N residue 235 TYR Chi-restraints excluded: chain N residue 258 ASP Chi-restraints excluded: chain N residue 262 GLU Chi-restraints excluded: chain N residue 265 THR Chi-restraints excluded: chain N residue 275 LEU Chi-restraints excluded: chain N residue 314 HIS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 440 random chunks: chunk 250 optimal weight: 0.9980 chunk 101 optimal weight: 1.9990 chunk 55 optimal weight: 0.9980 chunk 397 optimal weight: 9.9990 chunk 214 optimal weight: 0.0770 chunk 83 optimal weight: 1.9990 chunk 2 optimal weight: 0.9990 chunk 254 optimal weight: 6.9990 chunk 433 optimal weight: 1.9990 chunk 115 optimal weight: 0.0970 chunk 173 optimal weight: 7.9990 overall best weight: 0.6338 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 251 GLN B 81 HIS B 231 GLN C 153 ASN ** C 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 81 HIS ** E 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 231 GLN ** G 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 185 HIS ** H 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 160 ASN J 239 GLN ** L 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 81 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 145 ASN M 160 ASN M 179 GLN M 191 GLN ** M 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 185 HIS N 314 HIS Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4355 r_free = 0.4355 target = 0.172416 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3928 r_free = 0.3928 target = 0.139333 restraints weight = 70775.484| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 38)----------------| | r_work = 0.3988 r_free = 0.3988 target = 0.143983 restraints weight = 38641.591| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 43)----------------| | r_work = 0.4028 r_free = 0.4028 target = 0.147215 restraints weight = 24847.092| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 42)----------------| | r_work = 0.4056 r_free = 0.4056 target = 0.149396 restraints weight = 17772.871| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 29)----------------| | r_work = 0.4070 r_free = 0.4070 target = 0.150592 restraints weight = 13919.424| |-----------------------------------------------------------------------------| r_work (final): 0.4064 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6642 moved from start: 0.5254 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.055 37270 Z= 0.143 Angle : 0.785 17.888 50798 Z= 0.387 Chirality : 0.046 0.228 5678 Planarity : 0.005 0.059 6232 Dihedral : 16.148 94.645 6107 Min Nonbonded Distance : 2.394 Molprobity Statistics. All-atom Clashscore : 15.21 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.56 % Favored : 92.44 % Rotamer: Outliers : 5.94 % Allowed : 33.61 % Favored : 60.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.45 % Twisted General : 0.07 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.30 (0.13), residues: 4326 helix: 0.04 (0.11), residues: 2296 sheet: -1.71 (0.26), residues: 476 loop : -1.83 (0.16), residues: 1554 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG L 143 TYR 0.046 0.002 TYR H 212 PHE 0.034 0.002 PHE J 271 TRP 0.011 0.001 TRP G 284 HIS 0.024 0.001 HIS D 81 Details of bonding type rmsd covalent geometry : bond 0.00336 (37268) covalent geometry : angle 0.78519 (50798) hydrogen bonds : bond 0.03339 ( 1481) hydrogen bonds : angle 4.06059 ( 4320) Misc. bond : bond 0.00039 ( 2) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8652 Ramachandran restraints generated. 4326 Oldfield, 0 Emsley, 4326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8652 Ramachandran restraints generated. 4326 Oldfield, 0 Emsley, 4326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1535 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 223 poor density : 1312 time to evaluate : 1.248 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 24 LYS cc_start: 0.8745 (ptmt) cc_final: 0.8346 (ptmm) REVERT: A 26 LEU cc_start: 0.7661 (tt) cc_final: 0.6640 (pp) REVERT: A 60 LYS cc_start: 0.8328 (mmmt) cc_final: 0.7936 (mmmt) REVERT: A 89 LYS cc_start: 0.7999 (mmmt) cc_final: 0.7506 (mmmt) REVERT: A 117 LYS cc_start: 0.8503 (tmtt) cc_final: 0.8230 (tmtt) REVERT: A 135 GLU cc_start: 0.5387 (pt0) cc_final: 0.4985 (pt0) REVERT: A 153 ASN cc_start: 0.8815 (m110) cc_final: 0.8554 (m110) REVERT: A 156 LYS cc_start: 0.8662 (ttpp) cc_final: 0.8332 (ttpp) REVERT: A 157 MET cc_start: 0.8033 (ttp) cc_final: 0.7665 (ttp) REVERT: A 158 ILE cc_start: 0.8894 (tp) cc_final: 0.8377 (mm) REVERT: A 185 HIS cc_start: 0.7129 (t70) cc_final: 0.6757 (t-170) REVERT: A 212 TYR cc_start: 0.7722 (m-10) cc_final: 0.7461 (m-10) REVERT: A 241 ASN cc_start: 0.7165 (t0) cc_final: 0.6711 (t0) REVERT: B 11 ARG cc_start: 0.7101 (OUTLIER) cc_final: 0.6397 (tmm-80) REVERT: B 13 LYS cc_start: 0.8613 (tptt) cc_final: 0.8265 (tptt) REVERT: B 17 VAL cc_start: 0.7320 (m) cc_final: 0.6805 (p) REVERT: B 24 LYS cc_start: 0.8351 (tttt) cc_final: 0.7978 (ttpt) REVERT: B 28 TYR cc_start: 0.8014 (m-10) cc_final: 0.7520 (m-10) REVERT: B 31 ARG cc_start: 0.7617 (ttt90) cc_final: 0.7158 (ttt90) REVERT: B 41 GLU cc_start: 0.7535 (tp30) cc_final: 0.7016 (tp30) REVERT: B 80 LEU cc_start: 0.8604 (mp) cc_final: 0.7499 (tt) REVERT: B 101 MET cc_start: 0.7104 (ptt) cc_final: 0.6664 (pmm) REVERT: B 123 ILE cc_start: 0.8981 (OUTLIER) cc_final: 0.8701 (tp) REVERT: B 129 LYS cc_start: 0.8375 (ttpp) cc_final: 0.7828 (ttpp) REVERT: B 134 ASP cc_start: 0.6047 (t0) cc_final: 0.5375 (t0) REVERT: B 135 GLU cc_start: 0.7025 (mm-30) cc_final: 0.6335 (mm-30) REVERT: B 137 GLN cc_start: 0.8108 (pm20) cc_final: 0.7641 (pm20) REVERT: B 138 HIS cc_start: 0.8039 (m-70) cc_final: 0.7682 (m170) REVERT: B 157 MET cc_start: 0.7345 (ttp) cc_final: 0.6857 (ttp) REVERT: B 161 LYS cc_start: 0.8002 (mtmm) cc_final: 0.6938 (mtmm) REVERT: B 168 ILE cc_start: 0.7781 (mt) cc_final: 0.7268 (pt) REVERT: B 171 MET cc_start: 0.6564 (mmm) cc_final: 0.6363 (mmm) REVERT: B 179 GLN cc_start: 0.8025 (mp10) cc_final: 0.7250 (mp10) REVERT: B 185 HIS cc_start: 0.7514 (t70) cc_final: 0.6964 (t70) REVERT: B 191 GLN cc_start: 0.8412 (OUTLIER) cc_final: 0.8149 (pm20) REVERT: B 210 LEU cc_start: 0.7947 (mt) cc_final: 0.6977 (tt) REVERT: B 214 ASP cc_start: 0.7966 (m-30) cc_final: 0.7131 (m-30) REVERT: B 241 ASN cc_start: 0.6604 (t0) cc_final: 0.6260 (t0) REVERT: B 242 MET cc_start: 0.7543 (tpp) cc_final: 0.7142 (ttt) REVERT: B 258 ASP cc_start: 0.6695 (OUTLIER) cc_final: 0.6279 (m-30) REVERT: B 271 PHE cc_start: 0.7667 (t80) cc_final: 0.7046 (t80) REVERT: B 274 LYS cc_start: 0.8893 (mttt) cc_final: 0.8639 (mmmt) REVERT: C 8 ARG cc_start: 0.7918 (mtp85) cc_final: 0.7573 (mtm-85) REVERT: C 14 ARG cc_start: 0.6538 (mtm110) cc_final: 0.6212 (mtm110) REVERT: C 29 MET cc_start: 0.7379 (mtp) cc_final: 0.6992 (mtp) REVERT: C 33 ARG cc_start: 0.7681 (mtp-110) cc_final: 0.7183 (ptm160) REVERT: C 40 SER cc_start: 0.8818 (m) cc_final: 0.8488 (p) REVERT: C 44 CYS cc_start: 0.7232 (m) cc_final: 0.6996 (m) REVERT: C 60 LYS cc_start: 0.7694 (mmmt) cc_final: 0.7380 (ttmm) REVERT: C 61 LYS cc_start: 0.8421 (tppt) cc_final: 0.8050 (tppt) REVERT: C 89 LYS cc_start: 0.8419 (mmmt) cc_final: 0.8034 (mmmt) REVERT: C 98 LEU cc_start: 0.8438 (tp) cc_final: 0.8092 (tp) REVERT: C 117 LYS cc_start: 0.8675 (tmtt) cc_final: 0.7972 (tmtt) REVERT: C 128 VAL cc_start: 0.8782 (t) cc_final: 0.8344 (p) REVERT: C 134 ASP cc_start: 0.6753 (m-30) cc_final: 0.6260 (m-30) REVERT: C 135 GLU cc_start: 0.6887 (mm-30) cc_final: 0.6406 (mm-30) REVERT: C 150 GLN cc_start: 0.8624 (mt0) cc_final: 0.8038 (mt0) REVERT: C 153 ASN cc_start: 0.8358 (m-40) cc_final: 0.7597 (m-40) REVERT: C 171 MET cc_start: 0.6872 (tpp) cc_final: 0.6608 (tpp) REVERT: C 176 VAL cc_start: 0.8680 (m) cc_final: 0.8452 (p) REVERT: C 191 GLN cc_start: 0.7749 (mp10) cc_final: 0.6871 (mp10) REVERT: C 211 GLU cc_start: 0.7405 (pp20) cc_final: 0.7094 (pp20) REVERT: C 235 TYR cc_start: 0.6300 (t80) cc_final: 0.6075 (t80) REVERT: C 241 ASN cc_start: 0.7553 (t0) cc_final: 0.7194 (t0) REVERT: C 251 GLN cc_start: 0.8192 (mm-40) cc_final: 0.7540 (mm110) REVERT: C 258 ASP cc_start: 0.5448 (OUTLIER) cc_final: 0.5212 (m-30) REVERT: C 271 PHE cc_start: 0.7471 (t80) cc_final: 0.7248 (t80) REVERT: C 279 ASP cc_start: 0.6462 (m-30) cc_final: 0.6021 (m-30) REVERT: D 8 ARG cc_start: 0.8062 (ptp-110) cc_final: 0.7744 (ptp-110) REVERT: D 29 MET cc_start: 0.7128 (OUTLIER) cc_final: 0.6664 (mmp) REVERT: D 31 ARG cc_start: 0.7338 (ttt90) cc_final: 0.7079 (ttp80) REVERT: D 33 ARG cc_start: 0.7929 (tmm-80) cc_final: 0.7424 (ttp80) REVERT: D 36 SER cc_start: 0.8652 (m) cc_final: 0.8436 (m) REVERT: D 37 ASP cc_start: 0.7106 (p0) cc_final: 0.6834 (p0) REVERT: D 41 GLU cc_start: 0.7356 (mp0) cc_final: 0.6983 (pm20) REVERT: D 60 LYS cc_start: 0.7989 (mmmt) cc_final: 0.7735 (mmtp) REVERT: D 61 LYS cc_start: 0.8451 (tppt) cc_final: 0.7673 (tppt) REVERT: D 64 ASN cc_start: 0.8599 (t0) cc_final: 0.8293 (t0) REVERT: D 86 ASP cc_start: 0.7075 (t70) cc_final: 0.6807 (t70) REVERT: D 87 ASN cc_start: 0.8387 (m110) cc_final: 0.8009 (m110) REVERT: D 95 ARG cc_start: 0.8357 (ptp-110) cc_final: 0.8027 (mtp85) REVERT: D 135 GLU cc_start: 0.6666 (mm-30) cc_final: 0.6227 (mm-30) REVERT: D 156 LYS cc_start: 0.8417 (ttpp) cc_final: 0.7902 (ttpp) REVERT: D 171 MET cc_start: 0.7269 (mmm) cc_final: 0.7047 (mtm) REVERT: D 173 TYR cc_start: 0.8212 (p90) cc_final: 0.7698 (p90) REVERT: D 175 LYS cc_start: 0.8270 (ttmt) cc_final: 0.7991 (ttmt) REVERT: D 181 ASN cc_start: 0.7872 (t0) cc_final: 0.7563 (p0) REVERT: D 188 PHE cc_start: 0.7298 (m-10) cc_final: 0.7056 (m-10) REVERT: D 191 GLN cc_start: 0.7328 (mp10) cc_final: 0.6747 (mp10) REVERT: D 212 TYR cc_start: 0.7484 (m-10) cc_final: 0.6948 (m-10) REVERT: D 213 LEU cc_start: 0.8105 (OUTLIER) cc_final: 0.7894 (tt) REVERT: D 241 ASN cc_start: 0.7465 (m-40) cc_final: 0.7070 (m-40) REVERT: D 248 LEU cc_start: 0.7260 (OUTLIER) cc_final: 0.6977 (tp) REVERT: D 258 ASP cc_start: 0.6880 (OUTLIER) cc_final: 0.6463 (m-30) REVERT: D 261 HIS cc_start: 0.6670 (m90) cc_final: 0.6310 (m-70) REVERT: D 265 THR cc_start: 0.6979 (OUTLIER) cc_final: 0.6604 (p) REVERT: D 271 PHE cc_start: 0.7966 (t80) cc_final: 0.7523 (t80) REVERT: D 296 GLU cc_start: 0.7082 (OUTLIER) cc_final: 0.6748 (tm-30) REVERT: D 308 TRP cc_start: 0.7823 (m100) cc_final: 0.7174 (m100) REVERT: E 23 ARG cc_start: 0.7838 (ptp90) cc_final: 0.7096 (ptt-90) REVERT: E 41 GLU cc_start: 0.7103 (OUTLIER) cc_final: 0.6730 (tp30) REVERT: E 59 ILE cc_start: 0.8165 (mt) cc_final: 0.7864 (mm) REVERT: E 61 LYS cc_start: 0.8296 (tppt) cc_final: 0.7972 (tppt) REVERT: E 95 ARG cc_start: 0.7915 (mtm110) cc_final: 0.7439 (ptp90) REVERT: E 109 GLU cc_start: 0.6703 (pm20) cc_final: 0.6073 (pm20) REVERT: E 118 ARG cc_start: 0.8033 (ttm170) cc_final: 0.7039 (mtp85) REVERT: E 121 GLU cc_start: 0.7305 (pp20) cc_final: 0.6907 (pp20) REVERT: E 124 PRO cc_start: 0.8482 (Cg_exo) cc_final: 0.8220 (Cg_endo) REVERT: E 129 LYS cc_start: 0.8472 (mmtt) cc_final: 0.8101 (mmtt) REVERT: E 137 GLN cc_start: 0.8084 (pm20) cc_final: 0.7772 (pm20) REVERT: E 146 ARG cc_start: 0.7585 (ptm160) cc_final: 0.7210 (ptm-80) REVERT: E 156 LYS cc_start: 0.8200 (tptt) cc_final: 0.7855 (tptt) REVERT: E 157 MET cc_start: 0.8070 (ttp) cc_final: 0.7772 (ttp) REVERT: E 175 LYS cc_start: 0.8568 (ptmt) cc_final: 0.8009 (ttmm) REVERT: E 176 VAL cc_start: 0.8428 (m) cc_final: 0.8025 (p) REVERT: E 179 GLN cc_start: 0.6995 (mm-40) cc_final: 0.6741 (mm-40) REVERT: E 183 GLN cc_start: 0.8038 (OUTLIER) cc_final: 0.7580 (pt0) REVERT: E 191 GLN cc_start: 0.6523 (mt0) cc_final: 0.5864 (mt0) REVERT: E 210 LEU cc_start: 0.8213 (mt) cc_final: 0.7704 (mt) REVERT: E 211 GLU cc_start: 0.7560 (OUTLIER) cc_final: 0.7085 (pp20) REVERT: E 217 LEU cc_start: 0.7852 (OUTLIER) cc_final: 0.7363 (mp) REVERT: E 233 LYS cc_start: 0.7421 (OUTLIER) cc_final: 0.7051 (pttm) REVERT: E 255 GLU cc_start: 0.7187 (mt-10) cc_final: 0.6891 (mt-10) REVERT: E 277 SER cc_start: 0.7612 (p) cc_final: 0.7359 (t) REVERT: E 282 ASN cc_start: 0.7616 (p0) cc_final: 0.7339 (p0) REVERT: F 8 ARG cc_start: 0.8274 (ttm-80) cc_final: 0.8046 (mmm-85) REVERT: F 13 LYS cc_start: 0.8731 (tptt) cc_final: 0.8254 (tptm) REVERT: F 23 ARG cc_start: 0.8162 (mtm110) cc_final: 0.7716 (mtm-85) REVERT: F 26 LEU cc_start: 0.7871 (mt) cc_final: 0.7458 (pp) REVERT: F 32 CYS cc_start: 0.8461 (m) cc_final: 0.7739 (m) REVERT: F 45 MET cc_start: 0.7591 (ttm) cc_final: 0.6814 (ptp) REVERT: F 95 ARG cc_start: 0.8277 (ptt180) cc_final: 0.8044 (ptp90) REVERT: F 96 GLU cc_start: 0.7480 (pp20) cc_final: 0.7158 (pp20) REVERT: F 138 HIS cc_start: 0.7710 (m-70) cc_final: 0.6753 (m-70) REVERT: F 141 GLU cc_start: 0.6967 (mm-30) cc_final: 0.6117 (tm-30) REVERT: F 150 GLN cc_start: 0.7453 (mm-40) cc_final: 0.6873 (mm110) REVERT: F 155 LEU cc_start: 0.8680 (mt) cc_final: 0.8437 (mt) REVERT: F 156 LYS cc_start: 0.8270 (ttpp) cc_final: 0.7879 (ttmm) REVERT: F 161 LYS cc_start: 0.8645 (ttmm) cc_final: 0.8377 (mmmm) REVERT: F 171 MET cc_start: 0.7070 (mmm) cc_final: 0.6327 (mmm) REVERT: F 175 LYS cc_start: 0.8109 (ptmt) cc_final: 0.7159 (ptmt) REVERT: F 179 GLN cc_start: 0.8365 (mt0) cc_final: 0.7668 (mt0) REVERT: F 191 GLN cc_start: 0.6068 (mp10) cc_final: 0.5666 (mp-120) REVERT: F 233 LYS cc_start: 0.8090 (pttm) cc_final: 0.7815 (mtmm) REVERT: F 255 GLU cc_start: 0.8243 (tt0) cc_final: 0.7839 (tt0) REVERT: F 269 PHE cc_start: 0.7070 (t80) cc_final: 0.6504 (t80) REVERT: F 271 PHE cc_start: 0.7646 (t80) cc_final: 0.7427 (t80) REVERT: G 11 ARG cc_start: 0.7807 (tmm-80) cc_final: 0.7231 (tmm-80) REVERT: G 29 MET cc_start: 0.6968 (mtp) cc_final: 0.6229 (mtp) REVERT: G 60 LYS cc_start: 0.8171 (mmmt) cc_final: 0.7630 (tptp) REVERT: G 61 LYS cc_start: 0.8236 (tppt) cc_final: 0.7303 (tppt) REVERT: G 84 LEU cc_start: 0.6487 (tp) cc_final: 0.6198 (tt) REVERT: G 95 ARG cc_start: 0.8085 (ptt180) cc_final: 0.7682 (mtm110) REVERT: G 134 ASP cc_start: 0.5964 (OUTLIER) cc_final: 0.5394 (m-30) REVERT: G 141 GLU cc_start: 0.6783 (tp30) cc_final: 0.6407 (tp30) REVERT: G 171 MET cc_start: 0.7179 (mmm) cc_final: 0.6791 (mmm) REVERT: G 206 PHE cc_start: 0.6856 (p90) cc_final: 0.6269 (p90) REVERT: G 210 LEU cc_start: 0.8047 (mt) cc_final: 0.6535 (tt) REVERT: G 214 ASP cc_start: 0.7481 (m-30) cc_final: 0.6976 (m-30) REVERT: G 241 ASN cc_start: 0.6813 (OUTLIER) cc_final: 0.6340 (p0) REVERT: G 263 THR cc_start: 0.6759 (t) cc_final: 0.6440 (m) REVERT: H 11 ARG cc_start: 0.7667 (tmm-80) cc_final: 0.7087 (tmm-80) REVERT: H 17 VAL cc_start: 0.5558 (OUTLIER) cc_final: 0.4720 (m) REVERT: H 46 MET cc_start: 0.4393 (pmm) cc_final: 0.3963 (pmm) REVERT: H 60 LYS cc_start: 0.8624 (mmmt) cc_final: 0.7845 (mmmm) REVERT: H 65 GLN cc_start: 0.8221 (pt0) cc_final: 0.7847 (pp30) REVERT: H 101 MET cc_start: 0.4794 (ppp) cc_final: 0.4351 (ppp) REVERT: H 117 LYS cc_start: 0.8409 (tmtt) cc_final: 0.8014 (tmtt) REVERT: H 118 ARG cc_start: 0.7887 (ttm170) cc_final: 0.7074 (ttm170) REVERT: H 121 GLU cc_start: 0.6752 (pp20) cc_final: 0.6358 (pp20) REVERT: H 128 VAL cc_start: 0.7392 (t) cc_final: 0.6507 (m) REVERT: H 146 ARG cc_start: 0.7187 (mmp80) cc_final: 0.6979 (mmp80) REVERT: H 153 ASN cc_start: 0.8253 (m-40) cc_final: 0.7830 (m-40) REVERT: H 154 TRP cc_start: 0.7877 (t-100) cc_final: 0.7462 (t-100) REVERT: H 190 ILE cc_start: 0.7412 (mt) cc_final: 0.7049 (pt) REVERT: I 46 MET cc_start: 0.5551 (tpt) cc_final: 0.5046 (tmm) REVERT: I 61 LYS cc_start: 0.8126 (tppt) cc_final: 0.7626 (tppt) REVERT: I 100 GLU cc_start: 0.7448 (OUTLIER) cc_final: 0.7176 (tm-30) REVERT: I 101 MET cc_start: 0.6670 (ppp) cc_final: 0.5855 (ppp) REVERT: I 122 LEU cc_start: 0.7182 (OUTLIER) cc_final: 0.6853 (tt) REVERT: I 135 GLU cc_start: 0.5379 (mm-30) cc_final: 0.4696 (mm-30) REVERT: I 156 LYS cc_start: 0.8451 (ttpp) cc_final: 0.8172 (ttpp) REVERT: I 157 MET cc_start: 0.7240 (ttp) cc_final: 0.6841 (ttp) REVERT: I 161 LYS cc_start: 0.8363 (mtmm) cc_final: 0.7816 (ttmm) REVERT: I 171 MET cc_start: 0.7443 (mmm) cc_final: 0.7157 (mmm) REVERT: I 212 TYR cc_start: 0.6894 (m-10) cc_final: 0.6550 (m-10) REVERT: I 247 ASN cc_start: 0.7575 (t0) cc_final: 0.7339 (t0) REVERT: I 258 ASP cc_start: 0.6690 (OUTLIER) cc_final: 0.6438 (m-30) REVERT: I 271 PHE cc_start: 0.7585 (t80) cc_final: 0.6841 (t80) REVERT: I 280 LYS cc_start: 0.8396 (mmmt) cc_final: 0.7851 (mmtp) REVERT: I 300 ARG cc_start: 0.7279 (ttp80) cc_final: 0.6827 (ttp80) REVERT: J 14 ARG cc_start: 0.6167 (mtt90) cc_final: 0.5320 (mpt180) REVERT: J 29 MET cc_start: 0.7300 (mtp) cc_final: 0.6887 (mtp) REVERT: J 60 LYS cc_start: 0.8366 (mmmt) cc_final: 0.7897 (mmmm) REVERT: J 83 GLU cc_start: 0.6355 (pm20) cc_final: 0.5911 (pm20) REVERT: J 84 LEU cc_start: 0.8641 (tp) cc_final: 0.8391 (tp) REVERT: J 86 ASP cc_start: 0.7161 (t0) cc_final: 0.6944 (t0) REVERT: J 89 LYS cc_start: 0.8280 (mmmt) cc_final: 0.7736 (ttmm) REVERT: J 100 GLU cc_start: 0.7672 (tm-30) cc_final: 0.7380 (tm-30) REVERT: J 117 LYS cc_start: 0.8523 (tmtt) cc_final: 0.8206 (tmtt) REVERT: J 119 LEU cc_start: 0.8836 (tp) cc_final: 0.8497 (tt) REVERT: J 121 GLU cc_start: 0.7891 (pp20) cc_final: 0.7462 (pp20) REVERT: J 122 LEU cc_start: 0.8701 (OUTLIER) cc_final: 0.8274 (mp) REVERT: J 134 ASP cc_start: 0.6900 (OUTLIER) cc_final: 0.6636 (t70) REVERT: J 151 VAL cc_start: 0.8823 (OUTLIER) cc_final: 0.8540 (t) REVERT: J 156 LYS cc_start: 0.8305 (ttpp) cc_final: 0.7964 (ttmm) REVERT: J 157 MET cc_start: 0.7435 (ttp) cc_final: 0.7128 (ttp) REVERT: J 161 LYS cc_start: 0.8482 (mtmm) cc_final: 0.7650 (mtmm) REVERT: J 175 LYS cc_start: 0.8308 (ptmt) cc_final: 0.7802 (ptmt) REVERT: J 184 LEU cc_start: 0.8408 (mt) cc_final: 0.8176 (mt) REVERT: J 187 ARG cc_start: 0.7310 (mtt90) cc_final: 0.7007 (mtt90) REVERT: J 189 SER cc_start: 0.7478 (OUTLIER) cc_final: 0.6991 (t) REVERT: J 193 GLU cc_start: 0.7009 (tp30) cc_final: 0.6657 (tp30) REVERT: J 207 LYS cc_start: 0.8786 (mmtm) cc_final: 0.8561 (mmtm) REVERT: J 232 LYS cc_start: 0.8468 (mmtm) cc_final: 0.7925 (mmtm) REVERT: J 233 LYS cc_start: 0.7924 (ptpt) cc_final: 0.7710 (ptpp) REVERT: J 242 MET cc_start: 0.7756 (tpp) cc_final: 0.7433 (ttt) REVERT: J 258 ASP cc_start: 0.6727 (OUTLIER) cc_final: 0.6197 (m-30) REVERT: J 288 PHE cc_start: 0.6039 (OUTLIER) cc_final: 0.5528 (t80) REVERT: K 16 PHE cc_start: 0.7557 (t80) cc_final: 0.7233 (t80) REVERT: K 22 VAL cc_start: 0.8005 (t) cc_final: 0.7750 (p) REVERT: K 26 LEU cc_start: 0.8865 (mt) cc_final: 0.8383 (mt) REVERT: K 29 MET cc_start: 0.6956 (mtp) cc_final: 0.6502 (mtp) REVERT: K 30 ASP cc_start: 0.7632 (m-30) cc_final: 0.7338 (m-30) REVERT: K 60 LYS cc_start: 0.8199 (mmmt) cc_final: 0.7736 (mmmt) REVERT: K 61 LYS cc_start: 0.8414 (tppt) cc_final: 0.7986 (tppt) REVERT: K 62 TYR cc_start: 0.8220 (t80) cc_final: 0.7776 (t80) REVERT: K 86 ASP cc_start: 0.7331 (t70) cc_final: 0.7055 (t70) REVERT: K 87 ASN cc_start: 0.7814 (m110) cc_final: 0.7559 (m-40) REVERT: K 98 LEU cc_start: 0.8286 (tp) cc_final: 0.7953 (tt) REVERT: K 117 LYS cc_start: 0.8659 (tmtt) cc_final: 0.8058 (tmtt) REVERT: K 118 ARG cc_start: 0.7669 (ttm170) cc_final: 0.7058 (ttm170) REVERT: K 121 GLU cc_start: 0.7397 (pp20) cc_final: 0.6530 (pp20) REVERT: K 156 LYS cc_start: 0.7983 (tttp) cc_final: 0.7500 (tttt) REVERT: K 161 LYS cc_start: 0.9025 (tppp) cc_final: 0.8472 (ttmm) REVERT: K 171 MET cc_start: 0.7551 (mmm) cc_final: 0.7203 (mmm) REVERT: K 175 LYS cc_start: 0.8178 (ptmt) cc_final: 0.7793 (ptmm) REVERT: K 179 GLN cc_start: 0.7951 (mm-40) cc_final: 0.7350 (mp10) REVERT: K 183 GLN cc_start: 0.7274 (pm20) cc_final: 0.6765 (pm20) REVERT: K 187 ARG cc_start: 0.7276 (ttm170) cc_final: 0.6517 (ttm170) REVERT: K 217 LEU cc_start: 0.7143 (OUTLIER) cc_final: 0.6857 (mt) REVERT: K 243 ARG cc_start: 0.7818 (ttm-80) cc_final: 0.7278 (ttm-80) REVERT: K 261 HIS cc_start: 0.6376 (m90) cc_final: 0.5984 (m90) REVERT: K 279 ASP cc_start: 0.7992 (p0) cc_final: 0.7427 (t0) REVERT: K 285 LYS cc_start: 0.8164 (tptt) cc_final: 0.7851 (tptm) REVERT: L 14 ARG cc_start: 0.6732 (ptp-110) cc_final: 0.6465 (mtt90) REVERT: L 24 LYS cc_start: 0.8150 (ptpt) cc_final: 0.7947 (ptpp) REVERT: L 29 MET cc_start: 0.7855 (mtp) cc_final: 0.6473 (mtp) REVERT: L 37 ASP cc_start: 0.7423 (p0) cc_final: 0.6540 (p0) REVERT: L 39 GLU cc_start: 0.6152 (mp0) cc_final: 0.5377 (mp0) REVERT: L 55 LYS cc_start: 0.8233 (mtmm) cc_final: 0.7848 (mtmt) REVERT: L 60 LYS cc_start: 0.8604 (mmmt) cc_final: 0.7927 (mmmt) REVERT: L 62 TYR cc_start: 0.7554 (t80) cc_final: 0.6980 (t80) REVERT: L 81 HIS cc_start: 0.7078 (t70) cc_final: 0.6495 (t-170) REVERT: L 83 GLU cc_start: 0.6115 (mp0) cc_final: 0.5481 (mp0) REVERT: L 84 LEU cc_start: 0.7631 (mt) cc_final: 0.7374 (mt) REVERT: L 89 LYS cc_start: 0.7478 (mmmt) cc_final: 0.7236 (mmmt) REVERT: L 96 GLU cc_start: 0.6786 (pp20) cc_final: 0.6436 (pp20) REVERT: L 100 GLU cc_start: 0.7351 (OUTLIER) cc_final: 0.6311 (tt0) REVERT: L 117 LYS cc_start: 0.8187 (tmtt) cc_final: 0.7928 (tptp) REVERT: L 122 LEU cc_start: 0.7492 (OUTLIER) cc_final: 0.7267 (mp) REVERT: L 131 ILE cc_start: 0.7603 (OUTLIER) cc_final: 0.7130 (pt) REVERT: L 146 ARG cc_start: 0.7880 (ptm-80) cc_final: 0.7421 (ptm-80) REVERT: L 156 LYS cc_start: 0.7968 (ttpp) cc_final: 0.7527 (ttmm) REVERT: L 175 LYS cc_start: 0.8214 (ptmt) cc_final: 0.7584 (mtmm) REVERT: L 179 GLN cc_start: 0.8260 (mt0) cc_final: 0.7955 (mt0) REVERT: L 212 TYR cc_start: 0.7814 (m-10) cc_final: 0.7497 (m-80) REVERT: L 233 LYS cc_start: 0.7285 (OUTLIER) cc_final: 0.6837 (pttm) REVERT: L 235 TYR cc_start: 0.7106 (t80) cc_final: 0.6306 (t80) REVERT: L 241 ASN cc_start: 0.8038 (t0) cc_final: 0.7420 (t0) REVERT: L 279 ASP cc_start: 0.7517 (p0) cc_final: 0.6146 (t0) REVERT: M 28 TYR cc_start: 0.7695 (m-10) cc_final: 0.6860 (m-10) REVERT: M 29 MET cc_start: 0.6515 (ptp) cc_final: 0.5500 (ptt) REVERT: M 55 LYS cc_start: 0.7936 (mtmt) cc_final: 0.7720 (mttp) REVERT: M 60 LYS cc_start: 0.8489 (mmmt) cc_final: 0.7864 (mmmt) REVERT: M 62 TYR cc_start: 0.7734 (t80) cc_final: 0.7245 (t80) REVERT: M 65 GLN cc_start: 0.7849 (OUTLIER) cc_final: 0.7539 (pp30) REVERT: M 84 LEU cc_start: 0.7750 (mt) cc_final: 0.7326 (mt) REVERT: M 95 ARG cc_start: 0.8077 (ptt180) cc_final: 0.7230 (ttp-110) REVERT: M 101 MET cc_start: 0.6448 (ppp) cc_final: 0.5938 (ppp) REVERT: M 114 ARG cc_start: 0.7708 (tpt170) cc_final: 0.7254 (tpt170) REVERT: M 118 ARG cc_start: 0.8051 (OUTLIER) cc_final: 0.7208 (ttp-170) REVERT: M 121 GLU cc_start: 0.7929 (pp20) cc_final: 0.7038 (tm-30) REVERT: M 136 PHE cc_start: 0.7348 (t80) cc_final: 0.6807 (t80) REVERT: M 146 ARG cc_start: 0.7698 (tmm160) cc_final: 0.7463 (ttp80) REVERT: M 154 TRP cc_start: 0.7557 (t60) cc_final: 0.7161 (t60) REVERT: M 171 MET cc_start: 0.7523 (mmm) cc_final: 0.7229 (mmm) REVERT: M 178 LEU cc_start: 0.8509 (OUTLIER) cc_final: 0.8236 (mp) REVERT: M 211 GLU cc_start: 0.7842 (OUTLIER) cc_final: 0.7073 (pp20) REVERT: M 212 TYR cc_start: 0.7108 (m-10) cc_final: 0.6815 (m-10) REVERT: M 215 LYS cc_start: 0.8597 (OUTLIER) cc_final: 0.8375 (pttp) REVERT: M 235 TYR cc_start: 0.7658 (t80) cc_final: 0.6987 (t80) REVERT: M 241 ASN cc_start: 0.7355 (t0) cc_final: 0.6569 (t0) REVERT: M 245 LEU cc_start: 0.8090 (tt) cc_final: 0.7736 (pp) REVERT: M 255 GLU cc_start: 0.6845 (mt-10) cc_final: 0.6471 (mt-10) REVERT: M 271 PHE cc_start: 0.7294 (t80) cc_final: 0.6655 (t80) REVERT: M 274 LYS cc_start: 0.8749 (mttt) cc_final: 0.8147 (mmmt) REVERT: M 275 LEU cc_start: 0.8770 (mt) cc_final: 0.8132 (mt) REVERT: M 285 LYS cc_start: 0.8767 (tptt) cc_final: 0.8382 (mptt) REVERT: N 29 MET cc_start: 0.7734 (mtp) cc_final: 0.7080 (mtp) REVERT: N 31 ARG cc_start: 0.6539 (OUTLIER) cc_final: 0.6323 (ttp-170) REVERT: N 41 GLU cc_start: 0.6216 (OUTLIER) cc_final: 0.5854 (tp30) REVERT: N 45 MET cc_start: 0.7565 (mmm) cc_final: 0.7028 (mmm) REVERT: N 89 LYS cc_start: 0.7739 (mmmt) cc_final: 0.7371 (mmmt) REVERT: N 95 ARG cc_start: 0.8396 (ttm110) cc_final: 0.7607 (mtm110) REVERT: N 148 LEU cc_start: 0.7122 (mp) cc_final: 0.6908 (mp) REVERT: N 206 PHE cc_start: 0.8130 (t80) cc_final: 0.7717 (t80) REVERT: N 212 TYR cc_start: 0.8053 (m-80) cc_final: 0.7725 (m-80) REVERT: N 234 LEU cc_start: 0.7521 (OUTLIER) cc_final: 0.7168 (mm) REVERT: N 235 TYR cc_start: 0.6887 (OUTLIER) cc_final: 0.6287 (m-80) REVERT: N 237 PHE cc_start: 0.6855 (t80) cc_final: 0.6322 (t80) REVERT: N 245 LEU cc_start: 0.8137 (tt) cc_final: 0.7749 (pp) REVERT: N 258 ASP cc_start: 0.6035 (OUTLIER) cc_final: 0.5470 (m-30) REVERT: N 271 PHE cc_start: 0.7262 (t80) cc_final: 0.6902 (t80) outliers start: 223 outliers final: 137 residues processed: 1434 average time/residue: 0.2503 time to fit residues: 551.4713 Evaluate side-chains 1465 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 180 poor density : 1285 time to evaluate : 1.351 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 31 ARG Chi-restraints excluded: chain A residue 57 THR Chi-restraints excluded: chain A residue 100 GLU Chi-restraints excluded: chain A residue 131 ILE Chi-restraints excluded: chain A residue 146 ARG Chi-restraints excluded: chain A residue 262 GLU Chi-restraints excluded: chain B residue 11 ARG Chi-restraints excluded: chain B residue 30 ASP Chi-restraints excluded: chain B residue 39 GLU Chi-restraints excluded: chain B residue 81 HIS Chi-restraints excluded: chain B residue 96 GLU Chi-restraints excluded: chain B residue 105 LEU Chi-restraints excluded: chain B residue 123 ILE Chi-restraints excluded: chain B residue 189 SER Chi-restraints excluded: chain B residue 191 GLN Chi-restraints excluded: chain B residue 217 LEU Chi-restraints excluded: chain B residue 233 LYS Chi-restraints excluded: chain B residue 248 LEU Chi-restraints excluded: chain B residue 258 ASP Chi-restraints excluded: chain B residue 262 GLU Chi-restraints excluded: chain B residue 297 ASP Chi-restraints excluded: chain C residue 82 ILE Chi-restraints excluded: chain C residue 100 GLU Chi-restraints excluded: chain C residue 121 GLU Chi-restraints excluded: chain C residue 130 LEU Chi-restraints excluded: chain C residue 148 LEU Chi-restraints excluded: chain C residue 151 VAL Chi-restraints excluded: chain C residue 159 LEU Chi-restraints excluded: chain C residue 208 THR Chi-restraints excluded: chain C residue 258 ASP Chi-restraints excluded: chain C residue 262 GLU Chi-restraints excluded: chain D residue 19 THR Chi-restraints excluded: chain D residue 29 MET Chi-restraints excluded: chain D residue 35 LEU Chi-restraints excluded: chain D residue 39 GLU Chi-restraints excluded: chain D residue 51 SER Chi-restraints excluded: chain D residue 101 MET Chi-restraints excluded: chain D residue 116 THR Chi-restraints excluded: chain D residue 131 ILE Chi-restraints excluded: chain D residue 178 LEU Chi-restraints excluded: chain D residue 213 LEU Chi-restraints excluded: chain D residue 229 SER Chi-restraints excluded: chain D residue 248 LEU Chi-restraints excluded: chain D residue 258 ASP Chi-restraints excluded: chain D residue 262 GLU Chi-restraints excluded: chain D residue 265 THR Chi-restraints excluded: chain D residue 296 GLU Chi-restraints excluded: chain D residue 300 ARG Chi-restraints excluded: chain E residue 19 THR Chi-restraints excluded: chain E residue 39 GLU Chi-restraints excluded: chain E residue 41 GLU Chi-restraints excluded: chain E residue 46 MET Chi-restraints excluded: chain E residue 53 VAL Chi-restraints excluded: chain E residue 82 ILE Chi-restraints excluded: chain E residue 112 LEU Chi-restraints excluded: chain E residue 116 THR Chi-restraints excluded: chain E residue 123 ILE Chi-restraints excluded: chain E residue 148 LEU Chi-restraints excluded: chain E residue 149 THR Chi-restraints excluded: chain E residue 183 GLN Chi-restraints excluded: chain E residue 189 SER Chi-restraints excluded: chain E residue 208 THR Chi-restraints excluded: chain E residue 211 GLU Chi-restraints excluded: chain E residue 217 LEU Chi-restraints excluded: chain E residue 230 LEU Chi-restraints excluded: chain E residue 233 LYS Chi-restraints excluded: chain E residue 253 SER Chi-restraints excluded: chain E residue 275 LEU Chi-restraints excluded: chain E residue 294 VAL Chi-restraints excluded: chain E residue 311 TYR Chi-restraints excluded: chain F residue 19 THR Chi-restraints excluded: chain F residue 39 GLU Chi-restraints excluded: chain F residue 40 SER Chi-restraints excluded: chain F residue 41 GLU Chi-restraints excluded: chain F residue 59 ILE Chi-restraints excluded: chain F residue 91 VAL Chi-restraints excluded: chain F residue 92 ASP Chi-restraints excluded: chain F residue 105 LEU Chi-restraints excluded: chain F residue 123 ILE Chi-restraints excluded: chain F residue 166 ILE Chi-restraints excluded: chain F residue 208 THR Chi-restraints excluded: chain F residue 231 GLN Chi-restraints excluded: chain F residue 262 GLU Chi-restraints excluded: chain F residue 265 THR Chi-restraints excluded: chain F residue 311 TYR Chi-restraints excluded: chain G residue 82 ILE Chi-restraints excluded: chain G residue 99 VAL Chi-restraints excluded: chain G residue 132 ILE Chi-restraints excluded: chain G residue 134 ASP Chi-restraints excluded: chain G residue 156 LYS Chi-restraints excluded: chain G residue 184 LEU Chi-restraints excluded: chain G residue 195 ARG Chi-restraints excluded: chain G residue 208 THR Chi-restraints excluded: chain G residue 241 ASN Chi-restraints excluded: chain G residue 262 GLU Chi-restraints excluded: chain G residue 275 LEU Chi-restraints excluded: chain H residue 17 VAL Chi-restraints excluded: chain H residue 39 GLU Chi-restraints excluded: chain H residue 45 MET Chi-restraints excluded: chain H residue 81 HIS Chi-restraints excluded: chain H residue 84 LEU Chi-restraints excluded: chain H residue 262 GLU Chi-restraints excluded: chain H residue 270 VAL Chi-restraints excluded: chain I residue 39 GLU Chi-restraints excluded: chain I residue 84 LEU Chi-restraints excluded: chain I residue 100 GLU Chi-restraints excluded: chain I residue 112 LEU Chi-restraints excluded: chain I residue 122 LEU Chi-restraints excluded: chain I residue 133 ILE Chi-restraints excluded: chain I residue 147 VAL Chi-restraints excluded: chain I residue 220 GLU Chi-restraints excluded: chain I residue 258 ASP Chi-restraints excluded: chain I residue 262 GLU Chi-restraints excluded: chain J residue 24 LYS Chi-restraints excluded: chain J residue 81 HIS Chi-restraints excluded: chain J residue 99 VAL Chi-restraints excluded: chain J residue 122 LEU Chi-restraints excluded: chain J residue 134 ASP Chi-restraints excluded: chain J residue 151 VAL Chi-restraints excluded: chain J residue 189 SER Chi-restraints excluded: chain J residue 208 THR Chi-restraints excluded: chain J residue 234 LEU Chi-restraints excluded: chain J residue 258 ASP Chi-restraints excluded: chain J residue 262 GLU Chi-restraints excluded: chain J residue 269 PHE Chi-restraints excluded: chain J residue 273 SER Chi-restraints excluded: chain J residue 288 PHE Chi-restraints excluded: chain K residue 19 THR Chi-restraints excluded: chain K residue 82 ILE Chi-restraints excluded: chain K residue 130 LEU Chi-restraints excluded: chain K residue 155 LEU Chi-restraints excluded: chain K residue 190 ILE Chi-restraints excluded: chain K residue 192 VAL Chi-restraints excluded: chain K residue 217 LEU Chi-restraints excluded: chain L residue 41 GLU Chi-restraints excluded: chain L residue 45 MET Chi-restraints excluded: chain L residue 63 LEU Chi-restraints excluded: chain L residue 100 GLU Chi-restraints excluded: chain L residue 122 LEU Chi-restraints excluded: chain L residue 123 ILE Chi-restraints excluded: chain L residue 131 ILE Chi-restraints excluded: chain L residue 147 VAL Chi-restraints excluded: chain L residue 192 VAL Chi-restraints excluded: chain L residue 213 LEU Chi-restraints excluded: chain L residue 233 LYS Chi-restraints excluded: chain L residue 249 ILE Chi-restraints excluded: chain L residue 262 GLU Chi-restraints excluded: chain M residue 31 ARG Chi-restraints excluded: chain M residue 47 VAL Chi-restraints excluded: chain M residue 65 GLN Chi-restraints excluded: chain M residue 115 LEU Chi-restraints excluded: chain M residue 118 ARG Chi-restraints excluded: chain M residue 178 LEU Chi-restraints excluded: chain M residue 183 GLN Chi-restraints excluded: chain M residue 190 ILE Chi-restraints excluded: chain M residue 191 GLN Chi-restraints excluded: chain M residue 208 THR Chi-restraints excluded: chain M residue 211 GLU Chi-restraints excluded: chain M residue 215 LYS Chi-restraints excluded: chain M residue 232 LYS Chi-restraints excluded: chain M residue 234 LEU Chi-restraints excluded: chain M residue 248 LEU Chi-restraints excluded: chain M residue 262 GLU Chi-restraints excluded: chain M residue 286 ASN Chi-restraints excluded: chain M residue 300 ARG Chi-restraints excluded: chain N residue 31 ARG Chi-restraints excluded: chain N residue 41 GLU Chi-restraints excluded: chain N residue 53 VAL Chi-restraints excluded: chain N residue 59 ILE Chi-restraints excluded: chain N residue 82 ILE Chi-restraints excluded: chain N residue 100 GLU Chi-restraints excluded: chain N residue 173 TYR Chi-restraints excluded: chain N residue 211 GLU Chi-restraints excluded: chain N residue 234 LEU Chi-restraints excluded: chain N residue 235 TYR Chi-restraints excluded: chain N residue 258 ASP Chi-restraints excluded: chain N residue 262 GLU Chi-restraints excluded: chain N residue 265 THR Chi-restraints excluded: chain N residue 275 LEU Chi-restraints excluded: chain N residue 314 HIS Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 440 random chunks: chunk 141 optimal weight: 2.9990 chunk 136 optimal weight: 2.9990 chunk 64 optimal weight: 0.8980 chunk 153 optimal weight: 0.0020 chunk 207 optimal weight: 0.8980 chunk 254 optimal weight: 3.9990 chunk 292 optimal weight: 3.9990 chunk 385 optimal weight: 8.9990 chunk 239 optimal weight: 6.9990 chunk 13 optimal weight: 6.9990 chunk 119 optimal weight: 0.8980 overall best weight: 1.1390 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 191 GLN B 81 HIS ** C 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 81 HIS ** E 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 145 ASN G 185 HIS ** H 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 185 HIS J 65 GLN J 160 ASN K 81 HIS ** K 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 314 HIS ** L 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 81 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 179 GLN M 191 GLN ** M 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 145 ASN N 185 HIS Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4338 r_free = 0.4338 target = 0.170780 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 53)----------------| | r_work = 0.3907 r_free = 0.3907 target = 0.137721 restraints weight = 70684.142| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 49)----------------| | r_work = 0.3968 r_free = 0.3968 target = 0.142357 restraints weight = 38725.978| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 40)----------------| | r_work = 0.4008 r_free = 0.4008 target = 0.145530 restraints weight = 24854.648| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 43)----------------| | r_work = 0.4035 r_free = 0.4035 target = 0.147659 restraints weight = 17818.840| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 29)----------------| | r_work = 0.4050 r_free = 0.4050 target = 0.148854 restraints weight = 14030.109| |-----------------------------------------------------------------------------| r_work (final): 0.4046 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6673 moved from start: 0.5480 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.072 37270 Z= 0.165 Angle : 0.818 16.966 50798 Z= 0.404 Chirality : 0.048 0.289 5678 Planarity : 0.005 0.060 6232 Dihedral : 16.051 94.406 6100 Min Nonbonded Distance : 2.411 Molprobity Statistics. All-atom Clashscore : 15.35 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.86 % Favored : 92.14 % Rotamer: Outliers : 5.76 % Allowed : 34.83 % Favored : 59.