Starting phenix.real_space_refine on Mon Jul 6 15:02:08 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, restraint, /net/cci-nas-00/data/ceres_data/7ufm_26477/07_2026/7ufm_26477.cif Found real_map, /net/cci-nas-00/data/ceres_data/7ufm_26477/07_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_26477/07_2026/7ufm_26477.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7ufm_26477/07_2026/7ufm_26477.cif" restraint_files = "/net/cci-nas-00/data/ceres_data/7ufm_26477/07_2026/7ufm_26477.cif" default_restraint = "/net/cci-nas-00/data/ceres_data/7ufm_26477/07_2026/7ufm_26477.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/7ufm_26477/07_2026/7ufm_26477.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7ufm_26477/07_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-6108/lib/python3.11/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: 6.96, per 1000 atoms: 0.19 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: 2.57 Conformation dependent library (CDL) restraints added in 1.5 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: 4.34 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: 7.11 Time building geometry restraints manager: 3.43 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: 18082 18.12 - 36.24: 2420 36.24 - 54.36: 1555 54.36 - 72.48: 253 72.48 - 90.60: 114 Dihedral angle restraints: 22424 sinusoidal: 9740 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 22421 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.122: 5185 0.122 - 0.245: 449 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: 0.680 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: 0.020 Extract box with map and model: 0.410 Check model and map are aligned: 0.080 Set scattering table: 0.070 Process input model: 33.650 Find NCS groups from input model: 1.010 Set up NCS constraints: 0.110 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:1.320 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 37.350 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6517 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= 0.493 Angle : 1.775 21.862 50798 Z= 1.054 Chirality : 0.080 0.612 5678 Planarity : 0.009 0.058 6232 Dihedral : 22.533 90.602 14220 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/Z covalent geometry : bond 0.00886 / 0.49 (37268) covalent geometry : angle 1.77514 / 1.05 (50798) hydrogen bonds : bond 0.15864 / 10.50 ( 1481) hydrogen bonds : angle 7.05597 / 4.94 ( 4320) Misc. bond : bond 0.06154 / 3.20 ( 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 : 1.280 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: 0.2336 time to fit residues: 777.9105 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 : 1.216 ------------------------------------------------------------------------------- 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... ** A 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 64 ASN B 160 ASN B 183 GLN C 231 GLN ** D 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 286 ASN E 65 GLN E 179 GLN ** E 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 185 HIS ** E 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 200 GLN F 231 GLN G 185 HIS G 286 ASN H 138 HIS H 179 GLN ** H 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 185 HIS J 160 ASN ** J 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 87 ASN ** K 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 286 ASN 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 = 0.4392 r_free = 0.4392 target = 0.175124 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3988 r_free = 0.3988 target = 0.143344 restraints weight = 71856.592| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 42)----------------| | r_work = 0.4048 r_free = 0.4048 target = 0.148073 restraints weight = 39012.627| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.4088 r_free = 0.4088 target = 0.151240 restraints weight = 24803.213| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 40)----------------| | r_work = 0.4114 r_free = 0.4114 target = 0.153360 restraints weight = 17652.493| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 38)----------------| | r_work = 0.4133 r_free = 0.4133 target = 0.154886 restraints weight = 13735.339| |-----------------------------------------------------------------------------| r_work (final): 0.4125 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6492 moved from start: 0.2715 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.064 37270 Z= 0.190 Angle : 0.926 13.271 50798 Z= 0.472 Chirality : 0.051 0.275 5678 Planarity : 0.006 0.087 6232 Dihedral : 21.038 117.062 6837 Min Nonbonded Distance : 2.414 Molprobity Statistics. All-atom Clashscore : 13.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.28 % Favored : 92.72 % Rotamer: Outliers : 11.27 % Allowed : 26.09 % Favored : 62.63 % 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: -3.15 (0.11), residues: 4326 helix: -1.68 (0.09), residues: 2268 sheet: -1.37 (0.28), residues: 448 loop : -2.73 (0.13), residues: 1610 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.014 0.001 ARG I 118 TYR 0.030 0.002 TYR H 62 PHE 0.029 0.003 PHE E 269 TRP 0.020 0.001 TRP N 154 HIS 0.010 0.001 HIS G 138 Details of bonding type rmsd/Z covalent geometry : bond 0.00425 / 0.19 (37268) covalent geometry : angle 0.92577 / 0.47 (50798) hydrogen bonds : bond 0.04937 / 3.29 ( 1481) hydrogen bonds : angle 4.93756 / 3.46 ( 4320) Misc. bond : bond 0.00443 / 0.22 ( 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 1826 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 423 poor density : 1403 time to evaluate : 1.341 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: A 31 ARG cc_start: 0.7815 (ttt90) cc_final: 0.7599 (ttt90) REVERT: A 60 LYS cc_start: 0.8256 (mmmt) cc_final: 0.7285 (tppt) REVERT: A 62 TYR cc_start: 0.7399 (t80) cc_final: 0.7152 (t80) REVERT: A 79 VAL cc_start: 0.7424 (t) cc_final: 0.7210 (p) REVERT: A 89 LYS cc_start: 0.8205 (mmmt) cc_final: 0.7744 (mmmt) REVERT: A 100 GLU cc_start: 0.7970 (OUTLIER) cc_final: 0.7510 (tm-30) REVERT: A 141 GLU cc_start: 0.5798 (tp30) cc_final: 0.5495 (tp30) REVERT: A 153 ASN cc_start: 0.8812 (m110) cc_final: 0.8518 (m110) REVERT: A 157 MET cc_start: 0.8136 (ttp) cc_final: 0.7838 (ttp) REVERT: A 211 GLU cc_start: 0.7810 (OUTLIER) cc_final: 0.7438 (pp20) REVERT: A 212 TYR cc_start: 0.7549 (m-10) cc_final: 0.7217 (m-10) REVERT: B 24 LYS cc_start: 0.8217 (tttt) cc_final: 0.7877 (ttpt) REVERT: B 26 LEU cc_start: 0.7944 (mt) cc_final: 0.7732 (tp) REVERT: B 28 TYR cc_start: 0.7934 (m-10) cc_final: 0.7612 (m-10) REVERT: B 39 GLU cc_start: 0.6213 (OUTLIER) cc_final: 0.5699 (mp0) REVERT: B 41 GLU cc_start: 0.7381 (tp30) cc_final: 0.7043 (tp30) REVERT: B 96 GLU cc_start: 0.7804 (OUTLIER) cc_final: 0.6958 (tm-30) REVERT: B 114 ARG cc_start: 0.7735 (ptp-170) cc_final: 0.7469 (mtm-85) REVERT: B 121 GLU cc_start: 0.7879 (OUTLIER) cc_final: 0.7573 (mm-30) REVERT: B 135 GLU cc_start: 0.7186 (mm-30) cc_final: 0.6903 (mm-30) REVERT: B 151 VAL cc_start: 0.8431 (m) cc_final: 0.7986 (p) REVERT: B 157 MET cc_start: 0.7402 (ttp) cc_final: 0.6855 (ttp) REVERT: B 161 LYS cc_start: 0.7943 (mtmm) cc_final: 0.7143 (mtmm) REVERT: B 168 ILE cc_start: 0.7666 (mm) cc_final: 0.6968 (mt) REVERT: B 171 MET cc_start: 0.6517 (mmm) cc_final: 0.6269 (mmm) REVERT: B 181 ASN cc_start: 0.7878 (t0) cc_final: 0.6806 (t0) REVERT: B 185 HIS cc_start: 0.7476 (t70) cc_final: 0.7010 (t70) REVERT: B 210 LEU cc_start: 0.7832 (mt) cc_final: 0.7240 (mt) REVERT: B 248 LEU cc_start: 0.7451 (OUTLIER) cc_final: 0.6911 (pp) REVERT: B 251 GLN cc_start: 0.7763 (mm-40) cc_final: 0.7462 (mm110) REVERT: B 258 ASP cc_start: 0.6852 (OUTLIER) cc_final: 0.6123 (m-30) REVERT: B 259 ASN cc_start: 0.6475 (p0) cc_final: 0.6201 (p0) REVERT: C 8 ARG cc_start: 0.7744 (mtm180) cc_final: 0.7328 (mtp85) REVERT: C 11 ARG cc_start: 0.6972 (OUTLIER) cc_final: 0.6647 (tmt-80) REVERT: C 14 ARG cc_start: 0.6688 (mtm110) cc_final: 0.6304 (mtm110) REVERT: C 24 LYS cc_start: 0.8125 (ttpp) cc_final: 0.7831 (ttpp) REVERT: C 29 MET cc_start: 0.6918 (OUTLIER) cc_final: 0.6454 (mtp) REVERT: C 31 ARG cc_start: 0.7913 (OUTLIER) cc_final: 0.7686 (ttm-80) REVERT: C 34 ASP cc_start: 0.7088 (m-30) cc_final: 0.6347 (m-30) REVERT: C 41 GLU cc_start: 0.7171 (OUTLIER) cc_final: 0.6812 (tp30) REVERT: C 44 CYS cc_start: 0.7666 (m) cc_final: 0.7032 (m) REVERT: C 61 LYS cc_start: 0.8357 (tppt) cc_final: 0.7967 (tppt) REVERT: C 64 ASN cc_start: 0.8144 (OUTLIER) cc_final: 0.7906 (t0) REVERT: C 98 LEU cc_start: 0.8270 (tp) cc_final: 0.7972 (tp) REVERT: C 112 LEU cc_start: 0.8107 (tp) cc_final: 0.7840 (tt) REVERT: C 122 LEU cc_start: 0.8296 (mt) cc_final: 0.8030 (mt) REVERT: C 129 LYS cc_start: 0.8576 (mttp) cc_final: 0.8319 (mttp) REVERT: C 131 ILE cc_start: 0.8547 (OUTLIER) cc_final: 0.8304 (mt) REVERT: C 134 ASP cc_start: 0.6842 (m-30) cc_final: 0.6447 (m-30) REVERT: C 135 GLU cc_start: 0.7234 (mm-30) cc_final: 0.6683 (mm-30) REVERT: C 137 GLN cc_start: 0.8100 (pm20) cc_final: 0.7376 (pm20) REVERT: C 153 ASN cc_start: 0.8479 (m-40) cc_final: 0.7596 (m-40) REVERT: C 156 LYS cc_start: 0.8133 (ttpp) cc_final: 0.7158 (ttmm) REVERT: C 178 LEU cc_start: 0.8571 (OUTLIER) cc_final: 0.8243 (mt) REVERT: C 187 ARG cc_start: 0.7375 (ttm110) cc_final: 0.6506 (mtt90) REVERT: C 188 PHE cc_start: 0.7902 (m-80) cc_final: 0.7668 (m-10) REVERT: C 211 GLU cc_start: 0.7250 (OUTLIER) cc_final: 0.6781 (pp20) REVERT: C 214 ASP cc_start: 0.7958 (t0) cc_final: 0.7657 (t0) REVERT: C 235 TYR cc_start: 0.6145 (t80) cc_final: 0.5921 (t80) REVERT: C 271 PHE cc_start: 0.7386 (t80) cc_final: 0.7129 (t80) REVERT: C 279 ASP cc_start: 0.6673 (p0) cc_final: 0.6078 (p0) REVERT: D 11 ARG cc_start: 0.7592 (OUTLIER) cc_final: 0.7349 (tmt-80) REVERT: D 18 SER cc_start: 0.8293 (p) cc_final: 0.7968 (p) REVERT: D 36 SER cc_start: 0.8492 (m) cc_final: 0.7826 (p) REVERT: D 60 LYS cc_start: 0.8110 (mmmt) cc_final: 0.7804 (mmtp) REVERT: D 61 LYS cc_start: 0.8430 (tppt) cc_final: 0.7805 (tppt) REVERT: D 64 ASN cc_start: 0.8490 (OUTLIER) cc_final: 0.8271 (t0) REVERT: D 95 ARG cc_start: 0.8332 (ptp90) cc_final: 0.7932 (ptp90) REVERT: D 96 GLU cc_start: 0.8017 (pp20) cc_final: 0.7254 (tm-30) REVERT: D 111 ASP cc_start: 0.5862 (m-30) cc_final: 0.5188 (m-30) REVERT: D 114 ARG cc_start: 0.7487 (ptp-170) cc_final: 0.7072 (ptp-170) REVERT: D 117 LYS cc_start: 0.8265 (OUTLIER) cc_final: 0.7127 (tmtt) REVERT: D 157 MET cc_start: 0.7667 (ttp) cc_final: 0.7360 (tmm) REVERT: D 168 ILE cc_start: 0.8358 (mm) cc_final: 0.8077 (mm) REVERT: D 173 TYR cc_start: 0.7929 (p90) cc_final: 0.7399 (p90) REVERT: D 176 VAL cc_start: 0.8333 (m) cc_final: 0.8107 (p) REVERT: D 191 GLN cc_start: 0.7417 (mp10) cc_final: 0.7000 (mp10) REVERT: D 234 LEU cc_start: 0.6749 (tt) cc_final: 0.6207 (mp) REVERT: D 237 PHE cc_start: 0.7157 (t80) cc_final: 0.6727 (t80) REVERT: D 250 TYR cc_start: 0.7626 (t80) cc_final: 0.7422 (t80) REVERT: D 258 ASP cc_start: 0.6644 (OUTLIER) cc_final: 0.6255 (m-30) REVERT: D 261 HIS cc_start: 0.6188 (m90) cc_final: 0.5555 (m-70) REVERT: D 265 THR cc_start: 0.6482 (OUTLIER) cc_final: 0.6012 (p) REVERT: D 271 PHE cc_start: 0.7761 (t80) cc_final: 0.7274 (t80) REVERT: D 275 LEU cc_start: 0.7862 (OUTLIER) cc_final: 0.6914 (mt) REVERT: D 308 TRP cc_start: 0.7402 (m100) cc_final: 0.6430 (m100) REVERT: E 11 ARG cc_start: 0.7373 (OUTLIER) cc_final: 0.7159 (tmm-80) REVERT: E 24 LYS cc_start: 0.8028 (tmtt) cc_final: 0.7807 (tttp) REVERT: E 37 ASP cc_start: 0.5899 (p0) cc_final: 0.5386 (p0) REVERT: E 39 GLU cc_start: 0.5706 (OUTLIER) cc_final: 0.5106 (mp0) REVERT: E 41 GLU cc_start: 0.6909 (OUTLIER) cc_final: 0.6659 (tp30) REVERT: E 61 LYS cc_start: 0.8112 (tppt) cc_final: 0.7713 (tppt) REVERT: E 83 GLU cc_start: 0.6810 (pm20) cc_final: 0.6513 (pm20) REVERT: E 118 ARG cc_start: 0.7524 (ttm170) cc_final: 0.6924 (mtp85) REVERT: E 128 VAL cc_start: 0.8827 (t) cc_final: 0.8573 (p) REVERT: E 132 ILE cc_start: 0.8498 (OUTLIER) cc_final: 0.7782 (pt) REVERT: E 146 ARG cc_start: 0.7321 (ptm160) cc_final: 0.6873 (ttt90) REVERT: E 153 ASN cc_start: 0.8390 (m-40) cc_final: 0.8180 (m-40) REVERT: E 156 LYS cc_start: 0.8190 (ttpp) cc_final: 0.7501 (ttpp) REVERT: E 160 ASN cc_start: 0.7488 (m-40) cc_final: 0.7068 (m-40) REVERT: E 175 LYS cc_start: 0.8313 (ptmt) cc_final: 0.7946 (ptpp) REVERT: E 179 GLN cc_start: 0.6829 (mm-40) cc_final: 0.6005 (mm110) REVERT: E 181 ASN cc_start: 0.7948 (t0) cc_final: 0.7516 (t0) REVERT: E 187 ARG cc_start: 0.7086 (mtt-85) cc_final: 0.6845 (mtt180) REVERT: E 200 GLN cc_start: 0.8375 (OUTLIER) cc_final: 0.7749 (pp30) REVERT: E 207 LYS cc_start: 0.8340 (mmtt) cc_final: 0.8026 (mttm) REVERT: E 210 LEU cc_start: 0.8239 (mt) cc_final: 0.7622 (mt) REVERT: E 211 GLU cc_start: 0.7489 (OUTLIER) cc_final: 0.7052 (pp20) REVERT: E 241 ASN cc_start: 0.7477 (t0) cc_final: 0.6760 (m110) REVERT: E 251 GLN cc_start: 0.8834 (mm-40) cc_final: 0.8530 (mm-40) REVERT: E 266 GLU cc_start: 0.6714 (OUTLIER) cc_final: 0.6311 (tp30) REVERT: E 268 ASP cc_start: 0.6591 (p0) cc_final: 0.6191 (p0) REVERT: E 276 THR cc_start: 0.8042 (p) cc_final: 0.7816 (t) REVERT: E 277 SER cc_start: 0.7941 (p) cc_final: 0.7535 (p) REVERT: E 282 ASN cc_start: 0.7294 (p0) cc_final: 0.6852 (p0) REVERT: F 8 ARG cc_start: 0.8316 (ttm-80) cc_final: 0.8006 (mtp-110) REVERT: F 13 LYS cc_start: 0.8876 (tptt) cc_final: 0.8238 (tttm) REVERT: F 26 LEU cc_start: 0.7593 (mt) cc_final: 0.7253 (pp) REVERT: F 39 GLU cc_start: 0.7028 (OUTLIER) cc_final: 0.6800 (mp0) REVERT: F 40 SER cc_start: 0.8073 (m) cc_final: 0.7801 (p) REVERT: F 45 MET cc_start: 0.7254 (ttm) cc_final: 0.6942 (ttm) REVERT: F 89 LYS cc_start: 0.7376 (mmmt) cc_final: 0.7100 (mmmt) REVERT: F 96 GLU cc_start: 0.7651 (pp20) cc_final: 0.7207 (pp20) REVERT: F 97 LEU cc_start: 0.8193 (tt) cc_final: 0.7928 (tp) REVERT: F 118 ARG cc_start: 0.7387 (OUTLIER) cc_final: 0.7136 (mtm180) REVERT: F 146 ARG cc_start: 0.6969 (ptm160) cc_final: 0.6568 (ptm160) REVERT: F 150 GLN cc_start: 0.7097 (mm-40) cc_final: 0.6490 (mm110) REVERT: F 153 ASN cc_start: 0.8092 (m-40) cc_final: 0.7689 (m110) REVERT: F 155 LEU cc_start: 0.8599 (OUTLIER) cc_final: 0.8183 (mt) REVERT: F 156 LYS cc_start: 0.8314 (ttpp) cc_final: 0.7437 (ttmm) REVERT: F 157 MET cc_start: 0.8174 (ttp) cc_final: 0.7823 (ttp) REVERT: F 160 ASN cc_start: 0.8229 (m-40) cc_final: 0.7975 (m-40) REVERT: F 165 PRO cc_start: 0.8785 (Cg_endo) cc_final: 0.8479 (Cg_exo) REVERT: F 171 MET cc_start: 0.7161 (mmm) cc_final: 0.6724 (mmm) REVERT: F 175 LYS cc_start: 0.7959 (ptmt) cc_final: 0.7562 (ptpt) REVERT: F 191 GLN cc_start: 0.6252 (mp10) cc_final: 0.5935 (mp-120) REVERT: F 194 