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.45 % Twisted General : 0.05 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.29 (0.13), residues: 4326 helix: 0.03 (0.11), residues: 2296 sheet: -1.75 (0.26), residues: 476 loop : -1.77 (0.16), residues: 1554 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG J 114 TYR 0.045 0.002 TYR H 212 PHE 0.031 0.002 PHE B 136 TRP 0.034 0.002 TRP I 308 HIS 0.011 0.001 HIS N 185 Details of bonding type rmsd covalent geometry : bond 0.00381 (37268) covalent geometry : angle 0.81795 (50798) hydrogen bonds : bond 0.03481 ( 1481) hydrogen bonds : angle 4.10815 ( 4320) Misc. bond : bond 0.00046 ( 2) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8652 Ramachandran restraints generated. 4326 Oldfield, 0 Emsley, 4326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8652 Ramachandran restraints generated. 4326 Oldfield, 0 Emsley, 4326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1526 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 216 poor density : 1310 time to evaluate : 1.245 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 24 LYS cc_start: 0.8775 (ptmt) cc_final: 0.8388 (ptmm) REVERT: A 60 LYS cc_start: 0.8415 (mmmt) cc_final: 0.8022 (mmmt) REVERT: A 89 LYS cc_start: 0.7999 (mmmt) cc_final: 0.7486 (mmmt) REVERT: A 117 LYS cc_start: 0.8506 (tmtt) cc_final: 0.8235 (tmtt) REVERT: A 129 LYS cc_start: 0.8034 (mmtt) cc_final: 0.7097 (mmtt) REVERT: A 135 GLU cc_start: 0.5364 (OUTLIER) cc_final: 0.4957 (pt0) REVERT: A 137 GLN cc_start: 0.5715 (pm20) cc_final: 0.5473 (pm20) REVERT: A 153 ASN cc_start: 0.8815 (m110) cc_final: 0.8526 (m110) REVERT: A 156 LYS cc_start: 0.8659 (ttpp) cc_final: 0.8179 (mtpp) REVERT: A 157 MET cc_start: 0.8015 (ttp) cc_final: 0.7652 (ttp) REVERT: A 158 ILE cc_start: 0.8908 (tp) cc_final: 0.8422 (mm) REVERT: A 185 HIS cc_start: 0.7126 (t70) cc_final: 0.6869 (t-170) REVERT: A 212 TYR cc_start: 0.7739 (m-10) cc_final: 0.7470 (m-10) REVERT: A 241 ASN cc_start: 0.7196 (t0) cc_final: 0.6726 (t0) REVERT: B 11 ARG cc_start: 0.7083 (OUTLIER) cc_final: 0.6352 (tmm-80) REVERT: B 17 VAL cc_start: 0.7374 (m) cc_final: 0.6828 (p) REVERT: B 24 LYS cc_start: 0.8453 (tttt) cc_final: 0.8056 (ttpt) REVERT: B 28 TYR cc_start: 0.8037 (m-10) cc_final: 0.7516 (m-10) REVERT: B 31 ARG cc_start: 0.7588 (ttt90) cc_final: 0.7210 (ttt90) REVERT: B 41 GLU cc_start: 0.7523 (tp30) cc_final: 0.7056 (tp30) REVERT: B 80 LEU cc_start: 0.8561 (mp) cc_final: 0.7439 (tt) REVERT: B 82 ILE cc_start: 0.8474 (mp) cc_final: 0.8249 (mp) REVERT: B 123 ILE cc_start: 0.9013 (OUTLIER) cc_final: 0.8712 (tp) REVERT: B 129 LYS cc_start: 0.8382 (ttpp) cc_final: 0.7812 (ttpp) REVERT: B 134 ASP cc_start: 0.6206 (t0) cc_final: 0.5438 (t0) REVERT: B 135 GLU cc_start: 0.7071 (mm-30) cc_final: 0.6416 (mm-30) REVERT: B 137 GLN cc_start: 0.8134 (pm20) cc_final: 0.7629 (pm20) REVERT: B 138 HIS cc_start: 0.7974 (m-70) cc_final: 0.7736 (m170) REVERT: B 156 LYS cc_start: 0.8558 (ptmm) cc_final: 0.8334 (ptmm) REVERT: B 157 MET cc_start: 0.7383 (ttp) cc_final: 0.6844 (ttp) REVERT: B 161 LYS cc_start: 0.8020 (mtmm) cc_final: 0.6968 (mtmm) REVERT: B 168 ILE cc_start: 0.7804 (mt) cc_final: 0.7296 (pt) REVERT: B 179 GLN cc_start: 0.8095 (mp10) cc_final: 0.7287 (mp10) REVERT: B 185 HIS cc_start: 0.7559 (t70) cc_final: 0.6867 (t70) REVERT: B 191 GLN cc_start: 0.8448 (OUTLIER) cc_final: 0.8173 (pm20) REVERT: B 210 LEU cc_start: 0.7945 (mt) cc_final: 0.6984 (mt) REVERT: B 214 ASP cc_start: 0.7979 (m-30) cc_final: 0.7487 (m-30) REVERT: B 241 ASN cc_start: 0.6589 (t0) cc_final: 0.6306 (t0) REVERT: B 242 MET cc_start: 0.7562 (tpp) cc_final: 0.7140 (ttt) REVERT: B 258 ASP cc_start: 0.6720 (OUTLIER) cc_final: 0.6340 (m-30) REVERT: B 271 PHE cc_start: 0.7653 (t80) cc_final: 0.7049 (t80) REVERT: B 274 LYS cc_start: 0.8883 (mttt) cc_final: 0.8631 (mmmt) REVERT: C 8 ARG cc_start: 0.7905 (mtp85) cc_final: 0.7625 (mtt-85) REVERT: C 14 ARG cc_start: 0.6635 (mtm110) cc_final: 0.6329 (mtm110) REVERT: C 23 ARG cc_start: 0.7665 (ptp90) cc_final: 0.6608 (mtm-85) REVERT: C 29 MET cc_start: 0.7436 (mtp) cc_final: 0.7087 (mtp) REVERT: C 33 ARG cc_start: 0.7704 (mtp-110) cc_final: 0.7404 (mtp-110) REVERT: C 40 SER cc_start: 0.8818 (m) cc_final: 0.8476 (p) REVERT: C 44 CYS cc_start: 0.7234 (m) cc_final: 0.7004 (m) REVERT: C 60 LYS cc_start: 0.7724 (mmmt) cc_final: 0.7366 (ttmm) REVERT: C 61 LYS cc_start: 0.8418 (tppt) cc_final: 0.7988 (tppt) REVERT: C 89 LYS cc_start: 0.8433 (mmmt) cc_final: 0.8011 (mmmt) REVERT: C 95 ARG cc_start: 0.8449 (mtm-85) cc_final: 0.8183 (mtm-85) REVERT: C 98 LEU cc_start: 0.8460 (tp) cc_final: 0.8090 (tp) REVERT: C 117 LYS cc_start: 0.8682 (tmtt) cc_final: 0.7998 (tmtt) REVERT: C 121 GLU cc_start: 0.7871 (OUTLIER) cc_final: 0.7634 (pp20) REVERT: C 128 VAL cc_start: 0.8762 (t) cc_final: 0.8343 (p) REVERT: C 134 ASP cc_start: 0.6741 (m-30) cc_final: 0.6315 (m-30) REVERT: C 135 GLU cc_start: 0.6878 (mm-30) cc_final: 0.6433 (mm-30) REVERT: C 150 GLN cc_start: 0.8658 (mt0) cc_final: 0.8020 (mt0) REVERT: C 153 ASN cc_start: 0.8436 (m-40) cc_final: 0.7878 (m-40) REVERT: C 171 MET cc_start: 0.6764 (tpp) cc_final: 0.6539 (tpp) REVERT: C 176 VAL cc_start: 0.8788 (m) cc_final: 0.8568 (p) REVERT: C 191 GLN cc_start: 0.7764 (mp10) cc_final: 0.6877 (mp10) REVERT: C 199 TYR cc_start: 0.4408 (p90) cc_final: 0.3947 (p90) REVERT: C 211 GLU cc_start: 0.7329 (pp20) cc_final: 0.6958 (pp20) REVERT: C 241 ASN cc_start: 0.7517 (t0) cc_final: 0.7115 (t0) REVERT: C 250 TYR cc_start: 0.7687 (t80) cc_final: 0.7307 (t80) REVERT: C 251 GLN cc_start: 0.8225 (mm-40) cc_final: 0.7697 (mm110) REVERT: C 258 ASP cc_start: 0.5489 (OUTLIER) cc_final: 0.5270 (m-30) REVERT: C 279 ASP cc_start: 0.6594 (m-30) cc_final: 0.5606 (m-30) REVERT: D 8 ARG cc_start: 0.8087 (ptp-110) cc_final: 0.7591 (ptp-110) REVERT: D 29 MET cc_start: 0.7178 (mmp) cc_final: 0.6718 (mmp) REVERT: D 33 ARG cc_start: 0.7950 (tmm-80) cc_final: 0.7729 (tmm-80) REVERT: D 36 SER cc_start: 0.8664 (m) cc_final: 0.8393 (m) REVERT: D 37 ASP cc_start: 0.7160 (p0) cc_final: 0.6746 (p0) REVERT: D 60 LYS cc_start: 0.8028 (mmmt) cc_final: 0.7759 (mmtp) REVERT: D 61 LYS cc_start: 0.8435 (tppt) cc_final: 0.7695 (tppt) REVERT: D 62 TYR cc_start: 0.8888 (t80) cc_final: 0.8508 (t80) REVERT: D 64 ASN cc_start: 0.8619 (t0) cc_final: 0.8297 (t0) REVERT: D 86 ASP cc_start: 0.7103 (t70) cc_final: 0.6890 (t70) REVERT: D 87 ASN cc_start: 0.8450 (m110) cc_final: 0.8007 (m110) REVERT: D 101 MET cc_start: 0.7877 (ppp) cc_final: 0.7433 (ppp) REVERT: D 131 ILE cc_start: 0.8692 (OUTLIER) cc_final: 0.7899 (pt) REVERT: D 135 GLU cc_start: 0.6728 (mm-30) cc_final: 0.6223 (mm-30) REVERT: D 145 ASN cc_start: 0.7443 (m110) cc_final: 0.7240 (m110) REVERT: D 156 LYS cc_start: 0.8422 (ttpp) cc_final: 0.7964 (ttpp) REVERT: D 171 MET cc_start: 0.7200 (mmm) cc_final: 0.6956 (mtm) REVERT: D 173 TYR cc_start: 0.8250 (p90) cc_final: 0.7729 (p90) REVERT: D 175 LYS cc_start: 0.8185 (ttmt) cc_final: 0.7898 (ttmt) REVERT: D 181 ASN cc_start: 0.7866 (t0) cc_final: 0.7508 (p0) REVERT: D 184 LEU cc_start: 0.8379 (mt) cc_final: 0.8070 (mp) REVERT: D 191 GLN cc_start: 0.7295 (mp10) cc_final: 0.6961 (mp10) REVERT: D 193 GLU cc_start: 0.7683 (tp30) cc_final: 0.6904 (tp30) REVERT: D 212 TYR cc_start: 0.7553 (m-10) cc_final: 0.7036 (m-10) REVERT: D 222 GLN cc_start: 0.8218 (tp-100) cc_final: 0.7980 (tp40) REVERT: D 241 ASN cc_start: 0.7358 (m-40) cc_final: 0.7092 (m-40) REVERT: D 248 LEU cc_start: 0.7213 (OUTLIER) cc_final: 0.6994 (tp) REVERT: D 258 ASP cc_start: 0.6961 (OUTLIER) cc_final: 0.6536 (m-30) REVERT: D 261 HIS cc_start: 0.6723 (m90) cc_final: 0.6431 (m-70) REVERT: D 266 GLU cc_start: 0.7216 (tp30) cc_final: 0.6905 (mm-30) REVERT: D 271 PHE cc_start: 0.7960 (t80) cc_final: 0.7433 (t80) REVERT: D 296 GLU cc_start: 0.7077 (OUTLIER) cc_final: 0.6776 (tm-30) REVERT: D 298 MET cc_start: 0.7602 (mmm) cc_final: 0.7292 (mmm) REVERT: E 11 ARG cc_start: 0.7643 (tmm-80) cc_final: 0.7411 (tmm-80) REVERT: E 23 ARG cc_start: 0.7788 (ptp90) cc_final: 0.7040 (ptt-90) REVERT: E 24 LYS cc_start: 0.8369 (tmtt) cc_final: 0.7997 (tmtt) REVERT: E 41 GLU cc_start: 0.7136 (OUTLIER) cc_final: 0.6751 (tp30) REVERT: E 45 MET cc_start: 0.7147 (ttp) cc_final: 0.6909 (ttm) REVERT: E 59 ILE cc_start: 0.8194 (mt) cc_final: 0.7974 (mm) REVERT: E 60 LYS cc_start: 0.8470 (mmtp) cc_final: 0.8000 (mmtm) REVERT: E 61 LYS cc_start: 0.8292 (tppt) cc_final: 0.7924 (tppt) REVERT: E 89 LYS cc_start: 0.7755 (mmmm) cc_final: 0.7549 (mtpp) REVERT: E 95 ARG cc_start: 0.7921 (mtm110) cc_final: 0.7474 (ptp90) REVERT: E 109 GLU cc_start: 0.6489 (pm20) cc_final: 0.5962 (pm20) REVERT: E 118 ARG cc_start: 0.8048 (ttm170) cc_final: 0.7037 (mtp85) REVERT: E 121 GLU cc_start: 0.7361 (pp20) cc_final: 0.6886 (pp20) REVERT: E 137 GLN cc_start: 0.8107 (pm20) cc_final: 0.7783 (pm20) REVERT: E 146 ARG cc_start: 0.7667 (ptm160) cc_final: 0.7267 (ptm-80) REVERT: E 156 LYS cc_start: 0.8184 (tptt) cc_final: 0.7821 (tptt) REVERT: E 157 MET cc_start: 0.8081 (ttp) cc_final: 0.7857 (ttp) REVERT: E 175 LYS cc_start: 0.8596 (ptmt) cc_final: 0.8083 (ttmm) REVERT: E 176 VAL cc_start: 0.8356 (m) cc_final: 0.7953 (p) REVERT: E 179 GLN cc_start: 0.7042 (mm-40) cc_final: 0.6767 (mm-40) REVERT: E 191 GLN cc_start: 0.6627 (mt0) cc_final: 0.5997 (mt0) REVERT: E 210 LEU cc_start: 0.8231 (mt) cc_final: 0.7700 (mt) REVERT: E 211 GLU cc_start: 0.7563 (OUTLIER) cc_final: 0.7097 (pp20) REVERT: E 217 LEU cc_start: 0.7847 (OUTLIER) cc_final: 0.7382 (mp) REVERT: E 233 LYS cc_start: 0.7472 (OUTLIER) cc_final: 0.7102 (pttm) REVERT: E 255 GLU cc_start: 0.7215 (mt-10) cc_final: 0.6983 (mt-10) REVERT: E 257 ILE cc_start: 0.7701 (OUTLIER) cc_final: 0.7404 (tp) REVERT: E 261 HIS cc_start: 0.7062 (OUTLIER) cc_final: 0.6632 (t-90) REVERT: E 277 SER cc_start: 0.7768 (p) cc_final: 0.7508 (t) REVERT: E 282 ASN cc_start: 0.7633 (p0) cc_final: 0.7270 (p0) REVERT: E 285 LYS cc_start: 0.6324 (tptt) cc_final: 0.6008 (tptt) REVERT: F 8 ARG cc_start: 0.8298 (ttm-80) cc_final: 0.8045 (mmm-85) REVERT: F 13 LYS cc_start: 0.8783 (tptt) cc_final: 0.8319 (tptm) REVERT: F 23 ARG cc_start: 0.8210 (mtm110) cc_final: 0.7725 (mtm-85) REVERT: F 26 LEU cc_start: 0.8046 (mt) cc_final: 0.7629 (pp) REVERT: F 32 CYS cc_start: 0.8440 (m) cc_final: 0.7831 (m) REVERT: F 45 MET cc_start: 0.7677 (OUTLIER) cc_final: 0.6792 (ptp) REVERT: F 96 GLU cc_start: 0.7488 (pp20) cc_final: 0.7235 (pp20) REVERT: F 109 GLU cc_start: 0.8207 (pm20) cc_final: 0.7817 (pm20) REVERT: F 138 HIS cc_start: 0.7339 (m-70) cc_final: 0.7134 (m-70) REVERT: F 141 GLU cc_start: 0.7037 (mm-30) cc_final: 0.6184 (tm-30) REVERT: F 150 GLN cc_start: 0.7514 (mm-40) cc_final: 0.6945 (mm110) REVERT: F 155 LEU cc_start: 0.8661 (mt) cc_final: 0.8383 (mt) REVERT: F 156 LYS cc_start: 0.8447 (ttpp) cc_final: 0.8080 (ttmm) REVERT: F 161 LYS cc_start: 0.8674 (ttmm) cc_final: 0.8377 (mmmm) REVERT: F 171 MET cc_start: 0.7066 (mmm) cc_final: 0.6005 (mmm) REVERT: F 175 LYS cc_start: 0.8109 (ptmt) cc_final: 0.7246 (ptmt) REVERT: F 179 GLN cc_start: 0.8376 (mt0) cc_final: 0.7710 (mt0) REVERT: F 191 GLN cc_start: 0.6024 (mp10) cc_final: 0.5660 (mp-120) REVERT: F 233 LYS cc_start: 0.8212 (pttm) cc_final: 0.7940 (mtmm) REVERT: F 255 GLU cc_start: 0.8267 (tt0) cc_final: 0.7778 (tt0) REVERT: F 269 PHE cc_start: 0.7383 (t80) cc_final: 0.6730 (t80) REVERT: F 271 PHE cc_start: 0.7538 (t80) cc_final: 0.7220 (t80) REVERT: G 11 ARG cc_start: 0.7889 (tmm-80) cc_final: 0.7338 (tmm-80) REVERT: G 29 MET cc_start: 0.6990 (mtp) cc_final: 0.6249 (mtp) REVERT: G 60 LYS cc_start: 0.8189 (mmmt) cc_final: 0.7682 (tptp) REVERT: G 61 LYS cc_start: 0.8252 (tppt) cc_final: 0.7417 (tppt) REVERT: G 84 LEU cc_start: 0.6477 (tp) cc_final: 0.6182 (tt) REVERT: G 95 ARG cc_start: 0.8059 (ptt180) cc_final: 0.7688 (mtm110) REVERT: G 134 ASP cc_start: 0.6066 (OUTLIER) cc_final: 0.5502 (m-30) REVERT: G 141 GLU cc_start: 0.6747 (tp30) cc_final: 0.6429 (tp30) REVERT: G 171 MET cc_start: 0.7229 (mmm) cc_final: 0.6883 (mmm) REVERT: G 206 PHE cc_start: 0.6894 (p90) cc_final: 0.6339 (p90) REVERT: G 210 LEU cc_start: 0.8022 (mt) cc_final: 0.6569 (tt) REVERT: G 214 ASP cc_start: 0.7425 (m-30) cc_final: 0.6910 (m-30) REVERT: G 263 THR cc_start: 0.6871 (t) cc_final: 0.6571 (m) REVERT: H 11 ARG cc_start: 0.7658 (tmm-80) cc_final: 0.7064 (tmm-80) REVERT: H 17 VAL cc_start: 0.5534 (OUTLIER) cc_final: 0.4592 (m) REVERT: H 46 MET cc_start: 0.4295 (OUTLIER) cc_final: 0.3815 (pmm) REVERT: H 60 LYS cc_start: 0.8662 (mmmt) cc_final: 0.7884 (mmmm) REVERT: H 65 GLN cc_start: 0.8153 (pt0) cc_final: 0.7781 (pp30) REVERT: H 101 MET cc_start: 0.4922 (ppp) cc_final: 0.4463 (ppp) REVERT: H 114 ARG cc_start: 0.7263 (ptp-170) cc_final: 0.6982 (ptp90) REVERT: H 117 LYS cc_start: 0.8391 (tmtt) cc_final: 0.7998 (tmtt) REVERT: H 118 ARG cc_start: 0.7926 (ttm170) cc_final: 0.7083 (ttm170) REVERT: H 121 GLU cc_start: 0.6802 (pp20) cc_final: 0.6380 (pp20) REVERT: H 128 VAL cc_start: 0.7327 (t) cc_final: 0.7107 (p) REVERT: H 146 ARG cc_start: 0.7269 (mmp80) cc_final: 0.7004 (mmp80) REVERT: H 153 ASN cc_start: 0.8256 (m-40) cc_final: 0.7767 (m-40) REVERT: H 154 TRP cc_start: 0.7866 (t-100) cc_final: 0.7507 (t-100) REVERT: H 156 LYS cc_start: 0.8489 (mmmt) cc_final: 0.7932 (mmtp) REVERT: H 190 ILE cc_start: 0.7440 (mt) cc_final: 0.7078 (pt) REVERT: I 46 MET cc_start: 0.5652 (tpt) cc_final: 0.5196 (tmm) REVERT: I 61 LYS cc_start: 0.8136 (tppt) cc_final: 0.7674 (tppt) REVERT: I 100 GLU cc_start: 0.7564 (OUTLIER) cc_final: 0.7292 (tm-30) REVERT: I 101 MET cc_start: 0.6790 (ppp) cc_final: 0.6358 (ppp) REVERT: I 135 GLU cc_start: 0.5467 (mm-30) cc_final: 0.4572 (mm-30) REVERT: I 156 LYS cc_start: 0.8444 (ttpp) cc_final: 0.8187 (ttpp) REVERT: I 157 MET cc_start: 0.7226 (ttp) cc_final: 0.6821 (ttp) REVERT: I 161 LYS cc_start: 0.8421 (mtmm) cc_final: 0.7813 (ttmm) REVERT: I 171 MET cc_start: 0.7490 (mmm) cc_final: 0.7158 (mmm) REVERT: I 212 TYR cc_start: 0.7076 (m-10) cc_final: 0.6724 (m-10) REVERT: I 247 ASN cc_start: 0.7593 (t0) cc_final: 0.7355 (t0) REVERT: I 258 ASP cc_start: 0.6889 (OUTLIER) cc_final: 0.6499 (m-30) REVERT: I 271 PHE cc_start: 0.7614 (t80) cc_final: 0.6862 (t80) REVERT: I 280 LYS cc_start: 0.8389 (mmmt) cc_final: 0.7936 (mmtm) REVERT: I 300 ARG cc_start: 0.7396 (ttp80) cc_final: 0.6927 (ttp80) REVERT: J 29 MET cc_start: 0.7337 (mtp) cc_final: 0.6923 (mtp) REVERT: J 35 LEU cc_start: 0.8310 (tp) cc_final: 0.8013 (tt) REVERT: J 60 LYS cc_start: 0.8391 (mmmt) cc_final: 0.7859 (mmmm) REVERT: J 83 GLU cc_start: 0.6358 (pm20) cc_final: 0.5879 (pm20) REVERT: J 84 LEU cc_start: 0.8658 (tp) cc_final: 0.8411 (tp) REVERT: J 86 ASP cc_start: 0.7200 (t70) cc_final: 0.6959 (t0) REVERT: J 89 LYS cc_start: 0.8271 (mmmt) cc_final: 0.7724 (ttmm) REVERT: J 100 GLU cc_start: 0.7700 (tm-30) cc_final: 0.7393 (tm-30) REVERT: J 117 LYS cc_start: 0.8525 (tmtt) cc_final: 0.8179 (tmtt) REVERT: J 121 GLU cc_start: 0.7879 (pp20) cc_final: 0.7373 (pp20) REVERT: J 122 LEU cc_start: 0.8688 (OUTLIER) cc_final: 0.8293 (mp) REVERT: J 134 ASP cc_start: 0.6866 (OUTLIER) cc_final: 0.6582 (t70) REVERT: J 151 VAL cc_start: 0.8809 (OUTLIER) cc_final: 0.8531 (t) REVERT: J 156 LYS cc_start: 0.8397 (ttpp) cc_final: 0.7692 (ttmm) REVERT: J 157 MET cc_start: 0.7449 (ttp) cc_final: 0.6948 (ttp) REVERT: J 160 ASN cc_start: 0.8226 (m-40) cc_final: 0.7839 (m110) REVERT: J 161 LYS cc_start: 0.8440 (mtmm) cc_final: 0.7551 (mtmm) REVERT: J 175 LYS cc_start: 0.8213 (ptmt) cc_final: 0.7742 (ptmt) REVERT: J 189 SER cc_start: 0.7445 (OUTLIER) cc_final: 0.6990 (t) REVERT: J 193 GLU cc_start: 0.7045 (tp30) cc_final: 0.6729 (tp30) REVERT: J 207 LYS cc_start: 0.8761 (mmtm) cc_final: 0.8533 (mmtm) REVERT: J 232 LYS cc_start: 0.8503 (mmtm) cc_final: 0.7990 (mmtm) REVERT: J 233 LYS cc_start: 0.7949 (ptpt) cc_final: 0.7716 (ptpp) REVERT: J 242 MET cc_start: 0.7756 (tpp) cc_final: 0.7473 (ttt) REVERT: J 258 ASP cc_start: 0.6821 (OUTLIER) cc_final: 0.6315 (m-30) REVERT: J 288 PHE cc_start: 0.6100 (m-80) cc_final: 0.5685 (t80) REVERT: K 16 PHE cc_start: 0.7620 (t80) cc_final: 0.7245 (t80) REVERT: K 22 VAL cc_start: 0.8019 (t) cc_final: 0.7737 (p) REVERT: K 26 LEU cc_start: 0.8856 (mt) cc_final: 0.8340 (mt) REVERT: K 29 MET cc_start: 0.6993 (mtp) cc_final: 0.6673 (mtp) REVERT: K 30 ASP cc_start: 0.7767 (m-30) cc_final: 0.6447 (m-30) REVERT: K 33 ARG cc_start: 0.7720 (ptm-80) cc_final: 0.7289 (ttp80) REVERT: K 60 LYS cc_start: 0.8206 (mmmt) cc_final: 0.7794 (mmmt) REVERT: K 62 TYR cc_start: 0.8221 (t80) cc_final: 0.7687 (t80) REVERT: K 81 HIS cc_start: 0.6744 (t-170) cc_final: 0.6103 (t-170) REVERT: K 86 ASP cc_start: 0.7308 (t70) cc_final: 0.7039 (t70) REVERT: K 87 ASN cc_start: 0.7853 (m110) cc_final: 0.7574 (m-40) REVERT: K 117 LYS cc_start: 0.8654 (tmtt) cc_final: 0.8087 (tmtt) REVERT: K 118 ARG cc_start: 0.7706 (ttm170) cc_final: 0.7070 (mtm180) REVERT: K 121 GLU cc_start: 0.7411 (pp20) cc_final: 0.6545 (pp20) REVERT: K 155 LEU cc_start: 0.7707 (OUTLIER) cc_final: 0.7499 (tt) REVERT: K 156 LYS cc_start: 0.8019 (tttp) cc_final: 0.7512 (tttt) REVERT: K 157 MET cc_start: 0.7847 (ttp) cc_final: 0.7486 (ttp) REVERT: K 161 LYS cc_start: 0.9033 (tppp) cc_final: 0.8429 (ttmm) REVERT: K 175 LYS cc_start: 0.8242 (ptmt) cc_final: 0.7761 (ptmm) REVERT: K 187 ARG cc_start: 0.7262 (ttm170) cc_final: 0.6566 (ttm170) REVERT: K 208 THR cc_start: 0.7723 (p) cc_final: 0.7393 (t) REVERT: K 217 LEU cc_start: 0.7163 (OUTLIER) cc_final: 0.6884 (mt) REVERT: K 242 MET cc_start: 0.7840 (tpp) cc_final: 0.7455 (tpt) REVERT: K 243 ARG cc_start: 0.7798 (ttm-80) cc_final: 0.7263 (ttm-80) REVERT: K 279 ASP cc_start: 0.8011 (p0) cc_final: 0.7463 (t0) REVERT: K 285 LYS cc_start: 0.8211 (tptt) cc_final: 0.7882 (tptm) REVERT: L 24 LYS cc_start: 0.8187 (ptpt) cc_final: 0.7804 (ptmt) REVERT: L 25 ILE cc_start: 0.8119 (mm) cc_final: 0.7900 (mm) REVERT: L 29 MET cc_start: 0.7859 (mtp) cc_final: 0.6507 (mtp) REVERT: L 37 ASP cc_start: 0.7444 (p0) cc_final: 0.6489 (p0) REVERT: L 39 GLU cc_start: 0.5973 (mp0) cc_final: 0.5132 (mp0) REVERT: L 55 LYS cc_start: 0.8251 (mtmm) cc_final: 0.7848 (mtmt) REVERT: L 60 LYS cc_start: 0.8667 (mmmt) cc_final: 0.7936 (mmmt) REVERT: L 62 TYR cc_start: 0.7571 (t80) cc_final: 0.6985 (t80) REVERT: L 81 HIS cc_start: 0.7044 (t70) cc_final: 0.6430 (t-170) REVERT: L 83 GLU cc_start: 0.6269 (mp0) cc_final: 0.5464 (mp0) REVERT: L 84 LEU cc_start: 0.7676 (mt) cc_final: 0.7420 (mt) REVERT: L 89 LYS cc_start: 0.7588 (mmmt) cc_final: 0.7318 (mmmt) REVERT: L 96 GLU cc_start: 0.6805 (pp20) cc_final: 0.6430 (pp20) REVERT: L 98 LEU cc_start: 0.8239 (OUTLIER) cc_final: 0.7806 (mm) REVERT: L 100 GLU cc_start: 0.7406 (OUTLIER) cc_final: 0.6396 (tt0) REVERT: L 122 LEU cc_start: 0.7572 (OUTLIER) cc_final: 0.7361 (mp) REVERT: L 131 ILE cc_start: 0.7615 (OUTLIER) cc_final: 0.7203 (pt) REVERT: L 146 ARG cc_start: 0.7932 (ptm-80) cc_final: 0.7310 (ptm-80) REVERT: L 156 LYS cc_start: 0.7990 (ttpp) cc_final: 0.7521 (ttmm) REVERT: L 161 LYS cc_start: 0.8043 (mtmm) cc_final: 0.7782 (pttm) REVERT: L 175 LYS cc_start: 0.8246 (ptmt) cc_final: 0.7635 (mtmm) REVERT: L 209 PHE cc_start: 0.6737 (t80) cc_final: 0.6327 (t80) REVERT: L 212 TYR cc_start: 0.7796 (m-10) cc_final: 0.7521 (m-80) REVERT: L 233 LYS cc_start: 0.7317 (OUTLIER) cc_final: 0.6879 (pttm) REVERT: L 235 TYR cc_start: 0.7438 (t80) cc_final: 0.6498 (t80) REVERT: L 241 ASN cc_start: 0.8068 (t0) cc_final: 0.7424 (t0) REVERT: L 279 ASP cc_start: 0.7611 (p0) cc_final: 0.6209 (t0) REVERT: M 23 ARG cc_start: 0.8359 (mtm110) cc_final: 0.8064 (mtm110) REVERT: M 28 TYR cc_start: 0.7775 (m-10) cc_final: 0.7223 (m-10) REVERT: M 29 MET cc_start: 0.6480 (ptp) cc_final: 0.5609 (ptt) REVERT: M 60 LYS cc_start: 0.8511 (mmmt) cc_final: 0.7959 (mmmt) REVERT: M 62 TYR cc_start: 0.7792 (t80) cc_final: 0.7404 (t80) REVERT: M 84 LEU cc_start: 0.7744 (mt) cc_final: 0.7307 (mt) REVERT: M 95 ARG cc_start: 0.8086 (ptt180) cc_final: 0.7249 (ttp-110) REVERT: M 101 MET cc_start: 0.6672 (ppp) cc_final: 0.5876 (ppp) REVERT: M 114 ARG cc_start: 0.7727 (tpt170) cc_final: 0.7244 (tpt170) REVERT: M 121 GLU cc_start: 0.7962 (pp20) cc_final: 0.7001 (tm-30) REVERT: M 136 PHE cc_start: 0.7379 (t80) cc_final: 0.6818 (t80) REVERT: M 146 ARG cc_start: 0.7763 (tmm160) cc_final: 0.7539 (ttp80) REVERT: M 154 TRP cc_start: 0.7599 (t60) cc_final: 0.7276 (t60) REVERT: M 171 MET cc_start: 0.7510 (mmm) cc_final: 0.7290 (mmm) REVERT: M 175 LYS cc_start: 0.8707 (ptmt) cc_final: 0.8483 (ptmt) REVERT: M 178 LEU cc_start: 0.8503 (OUTLIER) cc_final: 0.8101 (mp) REVERT: M 211 GLU cc_start: 0.7848 (OUTLIER) cc_final: 0.7024 (pp20) REVERT: M 212 TYR cc_start: 0.7121 (m-10) cc_final: 0.6670 (m-10) REVERT: M 215 LYS cc_start: 0.8559 (OUTLIER) cc_final: 0.8218 (pttp) REVERT: M 235 TYR cc_start: 0.7758 (t80) cc_final: 0.7237 (t80) REVERT: M 241 ASN cc_start: 0.7571 (t0) cc_final: 0.6993 (t0) REVERT: M 245 LEU cc_start: 0.8138 (tt) cc_final: 0.7783 (pp) REVERT: M 248 LEU cc_start: 0.8813 (OUTLIER) cc_final: 0.8313 (tp) REVERT: M 255 GLU cc_start: 0.6847 (mt-10) cc_final: 0.6433 (mt-10) REVERT: M 271 PHE cc_start: 0.7237 (t80) cc_final: 0.6607 (t80) REVERT: M 274 LYS cc_start: 0.8783 (mttt) cc_final: 0.8054 (mmmt) REVERT: M 275 LEU cc_start: 0.8759 (mt) cc_final: 0.8044 (mt) REVERT: M 285 LYS cc_start: 0.8745 (tptt) cc_final: 0.8369 (mptt) REVERT: M 311 TYR cc_start: 0.7227 (t80) cc_final: 0.6917 (t80) REVERT: N 29 MET cc_start: 0.7738 (mtp) cc_final: 0.7061 (mtp) REVERT: N 41 GLU cc_start: 0.6254 (OUTLIER) cc_final: 0.5907 (tp30) REVERT: N 89 LYS cc_start: 0.7752 (mmmt) cc_final: 0.7400 (mmmt) REVERT: N 95 ARG cc_start: 0.8371 (ttm110) cc_final: 0.7552 (mtm110) REVERT: N 135 GLU cc_start: 0.4671 (mm-30) cc_final: 0.4340 (mm-30) REVERT: N 148 LEU cc_start: 0.7127 (mp) cc_final: 0.6842 (mp) REVERT: N 209 PHE cc_start: 0.7167 (t80) cc_final: 0.6790 (t80) REVERT: N 212 TYR cc_start: 0.8043 (m-80) cc_final: 0.7704 (m-80) REVERT: N 234 LEU cc_start: 0.7545 (mt) cc_final: 0.7254 (mm) REVERT: N 245 LEU cc_start: 0.8147 (tt) cc_final: 0.7754 (pp) REVERT: N 271 PHE cc_start: 0.7279 (t80) cc_final: 0.6890 (t80) REVERT: N 280 LYS cc_start: 0.8554 (mmmm) cc_final: 0.8239 (mmmm) outliers start: 216 outliers final: 136 residues processed: 1425 average time/residue: 0.2430 time to fit residues: 533.4044 Evaluate side-chains 1462 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 176 poor density : 1286 time to evaluate : 0.987 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 31 ARG Chi-restraints excluded: chain A residue 57 THR Chi-restraints excluded: chain A residue 100 GLU Chi-restraints excluded: chain A residue 135 GLU Chi-restraints excluded: chain A residue 262 GLU Chi-restraints excluded: chain B residue 11 ARG Chi-restraints excluded: chain B residue 30 ASP Chi-restraints excluded: chain B residue 81 HIS Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 96 GLU Chi-restraints excluded: chain B residue 105 LEU Chi-restraints excluded: chain B residue 123 ILE Chi-restraints excluded: chain B residue 189 SER Chi-restraints excluded: chain B residue 191 GLN Chi-restraints excluded: chain B residue 217 LEU Chi-restraints excluded: chain B residue 233 LYS Chi-restraints excluded: chain B residue 248 LEU Chi-restraints excluded: chain B residue 258 ASP Chi-restraints excluded: chain B residue 262 GLU Chi-restraints excluded: chain B residue 297 ASP Chi-restraints excluded: chain C residue 82 ILE Chi-restraints excluded: chain C residue 100 GLU Chi-restraints excluded: chain C residue 121 GLU Chi-restraints excluded: chain C residue 148 LEU Chi-restraints excluded: chain C residue 151 VAL Chi-restraints excluded: chain C residue 159 LEU Chi-restraints excluded: chain C residue 258 ASP Chi-restraints excluded: chain C residue 262 GLU Chi-restraints excluded: chain C residue 275 LEU Chi-restraints excluded: chain D residue 19 THR Chi-restraints excluded: chain D residue 35 LEU Chi-restraints excluded: chain D residue 39 GLU Chi-restraints excluded: chain D residue 40 SER Chi-restraints excluded: chain D residue 51 SER Chi-restraints excluded: chain D residue 81 HIS Chi-restraints excluded: chain D residue 110 THR Chi-restraints excluded: chain D residue 116 THR Chi-restraints excluded: chain D residue 131 ILE Chi-restraints excluded: chain D residue 178 LEU Chi-restraints excluded: chain D residue 229 SER Chi-restraints excluded: chain D residue 248 LEU Chi-restraints excluded: chain D residue 258 ASP Chi-restraints excluded: chain D residue 262 GLU Chi-restraints excluded: chain D residue 294 VAL Chi-restraints excluded: chain D residue 296 GLU Chi-restraints excluded: chain E residue 19 THR Chi-restraints excluded: chain E residue 39 GLU Chi-restraints excluded: chain E residue 41 GLU Chi-restraints excluded: chain E residue 46 MET Chi-restraints excluded: chain E residue 53 VAL Chi-restraints excluded: chain E residue 82 ILE Chi-restraints excluded: chain E residue 112 LEU Chi-restraints excluded: chain E residue 114 ARG Chi-restraints excluded: chain E residue 116 THR Chi-restraints excluded: chain E residue 123 ILE Chi-restraints excluded: chain E residue 148 LEU Chi-restraints excluded: chain E residue 149 THR Chi-restraints excluded: chain E residue 189 SER Chi-restraints excluded: chain E residue 208 THR Chi-restraints excluded: chain E residue 211 GLU Chi-restraints excluded: chain E residue 217 LEU Chi-restraints excluded: chain E residue 233 LYS Chi-restraints excluded: chain E residue 253 SER Chi-restraints excluded: chain E residue 257 ILE Chi-restraints excluded: chain E residue 261 HIS Chi-restraints excluded: chain E residue 275 LEU Chi-restraints excluded: chain E residue 294 VAL Chi-restraints excluded: chain E residue 311 TYR Chi-restraints excluded: chain F residue 19 THR Chi-restraints excluded: chain F residue 39 GLU Chi-restraints excluded: chain F residue 40 SER Chi-restraints excluded: chain F residue 41 GLU Chi-restraints excluded: chain F residue 45 MET Chi-restraints excluded: chain F residue 59 ILE Chi-restraints excluded: chain F residue 91 VAL Chi-restraints excluded: chain F residue 92 ASP Chi-restraints excluded: chain F residue 105 LEU Chi-restraints excluded: chain F residue 123 ILE Chi-restraints excluded: chain F residue 189 SER Chi-restraints excluded: chain F residue 208 THR Chi-restraints excluded: chain F residue 262 GLU Chi-restraints excluded: chain F residue 265 THR Chi-restraints excluded: chain F residue 311 TYR Chi-restraints excluded: chain G residue 82 ILE Chi-restraints excluded: chain G residue 92 ASP Chi-restraints excluded: chain G residue 99 VAL Chi-restraints excluded: chain G residue 132 ILE Chi-restraints excluded: chain G residue 134 ASP Chi-restraints excluded: chain G residue 184 LEU Chi-restraints excluded: chain G residue 195 ARG Chi-restraints excluded: chain G residue 208 THR Chi-restraints excluded: chain G residue 241 ASN Chi-restraints excluded: chain G residue 262 GLU Chi-restraints excluded: chain G residue 275 LEU Chi-restraints excluded: chain H residue 17 VAL Chi-restraints excluded: chain H residue 39 GLU Chi-restraints excluded: chain H residue 45 MET Chi-restraints excluded: chain H residue 46 MET Chi-restraints excluded: chain H residue 79 VAL Chi-restraints excluded: chain H residue 81 HIS Chi-restraints excluded: chain H residue 84 LEU Chi-restraints excluded: chain H residue 157 MET Chi-restraints excluded: chain H residue 262 GLU Chi-restraints excluded: chain H residue 270 VAL Chi-restraints excluded: chain H residue 277 SER Chi-restraints excluded: chain I residue 84 LEU Chi-restraints excluded: chain I residue 98 LEU Chi-restraints excluded: chain I residue 100 GLU Chi-restraints excluded: chain I residue 112 LEU Chi-restraints excluded: chain I residue 133 ILE Chi-restraints excluded: chain I residue 147 VAL Chi-restraints excluded: chain I residue 175 LYS Chi-restraints excluded: chain I residue 178 LEU Chi-restraints excluded: chain I residue 220 GLU Chi-restraints excluded: chain I residue 242 MET Chi-restraints excluded: chain I residue 258 ASP Chi-restraints excluded: chain I residue 262 GLU Chi-restraints excluded: chain J residue 24 LYS Chi-restraints excluded: chain J residue 81 HIS Chi-restraints excluded: chain J residue 122 LEU Chi-restraints excluded: chain J residue 134 ASP Chi-restraints excluded: chain J residue 151 VAL Chi-restraints excluded: chain J residue 189 SER Chi-restraints excluded: chain J residue 208 THR Chi-restraints excluded: chain J residue 234 LEU Chi-restraints excluded: chain J residue 258 ASP Chi-restraints excluded: chain J residue 262 GLU Chi-restraints excluded: chain J residue 269 PHE Chi-restraints excluded: chain J residue 273 SER Chi-restraints excluded: chain K residue 19 THR Chi-restraints excluded: chain K residue 45 MET Chi-restraints excluded: chain K residue 82 ILE Chi-restraints excluded: chain K residue 130 LEU Chi-restraints excluded: chain K residue 155 LEU Chi-restraints excluded: chain K residue 190 ILE Chi-restraints excluded: chain K residue 217 LEU Chi-restraints excluded: chain L residue 45 MET Chi-restraints excluded: chain L residue 63 LEU Chi-restraints excluded: chain L residue 98 LEU Chi-restraints excluded: chain L residue 100 GLU Chi-restraints excluded: chain L residue 122 LEU Chi-restraints excluded: chain L residue 123 ILE Chi-restraints excluded: chain L residue 131 ILE Chi-restraints excluded: chain L residue 147 VAL Chi-restraints excluded: chain L residue 192 VAL Chi-restraints excluded: chain L residue 213 LEU Chi-restraints excluded: chain L residue 233 LYS Chi-restraints excluded: chain L residue 262 GLU Chi-restraints excluded: chain L residue 295 THR Chi-restraints excluded: chain M residue 31 ARG Chi-restraints excluded: chain M residue 33 ARG Chi-restraints excluded: chain M residue 47 VAL Chi-restraints excluded: chain M residue 115 LEU Chi-restraints excluded: chain M residue 178 LEU Chi-restraints excluded: chain M residue 183 GLN Chi-restraints excluded: chain M residue 190 ILE Chi-restraints excluded: chain M residue 191 GLN Chi-restraints excluded: chain M residue 208 THR Chi-restraints excluded: chain M residue 211 GLU Chi-restraints excluded: chain M residue 215 LYS Chi-restraints excluded: chain M residue 234 LEU Chi-restraints excluded: chain M residue 248 LEU Chi-restraints excluded: chain M residue 262 GLU Chi-restraints excluded: chain M residue 286 ASN Chi-restraints excluded: chain M residue 300 ARG Chi-restraints excluded: chain N residue 41 GLU Chi-restraints excluded: chain N residue 53 VAL Chi-restraints excluded: chain N residue 82 ILE Chi-restraints excluded: chain N residue 100 GLU Chi-restraints excluded: chain N residue 173 TYR Chi-restraints excluded: chain N residue 187 ARG Chi-restraints excluded: chain N residue 211 GLU Chi-restraints excluded: chain N residue 262 GLU Chi-restraints excluded: chain N residue 265 THR Chi-restraints excluded: chain N residue 275 LEU Chi-restraints excluded: chain N residue 314 HIS Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 440 random chunks: chunk 294 optimal weight: 0.8980 chunk 382 optimal weight: 0.0470 chunk 389 optimal weight: 2.9990 chunk 72 optimal weight: 0.0030 chunk 134 optimal weight: 1.9990 chunk 326 optimal weight: 0.7980 chunk 237 optimal weight: 3.9990 chunk 89 optimal weight: 0.9980 chunk 6 optimal weight: 0.8980 chunk 19 optimal weight: 0.6980 chunk 386 optimal weight: 0.9980 overall best weight: 0.4888 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 81 HIS ** C 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 81 HIS ** E 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 185 HIS H 138 HIS ** H 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 145 ASN I 185 HIS J 64 ASN ** K 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 81 HIS M 179 GLN M 191 GLN ** M 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 185 HIS Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4364 r_free = 0.4364 target = 0.172844 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 55)----------------| | r_work = 0.3932 r_free = 0.3932 target = 0.139463 restraints weight = 70634.658| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 42)----------------| | r_work = 0.3991 r_free = 0.3991 target = 0.144151 restraints weight = 38735.830| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 40)----------------| | r_work = 0.4032 r_free = 0.4032 target = 0.147332 restraints weight = 24841.527| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 33)----------------| | r_work = 0.4058 r_free = 0.4058 target = 0.149443 restraints weight = 17795.622| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 32)----------------| | r_work = 0.4074 r_free = 0.4074 target = 0.150702 restraints weight = 14020.011| |-----------------------------------------------------------------------------| r_work (final): 0.4062 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6643 moved from start: 0.5642 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 37270 Z= 0.147 Angle : 0.832 16.813 50798 Z= 0.408 Chirality : 0.048 0.299 5678 Planarity : 0.005 0.057 6232 Dihedral : 15.898 94.209 6092 Min Nonbonded Distance : 2.420 Molprobity Statistics. All-atom Clashscore : 15.