LEU cc_start: 0.5945 (OUTLIER) cc_final: 0.4734 (mm) REVERT: F 230 LEU cc_start: 0.7993 (mp) cc_final: 0.7527 (mt) REVERT: F 233 LYS cc_start: 0.7883 (pttm) cc_final: 0.7350 (mtmm) REVERT: F 235 TYR cc_start: 0.6836 (t80) cc_final: 0.6284 (t80) REVERT: F 237 PHE cc_start: 0.7508 (t80) cc_final: 0.6876 (t80) REVERT: F 255 GLU cc_start: 0.7887 (tt0) cc_final: 0.7684 (tt0) REVERT: F 266 GLU cc_start: 0.5988 (OUTLIER) cc_final: 0.5633 (tp30) REVERT: F 271 PHE cc_start: 0.7544 (t80) cc_final: 0.7272 (t80) REVERT: F 298 MET cc_start: 0.7848 (mmm) cc_final: 0.7608 (mmm) REVERT: F 308 TRP cc_start: 0.7472 (m100) cc_final: 0.7132 (m-10) REVERT: F 311 TYR cc_start: 0.7196 (t80) cc_final: 0.6996 (t80) REVERT: G 11 ARG cc_start: 0.7676 (OUTLIER) cc_final: 0.7285 (tmt-80) REVERT: G 29 MET cc_start: 0.6597 (OUTLIER) cc_final: 0.6280 (ptp) REVERT: G 60 LYS cc_start: 0.8014 (mmmt) cc_final: 0.7246 (tptp) REVERT: G 61 LYS cc_start: 0.8277 (tppt) cc_final: 0.7324 (tppt) REVERT: G 141 GLU cc_start: 0.6906 (tp30) cc_final: 0.6461 (tp30) REVERT: G 157 MET cc_start: 0.7812 (ttp) cc_final: 0.7064 (ttp) REVERT: G 161 LYS cc_start: 0.7461 (mtmm) cc_final: 0.7150 (mtmm) REVERT: G 184 LEU cc_start: 0.5430 (OUTLIER) cc_final: 0.4350 (tt) REVERT: G 210 LEU cc_start: 0.7479 (OUTLIER) cc_final: 0.7062 (mp) REVERT: G 214 ASP cc_start: 0.7326 (m-30) cc_final: 0.6869 (m-30) REVERT: G 233 LYS cc_start: 0.7380 (OUTLIER) cc_final: 0.7040 (pttm) REVERT: G 263 THR cc_start: 0.6686 (t) cc_final: 0.6311 (m) REVERT: G 265 THR cc_start: 0.6677 (OUTLIER) cc_final: 0.6449 (p) REVERT: G 274 LYS cc_start: 0.7854 (mttt) cc_final: 0.7405 (mttt) REVERT: G 275 LEU cc_start: 0.7706 (OUTLIER) cc_final: 0.7190 (mp) REVERT: G 285 LYS cc_start: 0.8845 (tptt) cc_final: 0.8471 (mmtt) REVERT: G 288 PHE cc_start: 0.6644 (m-80) cc_final: 0.6137 (m-10) REVERT: G 297 ASP cc_start: 0.4739 (OUTLIER) cc_final: 0.4405 (p0) REVERT: H 11 ARG cc_start: 0.7743 (OUTLIER) cc_final: 0.7440 (tmt-80) REVERT: H 39 GLU cc_start: 0.6224 (OUTLIER) cc_final: 0.5890 (mp0) REVERT: H 53 VAL cc_start: 0.6750 (p) cc_final: 0.6548 (p) REVERT: H 60 LYS cc_start: 0.8655 (mmmt) cc_final: 0.8266 (mtmm) REVERT: H 101 MET cc_start: 0.4620 (ppp) cc_final: 0.4195 (ppp) REVERT: H 112 LEU cc_start: 0.6666 (tp) cc_final: 0.6449 (tp) REVERT: H 117 LYS cc_start: 0.8469 (OUTLIER) cc_final: 0.8245 (tmtt) REVERT: H 118 ARG cc_start: 0.8103 (ttm170) cc_final: 0.7667 (ttm170) REVERT: H 128 VAL cc_start: 0.7090 (t) cc_final: 0.6216 (m) REVERT: H 137 GLN cc_start: 0.6491 (pm20) cc_final: 0.5685 (pm20) REVERT: H 153 ASN cc_start: 0.8236 (m-40) cc_final: 0.7705 (m-40) REVERT: H 168 ILE cc_start: 0.6593 (mm) cc_final: 0.5378 (mm) REVERT: H 171 MET cc_start: 0.7216 (mmm) cc_final: 0.6957 (mmm) REVERT: H 248 LEU cc_start: 0.7119 (OUTLIER) cc_final: 0.6659 (mp) REVERT: H 266 GLU cc_start: 0.4036 (OUTLIER) cc_final: 0.3444 (tp30) REVERT: I 55 LYS cc_start: 0.8054 (mtmm) cc_final: 0.7646 (mttp) REVERT: I 61 LYS cc_start: 0.8205 (tppt) cc_final: 0.7655 (tppt) REVERT: I 82 ILE cc_start: 0.6260 (mm) cc_final: 0.6020 (mm) REVERT: I 100 GLU cc_start: 0.7560 (OUTLIER) cc_final: 0.7218 (tm-30) REVERT: I 101 MET cc_start: 0.6238 (ppp) cc_final: 0.5846 (ppp) REVERT: I 112 LEU cc_start: 0.7338 (tp) cc_final: 0.7101 (tt) REVERT: I 153 ASN cc_start: 0.7960 (m-40) cc_final: 0.7585 (m-40) REVERT: I 156 LYS cc_start: 0.8560 (ttpp) cc_final: 0.8240 (ttpp) REVERT: I 161 LYS cc_start: 0.8303 (mtmm) cc_final: 0.7755 (ttmm) REVERT: I 169 PHE cc_start: 0.6903 (m-80) cc_final: 0.6550 (m-80) REVERT: I 171 MET cc_start: 0.7472 (mmm) cc_final: 0.7105 (mmm) REVERT: I 175 LYS cc_start: 0.7564 (ptmt) cc_final: 0.7359 (ptmt) REVERT: I 179 GLN cc_start: 0.8578 (mt0) cc_final: 0.7999 (mt0) REVERT: I 208 THR cc_start: 0.5554 (OUTLIER) cc_final: 0.5119 (p) REVERT: I 211 GLU cc_start: 0.7848 (OUTLIER) cc_final: 0.7481 (pp20) REVERT: I 237 PHE cc_start: 0.7635 (t80) cc_final: 0.7393 (t80) REVERT: I 241 ASN cc_start: 0.7576 (t0) cc_final: 0.7063 (t0) REVERT: I 247 ASN cc_start: 0.7571 (t0) cc_final: 0.7250 (t0) REVERT: I 248 LEU cc_start: 0.8092 (OUTLIER) cc_final: 0.7849 (tp) REVERT: I 255 GLU cc_start: 0.7400 (OUTLIER) cc_final: 0.7152 (tt0) REVERT: I 271 PHE cc_start: 0.7505 (t80) cc_final: 0.6757 (t80) REVERT: I 284 TRP cc_start: 0.6689 (t60) cc_final: 0.6259 (t60) REVERT: J 45 MET cc_start: 0.5768 (ttt) cc_final: 0.5501 (ttm) REVERT: J 60 LYS cc_start: 0.8336 (mmmt) cc_final: 0.7371 (mmmm) REVERT: J 62 TYR cc_start: 0.7848 (t80) cc_final: 0.7606 (t80) REVERT: J 83 GLU cc_start: 0.6839 (pm20) cc_final: 0.6027 (pm20) REVERT: J 84 LEU cc_start: 0.8286 (mt) cc_final: 0.7691 (mt) REVERT: J 89 LYS cc_start: 0.8420 (mmmt) cc_final: 0.7887 (ttmm) REVERT: J 107 LEU cc_start: 0.6741 (pt) cc_final: 0.5167 (pt) REVERT: J 118 ARG cc_start: 0.7792 (ttm170) cc_final: 0.7379 (ttm170) REVERT: J 122 LEU cc_start: 0.8743 (mp) cc_final: 0.8504 (mt) REVERT: J 141 GLU cc_start: 0.6352 (tt0) cc_final: 0.6038 (tt0) REVERT: J 151 VAL cc_start: 0.8820 (m) cc_final: 0.8523 (t) REVERT: J 156 LYS cc_start: 0.8126 (ttpp) cc_final: 0.7479 (ttmm) REVERT: J 157 MET cc_start: 0.7418 (ttp) cc_final: 0.7076 (ttp) REVERT: J 158 ILE cc_start: 0.8400 (tp) cc_final: 0.7908 (tt) REVERT: J 161 LYS cc_start: 0.8600 (mtmm) cc_final: 0.7777 (mtmm) REVERT: J 175 LYS cc_start: 0.7919 (ptmt) cc_final: 0.7655 (ptmm) REVERT: J 181 ASN cc_start: 0.8357 (t0) cc_final: 0.8010 (t0) REVERT: J 184 LEU cc_start: 0.8340 (mt) cc_final: 0.7484 (mm) REVERT: J 187 ARG cc_start: 0.7468 (mtt90) cc_final: 0.7177 (mtt90) REVERT: J 207 LYS cc_start: 0.8697 (mmtm) cc_final: 0.8335 (mmtm) REVERT: J 211 GLU cc_start: 0.7439 (OUTLIER) cc_final: 0.6976 (pp20) REVERT: J 251 GLN cc_start: 0.6634 (mm-40) cc_final: 0.6392 (mm-40) REVERT: J 255 GLU cc_start: 0.7043 (mt-10) cc_final: 0.6738 (mt-10) REVERT: J 266 GLU cc_start: 0.6303 (OUTLIER) cc_final: 0.5159 (tp30) REVERT: K 16 PHE cc_start: 0.7552 (t80) cc_final: 0.7315 (t80) REVERT: K 22 VAL cc_start: 0.8148 (t) cc_final: 0.7874 (p) REVERT: K 26 LEU cc_start: 0.8779 (mt) cc_final: 0.8366 (mt) REVERT: K 39 GLU cc_start: 0.5871 (OUTLIER) cc_final: 0.5578 (mm-30) REVERT: K 60 LYS cc_start: 0.8288 (mmmt) cc_final: 0.7772 (mmmt) REVERT: K 62 TYR cc_start: 0.8097 (t80) cc_final: 0.7699 (t80) REVERT: K 81 HIS cc_start: 0.6537 (t70) cc_final: 0.5134 (t70) REVERT: K 89 LYS cc_start: 0.8514 (mmmt) cc_final: 0.8076 (mmtm) REVERT: K 98 LEU cc_start: 0.8083 (tp) cc_final: 0.7772 (tt) REVERT: K 114 ARG cc_start: 0.7912 (mpp80) cc_final: 0.7485 (mtm-85) REVERT: K 117 LYS cc_start: 0.8063 (tmtt) cc_final: 0.7061 (tmtt) REVERT: K 118 ARG cc_start: 0.7549 (ttm170) cc_final: 0.7050 (ttm170) REVERT: K 119 LEU cc_start: 0.8320 (tp) cc_final: 0.8118 (tp) REVERT: K 121 GLU cc_start: 0.7656 (mm-30) cc_final: 0.7027 (mp0) REVERT: K 122 LEU cc_start: 0.9087 (mt) cc_final: 0.8695 (tt) REVERT: K 133 ILE cc_start: 0.8228 (mt) cc_final: 0.7884 (mm) REVERT: K 135 GLU cc_start: 0.6706 (mm-30) cc_final: 0.5804 (mm-30) REVERT: K 141 GLU cc_start: 0.7069 (tm-30) cc_final: 0.6741 (tt0) REVERT: K 150 GLN cc_start: 0.8461 (mp10) cc_final: 0.8202 (mp10) REVERT: K 155 LEU cc_start: 0.7670 (OUTLIER) cc_final: 0.7345 (tt) REVERT: K 156 LYS cc_start: 0.8633 (ttmm) cc_final: 0.8098 (ttmm) REVERT: K 157 MET cc_start: 0.7798 (ttp) cc_final: 0.7465 (ttp) REVERT: K 175 LYS cc_start: 0.7902 (ptmt) cc_final: 0.7364 (ptmm) REVERT: K 178 LEU cc_start: 0.8477 (OUTLIER) cc_final: 0.8217 (mt) REVERT: K 179 GLN cc_start: 0.7608 (mp10) cc_final: 0.7202 (mp10) REVERT: K 191 GLN cc_start: 0.7625 (mt0) cc_final: 0.7305 (mt0) REVERT: K 266 GLU cc_start: 0.5589 (OUTLIER) cc_final: 0.5275 (tp30) REVERT: K 285 LYS cc_start: 0.8106 (tptt) cc_final: 0.7795 (tptm) REVERT: K 293 GLU cc_start: 0.6776 (pm20) cc_final: 0.6419 (pp20) REVERT: K 297 ASP cc_start: 0.7968 (t0) cc_final: 0.7511 (t0) REVERT: L 16 PHE cc_start: 0.7795 (t80) cc_final: 0.7485 (t80) REVERT: L 23 ARG cc_start: 0.7491 (mtm110) cc_final: 0.7254 (mtm110) REVERT: L 28 TYR cc_start: 0.8232 (m-10) cc_final: 0.8012 (m-10) REVERT: L 55 LYS cc_start: 0.8171 (mtmm) cc_final: 0.7785 (mttp) REVERT: L 60 LYS cc_start: 0.8618 (mmmt) cc_final: 0.8178 (mmmt) REVERT: L 62 TYR cc_start: 0.8021 (t80) cc_final: 0.7251 (t80) REVERT: L 64 ASN cc_start: 0.7996 (t0) cc_final: 0.7764 (t0) REVERT: L 98 LEU cc_start: 0.8566 (tp) cc_final: 0.8079 (tp) REVERT: L 100 GLU cc_start: 0.7182 (OUTLIER) cc_final: 0.5680 (tt0) REVERT: L 118 ARG cc_start: 0.7395 (ttm170) cc_final: 0.6871 (mtm180) REVERT: L 131 ILE cc_start: 0.7286 (OUTLIER) cc_final: 0.6716 (pt) REVERT: L 146 ARG cc_start: 0.7668 (ptm-80) cc_final: 0.7350 (ptm-80) REVERT: L 151 VAL cc_start: 0.8242 (m) cc_final: 0.8017 (p) REVERT: L 156 LYS cc_start: 0.7931 (ttpp) cc_final: 0.7539 (ttmm) REVERT: L 161 LYS cc_start: 0.7459 (mtmm) cc_final: 0.6939 (mtmm) REVERT: L 168 ILE cc_start: 0.8371 (mm) cc_final: 0.8068 (mt) REVERT: L 175 LYS cc_start: 0.7950 (ptmt) cc_final: 0.7608 (ptpp) REVERT: L 194 LEU cc_start: 0.7456 (OUTLIER) cc_final: 0.6586 (mt) REVERT: L 203 ARG cc_start: 0.3791 (OUTLIER) cc_final: 0.3518 (mmp80) REVERT: L 208 THR cc_start: 0.6637 (OUTLIER) cc_final: 0.5303 (p) REVERT: L 212 TYR cc_start: 0.7448 (m-10) cc_final: 0.7219 (m-10) REVERT: L 235 TYR cc_start: 0.7124 (t80) cc_final: 0.6530 (t80) REVERT: L 241 ASN cc_start: 0.8343 (t0) cc_final: 0.8047 (t0) REVERT: M 28 TYR cc_start: 0.7479 (m-10) cc_final: 0.6421 (m-10) REVERT: M 29 MET cc_start: 0.6909 (OUTLIER) cc_final: 0.5805 (ptp) REVERT: M 31 ARG cc_start: 0.7265 (ttt-90) cc_final: 0.7036 (ttt90) REVERT: M 39 GLU cc_start: 0.4428 (OUTLIER) cc_final: 0.4203 (mp0) REVERT: M 48 TYR cc_start: 0.5332 (m-80) cc_final: 0.4988 (m-80) REVERT: M 55 LYS cc_start: 0.8156 (mtmt) cc_final: 0.7835 (mttp) REVERT: M 60 LYS