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.49 % Favored : 92.51 % Rotamer: Outliers : 4.98 % Allowed : 35.85 % Favored : 59.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.45 % Twisted General : 0.05 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.21 (0.13), residues: 4326 helix: 0.07 (0.11), residues: 2296 sheet: -1.70 (0.26), residues: 476 loop : -1.71 (0.16), residues: 1554 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG I 31 TYR 0.049 0.002 TYR L 48 PHE 0.029 0.002 PHE K 271 TRP 0.024 0.002 TRP I 308 HIS 0.023 0.001 HIS D 81 Details of bonding type rmsd covalent geometry : bond 0.00347 (37268) covalent geometry : angle 0.83152 (50798) hydrogen bonds : bond 0.03348 ( 1481) hydrogen bonds : angle 4.08546 ( 4320) Misc. bond : bond 0.00054 ( 2) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8652 Ramachandran restraints generated. 4326 Oldfield, 0 Emsley, 4326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8652 Ramachandran restraints generated. 4326 Oldfield, 0 Emsley, 4326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1484 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 187 poor density : 1297 time to evaluate : 1.052 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 24 LYS cc_start: 0.8752 (ptmt) cc_final: 0.8028 (pttt) REVERT: A 60 LYS cc_start: 0.8380 (mmmt) cc_final: 0.7976 (mmmt) REVERT: A 89 LYS cc_start: 0.7966 (mmmt) cc_final: 0.7462 (mmmt) REVERT: A 100 GLU cc_start: 0.7825 (OUTLIER) cc_final: 0.7253 (tt0) REVERT: A 117 LYS cc_start: 0.8503 (tmtt) cc_final: 0.8235 (tmtt) REVERT: A 129 LYS cc_start: 0.8002 (mmtt) cc_final: 0.7060 (mmtt) REVERT: A 156 LYS cc_start: 0.8642 (ttpp) cc_final: 0.8170 (mtpp) REVERT: A 157 MET cc_start: 0.7996 (ttp) cc_final: 0.7660 (ttp) REVERT: A 185 HIS cc_start: 0.7087 (t70) cc_final: 0.6836 (t-170) REVERT: A 212 TYR cc_start: 0.7732 (m-10) cc_final: 0.7465 (m-10) REVERT: A 241 ASN cc_start: 0.7205 (t0) cc_final: 0.6872 (t0) REVERT: B 11 ARG cc_start: 0.7079 (OUTLIER) cc_final: 0.6310 (tmm-80) REVERT: B 13 LYS cc_start: 0.8436 (tptt) cc_final: 0.8191 (tptt) REVERT: B 17 VAL cc_start: 0.7320 (m) cc_final: 0.6838 (p) REVERT: B 24 LYS cc_start: 0.8443 (tttt) cc_final: 0.8062 (ttpt) REVERT: B 31 ARG cc_start: 0.7560 (ttt90) cc_final: 0.7194 (ttt90) REVERT: B 41 GLU cc_start: 0.7242 (tp30) cc_final: 0.6858 (tp30) REVERT: B 80 LEU cc_start: 0.8547 (mp) cc_final: 0.8210 (mm) REVERT: B 82 ILE cc_start: 0.8418 (mp) cc_final: 0.8107 (mp) REVERT: B 101 MET cc_start: 0.6914 (ptt) cc_final: 0.6575 (pmm) REVERT: B 123 ILE cc_start: 0.8996 (OUTLIER) cc_final: 0.8733 (tp) REVERT: B 129 LYS cc_start: 0.8381 (ttpp) cc_final: 0.7805 (ttpp) REVERT: B 134 ASP cc_start: 0.6269 (t0) cc_final: 0.5508 (t0) REVERT: B 135 GLU cc_start: 0.7049 (mm-30) cc_final: 0.6406 (mm-30) REVERT: B 137 GLN cc_start: 0.8219 (pm20) cc_final: 0.7731 (pm20) REVERT: B 138 HIS cc_start: 0.7935 (m-70) cc_final: 0.7704 (m170) REVERT: B 157 MET cc_start: 0.7392 (ttp) cc_final: 0.6779 (ttp) REVERT: B 161 LYS cc_start: 0.8078 (mtmm) cc_final: 0.7677 (mtmm) REVERT: B 168 ILE cc_start: 0.7636 (mt) cc_final: 0.7176 (pt) REVERT: B 171 MET cc_start: 0.6780 (mmm) cc_final: 0.6535 (tmm) REVERT: B 179 GLN cc_start: 0.8121 (mp10) cc_final: 0.7331 (mp10) REVERT: B 185 HIS cc_start: 0.7498 (t70) cc_final: 0.6839 (t70) REVERT: B 191 GLN cc_start: 0.8439 (OUTLIER) cc_final: 0.8169 (pm20) REVERT: B 210 LEU cc_start: 0.7952 (mt) cc_final: 0.7028 (tt) REVERT: B 214 ASP cc_start: 0.8190 (m-30) cc_final: 0.7307 (m-30) REVERT: B 241 ASN cc_start: 0.6535 (t0) cc_final: 0.6253 (t0) REVERT: B 242 MET cc_start: 0.7557 (tpp) cc_final: 0.7145 (ttt) REVERT: B 258 ASP cc_start: 0.6711 (OUTLIER) cc_final: 0.6307 (m-30) REVERT: B 271 PHE cc_start: 0.7425 (t80) cc_final: 0.6786 (t80) REVERT: C 8 ARG cc_start: 0.7935 (mtp85) cc_final: 0.7564 (mtt-85) REVERT: C 14 ARG cc_start: 0.6601 (mtm110) cc_final: 0.6304 (mtm110) REVERT: C 23 ARG cc_start: 0.7654 (ptp90) cc_final: 0.7190 (mtm110) REVERT: C 29 MET cc_start: 0.7557 (mtp) cc_final: 0.7197 (mtp) REVERT: C 33 ARG cc_start: 0.7661 (mtp-110) cc_final: 0.7294 (mtp-110) REVERT: C 40 SER cc_start: 0.8799 (m) cc_final: 0.8458 (p) REVERT: C 44 CYS cc_start: 0.7169 (m) cc_final: 0.6920 (m) REVERT: C 60 LYS cc_start: 0.7670 (mmmt) cc_final: 0.7350 (ttmm) REVERT: C 61 LYS cc_start: 0.8409 (tppt) cc_final: 0.8010 (tppt) REVERT: C 89 LYS cc_start: 0.8406 (mmmt) cc_final: 0.7947 (mmmt) REVERT: C 95 ARG cc_start: 0.8371 (mtm-85) cc_final: 0.8079 (mtm-85) REVERT: C 98 LEU cc_start: 0.8452 (tp) cc_final: 0.8053 (tp) REVERT: C 100 GLU cc_start: 0.7989 (OUTLIER) cc_final: 0.7761 (tm-30) REVERT: C 114 ARG cc_start: 0.7543 (ptp-170) cc_final: 0.6904 (ptp-170) REVERT: C 117 LYS cc_start: 0.8681 (tmtt) cc_final: 0.8007 (tmtt) REVERT: C 121 GLU cc_start: 0.7882 (pp20) cc_final: 0.7642 (pp20) REVERT: C 128 VAL cc_start: 0.8753 (t) cc_final: 0.8299 (p) REVERT: C 129 LYS cc_start: 0.8811 (mtmm) cc_final: 0.7898 (mtmm) REVERT: C 134 ASP cc_start: 0.6561 (m-30) cc_final: 0.6236 (m-30) REVERT: C 135 GLU cc_start: 0.6870 (mm-30) cc_final: 0.6420 (mm-30) REVERT: C 150 GLN cc_start: 0.8641 (mt0) cc_final: 0.7969 (mt0) REVERT: C 153 ASN cc_start: 0.8493 (m-40) cc_final: 0.7803 (m-40) REVERT: C 176 VAL cc_start: 0.8784 (m) cc_final: 0.8557 (p) REVERT: C 187 ARG cc_start: 0.7702 (ttm110) cc_final: 0.7339 (ttm-80) REVERT: C 191 GLN cc_start: 0.7729 (mp10) cc_final: 0.6837 (mp10) REVERT: C 199 TYR cc_start: 0.4457 (p90) cc_final: 0.3982 (p90) REVERT: C 211 GLU cc_start: 0.7194 (pp20) cc_final: 0.6754 (pp20) REVERT: C 235 TYR cc_start: 0.6269 (t80) cc_final: 0.6024 (t80) REVERT: C 241 ASN cc_start: 0.7510 (t0) cc_final: 0.7057 (t0) REVERT: C 250 TYR cc_start: 0.7663 (t80) cc_final: 0.7290 (t80) REVERT: C 251 GLN cc_start: 0.8232 (mm-40) cc_final: 0.7644 (mm110) REVERT: C 258 ASP cc_start: 0.5387 (OUTLIER) cc_final: 0.5183 (m-30) REVERT: C 279 ASP cc_start: 0.6504 (m-30) cc_final: 0.5599 (m-30) REVERT: C 309 GLU cc_start: 0.6353 (pm20) cc_final: 0.5939 (pm20) REVERT: D 8 ARG cc_start: 0.8079 (ptp-110) cc_final: 0.7580 (ptp-110) REVERT: D 29 MET cc_start: 0.7150 (mmp) cc_final: 0.6706 (mmp) REVERT: D 36 SER cc_start: 0.8653 (m) cc_final: 0.8379 (m) REVERT: D 37 ASP cc_start: 0.7159 (p0) cc_final: 0.6791 (p0) REVERT: D 60 LYS cc_start: 0.8146 (mmmt) cc_final: 0.7851 (mmtp) REVERT: D 61 LYS cc_start: 0.8451 (tppt) cc_final: 0.7728 (tppt) REVERT: D 62 TYR cc_start: 0.8817 (t80) cc_final: 0.8488 (t80) REVERT: D 64 ASN cc_start: 0.8599 (t0) cc_final: 0.8282 (t0) REVERT: D 86 ASP cc_start: 0.7102 (t70) cc_final: 0.6859 (t70) REVERT: D 87 ASN cc_start: 0.8312 (m110) cc_final: 0.7942 (m110) REVERT: D 100 GLU cc_start: 0.7278 (tm-30) cc_final: 0.7072 (tm-30) REVERT: D 101 MET cc_start: 0.7854 (ppp) cc_final: 0.7553 (ppp) REVERT: D 121 GLU cc_start: 0.7652 (pt0) cc_final: 0.7448 (mt-10) REVERT: D 131 ILE cc_start: 0.8658 (OUTLIER) cc_final: 0.7861 (pt) REVERT: D 156 LYS cc_start: 0.8420 (ttpp) cc_final: 0.7954 (ttpp) REVERT: D 171 MET cc_start: 0.7178 (mmm) cc_final: 0.6949 (mtm) REVERT: D 173 TYR cc_start: 0.8200 (p90) cc_final: 0.7705 (p90) REVERT: D 175 LYS cc_start: 0.8188 (ttmt) cc_final: 0.7856 (ttmt) REVERT: D 181 ASN cc_start: 0.7849 (t0) cc_final: 0.7613 (p0) REVERT: D 188 PHE cc_start: 0.7217 (m-10) cc_final: 0.7000 (m-10) REVERT: D 191 GLN cc_start: 0.7371 (mp10) cc_final: 0.6921 (mp10) REVERT: D 193 GLU cc_start: 0.7621 (tp30) cc_final: 0.6908 (tp30) REVERT: D 212 TYR cc_start: 0.7577 (m-10) cc_final: 0.7075 (m-10) REVERT: D 237 PHE cc_start: 0.7124 (t80) cc_final: 0.6886 (t80) REVERT: D 248 LEU cc_start: 0.7207 (OUTLIER) cc_final: 0.6904 (tp) REVERT: D 258 ASP cc_start: 0.6865 (OUTLIER) cc_final: 0.6480 (m-30) REVERT: D 266 GLU cc_start: 0.7182 (tp30) cc_final: 0.6852 (mm-30) REVERT: D 271 PHE cc_start: 0.7855 (t80) cc_final: 0.7432 (t80) REVERT: D 296 GLU cc_start: 0.7082 (OUTLIER) cc_final: 0.6797 (tm-30) REVERT: D 298 MET cc_start: 0.7767 (mmm) cc_final: 0.7434 (mmm) REVERT: E 23 ARG cc_start: 0.7764 (ptp90) cc_final: 0.7112 (ptt-90) REVERT: E 24 LYS cc_start: 0.8357 (tmtt) cc_final: 0.7968 (tmtt) REVERT: E 41 GLU cc_start: 0.7118 (OUTLIER) cc_final: 0.6736 (tp30) REVERT: E 45 MET cc_start: 0.7099 (ttp) cc_final: 0.6844 (ttm) REVERT: E 59 ILE cc_start: 0.8299 (mt) cc_final: 0.8019 (mm) REVERT: E 60 LYS cc_start: 0.8495 (mmtp) cc_final: 0.8081 (mmtm) REVERT: E 61 LYS cc_start: 0.8278 (tppt) cc_final: 0.7925 (tppt) REVERT: E 89 LYS cc_start: 0.7766 (mmmm) cc_final: 0.7556 (mtpp) REVERT: E 95 ARG cc_start: 0.7923 (mtm110) cc_final: 0.7457 (ptp90) REVERT: E 107 LEU cc_start: 0.7651 (pt) cc_final: 0.7305 (tt) REVERT: E 109 GLU cc_start: 0.6488 (pm20) cc_final: 0.5988 (pm20) REVERT: E 118 ARG cc_start: 0.8018 (ttm170) cc_final: 0.7033 (mtp85) REVERT: E 121 GLU cc_start: 0.7312 (pp20) cc_final: 0.6846 (pp20) REVERT: E 129 LYS cc_start: 0.8352 (mmtt) cc_final: 0.8143 (mmtt) REVERT: E 137 GLN cc_start: 0.8085 (pm20) cc_final: 0.7759 (pm20) REVERT: E 146 ARG cc_start: 0.7611 (ptm160) cc_final: 0.7212 (ptm-80) REVERT: E 156 LYS cc_start: 0.8026 (tptt) cc_final: 0.7763 (tptt) REVERT: E 157 MET cc_start: 0.8035 (ttp) cc_final: 0.7814 (ttp) REVERT: E 175 LYS cc_start: 0.8584 (ptmt) cc_final: 0.8060 (ttmm) REVERT: E 176 VAL cc_start: 0.8328 (m) cc_final: 0.7909 (p) REVERT: E 179 GLN cc_start: 0.6978 (mm-40) cc_final: 0.6677 (mm-40) REVERT: E 191 GLN cc_start: 0.6460 (mt0) cc_final: 0.5852 (mt0) REVERT: E 210 LEU cc_start: 0.8208 (mt) cc_final: 0.7686 (mt) REVERT: E 211 GLU cc_start: 0.7549 (OUTLIER) cc_final: 0.7079 (pp20) REVERT: E 217 LEU cc_start: 0.7806 (OUTLIER) cc_final: 0.7346 (mp) REVERT: E 233 LYS cc_start: 0.7411 (OUTLIER) cc_final: 0.7035 (pttm) REVERT: E 241 ASN cc_start: 0.6891 (m-40) cc_final: 0.6558 (m-40) REVERT: E 255 GLU cc_start: 0.7233 (mt-10) cc_final: 0.7017 (mt-10) REVERT: E 257 ILE cc_start: 0.7598 (OUTLIER) cc_final: 0.7328 (tp) REVERT: E 261 HIS cc_start: 0.7130 (OUTLIER) cc_final: 0.6648 (t-90) REVERT: E 277 SER cc_start: 0.7786 (p) cc_final: 0.7517 (t) REVERT: E 282 ASN cc_start: 0.7602 (p0) cc_final: 0.7354 (p0) REVERT: F 8 ARG cc_start: 0.8292 (ttm-80) cc_final: 0.8029 (mmm-85) REVERT: F 13 LYS cc_start: 0.8754 (tptt) cc_final: 0.8292 (tptm) REVERT: F 23 ARG cc_start: 0.8143 (mtm110) cc_final: 0.7688 (mtm-85) REVERT: F 26 LEU cc_start: 0.7874 (mt) cc_final: 0.7446 (pp) REVERT: F 32 CYS cc_start: 0.8385 (m) cc_final: 0.7826 (m) REVERT: F 45 MET cc_start: 0.7721 (OUTLIER) cc_final: 0.6782 (ptp) REVERT: F 95 ARG cc_start: 0.8647 (OUTLIER) cc_final: 0.8069 (ptp-170) REVERT: F 109 GLU cc_start: 0.7820 (pm20) cc_final: 0.7403 (pm20) REVERT: F 138 HIS cc_start: 0.7465 (m-70) cc_final: 0.7089 (m-70) REVERT: F 150 GLN cc_start: 0.7458 (mm-40) cc_final: 0.6898 (mm110) REVERT: F 155 LEU cc_start: 0.8676 (mt) cc_final: 0.8390 (mt) REVERT: F 156 LYS cc_start: 0.8223 (ttpp) cc_final: 0.7922 (tppt) REVERT: F 161 LYS cc_start: 0.8654 (ttmm) cc_final: 0.8346 (mmmm) REVERT: F 171 MET cc_start: 0.6787 (mmm) cc_final: 0.5700 (mmm) REVERT: F 175 LYS cc_start: 0.8071 (ptmt) cc_final: 0.7202 (ptmt) REVERT: F 179 GLN cc_start: 0.8371 (mt0) cc_final: 0.7687 (mt0) REVERT: F 191 GLN cc_start: 0.5953 (mp10) cc_final: 0.5559 (mp-120) REVERT: F 195 ARG cc_start: 0.6661 (mtp180) cc_final: 0.6367 (ttt-90) REVERT: F 233 LYS cc_start: 0.8148 (pttm) cc_final: 0.7871 (mtmm) REVERT: F 300 ARG cc_start: 0.8094 (ttm110) cc_final: 0.7789 (ttm110) REVERT: G 11 ARG cc_start: 0.7854 (tmm-80) cc_final: 0.7305 (tmm-80) REVERT: G 29 MET cc_start: 0.6994 (mtp) cc_final: 0.6301 (mtp) REVERT: G 59 ILE cc_start: 0.8404 (tt) cc_final: 0.8191 (mm) REVERT: G 60 LYS cc_start: 0.8154 (mmmt) cc_final: 0.7576 (tptp) REVERT: G 61 LYS cc_start: 0.8294 (tppt) cc_final: 0.7316 (tppt) REVERT: G 84 LEU cc_start: 0.6482 (tp) cc_final: 0.6223 (tt) REVERT: G 95 ARG cc_start: 0.8050 (ptt180) cc_final: 0.7676 (mtm110) REVERT: G 134 ASP cc_start: 0.6119 (OUTLIER) cc_final: 0.5688 (m-30) REVERT: G 141 GLU cc_start: 0.6697 (tp30) cc_final: 0.6403 (tp30) REVERT: G 171 MET cc_start: 0.7180 (mmm) cc_final: 0.6810 (mmm) REVERT: G 206 PHE cc_start: 0.6867 (p90) cc_final: 0.6662 (p90) REVERT: G 210 LEU cc_start: 0.8130 (mt) cc_final: 0.6746 (tt) REVERT: G 214 ASP cc_start: 0.7454 (m-30) cc_final: 0.6897 (m-30) REVERT: G 263 THR cc_start: 0.6835 (t) cc_final: 0.6532 (m) REVERT: H 11 ARG cc_start: 0.7663 (tmm-80) cc_final: 0.7060 (tmm-80) REVERT: H 17 VAL cc_start: 0.5537 (OUTLIER) cc_final: 0.4620 (m) REVERT: H 31 ARG cc_start: 0.8142 (OUTLIER) cc_final: 0.7789 (ptt90) REVERT: H 37 ASP cc_start: 0.7189 (p0) cc_final: 0.6659 (p0) REVERT: H 46 MET cc_start: 0.4124 (OUTLIER) cc_final: 0.3633 (pmm) REVERT: H 60 LYS cc_start: 0.8613 (mmmt) cc_final: 0.7820 (mmmm) REVERT: H 65 GLN cc_start: 0.7898 (pt0) cc_final: 0.7576 (pp30) REVERT: H 101 MET cc_start: 0.4842 (ppp) cc_final: 0.4402 (ppp) REVERT: H 114 ARG cc_start: 0.7259 (ptp-170) cc_final: 0.6983 (ptp90) REVERT: H 117 LYS cc_start: 0.8412 (tmtt) cc_final: 0.7956 (tmtt) REVERT: H 118 ARG cc_start: 0.8021 (ttm170) cc_final: 0.7122 (ttm170) REVERT: H 121 GLU cc_start: 0.6760 (pp20) cc_final: 0.6379 (pp20) REVERT: H 146 ARG cc_start: 0.7204 (mmp80) cc_final: 0.6875 (mmp80) REVERT: H 153 ASN cc_start: 0.8189 (m-40) cc_final: 0.7706 (m-40) REVERT: H 154 TRP cc_start: 0.7766 (t-100) cc_final: 0.7498 (t-100) REVERT: H 190 ILE cc_start: 0.7426 (mt) cc_final: 0.7066 (pt) REVERT: I 46 MET cc_start: 0.5510 (tpt) cc_final: 0.5175 (tmm) REVERT: I 60 LYS cc_start: 0.8540 (mmmt) cc_final: 0.8244 (mmmt) REVERT: I 61 LYS cc_start: 0.8089 (tppt) cc_final: 0.7606 (tppt) REVERT: I 100 GLU cc_start: 0.7490 (OUTLIER) cc_final: 0.7226 (tm-30) REVERT: I 101 MET cc_start: 0.6649 (ppp) cc_final: 0.5908 (ppp) REVERT: I 122 LEU cc_start: 0.7150 (OUTLIER) cc_final: 0.6754 (tt) REVERT: I 135 GLU cc_start: 0.5401 (mm-30) cc_final: 0.4726 (mm-30) REVERT: I 156 LYS cc_start: 0.8389 (ttpp) cc_final: 0.8110 (ttpp) REVERT: I 157 MET cc_start: 0.7158 (ttp) cc_final: 0.6816 (ttp) REVERT: I 161 LYS cc_start: 0.8382 (mtmm) cc_final: 0.7795 (ttmm) REVERT: I 171 MET cc_start: 0.7476 (mmm) cc_final: 0.7147 (mmm) REVERT: I 193 GLU cc_start: 0.7009 (tp30) cc_final: 0.6731 (tp30) REVERT: I 212 TYR cc_start: 0.7044 (m-10) cc_final: 0.6753 (m-10) REVERT: I 247 ASN cc_start: 0.7626 (t0) cc_final: 0.7277 (t0) REVERT: I 258 ASP cc_start: 0.6908 (OUTLIER) cc_final: 0.6510 (m-30) REVERT: I 271 PHE cc_start: 0.7616 (t80) cc_final: 0.6824 (t80) REVERT: I 280 LYS cc_start: 0.8355 (mmmt) cc_final: 0.7939 (mmtm) REVERT: I 299 LEU cc_start: 0.7860 (mp) cc_final: 0.7619 (mt) REVERT: I 300 ARG cc_start: 0.7341 (ttp80) cc_final: 0.6365 (ttp80) REVERT: I 308 TRP cc_start: 0.5837 (m100) cc_final: 0.5448 (m100) REVERT: J 35 LEU cc_start: 0.8304 (tp) cc_final: 0.8014 (tt) REVERT: J 60 LYS cc_start: 0.8381 (mmmt) cc_final: 0.7805 (mmmm) REVERT: J 83 GLU cc_start: 0.6295 (pm20) cc_final: 0.5830 (pm20) REVERT: J 84 LEU cc_start: 0.8711 (tp) cc_final: 0.8438 (tp) REVERT: J 89 LYS cc_start: 0.8265 (mmmt) cc_final: 0.7714 (ttmm) REVERT: J 100 GLU cc_start: 0.7600 (tm-30) cc_final: 0.7272 (tm-30) REVERT: J 117 LYS cc_start: 0.8521 (tmtt) cc_final: 0.8107 (tmtt) REVERT: J 121 GLU cc_start: 0.7821 (pp20) cc_final: 0.7285 (pp20) REVERT: J 122 LEU cc_start: 0.8670 (OUTLIER) cc_final: 0.8213 (mp) REVERT: J 134 ASP cc_start: 0.6844 (OUTLIER) cc_final: 0.6544 (t70) REVERT: J 151 VAL cc_start: 0.8812 (OUTLIER) cc_final: 0.8541 (t) REVERT: J 156 LYS cc_start: 0.8394 (ttpp) cc_final: 0.7848 (ttmm) REVERT: J 157 MET cc_start: 0.7497 (ttp) cc_final: 0.7146 (ttp) REVERT: J 161 LYS cc_start: 0.8501 (mtmm) cc_final: 0.7729 (mtmm) REVERT: J 175 LYS cc_start: 0.8210 (ptmt) cc_final: 0.7692 (ptmt) REVERT: J 189 SER cc_start: 0.7360 (m) cc_final: 0.6931 (t) REVERT: J 193 GLU cc_start: 0.7053 (tp30) cc_final: 0.6734 (tp30) REVERT: J 232 LYS cc_start: 0.8490 (mmtm) cc_final: 0.7979 (mmtm) REVERT: J 242 MET cc_start: 0.7670 (tpp) cc_final: 0.7461 (ttt) REVERT: J 288 PHE cc_start: 0.6007 (m-80) cc_final: 0.5572 (t80) REVERT: K 16 PHE cc_start: 0.7561 (t80) cc_final: 0.7107 (t80) REVERT: K 22 VAL cc_start: 0.7991 (t) cc_final: 0.7726 (p) REVERT: K 26 LEU cc_start: 0.8853 (mt) cc_final: 0.8329 (mt) REVERT: K 29 MET cc_start: 0.6980 (mtp) cc_final: 0.6495 (mtp) REVERT: K 30 ASP cc_start: 0.7668 (m-30) cc_final: 0.7453 (m-30) REVERT: K 60 LYS cc_start: 0.8346 (mmmt) cc_final: 0.7828 (mmmt) REVERT: K 62 TYR cc_start: 0.8204 (t80) cc_final: 0.7721 (t80) REVERT: K 86 ASP cc_start: 0.7331 (t70) cc_final: 0.6992 (t70) REVERT: K 87 ASN cc_start: 0.7829 (m110) cc_final: 0.7399 (m-40) REVERT: K 114 ARG cc_start: 0.7809 (mpp80) cc_final: 0.7184 (mtm-85) REVERT: K 117 LYS cc_start: 0.8655 (tmtt) cc_final: 0.8049 (tmtt) REVERT: K 118 ARG cc_start: 0.7683 (ttm170) cc_final: 0.7099 (mtm180) REVERT: K 121 GLU cc_start: 0.7382 (pp20) cc_final: 0.6442 (pp20) REVERT: K 155 LEU cc_start: 0.7724 (OUTLIER) cc_final: 0.7441 (tt) REVERT: K 157 MET cc_start: 0.7834 (ttp) cc_final: 0.7501 (ttp) REVERT: K 161 LYS cc_start: 0.9013 (tppp) cc_final: 0.8500 (ttmm) REVERT: K 171 MET cc_start: 0.7428 (mmm) cc_final: 0.7103 (mmm) REVERT: K 175 LYS cc_start: 0.8231 (ptmt) cc_final: 0.7686 (ptmm) REVERT: K 183 GLN cc_start: 0.7261 (pm20) cc_final: 0.6697 (pm20) REVERT: K 187 ARG cc_start: 0.7171 (ttm170) cc_final: 0.6610 (ttm170) REVERT: K 193 GLU cc_start: 0.6794 (tp30) cc_final: 0.6558 (tp30) REVERT: K 208 THR cc_start: 0.7656 (p) cc_final: 0.7415 (t) REVERT: K 217 LEU cc_start: 0.7136 (OUTLIER) cc_final: 0.6846 (mt) REVERT: K 242 MET cc_start: 0.7883 (tpp) cc_final: 0.7126 (tpt) REVERT: K 243 ARG cc_start: 0.7786 (ttm-80) cc_final: 0.7185 (ttm-80) REVERT: K 279 ASP cc_start: 0.7988 (p0) cc_final: 0.7452 (t0) REVERT: K 285 LYS cc_start: 0.8218 (tptt) cc_final: 0.7887 (tptm) REVERT: L 24 LYS cc_start: 0.8144 (ptpt) cc_final: 0.7754 (ptmt) REVERT: L 29 MET cc_start: 0.7981 (mtp) cc_final: 0.6558 (mtp) REVERT: L 37 ASP cc_start: 0.7460 (p0) cc_final: 0.6465 (p0) REVERT: L 39 GLU cc_start: 0.5940 (mp0) cc_final: 0.5144 (mp0) REVERT: L 46 MET cc_start: 0.6899 (OUTLIER) cc_final: 0.6642 (tmm) REVERT: L 55 LYS cc_start: 0.8136 (mtmm) cc_final: 0.7742 (mtmt) REVERT: L 60 LYS cc_start: 0.8633 (mmmt) cc_final: 0.7809 (mmmt) REVERT: L 62 TYR cc_start: 0.7550 (t80) cc_final: 0.6916 (t80) REVERT: L 81 HIS cc_start: 0.6978 (t70) cc_final: 0.6358 (t-170) REVERT: L 83 GLU cc_start: 0.6314 (mp0) cc_final: 0.5515 (mp0) REVERT: L 84 LEU cc_start: 0.7700 (mt) cc_final: 0.7469 (mt) REVERT: L 89 LYS cc_start: 0.7563 (mmmt) cc_final: 0.7285 (mmmt) REVERT: L 98 LEU cc_start: 0.8243 (OUTLIER) cc_final: 0.7826 (mm) REVERT: L 100 GLU cc_start: 0.7352 (OUTLIER) cc_final: 0.6367 (tt0) REVERT: L 122 LEU cc_start: 0.7573 (OUTLIER) cc_final: 0.7338 (mp) REVERT: L 131 ILE cc_start: 0.7612 (OUTLIER) cc_final: 0.7073 (pt) REVERT: L 156 LYS cc_start: 0.7953 (ttpp) cc_final: 0.7529 (ttmm) REVERT: L 161 LYS cc_start: 0.8058 (mtmm) cc_final: 0.7745 (ptpt) REVERT: L 175 LYS cc_start: 0.8224 (ptmt) cc_final: 0.7447 (mtmm) REVERT: L 209 PHE cc_start: 0.6680 (t80) cc_final: 0.6279 (t80) REVERT: L 212 TYR cc_start: 0.7767 (m-10) cc_final: 0.7495 (m-80) REVERT: L 233 LYS cc_start: 0.7280 (OUTLIER) cc_final: 0.6735 (ptpp) REVERT: L 235 TYR cc_start: 0.7334 (t80) cc_final: 0.6487 (t80) REVERT: L 241 ASN cc_start: 0.7974 (t0) cc_final: 0.7341 (t0) REVERT: L 279 ASP cc_start: 0.7786 (p0) cc_final: 0.6244 (t0) REVERT: M 28 TYR cc_start: 0.7589 (m-10) cc_final: 0.7265 (m-10) REVERT: M 29 MET cc_start: 0.6497 (ptp) cc_final: 0.5519 (ptt) REVERT: M 55 LYS cc_start: 0.7945 (mttp) cc_final: 0.7422 (mptt) REVERT: M 60 LYS cc_start: 0.8462 (mmmt) cc_final: 0.7604 (mmmt) REVERT: M 62 TYR cc_start: 0.7754 (t80) cc_final: 0.7227 (t80) REVERT: M 63 LEU cc_start: 0.8527 (pp) cc_final: 0.8064 (pp) REVERT: M 65 GLN cc_start: 0.7881 (OUTLIER) cc_final: 0.7560 (pp30) REVERT: M 84 LEU cc_start: 0.7719 (mt) cc_final: 0.7280 (mt) REVERT: M 89 LYS cc_start: 0.8261 (tppt) cc_final: 0.8050 (tppt) REVERT: M 95 ARG cc_start: 0.8099 (ptt180) cc_final: 0.7237 (ttp-110) REVERT: M 101 MET cc_start: 0.6519 (ppp) cc_final: 0.6047 (ppp) REVERT: M 114 ARG cc_start: 0.7692 (tpt170) cc_final: 0.7378 (tpt170) REVERT: M 118 ARG cc_start: 0.8048 (OUTLIER) cc_final: 0.7182 (ttp-170) REVERT: M 121 GLU cc_start: 0.8026 (pp20) cc_final: 0.7011 (tm-30) REVERT: M 136 PHE cc_start: 0.7396 (t80) cc_final: 0.6784 (t80) REVERT: M 146 ARG cc_start: 0.7735 (tmm160) cc_final: 0.7516 (ttp80) REVERT: M 153 ASN cc_start: 0.6751 (m-40) cc_final: 0.6108 (m-40) REVERT: M 154 TRP cc_start: 0.7493 (t60) cc_final: 0.7150 (t60) REVERT: M 171 MET cc_start: 0.7484 (mmm) cc_final: 0.7244 (mmm) REVERT: M 175 LYS cc_start: 0.8600 (ptmt) cc_final: 0.8382 (ptmt) REVERT: M 178 LEU cc_start: 0.8515 (OUTLIER) cc_final: 0.8090 (mp) REVERT: M 193 GLU cc_start: 0.6765 (mm-30) cc_final: 0.5757 (mm-30) REVERT: M 211 GLU cc_start: 0.7820 (pp20) cc_final: 0.6981 (pp20) REVERT: M 212 TYR cc_start: 0.7129 (m-10) cc_final: 0.6670 (m-10) REVERT: M 215 LYS cc_start: 0.8565 (OUTLIER) cc_final: 0.8223 (pttp) REVERT: M 232 LYS cc_start: 0.7896 (tttp) cc_final: 0.7610 (tttp) REVERT: M 235 TYR cc_start: 0.7546 (t80) cc_final: 0.7078 (t80) REVERT: M 241 ASN cc_start: 0.7454 (t0) cc_final: 0.6899 (t0) REVERT: M 245 LEU cc_start: 0.8131 (tt) cc_final: 0.7735 (pp) REVERT: M 271 PHE cc_start: 0.7306 (t80) cc_final: 0.6672 (t80) REVERT: M 274 LYS cc_start: 0.8806 (mttt) cc_final: 0.8045 (mmmt) REVERT: M 275 LEU cc_start: 0.8686 (mt) cc_final: 0.8012 (mt) REVERT: M 285 LYS cc_start: 0.8748 (tptt) cc_final: 0.8379 (mptt) REVERT: M 311 TYR cc_start: 0.7359 (t80) cc_final: 0.7126 (t80) REVERT: N 29 MET cc_start: 0.7692 (mtp) cc_final: 0.7047 (mtp) REVERT: N 41 GLU cc_start: 0.6261 (OUTLIER) cc_final: 0.5920 (tp30) REVERT: N 89 LYS cc_start: 0.7742 (mmmt) cc_final: 0.7362 (mmmt) REVERT: N 95 ARG cc_start: 0.8374 (ttm110) cc_final: 0.7497 (mtm110) REVERT: N 135 GLU cc_start: 0.4702 (mm-30) cc_final: 0.4418 (mm-30) REVERT: N 212 TYR cc_start: 0.8046 (m-10) cc_final: 0.7727 (m-80) REVERT: N 234 LEU cc_start: 0.7469 (mt) cc_final: 0.7152 (mm) REVERT: N 245 LEU cc_start: 0.8123 (tt) cc_final: 0.7601 (pp) REVERT: N 248 LEU cc_start: 0.8690 (tp) cc_final: 0.8100 (pp) REVERT: N 271 PHE cc_start: 0.7279 (t80) cc_final: 0.6874 (t80) REVERT: N 280 LYS cc_start: 0.8486 (mmmm) cc_final: 0.8167 (mmmm) outliers start: 187 outliers final: 120 residues processed: 1398 average time/residue: 0.2498 time to fit residues: 536.0391 Evaluate side-chains 1446 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 162 poor density : 1284 time to evaluate : 1.244 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 31 ARG Chi-restraints excluded: chain A residue 57 THR Chi-restraints excluded: chain A residue 63 LEU Chi-restraints excluded: chain A residue 100 GLU Chi-restraints excluded: chain A residue 262 GLU Chi-restraints excluded: chain B residue 11 ARG Chi-restraints excluded: chain B residue 30 ASP Chi-restraints excluded: chain B residue 81 HIS Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 96 GLU Chi-restraints excluded: chain B residue 123 ILE Chi-restraints excluded: chain B residue 189 SER Chi-restraints excluded: chain B residue 191 GLN Chi-restraints excluded: chain B residue 217 LEU Chi-restraints excluded: chain B residue 233 LYS Chi-restraints excluded: chain B residue 248 LEU Chi-restraints excluded: chain B residue 258 ASP Chi-restraints excluded: chain B residue 262 GLU Chi-restraints excluded: chain B residue 297 ASP Chi-restraints excluded: chain C residue 82 ILE Chi-restraints excluded: chain C residue 100 GLU Chi-restraints excluded: chain C residue 148 LEU Chi-restraints excluded: chain C residue 151 VAL Chi-restraints excluded: chain C residue 159 LEU Chi-restraints excluded: chain C residue 258 ASP Chi-restraints excluded: chain C residue 262 GLU Chi-restraints excluded: chain C residue 275 LEU Chi-restraints excluded: chain D residue 19 THR Chi-restraints excluded: chain D residue 35 LEU Chi-restraints excluded: chain D residue 39 GLU Chi-restraints excluded: chain D residue 51 SER Chi-restraints excluded: chain D residue 116 THR Chi-restraints excluded: chain D residue 131 ILE Chi-restraints excluded: chain D residue 178 LEU Chi-restraints excluded: chain D residue 229 SER Chi-restraints excluded: chain D residue 248 LEU Chi-restraints excluded: chain D residue 258 ASP Chi-restraints excluded: chain D residue 262 GLU Chi-restraints excluded: chain D residue 294 VAL Chi-restraints excluded: chain D residue 296 GLU Chi-restraints excluded: chain D residue 300 ARG Chi-restraints excluded: chain E residue 19 THR Chi-restraints excluded: chain E residue 29 MET Chi-restraints excluded: chain E residue 39 GLU Chi-restraints excluded: chain E residue 41 GLU Chi-restraints excluded: chain E residue 46 MET Chi-restraints excluded: chain E residue 53 VAL Chi-restraints excluded: chain E residue 82 ILE Chi-restraints excluded: chain E residue 112 LEU Chi-restraints excluded: chain E residue 116 THR Chi-restraints excluded: chain E residue 123 ILE Chi-restraints excluded: chain E residue 148 LEU Chi-restraints excluded: chain E residue 149 THR Chi-restraints excluded: chain E residue 189 SER Chi-restraints excluded: chain E residue 208 THR Chi-restraints excluded: chain E residue 211 GLU Chi-restraints excluded: chain E residue 217 LEU Chi-restraints excluded: chain E residue 230 LEU Chi-restraints excluded: chain E residue 233 LYS Chi-restraints excluded: chain E residue 253 SER Chi-restraints excluded: chain E residue 257 ILE Chi-restraints excluded: chain E residue 261 HIS Chi-restraints excluded: chain E residue 294 VAL Chi-restraints excluded: chain F residue 19 THR Chi-restraints excluded: chain F residue 39 GLU Chi-restraints excluded: chain F residue 40 SER Chi-restraints excluded: chain F residue 45 MET Chi-restraints excluded: chain F residue 59 ILE Chi-restraints excluded: chain F residue 91 VAL Chi-restraints excluded: chain F residue 95 ARG Chi-restraints excluded: chain F residue 123 ILE Chi-restraints excluded: chain F residue 208 THR Chi-restraints excluded: chain F residue 231 GLN Chi-restraints excluded: chain F residue 262 GLU Chi-restraints excluded: chain F residue 265 THR Chi-restraints excluded: chain F residue 311 TYR Chi-restraints excluded: chain G residue 82 ILE Chi-restraints excluded: chain G residue 99 VAL Chi-restraints excluded: chain G residue 132 ILE Chi-restraints excluded: chain G residue 134 ASP Chi-restraints excluded: chain G residue 156 LYS Chi-restraints excluded: chain G residue 195 ARG Chi-restraints excluded: chain G residue 208 THR Chi-restraints excluded: chain G residue 241 ASN Chi-restraints excluded: chain G residue 262 GLU Chi-restraints excluded: chain H residue 17 VAL Chi-restraints excluded: chain H residue 31 ARG Chi-restraints excluded: chain H residue 39 GLU Chi-restraints excluded: chain H residue 45 MET Chi-restraints excluded: chain H residue 46 MET Chi-restraints excluded: chain H residue 81 HIS Chi-restraints excluded: chain H residue 84 LEU Chi-restraints excluded: chain H residue 138 HIS Chi-restraints excluded: chain H residue 157 MET Chi-restraints excluded: chain H residue 262 GLU Chi-restraints excluded: chain H residue 277 SER Chi-restraints excluded: chain I residue 84 LEU Chi-restraints excluded: chain I residue 98 LEU Chi-restraints excluded: chain I residue 100 GLU Chi-restraints excluded: chain I residue 112 LEU Chi-restraints excluded: chain I residue 122 LEU Chi-restraints excluded: chain I residue 133 ILE Chi-restraints excluded: chain I residue 145 ASN Chi-restraints excluded: chain I residue 147 VAL Chi-restraints excluded: chain I residue 178 LEU Chi-restraints excluded: chain I residue 258 ASP Chi-restraints excluded: chain I residue 262 GLU Chi-restraints excluded: chain J residue 24 LYS Chi-restraints excluded: chain J residue 81 HIS Chi-restraints excluded: chain J residue 122 LEU Chi-restraints excluded: chain J residue 134 ASP Chi-restraints excluded: chain J residue 151 VAL Chi-restraints excluded: chain J residue 208 THR Chi-restraints excluded: chain J residue 234 LEU Chi-restraints excluded: chain J residue 262 GLU Chi-restraints excluded: chain J residue 269 PHE Chi-restraints excluded: chain J residue 273 SER Chi-restraints excluded: chain K residue 19 THR Chi-restraints excluded: chain K residue 45 MET Chi-restraints excluded: chain K residue 82 ILE Chi-restraints excluded: chain K residue 155 LEU Chi-restraints excluded: chain K residue 217 LEU Chi-restraints excluded: chain L residue 45 MET Chi-restraints excluded: chain L residue 46 MET Chi-restraints excluded: chain L residue 63 LEU Chi-restraints excluded: chain L residue 98 LEU Chi-restraints excluded: chain L residue 100 GLU Chi-restraints excluded: chain L residue 122 LEU Chi-restraints excluded: chain L residue 123 ILE Chi-restraints excluded: chain L residue 131 ILE Chi-restraints excluded: chain L residue 147 VAL Chi-restraints excluded: chain L residue 166 ILE Chi-restraints excluded: chain L residue 213 LEU Chi-restraints excluded: chain L residue 233 LYS Chi-restraints excluded: chain L residue 249 ILE Chi-restraints excluded: chain L residue 262 GLU Chi-restraints excluded: chain L residue 295 THR Chi-restraints excluded: chain M residue 31 ARG Chi-restraints excluded: chain M residue 47 VAL Chi-restraints excluded: chain M residue 65 GLN Chi-restraints excluded: chain M residue 115 LEU Chi-restraints excluded: chain M residue 118 ARG Chi-restraints excluded: chain M residue 178 LEU Chi-restraints excluded: chain M residue 183 GLN Chi-restraints excluded: chain M residue 191 GLN Chi-restraints excluded: chain M residue 208 THR Chi-restraints excluded: chain M residue 215 LYS Chi-restraints excluded: chain M residue 234 LEU Chi-restraints excluded: chain M residue 262 GLU Chi-restraints excluded: chain M residue 286 ASN Chi-restraints excluded: chain M residue 300 ARG Chi-restraints excluded: chain N residue 41 GLU Chi-restraints excluded: chain N residue 53 VAL Chi-restraints excluded: chain N residue 82 ILE Chi-restraints excluded: chain N residue 100 GLU Chi-restraints excluded: chain N residue 173 TYR Chi-restraints excluded: chain N residue 187 ARG Chi-restraints excluded: chain N residue 211 GLU Chi-restraints excluded: chain N residue 262 GLU Chi-restraints excluded: chain N residue 265 THR Chi-restraints excluded: chain N residue 275 LEU Chi-restraints excluded: chain N residue 314 HIS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 440 random chunks: chunk 291 optimal weight: 6.9990 chunk 418 optimal weight: 0.4980 chunk 160 optimal weight: 3.9990 chunk 157 optimal weight: 0.8980 chunk 158 optimal weight: 8.9990 chunk 67 optimal weight: 2.9990 chunk 129 optimal weight: 0.8980 chunk 144 optimal weight: 0.4980 chunk 376 optimal weight: 4.9990 chunk 222 optimal weight: 2.9990 chunk 410 optimal weight: 1.9990 overall best weight: 0.9582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 81 HIS ** A 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 81 HIS ** C 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 185 HIS H 138 HIS ** H 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 145 ASN I 185 HIS K 185 HIS K 191 GLN ** L 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 191 GLN ** M 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 181 ASN N 185 HIS Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4343 r_free = 0.4343 target = 0.170926 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.3907 r_free = 0.3907 target = 0.137566 restraints weight = 70982.525| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.3968 r_free = 0.3968 target = 0.142242 restraints weight = 38932.454| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 45)----------------| | r_work = 0.4008 r_free = 0.4008 target = 0.145362 restraints weight = 25005.736| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 32)----------------| | r_work = 0.4035 r_free = 0.4035 target = 0.147451 restraints weight = 18002.968| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 37)----------------| | r_work = 0.4053 r_free = 0.4053 target = 0.148888 restraints weight = 14179.900| |-----------------------------------------------------------------------------| r_work (final): 0.4050 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6663 moved from start: 0.5811 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.061 37270 Z= 0.161 Angle : 0.852 17.188 50798 Z= 0.420 Chirality : 0.048 0.321 5678 Planarity : 0.005 0.060 6232 Dihedral : 15.779 94.202 6083 Min Nonbonded Distance : 2.403 Molprobity Statistics. All-atom Clashscore : 15.49 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.77 % Favored : 92.23 % Rotamer: Outliers : 4.74 % Allowed : 36.43 % Favored : 58.