cc_start: 0.8529 (mmmt) cc_final: 0.7773 (mttm) REVERT: M 61 LYS cc_start: 0.8211 (tppt) cc_final: 0.7762 (tppt) REVERT: M 84 LEU cc_start: 0.7749 (mt) cc_final: 0.7353 (mt) REVERT: M 95 ARG cc_start: 0.8050 (ptt180) cc_final: 0.7463 (mtm110) REVERT: M 101 MET cc_start: 0.6179 (ppp) cc_final: 0.5924 (ppp) REVERT: M 136 PHE cc_start: 0.7541 (t80) cc_final: 0.6978 (t80) REVERT: M 153 ASN cc_start: 0.6954 (m-40) cc_final: 0.5774 (m-40) REVERT: M 154 TRP cc_start: 0.7652 (t60) cc_final: 0.7288 (t60) REVERT: M 176 VAL cc_start: 0.8441 (m) cc_final: 0.8130 (t) REVERT: M 178 LEU cc_start: 0.8457 (OUTLIER) cc_final: 0.8224 (mp) REVERT: M 194 LEU cc_start: 0.8213 (OUTLIER) cc_final: 0.7609 (mp) REVERT: M 203 ARG cc_start: 0.3758 (OUTLIER) cc_final: 0.3499 (mmp80) REVERT: M 208 THR cc_start: 0.7454 (OUTLIER) cc_final: 0.5627 (t) REVERT: M 211 GLU cc_start: 0.7862 (OUTLIER) cc_final: 0.6392 (pp20) REVERT: M 212 TYR cc_start: 0.6700 (m-10) cc_final: 0.5955 (m-80) REVERT: M 215 LYS cc_start: 0.8393 (OUTLIER) cc_final: 0.8103 (pttt) REVERT: M 241 ASN cc_start: 0.7378 (t0) cc_final: 0.6633 (t0) REVERT: M 242 MET cc_start: 0.7553 (tpp) cc_final: 0.7313 (tpp) REVERT: M 245 LEU cc_start: 0.8200 (tt) cc_final: 0.7667 (pp) REVERT: M 248 LEU cc_start: 0.8560 (OUTLIER) cc_final: 0.7582 (tp) REVERT: M 255 GLU cc_start: 0.6734 (mt-10) cc_final: 0.6292 (tt0) REVERT: M 271 PHE cc_start: 0.7162 (t80) cc_final: 0.6555 (t80) REVERT: M 275 LEU cc_start: 0.8712 (OUTLIER) cc_final: 0.8210 (mt) REVERT: M 280 LYS cc_start: 0.7978 (OUTLIER) cc_final: 0.7622 (mmtm) REVERT: M 285 LYS cc_start: 0.8777 (tptt) cc_final: 0.8329 (mptt) REVERT: N 14 ARG cc_start: 0.7918 (mtm110) cc_final: 0.7690 (mtm-85) REVERT: N 41 GLU cc_start: 0.5950 (OUTLIER) cc_final: 0.5710 (tp30) REVERT: N 60 LYS cc_start: 0.7437 (mmmt) cc_final: 0.7207 (mmmt) REVERT: N 150 GLN cc_start: 0.6915 (pm20) cc_final: 0.5420 (pp30) REVERT: N 212 TYR cc_start: 0.7952 (m-10) cc_final: 0.7702 (m-80) REVERT: N 213 LEU cc_start: 0.8771 (tt) cc_final: 0.8433 (tt) REVERT: N 235 TYR cc_start: 0.3880 (t80) cc_final: 0.3574 (t80) REVERT: N 237 PHE cc_start: 0.6229 (t80) cc_final: 0.5664 (t80) REVERT: N 242 MET cc_start: 0.6274 (tmm) cc_final: 0.5885 (tmm) REVERT: N 243 ARG cc_start: 0.7615 (mtp85) cc_final: 0.7242 (mmm-85) REVERT: N 271 PHE cc_start: 0.7270 (t80) cc_final: 0.6905 (t80) REVERT: N 275 LEU cc_start: 0.8013 (mp) cc_final: 0.7312 (mp) REVERT: N 280 LYS cc_start: 0.8581 (mmmm) cc_final: 0.8356 (mmmt) outliers start: 423 outliers final: 194 residues processed: 1654 average time/residue: 0.2674 time to fit residues: 683.1864 Evaluate side-chains 1575 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 268 poor density : 1307 time to evaluate : 1.285 ------------------------------------------------------------------------------- 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 228 GLU Chi-restraints excluded: chain A residue 262 GLU 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 105 LEU Chi-restraints excluded: chain B residue 117 LYS Chi-restraints excluded: chain B residue 121 GLU Chi-restraints excluded: chain B residue 147 VAL 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 266 GLU Chi-restraints excluded: chain B residue 289 GLU Chi-restraints excluded: chain C residue 11 ARG Chi-restraints excluded: chain C residue 29 MET Chi-restraints excluded: chain C residue 31 ARG Chi-restraints excluded: chain C residue 38 LEU Chi-restraints excluded: chain C residue 41 GLU Chi-restraints excluded: chain C residue 51 SER 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 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 220 GLU Chi-restraints excluded: chain C residue 230 LEU Chi-restraints excluded: chain C residue 248 LEU 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 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 51 SER 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 117 LYS Chi-restraints excluded: chain D residue 155 LEU Chi-restraints excluded: chain D residue 208 THR Chi-restraints excluded: chain D residue 228 GLU 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 275 LEU Chi-restraints excluded: chain D residue 286 ASN Chi-restraints excluded: chain E residue 11 ARG 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 121 GLU Chi-restraints excluded: chain E residue 123 ILE Chi-restraints excluded: chain E residue 132 ILE Chi-restraints excluded: chain E residue 140 VAL Chi-restraints excluded: chain E residue 147 VAL Chi-restraints excluded: chain E residue 148 LEU Chi-restraints excluded: chain E residue 189 SER Chi-restraints excluded: chain E residue 200 GLN Chi-restraints excluded: chain E residue 208 THR Chi-restraints excluded: chain E residue 211 GLU Chi-restraints excluded: chain E residue 220 GLU 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 266 GLU Chi-restraints excluded: chain E residue 289 GLU Chi-restraints excluded: chain F residue 10 SER 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 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 231 GLN Chi-restraints excluded: chain F residue 262 GLU Chi-restraints excluded: chain F residue 266 GLU 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 123 ILE Chi-restraints excluded: chain G residue 131 ILE 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 210 LEU Chi-restraints excluded: chain G residue 233 LYS Chi-restraints excluded: chain G residue 262 GLU Chi-restraints excluded: chain G residue 265 THR 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 51 SER Chi-restraints excluded: chain H residue 63 LEU Chi-restraints excluded: chain H residue 105 LEU Chi-restraints excluded: chain H residue 117 LYS 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 147 VAL Chi-restraints excluded: chain H residue 155 LEU 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 266 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 116 THR Chi-restraints excluded: chain I residue 121 GLU Chi-restraints excluded: chain I residue 155 LEU 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 220 GLU Chi-restraints excluded: chain I residue 248 LEU Chi-restraints excluded: chain I residue 255 GLU Chi-restraints excluded: chain I residue 262 GLU Chi-restraints excluded: chain I residue 266 GLU Chi-restraints excluded: chain J residue 29 MET 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 121 GLU Chi-restraints excluded: chain J residue 147 VAL Chi-restraints excluded: chain J residue 208 THR Chi-restraints excluded: chain J residue 211 GLU Chi-restraints excluded: chain J residue 213 LEU Chi-restraints excluded: chain J residue 248 LEU Chi-restraints excluded: chain J residue 262 GLU Chi-restraints excluded: chain J residue 266 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 19 THR Chi-restraints excluded: chain K residue 29 MET 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 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 266 GLU Chi-restraints excluded: chain K residue 275 LEU Chi-restraints excluded: chain K residue 289 GLU Chi-restraints excluded: chain L residue 29 MET 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 143 ARG 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 203 ARG 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 220 GLU Chi-restraints excluded: chain L residue 228 GLU 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 286 ASN Chi-restraints excluded: chain L residue 295 THR Chi-restraints excluded: chain M residue 29 MET 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 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 203 ARG 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 11 ARG 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 155 LEU Chi-restraints excluded: chain N residue 185 HIS Chi-restraints excluded: chain N residue 194 LEU 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 Chi-restraints excluded: chain N residue 266 GLU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 440 random chunks: chunk 361 optimal weight: 0.8980 chunk 123 optimal weight: 0.0020 chunk 355 optimal weight: 6.9990 chunk 38 optimal weight: 2.9990 chunk 386 optimal weight: 0.5980 chunk 74 optimal weight: 0.7980 chunk 128 optimal weight: 0.9980 chunk 264 optimal weight: 5.9990 chunk 245 optimal weight: 3.9990 chunk 317 optimal weight: 4.9990 chunk 298 optimal weight: 1.9990 overall best weight: 0.6588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 81 HIS B 160 ASN B 183 GLN ** B 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 222 GLN C 231 GLN ** D 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 286 ASN E 183 GLN E 200 GLN ** F 81 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 185 HIS F 200 GLN F 251 GLN F 261 HIS G 286 ASN ** H 138 HIS ** 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 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 160 ASN ** J 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 81 HIS ** K 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 185 HIS L 65 GLN L 183 GLN ** L 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 286 ASN M 179 GLN M 185 HIS ** M 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 185 HIS Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4371 r_free = 0.4371 target = 0.172935 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3959 r_free = 0.3959 target = 0.140873 restraints weight = 71985.061| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 40)----------------| | r_work = 0.4020 r_free = 0.4020 target = 0.145615 restraints weight = 38988.799| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 41)----------------| | r_work = 0.4060 r_free = 0.4060 target = 0.148754 restraints weight = 24660.992| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 