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.45 % Twisted General : 0.05 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.23 (0.13), residues: 4326 helix: 0.06 (0.11), residues: 2296 sheet: -1.73 (0.25), residues: 476 loop : -1.72 (0.16), residues: 1554 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG N 14 TYR 0.048 0.002 TYR H 212 PHE 0.029 0.002 PHE K 271 TRP 0.019 0.002 TRP I 308 HIS 0.013 0.001 HIS B 81 Details of bonding type rmsd covalent geometry : bond 0.00381 (37268) covalent geometry : angle 0.85193 (50798) hydrogen bonds : bond 0.03502 ( 1481) hydrogen bonds : angle 4.15276 ( 4320) Misc. bond : bond 0.00070 ( 2) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8652 Ramachandran restraints generated. 4326 Oldfield, 0 Emsley, 4326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8652 Ramachandran restraints generated. 4326 Oldfield, 0 Emsley, 4326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1485 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 178 poor density : 1307 time to evaluate : 0.927 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 24 LYS cc_start: 0.8796 (ptmt) cc_final: 0.8383 (ptmm) REVERT: A 60 LYS cc_start: 0.8382 (mmmt) cc_final: 0.7992 (mmmt) REVERT: A 89 LYS cc_start: 0.7978 (mmmt) cc_final: 0.7461 (mmmt) REVERT: A 100 GLU cc_start: 0.7806 (OUTLIER) cc_final: 0.7350 (tt0) REVERT: A 117 LYS cc_start: 0.8505 (tmtt) cc_final: 0.8259 (tmtt) REVERT: A 129 LYS cc_start: 0.8014 (mmtt) cc_final: 0.7078 (mmtt) REVERT: A 156 LYS cc_start: 0.8636 (ttpp) cc_final: 0.8152 (mtpp) REVERT: A 157 MET cc_start: 0.7985 (ttp) cc_final: 0.7645 (ttp) REVERT: A 158 ILE cc_start: 0.8923 (tp) cc_final: 0.8662 (pt) REVERT: A 185 HIS cc_start: 0.7081 (t70) cc_final: 0.6831 (t-170) REVERT: A 212 TYR cc_start: 0.7724 (m-10) cc_final: 0.7473 (m-10) REVERT: A 241 ASN cc_start: 0.7118 (t0) cc_final: 0.6757 (t0) REVERT: A 251 GLN cc_start: 0.5692 (mp10) cc_final: 0.5477 (mp10) REVERT: B 11 ARG cc_start: 0.7191 (OUTLIER) cc_final: 0.6496 (tmm-80) REVERT: B 13 LYS cc_start: 0.8443 (tptt) cc_final: 0.8151 (tptt) REVERT: B 17 VAL cc_start: 0.7322 (m) cc_final: 0.6831 (p) REVERT: B 24 LYS cc_start: 0.8480 (tttt) cc_final: 0.8117 (ttpt) REVERT: B 31 ARG cc_start: 0.7547 (ttt90) cc_final: 0.7255 (ttt90) REVERT: B 41 GLU cc_start: 0.7154 (tp30) cc_final: 0.6725 (tp30) REVERT: B 82 ILE cc_start: 0.8513 (mp) cc_final: 0.8165 (mp) REVERT: B 98 LEU cc_start: 0.7149 (tp) cc_final: 0.6205 (tp) REVERT: B 101 MET cc_start: 0.6867 (ptt) cc_final: 0.6574 (pmm) REVERT: B 123 ILE cc_start: 0.9021 (OUTLIER) cc_final: 0.8751 (tp) REVERT: B 129 LYS cc_start: 0.8390 (ttpp) cc_final: 0.7814 (ttpp) REVERT: B 134 ASP cc_start: 0.6366 (t0) cc_final: 0.5905 (t0) REVERT: B 135 GLU cc_start: 0.7190 (mm-30) cc_final: 0.6659 (mm-30) REVERT: B 137 GLN cc_start: 0.8277 (pm20) cc_final: 0.7238 (pm20) REVERT: B 138 HIS cc_start: 0.7956 (m-70) cc_final: 0.7721 (m170) REVERT: B 150 GLN cc_start: 0.8316 (mm110) cc_final: 0.7828 (mm-40) REVERT: B 157 MET cc_start: 0.7297 (ttp) cc_final: 0.6838 (ttp) REVERT: B 161 LYS cc_start: 0.8081 (mtmm) cc_final: 0.6958 (mtmm) REVERT: B 168 ILE cc_start: 0.7678 (mt) cc_final: 0.7243 (pt) REVERT: B 171 MET cc_start: 0.6789 (mmm) cc_final: 0.6484 (tmm) REVERT: B 175 LYS cc_start: 0.7815 (ptmt) cc_final: 0.7315 (ttmt) REVERT: B 179 GLN cc_start: 0.8104 (mp10) cc_final: 0.7425 (mp10) REVERT: B 185 HIS cc_start: 0.7543 (t70) cc_final: 0.7079 (t70) REVERT: B 191 GLN cc_start: 0.8444 (OUTLIER) cc_final: 0.8196 (mp10) REVERT: B 210 LEU cc_start: 0.7939 (mt) cc_final: 0.6970 (tt) REVERT: B 214 ASP cc_start: 0.8216 (m-30) cc_final: 0.7367 (m-30) REVERT: B 241 ASN cc_start: 0.6583 (t0) cc_final: 0.6295 (t0) REVERT: B 242 MET cc_start: 0.7597 (tpp) cc_final: 0.7159 (ttt) REVERT: B 258 ASP cc_start: 0.6721 (OUTLIER) cc_final: 0.6286 (m-30) REVERT: B 271 PHE cc_start: 0.7478 (t80) cc_final: 0.6929 (t80) REVERT: C 14 ARG cc_start: 0.6626 (mtm110) cc_final: 0.6334 (mtm110) REVERT: C 29 MET cc_start: 0.7591 (mtp) cc_final: 0.7215 (mtp) REVERT: C 33 ARG cc_start: 0.7632 (mtp-110) cc_final: 0.7269 (mtp-110) REVERT: C 40 SER cc_start: 0.8821 (m) cc_final: 0.8495 (p) REVERT: C 44 CYS cc_start: 0.7167 (m) cc_final: 0.6905 (m) REVERT: C 60 LYS cc_start: 0.7687 (mmmt) cc_final: 0.7358 (ttmm) REVERT: C 61 LYS cc_start: 0.8407 (tppt) cc_final: 0.8006 (tppt) REVERT: C 89 LYS cc_start: 0.8539 (mmmt) cc_final: 0.8069 (mmmt) REVERT: C 95 ARG cc_start: 0.8302 (mtm-85) cc_final: 0.8049 (mtm-85) REVERT: C 98 LEU cc_start: 0.8475 (tp) cc_final: 0.8124 (tp) REVERT: C 117 LYS cc_start: 0.8683 (tmtt) cc_final: 0.8050 (tmtt) REVERT: C 121 GLU cc_start: 0.7847 (pp20) cc_final: 0.7644 (pp20) REVERT: C 128 VAL cc_start: 0.8744 (t) cc_final: 0.8319 (p) REVERT: C 134 ASP cc_start: 0.6611 (m-30) cc_final: 0.6333 (m-30) REVERT: C 135 GLU cc_start: 0.6861 (mm-30) cc_final: 0.6411 (mm-30) REVERT: C 150 GLN cc_start: 0.8659 (mt0) cc_final: 0.8030 (mt0) REVERT: C 153 ASN cc_start: 0.8430 (m-40) cc_final: 0.7853 (m-40) REVERT: C 176 VAL cc_start: 0.8821 (m) cc_final: 0.8575 (p) REVERT: C 187 ARG cc_start: 0.7706 (ttm110) cc_final: 0.6853 (ttm-80) REVERT: C 191 GLN cc_start: 0.7757 (mp10) cc_final: 0.6812 (mp10) REVERT: C 199 TYR cc_start: 0.4583 (p90) cc_final: 0.4308 (p90) REVERT: C 211 GLU cc_start: 0.7316 (pp20) cc_final: 0.6817 (pp20) REVERT: C 235 TYR cc_start: 0.6335 (t80) cc_final: 0.6106 (t80) REVERT: C 241 ASN cc_start: 0.7472 (t0) cc_final: 0.7022 (t0) REVERT: C 250 TYR cc_start: 0.7673 (t80) cc_final: 0.7310 (t80) REVERT: C 251 GLN cc_start: 0.8246 (mm-40) cc_final: 0.7648 (mm110) REVERT: C 271 PHE cc_start: 0.7696 (t80) cc_final: 0.7488 (t80) REVERT: C 274 LYS cc_start: 0.7761 (mttt) cc_final: 0.7388 (mtmt) REVERT: C 309 GLU cc_start: 0.6351 (pm20) cc_final: 0.5996 (pm20) REVERT: D 8 ARG cc_start: 0.8077 (ptp-110) cc_final: 0.7584 (ptp-110) REVERT: D 29 MET cc_start: 0.7174 (mmp) cc_final: 0.6777 (mmp) REVERT: D 33 ARG cc_start: 0.7924 (tmm-80) cc_final: 0.7337 (ttp80) REVERT: D 37 ASP cc_start: 0.7190 (p0) cc_final: 0.6809 (p0) REVERT: D 60 LYS cc_start: 0.8074 (mmmt) cc_final: 0.7793 (mmtp) REVERT: D 61 LYS cc_start: 0.8479 (tppt) cc_final: 0.7857 (tppt) REVERT: D 62 TYR cc_start: 0.8844 (t80) cc_final: 0.8541 (t80) REVERT: D 64 ASN cc_start: 0.8654 (t0) cc_final: 0.8441 (t0) REVERT: D 87 ASN cc_start: 0.8333 (m110) cc_final: 0.7947 (m110) REVERT: D 95 ARG cc_start: 0.8646 (ptp-110) cc_final: 0.8353 (ptp-110) REVERT: D 101 MET cc_start: 0.7869 (ppp) cc_final: 0.7535 (ppp) REVERT: D 114 ARG cc_start: 0.8025 (ptp-170) cc_final: 0.7818 (ptp-170) REVERT: D 121 GLU cc_start: 0.7693 (pt0) cc_final: 0.7490 (mt-10) REVERT: D 131 ILE cc_start: 0.8718 (OUTLIER) cc_final: 0.7865 (pt) REVERT: D 135 GLU cc_start: 0.6829 (mm-30) cc_final: 0.6233 (mm-30) REVERT: D 145 ASN cc_start: 0.7558 (m110) cc_final: 0.7295 (m110) REVERT: D 156 LYS cc_start: 0.8445 (ttpp) cc_final: 0.7959 (ttpp) REVERT: D 173 TYR cc_start: 0.8234 (p90) cc_final: 0.7821 (p90) REVERT: D 175 LYS cc_start: 0.8199 (ttmt) cc_final: 0.7774 (ttmt) REVERT: D 181 ASN cc_start: 0.7873 (t0) cc_final: 0.7653 (p0) REVERT: D 188 PHE cc_start: 0.7224 (m-10) cc_final: 0.6997 (m-10) REVERT: D 191 GLN cc_start: 0.7360 (mp10) cc_final: 0.6684 (mp10) REVERT: D 193 GLU cc_start: 0.7758 (tp30) cc_final: 0.7090 (tp30) REVERT: D 212 TYR cc_start: 0.7576 (m-10) cc_final: 0.7122 (m-80) REVERT: D 248 LEU cc_start: 0.7207 (OUTLIER) cc_final: 0.6991 (tp) REVERT: D 258 ASP cc_start: 0.6933 (OUTLIER) cc_final: 0.6527 (m-30) REVERT: D 271 PHE cc_start: 0.7845 (t80) cc_final: 0.7410 (t80) REVERT: D 296 GLU cc_start: 0.7122 (OUTLIER) cc_final: 0.6827 (tm-30) REVERT: D 298 MET cc_start: 0.7801 (mmm) cc_final: 0.7399 (mmm) REVERT: E 23 ARG cc_start: 0.7793 (ptp90) cc_final: 0.7143 (ptt-90) REVERT: E 24 LYS cc_start: 0.8387 (tmtt) cc_final: 0.7963 (tmtt) REVERT: E 41 GLU cc_start: 0.7081 (OUTLIER) cc_final: 0.6797 (tp30) REVERT: E 45 MET cc_start: 0.7112 (ttp) cc_final: 0.6880 (ttm) REVERT: E 59 ILE cc_start: 0.8325 (mt) cc_final: 0.8015 (mm) REVERT: E 60 LYS cc_start: 0.8509 (mmtp) cc_final: 0.8107 (mmtm) REVERT: E 61 LYS cc_start: 0.8297 (tppt) cc_final: 0.7943 (tppt) REVERT: E 95 ARG cc_start: 0.7899 (mtm110) cc_final: 0.7408 (ptp-170) REVERT: E 107 LEU cc_start: 0.7827 (pt) cc_final: 0.7447 (tt) REVERT: E 109 GLU cc_start: 0.6505 (pm20) cc_final: 0.6055 (pm20) REVERT: E 114 ARG cc_start: 0.7116 (ptp90) cc_final: 0.6461 (mtp85) REVERT: E 118 ARG cc_start: 0.8068 (ttm170) cc_final: 0.7116 (mtp85) REVERT: E 121 GLU cc_start: 0.7336 (pp20) cc_final: 0.6884 (pp20) REVERT: E 129 LYS cc_start: 0.8371 (mmtt) cc_final: 0.8134 (mmtt) REVERT: E 137 GLN cc_start: 0.8081 (pm20) cc_final: 0.7744 (pm20) REVERT: E 146 ARG cc_start: 0.7685 (ptm160) cc_final: 0.7251 (ptm-80) REVERT: E 175 LYS cc_start: 0.8619 (ptmt) cc_final: 0.8102 (ttmm) REVERT: E 176 VAL cc_start: 0.8362 (m) cc_final: 0.7942 (p) REVERT: E 179 GLN cc_start: 0.7044 (mm-40) cc_final: 0.6675 (mm-40) REVERT: E 191 GLN cc_start: 0.6536 (mt0) cc_final: 0.5934 (mt0) REVERT: E 210 LEU cc_start: 0.8439 (mt) cc_final: 0.7688 (mt) REVERT: E 211 GLU cc_start: 0.7564 (OUTLIER) cc_final: 0.7101 (pp20) REVERT: E 217 LEU cc_start: 0.7833 (OUTLIER) cc_final: 0.7381 (mp) REVERT: E 233 LYS cc_start: 0.7223 (OUTLIER) cc_final: 0.6928 (pttm) REVERT: E 241 ASN cc_start: 0.6940 (m-40) cc_final: 0.6600 (m-40) REVERT: E 257 ILE cc_start: 0.7717 (OUTLIER) cc_final: 0.7404 (tp) REVERT: E 261 HIS cc_start: 0.7262 (OUTLIER) cc_final: 0.6600 (t-90) REVERT: E 277 SER cc_start: 0.8017 (p) cc_final: 0.7721 (t) REVERT: E 282 ASN cc_start: 0.7605 (p0) cc_final: 0.7352 (p0) REVERT: E 309 GLU cc_start: 0.6722 (mp0) cc_final: 0.6521 (mp0) REVERT: F 8 ARG cc_start: 0.8348 (ttm-80) cc_final: 0.8038 (mmm-85) REVERT: F 13 LYS cc_start: 0.8756 (tptt) cc_final: 0.8337 (tttm) REVERT: F 23 ARG cc_start: 0.8233 (mtm110) cc_final: 0.7704 (mtm-85) REVERT: F 26 LEU cc_start: 0.8095 (mt) cc_final: 0.7641 (pp) REVERT: F 32 CYS cc_start: 0.8346 (m) cc_final: 0.7866 (m) REVERT: F 45 MET cc_start: 0.7700 (OUTLIER) cc_final: 0.6782 (ptp) REVERT: F 95 ARG cc_start: 0.8653 (OUTLIER) cc_final: 0.8119 (ptp-170) REVERT: F 133 ILE cc_start: 0.7637 (mm) cc_final: 0.7358 (mt) REVERT: F 150 GLN cc_start: 0.7487 (mm-40) cc_final: 0.6930 (mm110) REVERT: F 155 LEU cc_start: 0.8654 (mt) cc_final: 0.8422 (mt) REVERT: F 156 LYS cc_start: 0.8422 (ttpp) cc_final: 0.8130 (tppt) REVERT: F 161 LYS cc_start: 0.8713 (ttmm) cc_final: 0.8406 (mmmm) REVERT: F 166 ILE cc_start: 0.8234 (OUTLIER) cc_final: 0.7957 (tp) REVERT: F 171 MET cc_start: 0.6810 (mmm) cc_final: 0.5861 (mmm) REVERT: F 175 LYS cc_start: 0.8150 (ptmt) cc_final: 0.7340 (ptmt) REVERT: F 179 GLN cc_start: 0.8370 (mt0) cc_final: 0.7712 (mt0) REVERT: F 190 ILE cc_start: 0.7619 (mp) cc_final: 0.7341 (mp) REVERT: F 191 GLN cc_start: 0.5941 (mp10) cc_final: 0.5561 (mp-120) REVERT: F 233 LYS cc_start: 0.8169 (pttm) cc_final: 0.7891 (mtmm) REVERT: F 255 GLU cc_start: 0.8101 (mt-10) cc_final: 0.7522 (mt-10) REVERT: F 271 PHE cc_start: 0.7510 (t80) cc_final: 0.6974 (t80) REVERT: F 300 ARG cc_start: 0.8089 (ttm110) cc_final: 0.7789 (ttm110) REVERT: G 11 ARG cc_start: 0.7902 (tmm-80) cc_final: 0.7382 (tmm-80) REVERT: G 29 MET cc_start: 0.7042 (mtp) cc_final: 0.6300 (mtp) REVERT: G 59 ILE cc_start: 0.8430 (tt) cc_final: 0.8223 (mm) REVERT: G 60 LYS cc_start: 0.8188 (mmmt) cc_final: 0.7555 (tptp) REVERT: G 61 LYS cc_start: 0.8293 (tppt) cc_final: 0.7324 (tppt) REVERT: G 84 LEU cc_start: 0.6467 (tp) cc_final: 0.6206 (tt) REVERT: G 95 ARG cc_start: 0.8062 (ptt180) cc_final: 0.7672 (mtm110) REVERT: G 134 ASP cc_start: 0.6125 (OUTLIER) cc_final: 0.5700 (m-30) REVERT: G 141 GLU cc_start: 0.6706 (tp30) cc_final: 0.6396 (tp30) REVERT: G 171 MET cc_start: 0.7220 (mmm) cc_final: 0.6886 (mmm) REVERT: G 210 LEU cc_start: 0.8114 (mt) cc_final: 0.6764 (tt) REVERT: G 214 ASP cc_start: 0.7483 (m-30) cc_final: 0.6925 (m-30) REVERT: G 275 LEU cc_start: 0.8015 (OUTLIER) cc_final: 0.7585 (mt) REVERT: H 11 ARG cc_start: 0.7689 (tmm-80) cc_final: 0.7150 (tmm-80) REVERT: H 17 VAL cc_start: 0.5267 (OUTLIER) cc_final: 0.4402 (m) REVERT: H 37 ASP cc_start: 0.7184 (p0) cc_final: 0.6607 (p0) REVERT: H 46 MET cc_start: 0.4180 (OUTLIER) cc_final: 0.3611 (pmm) REVERT: H 60 LYS cc_start: 0.8650 (mmmt) cc_final: 0.7872 (mmmm) REVERT: H 101 MET cc_start: 0.4978 (ppp) cc_final: 0.4535 (ppp) REVERT: H 117 LYS cc_start: 0.8343 (tmtt) cc_final: 0.7927 (tmtt) REVERT: H 118 ARG cc_start: 0.8047 (ttm170) cc_final: 0.7146 (ttm170) REVERT: H 121 GLU cc_start: 0.6851 (pp20) cc_final: 0.6351 (pp20) REVERT: H 141 GLU cc_start: 0.5970 (tp30) cc_final: 0.5642 (tp30) REVERT: H 146 ARG cc_start: 0.7167 (mmp80) cc_final: 0.6919 (mmp80) REVERT: H 153 ASN cc_start: 0.8336 (m-40) cc_final: 0.7802 (m-40) REVERT: H 154 TRP cc_start: 0.7793 (t-100) cc_final: 0.7525 (t-100) REVERT: H 190 ILE cc_start: 0.7473 (mt) cc_final: 0.7114 (pt) REVERT: I 55 LYS cc_start: 0.7882 (mtmm) cc_final: 0.7380 (mtmm) REVERT: I 60 LYS cc_start: 0.8621 (mmmt) cc_final: 0.8242 (mmmt) REVERT: I 61 LYS cc_start: 0.8098 (tppt) cc_final: 0.7618 (tppt) REVERT: I 92 ASP cc_start: 0.7671 (t0) cc_final: 0.7053 (t0) REVERT: I 100 GLU cc_start: 0.7586 (OUTLIER) cc_final: 0.7276 (tm-30) REVERT: I 101 MET cc_start: 0.6788 (ppp) cc_final: 0.6076 (ppp) REVERT: I 114 ARG cc_start: 0.7952 (mtm180) cc_final: 0.7444 (mtm180) REVERT: I 122 LEU cc_start: 0.7102 (OUTLIER) cc_final: 0.6763 (tt) REVERT: I 135 GLU cc_start: 0.5458 (mm-30) cc_final: 0.4773 (mm-30) REVERT: I 156 LYS cc_start: 0.8373 (ttpp) cc_final: 0.8118 (ttpp) REVERT: I 161 LYS cc_start: 0.8404 (mtmm) cc_final: 0.7821 (ttmm) REVERT: I 171 MET cc_start: 0.7484 (mmm) cc_final: 0.7146 (mmm) REVERT: I 212 TYR cc_start: 0.7044 (m-10) cc_final: 0.6757 (m-10) REVERT: I 247 ASN cc_start: 0.7624 (t0) cc_final: 0.7287 (t0) REVERT: I 258 ASP cc_start: 0.6926 (OUTLIER) cc_final: 0.6533 (m-30) REVERT: I 271 PHE cc_start: 0.7627 (t80) cc_final: 0.6838 (t80) REVERT: I 280 LYS cc_start: 0.8351 (mmmt) cc_final: 0.8002 (mmtm) REVERT: I 308 TRP cc_start: 0.5943 (m100) cc_final: 0.5464 (m100) REVERT: J 29 MET cc_start: 0.7279 (mtp) cc_final: 0.6740 (mtp) REVERT: J 35 LEU cc_start: 0.8331 (tp) cc_final: 0.8023 (tt) REVERT: J 60 LYS cc_start: 0.8398 (mmmt) cc_final: 0.7955 (mmmm) REVERT: J 83 GLU cc_start: 0.6180 (pm20) cc_final: 0.5768 (pm20) REVERT: J 84 LEU cc_start: 0.8743 (tp) cc_final: 0.8491 (tp) REVERT: J 89 LYS cc_start: 0.8345 (mmmt) cc_final: 0.7850 (ttmm) REVERT: J 100 GLU cc_start: 0.7634 (tm-30) cc_final: 0.7314 (tm-30) REVERT: J 107 LEU cc_start: 0.6466 (pp) cc_final: 0.5995 (tp) REVERT: J 117 LYS cc_start: 0.8542 (tmtt) cc_final: 0.8156 (tmtt) REVERT: J 121 GLU cc_start: 0.7844 (pp20) cc_final: 0.7320 (pp20) REVERT: J 122 LEU cc_start: 0.8657 (OUTLIER) cc_final: 0.8208 (mp) REVERT: J 134 ASP cc_start: 0.6862 (OUTLIER) cc_final: 0.6543 (t70) REVERT: J 151 VAL cc_start: 0.8793 (OUTLIER) cc_final: 0.8508 (t) REVERT: J 156 LYS cc_start: 0.8408 (ttpp) cc_final: 0.7837 (ttmm) REVERT: J 157 MET cc_start: 0.7421 (ttp) cc_final: 0.7101 (ttp) REVERT: J 161 LYS cc_start: 0.8481 (mtmm) cc_final: 0.7558 (mtmm) REVERT: J 175 LYS cc_start: 0.8225 (ptmt) cc_final: 0.7702 (ptmt) REVERT: J 189 SER cc_start: 0.7304 (m) cc_final: 0.6810 (t) REVERT: J 193 GLU cc_start: 0.7144 (tp30) cc_final: 0.6902 (tp30) REVERT: J 232 LYS cc_start: 0.8499 (mmtm) cc_final: 0.7964 (mmtm) REVERT: J 258 ASP cc_start: 0.6921 (OUTLIER) cc_final: 0.6298 (m-30) REVERT: J 274 LYS cc_start: 0.8530 (mttt) cc_final: 0.7926 (mttt) REVERT: J 285 LYS cc_start: 0.8085 (ttpp) cc_final: 0.7678 (ttpp) REVERT: J 288 PHE cc_start: 0.5385 (m-80) cc_final: 0.4978 (t80) REVERT: K 22 VAL cc_start: 0.8019 (t) cc_final: 0.7720 (p) REVERT: K 26 LEU cc_start: 0.8846 (mt) cc_final: 0.8352 (mt) REVERT: K 29 MET cc_start: 0.7080 (mtp) cc_final: 0.6676 (mtp) REVERT: K 30 ASP cc_start: 0.7664 (m-30) cc_final: 0.6466 (m-30) REVERT: K 33 ARG cc_start: 0.7785 (ptm-80) cc_final: 0.7302 (ttp80) REVERT: K 60 LYS cc_start: 0.8340 (mmmt) cc_final: 0.7828 (mmmt) REVERT: K 61 LYS cc_start: 0.8386 (tppt) cc_final: 0.7983 (tppt) REVERT: K 62 TYR cc_start: 0.8205 (t80) cc_final: 0.7688 (t80) REVERT: K 86 ASP cc_start: 0.7297 (t70) cc_final: 0.6962 (t70) REVERT: K 87 ASN cc_start: 0.7834 (m110) cc_final: 0.7409 (m-40) REVERT: K 117 LYS cc_start: 0.8670 (tmtt) cc_final: 0.7999 (tmtt) REVERT: K 118 ARG cc_start: 0.7665 (ttm170) cc_final: 0.7073 (mtm180) REVERT: K 121 GLU cc_start: 0.7400 (pp20) cc_final: 0.6404 (pp20) REVERT: K 155 LEU cc_start: 0.7742 (OUTLIER) cc_final: 0.7525 (tt) REVERT: K 156 LYS cc_start: 0.8124 (tttp) cc_final: 0.7769 (ttmt) REVERT: K 161 LYS cc_start: 0.9013 (tppp) cc_final: 0.8486 (ttmm) REVERT: K 171 MET cc_start: 0.7416 (mmm) cc_final: 0.7104 (mmm) REVERT: K 175 LYS cc_start: 0.8163 (ptmt) cc_final: 0.7883 (ptmm) REVERT: K 179 GLN cc_start: 0.8161 (mp10) cc_final: 0.7673 (mp10) REVERT: K 183 GLN cc_start: 0.7393 (pm20) cc_final: 0.7188 (pm20) REVERT: K 185 HIS cc_start: 0.7836 (t-90) cc_final: 0.7444 (t-170) REVERT: K 187 ARG cc_start: 0.7198 (ttm170) cc_final: 0.6709 (ttm170) REVERT: K 208 THR cc_start: 0.7715 (p) cc_final: 0.7451 (t) REVERT: K 217 LEU cc_start: 0.7164 (OUTLIER) cc_final: 0.6898 (mt) REVERT: K 242 MET cc_start: 0.7857 (tpp) cc_final: 0.7166 (tpt) REVERT: K 243 ARG cc_start: 0.7787 (ttm-80) cc_final: 0.7144 (ttm-80) REVERT: K 279 ASP cc_start: 0.8010 (p0) cc_final: 0.7484 (t0) REVERT: K 285 LYS cc_start: 0.8259 (tptt) cc_final: 0.7944 (tptm) REVERT: L 14 ARG cc_start: 0.6759 (ptp-110) cc_final: 0.6499 (mtt90) REVERT: L 23 ARG cc_start: 0.7860 (mtm110) cc_final: 0.7410 (mtm110) REVERT: L 24 LYS cc_start: 0.8045 (ptpt) cc_final: 0.7680 (ptmt) REVERT: L 29 MET cc_start: 0.7757 (mtp) cc_final: 0.6483 (mtp) REVERT: L 37 ASP cc_start: 0.7414 (p0) cc_final: 0.6500 (p0) REVERT: L 39 GLU cc_start: 0.5975 (mp0) cc_final: 0.5180 (mp0) REVERT: L 55 LYS cc_start: 0.8188 (mtmm) cc_final: 0.7786 (mtmt) REVERT: L 60 LYS cc_start: 0.8664 (mmmt) cc_final: 0.7933 (mmmt) REVERT: L 62 TYR cc_start: 0.7532 (t80) cc_final: 0.6950 (t80) REVERT: L 81 HIS cc_start: 0.6975 (t70) cc_final: 0.6275 (t-170) REVERT: L 83 GLU cc_start: 0.6387 (mp0) cc_final: 0.5637 (mp0) REVERT: L 89 LYS cc_start: 0.7626 (mmmt) cc_final: 0.7314 (mmmt) REVERT: L 100 GLU cc_start: 0.7392 (OUTLIER) cc_final: 0.6334 (tt0) REVERT: L 122 LEU cc_start: 0.7603 (OUTLIER) cc_final: 0.7379 (mp) REVERT: L 131 ILE cc_start: 0.7654 (OUTLIER) cc_final: 0.7141 (pt) REVERT: L 156 LYS cc_start: 0.7956 (ttpp) cc_final: 0.7559 (ttmm) REVERT: L 161 LYS cc_start: 0.8079 (mtmm) cc_final: 0.7769 (ptpt) REVERT: L 175 LYS cc_start: 0.8295 (ptmt) cc_final: 0.7586 (mtpp) REVERT: L 209 PHE cc_start: 0.6659 (t80) cc_final: 0.6323 (t80) REVERT: L 212 TYR cc_start: 0.7749 (m-10) cc_final: 0.7525 (m-80) REVERT: L 233 LYS cc_start: 0.7174 (OUTLIER) cc_final: 0.6653 (pttm) REVERT: L 235 TYR cc_start: 0.7348 (t80) cc_final: 0.6515 (t80) REVERT: L 241 ASN cc_start: 0.7967 (t0) cc_final: 0.7358 (t0) REVERT: L 279 ASP cc_start: 0.7772 (p0) cc_final: 0.6342 (t0) REVERT: M 23 ARG cc_start: 0.8375 (mtm110) cc_final: 0.8027 (mtm110) REVERT: M 28 TYR cc_start: 0.7598 (m-10) cc_final: 0.7256 (m-10) REVERT: M 29 MET cc_start: 0.6505 (ptp) cc_final: 0.5717 (ptt) REVERT: M 55 LYS cc_start: 0.7914 (mttp) cc_final: 0.7573 (mtmt) REVERT: M 60 LYS cc_start: 0.8478 (mmmt) cc_final: 0.7692 (mmmt) REVERT: M 61 LYS cc_start: 0.8292 (tppt) cc_final: 0.7705 (tppt) REVERT: M 62 TYR cc_start: 0.7754 (t80) cc_final: 0.7173 (t80) REVERT: M 63 LEU cc_start: 0.8521 (pp) cc_final: 0.8151 (pp) REVERT: M 65 GLN cc_start: 0.7902 (OUTLIER) cc_final: 0.7483 (pp30) REVERT: M 84 LEU cc_start: 0.7744 (mt) cc_final: 0.7303 (mt) REVERT: M 89 LYS cc_start: 0.8322 (tppt) cc_final: 0.8056 (tppt) REVERT: M 95 ARG cc_start: 0.8092 (ptt180) cc_final: 0.7281 (ttp-110) REVERT: M 101 MET cc_start: 0.6633 (ppp) cc_final: 0.6040 (ppp) REVERT: M 114 ARG cc_start: 0.7685 (tpt170) cc_final: 0.7378 (tpt170) REVERT: M 118 ARG cc_start: 0.8057 (OUTLIER) cc_final: 0.7195 (ttp-170) REVERT: M 121 GLU cc_start: 0.8018 (pp20) cc_final: 0.7000 (tm-30) REVERT: M 136 PHE cc_start: 0.7402 (t80) cc_final: 0.6808 (t80) REVERT: M 146 ARG cc_start: 0.7789 (tmm160) cc_final: 0.7548 (ttp80) REVERT: M 153 ASN cc_start: 0.6742 (m-40) cc_final: 0.6247 (m-40) REVERT: M 154 TRP cc_start: 0.7535 (t60) cc_final: 0.7179 (t60) REVERT: M 171 MET cc_start: 0.7481 (mmm) cc_final: 0.7222 (mmm) REVERT: M 178 LEU cc_start: 0.8553 (OUTLIER) cc_final: 0.8314 (mp) REVERT: M 211 GLU cc_start: 0.7849 (pp20) cc_final: 0.7012 (pp20) REVERT: M 212 TYR cc_start: 0.7333 (m-10) cc_final: 0.6798 (m-10) REVERT: M 215 LYS cc_start: 0.8542 (OUTLIER) cc_final: 0.8204 (pttp) REVERT: M 235 TYR cc_start: 0.7726 (t80) cc_final: 0.7254 (t80) REVERT: M 241 ASN cc_start: 0.7528 (t0) cc_final: 0.6996 (t0) REVERT: M 245 LEU cc_start: 0.8122 (tt) cc_final: 0.7721 (pp) REVERT: M 271 PHE cc_start: 0.7247 (t80) cc_final: 0.6645 (t80) REVERT: M 274 LYS cc_start: 0.8788 (mttt) cc_final: 0.8074 (mmmt) REVERT: M 275 LEU cc_start: 0.8746 (mt) cc_final: 0.8043 (mt) REVERT: M 285 LYS cc_start: 0.8713 (tptt) cc_final: 0.8365 (mptt) REVERT: M 311 TYR cc_start: 0.7518 (t80) cc_final: 0.7302 (t80) REVERT: N 29 MET cc_start: 0.7645 (mtp) cc_final: 0.7199 (mtp) REVERT: N 41 GLU cc_start: 0.6307 (OUTLIER) cc_final: 0.5994 (tp30) REVERT: N 89 LYS cc_start: 0.7811 (mmmt) cc_final: 0.7432 (mmmt) REVERT: N 95 ARG cc_start: 0.8235 (ttm110) cc_final: 0.7291 (mtm110) REVERT: N 135 GLU cc_start: 0.4563 (mm-30) cc_final: 0.4193 (mm-30) REVERT: N 212 TYR cc_start: 0.8069 (m-10) cc_final: 0.7754 (m-80) REVERT: N 234 LEU cc_start: 0.7560 (mt) cc_final: 0.7270 (mm) REVERT: N 243 ARG cc_start: 0.7851 (mtp85) cc_final: 0.7450 (mmm-85) REVERT: N 245 LEU cc_start: 0.8135 (tt) cc_final: 0.7731 (pp) REVERT: N 257 ILE cc_start: 0.8454 (tp) cc_final: 0.8083 (pt) REVERT: N 271 PHE cc_start: 0.7388 (t80) cc_final: 0.7044 (t80) outliers start: 178 outliers final: 121 residues processed: 1408 average time/residue: 0.2504 time to fit residues: 539.1388 Evaluate side-chains 1450 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 161 poor density : 1289 time to evaluate : 1.345 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 31 ARG Chi-restraints excluded: chain A residue 46 MET Chi-restraints excluded: chain A residue 57 THR Chi-restraints excluded: chain A residue 63 LEU Chi-restraints excluded: chain A residue 100 GLU Chi-restraints excluded: chain A residue 131 ILE Chi-restraints excluded: chain A residue 133 ILE Chi-restraints excluded: chain A residue 262 GLU Chi-restraints excluded: chain B residue 11 ARG Chi-restraints excluded: chain B residue 39 GLU Chi-restraints excluded: chain B residue 81 HIS Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 96 GLU Chi-restraints excluded: chain B residue 123 ILE Chi-restraints excluded: chain B residue 189 SER Chi-restraints excluded: chain B residue 191 GLN Chi-restraints excluded: chain B residue 217 LEU Chi-restraints excluded: chain B residue 233 LYS Chi-restraints excluded: chain B residue 248 LEU Chi-restraints excluded: chain B residue 258 ASP Chi-restraints excluded: chain B residue 262 GLU Chi-restraints excluded: chain B residue 297 ASP Chi-restraints excluded: chain C residue 82 ILE Chi-restraints excluded: chain C residue 100 GLU Chi-restraints excluded: chain C residue 110 THR Chi-restraints excluded: chain C residue 148 LEU Chi-restraints excluded: chain C residue 151 VAL Chi-restraints excluded: chain C residue 159 LEU Chi-restraints excluded: chain C residue 262 GLU Chi-restraints excluded: chain D residue 19 THR Chi-restraints excluded: chain D residue 35 LEU Chi-restraints excluded: chain D residue 39 GLU Chi-restraints excluded: chain D residue 51 SER Chi-restraints excluded: chain D residue 110 THR Chi-restraints excluded: chain D residue 116 THR Chi-restraints excluded: chain D residue 131 ILE Chi-restraints excluded: chain D residue 178 LEU Chi-restraints excluded: chain D residue 229 SER Chi-restraints excluded: chain D residue 248 LEU Chi-restraints excluded: chain D residue 258 ASP Chi-restraints excluded: chain D residue 262 GLU Chi-restraints excluded: chain D residue 294 VAL Chi-restraints excluded: chain D residue 296 GLU Chi-restraints excluded: chain E residue 19 THR Chi-restraints excluded: chain E residue 39 GLU Chi-restraints excluded: chain E residue 41 GLU Chi-restraints excluded: chain E residue 46 MET Chi-restraints excluded: chain E residue 53 VAL Chi-restraints excluded: chain E residue 82 ILE Chi-restraints excluded: chain E residue 112 LEU Chi-restraints excluded: chain E residue 123 ILE Chi-restraints excluded: chain E residue 148 LEU Chi-restraints excluded: chain E residue 149 THR Chi-restraints excluded: chain E residue 189 SER Chi-restraints excluded: chain E residue 208 THR Chi-restraints excluded: chain E residue 211 GLU Chi-restraints excluded: chain E residue 217 LEU Chi-restraints excluded: chain E residue 230 LEU Chi-restraints excluded: chain E residue 233 LYS Chi-restraints excluded: chain E residue 253 SER Chi-restraints excluded: chain E residue 257 ILE Chi-restraints excluded: chain E residue 261 HIS Chi-restraints excluded: chain E residue 275 LEU Chi-restraints excluded: chain E residue 294 VAL Chi-restraints excluded: chain F residue 19 THR Chi-restraints excluded: chain F residue 39 GLU Chi-restraints excluded: chain F residue 40 SER Chi-restraints excluded: chain F residue 45 MET Chi-restraints excluded: chain F residue 59 ILE Chi-restraints excluded: chain F residue 91 VAL Chi-restraints excluded: chain F residue 95 ARG Chi-restraints excluded: chain F residue 123 ILE Chi-restraints excluded: chain F residue 166 ILE Chi-restraints excluded: chain F residue 189 SER Chi-restraints excluded: chain F residue 231 GLN Chi-restraints excluded: chain F residue 262 GLU Chi-restraints excluded: chain F residue 265 THR Chi-restraints excluded: chain F residue 311 TYR Chi-restraints excluded: chain G residue 82 ILE Chi-restraints excluded: chain G residue 99 VAL Chi-restraints excluded: chain G residue 132 ILE Chi-restraints excluded: chain G residue 134 ASP Chi-restraints excluded: chain G residue 195 ARG Chi-restraints excluded: chain G residue 208 THR Chi-restraints excluded: chain G residue 241 ASN Chi-restraints excluded: chain G residue 262 GLU Chi-restraints excluded: chain G residue 275 LEU Chi-restraints excluded: chain H residue 17 VAL Chi-restraints excluded: chain H residue 39 GLU Chi-restraints excluded: chain H residue 45 MET Chi-restraints excluded: chain H residue 46 MET Chi-restraints excluded: chain H residue 81 HIS Chi-restraints excluded: chain H residue 84 LEU Chi-restraints excluded: chain H residue 138 HIS Chi-restraints excluded: chain H residue 262 GLU Chi-restraints excluded: chain H residue 277 SER Chi-restraints excluded: chain I residue 84 LEU Chi-restraints excluded: chain I residue 98 LEU Chi-restraints excluded: chain I residue 100 GLU Chi-restraints excluded: chain I residue 122 LEU Chi-restraints excluded: chain I residue 133 ILE Chi-restraints excluded: chain I residue 145 ASN Chi-restraints excluded: chain I residue 147 VAL Chi-restraints excluded: chain I residue 242 MET Chi-restraints excluded: chain I residue 258 ASP Chi-restraints excluded: chain I residue 262 GLU Chi-restraints excluded: chain J residue 24 LYS Chi-restraints excluded: chain J residue 81 HIS Chi-restraints excluded: chain J residue 122 LEU Chi-restraints excluded: chain J residue 134 ASP Chi-restraints excluded: chain J residue 151 VAL Chi-restraints excluded: chain J residue 208 THR Chi-restraints excluded: chain J residue 234 LEU Chi-restraints excluded: chain J residue 258 ASP Chi-restraints excluded: chain J residue 262 GLU Chi-restraints excluded: chain J residue 269 PHE Chi-restraints excluded: chain J residue 273 SER Chi-restraints excluded: chain K residue 19 THR Chi-restraints excluded: chain K residue 45 MET Chi-restraints excluded: chain K residue 82 ILE Chi-restraints excluded: chain K residue 155 LEU Chi-restraints excluded: chain K residue 217 LEU Chi-restraints excluded: chain L residue 45 MET Chi-restraints excluded: chain L residue 63 LEU Chi-restraints excluded: chain L residue 82 ILE Chi-restraints excluded: chain L residue 100 GLU Chi-restraints excluded: chain L residue 122 LEU Chi-restraints excluded: chain L residue 123 ILE Chi-restraints excluded: chain L residue 131 ILE Chi-restraints excluded: chain L residue 147 VAL Chi-restraints excluded: chain L residue 166 ILE Chi-restraints excluded: chain L residue 213 LEU Chi-restraints excluded: chain L residue 233 LYS Chi-restraints excluded: chain L residue 262 GLU Chi-restraints excluded: chain L residue 295 THR Chi-restraints excluded: chain M residue 31 ARG Chi-restraints excluded: chain M residue 65 GLN Chi-restraints excluded: chain M residue 115 LEU Chi-restraints excluded: chain M residue 118 ARG Chi-restraints excluded: chain M residue 178 LEU Chi-restraints excluded: chain M residue 183 GLN Chi-restraints excluded: chain M residue 190 ILE Chi-restraints excluded: chain M residue 191 GLN Chi-restraints excluded: chain M residue 208 THR Chi-restraints excluded: chain M residue 215 LYS Chi-restraints excluded: chain M residue 234 LEU Chi-restraints excluded: chain M residue 262 GLU Chi-restraints excluded: chain M residue 286 ASN Chi-restraints excluded: chain M residue 300 ARG Chi-restraints excluded: chain N residue 41 GLU Chi-restraints excluded: chain N residue 53 VAL Chi-restraints excluded: chain N residue 82 ILE Chi-restraints excluded: chain N residue 100 GLU Chi-restraints excluded: chain N residue 173 TYR Chi-restraints excluded: chain N residue 187 ARG Chi-restraints excluded: chain N residue 211 GLU Chi-restraints excluded: chain N residue 262 GLU Chi-restraints excluded: chain N residue 265 THR Chi-restraints excluded: chain N residue 275 LEU Chi-restraints excluded: chain N residue 288 PHE Chi-restraints excluded: chain N residue 314 HIS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 440 random chunks: chunk 247 optimal weight: 0.6980 chunk 17 optimal weight: 3.9990 chunk 305 optimal weight: 3.9990 chunk 235 optimal weight: 2.9990 chunk 219 optimal weight: 0.0870 chunk 248 optimal weight: 1.9990 chunk 44 optimal weight: 0.8980 chunk 234 optimal weight: 0.0980 chunk 27 optimal weight: 40.0000 chunk 148 optimal weight: 0.8980 chunk 48 optimal weight: 2.9990 overall best weight: 0.5358 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 81 HIS ** C 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 231 GLN G 185 HIS H 138 HIS ** H 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 145 ASN I 185 HIS ** L 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 191 GLN ** N 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 185 HIS Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4357 r_free = 0.4357 target = 0.172319 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3925 r_free = 0.3925 target = 0.138977 restraints weight = 70181.895| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 40)----------------| | r_work = 0.3986 r_free = 0.3986 target = 0.143654 restraints weight = 38528.079| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.4025 r_free = 0.4025 target = 0.146793 restraints weight = 24700.381| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 43)----------------| | r_work = 0.4051 r_free = 0.4051 target = 0.148869 restraints weight = 17770.695| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 43)----------------| | r_work = 0.4068 r_free = 0.4068 target = 0.150272 restraints weight = 14046.287| |-----------------------------------------------------------------------------| r_work (final): 0.4063 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6640 moved from start: 0.5957 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.067 37270 Z= 0.151 Angle : 0.854 17.661 50798 Z= 0.418 Chirality : 0.047 0.299 5678 Planarity : 0.005 0.061 6232 Dihedral : 15.740 93.726 6083 Min Nonbonded Distance : 2.408 Molprobity Statistics. All-atom Clashscore : 15.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.47 % Favored : 92.53 % Rotamer: Outliers : 4.50 % Allowed : 37.21 % Favored : 58.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.45 % Twisted General : 0.05 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.16 (0.13), residues: 4326 helix: 0.12 (0.11), residues: 2282 sheet: -1.73 (0.25), residues: 476 loop : -1.67 (0.16), residues: 1568 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.014 0.001 ARG F 14 TYR 0.051 0.002 TYR H 212 PHE 0.030 0.002 PHE M 169 TRP 0.017 0.002 TRP I 308 HIS 0.013 0.001 HIS G 185 Details of bonding type rmsd covalent geometry : bond 0.00360 (37268) covalent geometry : angle 0.85372 (50798) hydrogen bonds : bond 0.03364 ( 1481) hydrogen bonds : angle 4.14939 ( 4320) Misc. bond : bond 0.00063 ( 2) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 10060.13 seconds wall clock time: 172 minutes 34.13 seconds (10354.13 seconds total)