40)----------------| | r_work = 0.4087 r_free = 0.4087 target = 0.150859 restraints weight = 17630.847| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 32)----------------| | r_work = 0.4104 r_free = 0.4104 target = 0.152270 restraints weight = 13794.161| |-----------------------------------------------------------------------------| r_work (final): 0.4100 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6530 moved from start: 0.3477 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= 0.167 Angle : 0.852 13.631 50798 Z= 0.430 Chirality : 0.049 0.241 5678 Planarity : 0.006 0.099 6232 Dihedral : 18.512 108.773 6059 Min Nonbonded Distance : 2.423 Molprobity Statistics. All-atom Clashscore : 13.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.33 % Favored : 92.67 % Rotamer: Outliers : 9.20 % Allowed : 27.91 % Favored : 62.90 % 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: -2.46 (0.12), residues: 4326 helix: -0.95 (0.10), residues: 2268 sheet: -1.67 (0.27), residues: 476 loop : -2.48 (0.14), residues: 1582 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG L 143 TYR 0.025 0.002 TYR N 173 PHE 0.042 0.003 PHE E 269 TRP 0.033 0.002 TRP B 308 HIS 0.011 0.001 HIS H 185 Details of bonding type rmsd/Z covalent geometry : bond 0.00381 / 0.17 (37268) covalent geometry : angle 0.85247 / 0.43 (50798) hydrogen bonds : bond 0.04251 / 2.84 ( 1481) hydrogen bonds : angle 4.54383 / 3.20 ( 4320) Misc. bond : bond 0.00009 / 0.00 ( 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 1675 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 345 poor density : 1330 time to evaluate : 1.378 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 26 LEU cc_start: 0.7280 (tt) cc_final: 0.6795 (pp) REVERT: A 34 ASP cc_start: 0.6920 (m-30) cc_final: 0.6710 (m-30) REVERT: A 62 TYR cc_start: 0.7452 (t80) cc_final: 0.7061 (t80) REVERT: A 89 LYS cc_start: 0.8186 (mmmt) cc_final: 0.7715 (mmmt) REVERT: A 100 GLU cc_start: 0.7950 (OUTLIER) cc_final: 0.7608 (tm-30) REVERT: A 117 LYS cc_start: 0.8358 (tmtt) cc_final: 0.8061 (tmtt) REVERT: A 153 ASN cc_start: 0.8703 (m110) cc_final: 0.8485 (m110) REVERT: A 157 MET cc_start: 0.8103 (ttp) cc_final: 0.7808 (ttp) REVERT: A 211 GLU cc_start: 0.7927 (OUTLIER) cc_final: 0.7452 (pp20) REVERT: A 212 TYR cc_start: 0.7565 (m-10) cc_final: 0.7137 (m-10) REVERT: A 234 LEU cc_start: 0.7149 (OUTLIER) cc_final: 0.6905 (mt) REVERT: B 11 ARG cc_start: 0.7502 (OUTLIER) cc_final: 0.6793 (tmt170) REVERT: B 13 LYS cc_start: 0.8681 (tptt) cc_final: 0.8368 (tptt) REVERT: B 17 VAL cc_start: 0.7194 (m) cc_final: 0.6889 (p) REVERT: B 24 LYS cc_start: 0.7996 (tttt) cc_final: 0.7706 (ttpt) REVERT: B 28 TYR cc_start: 0.8010 (m-10) cc_final: 0.7551 (m-10) REVERT: B 31 ARG cc_start: 0.7699 (ttt90) cc_final: 0.7329 (ttt90) REVERT: B 81 HIS cc_start: 0.7585 (OUTLIER) cc_final: 0.7325 (t-90) REVERT: B 92 ASP cc_start: 0.7817 (t0) cc_final: 0.7544 (t0) REVERT: B 101 MET cc_start: 0.7068 (ptt) cc_final: 0.6615 (pmm) REVERT: B 111 ASP cc_start: 0.7040 (t0) cc_final: 0.6726 (t0) REVERT: B 112 LEU cc_start: 0.8142 (tt) cc_final: 0.7908 (tt) REVERT: B 123 ILE cc_start: 0.8806 (tt) cc_final: 0.8553 (tp) REVERT: B 129 LYS cc_start: 0.8254 (OUTLIER) cc_final: 0.7968 (ttpp) REVERT: B 135 GLU cc_start: 0.7058 (mm-30) cc_final: 0.6532 (mm-30) REVERT: B 150 GLN cc_start: 0.8122 (mm-40) cc_final: 0.7788 (mm110) REVERT: B 151 VAL cc_start: 0.8502 (m) cc_final: 0.8144 (p) REVERT: B 157 MET cc_start: 0.7363 (ttp) cc_final: 0.6839 (ttp) REVERT: B 161 LYS cc_start: 0.7894 (mtmm) cc_final: 0.7077 (mtmm) REVERT: B 168 ILE cc_start: 0.7827 (mm) cc_final: 0.7514 (mt) REVERT: B 171 MET cc_start: 0.6882 (mmm) cc_final: 0.6521 (mmm) REVERT: B 181 ASN cc_start: 0.7853 (t0) cc_final: 0.7023 (t0) REVERT: B 185 HIS cc_start: 0.7487 (t70) cc_final: 0.6590 (t70) REVERT: B 210 LEU cc_start: 0.7765 (mt) cc_final: 0.7547 (tt) REVERT: B 248 LEU cc_start: 0.7388 (OUTLIER) cc_final: 0.6818 (pp) REVERT: B 258 ASP cc_start: 0.6820 (OUTLIER) cc_final: 0.6194 (m-30) REVERT: C 8 ARG cc_start: 0.7752 (mtm180) cc_final: 0.7419 (mtp85) REVERT: C 24 LYS cc_start: 0.8163 (ttpp) cc_final: 0.7829 (ttpp) REVERT: C 29 MET cc_start: 0.7028 (mtp) cc_final: 0.6712 (mtp) REVERT: C 31 ARG cc_start: 0.7938 (OUTLIER) cc_final: 0.7728 (ttm-80) REVERT: C 44 CYS cc_start: 0.7543 (m) cc_final: 0.6960 (m) REVERT: C 61 LYS cc_start: 0.8450 (tppt) cc_final: 0.7999 (tppt) REVERT: C 98 LEU cc_start: 0.8291 (tp) cc_final: 0.8022 (tp) REVERT: C 111 ASP cc_start: 0.6390 (m-30) cc_final: 0.5937 (m-30) REVERT: C 114 ARG cc_start: 0.7369 (ptp-170) cc_final: 0.6910 (ptp-170) REVERT: C 117 LYS cc_start: 0.8546 (tmtt) cc_final: 0.8262 (tmtt) REVERT: C 122 LEU cc_start: 0.8466 (mt) cc_final: 0.8084 (mt) REVERT: C 131 ILE cc_start: 0.8562 (OUTLIER) cc_final: 0.8349 (mt) REVERT: C 134 ASP cc_start: 0.6928 (m-30) cc_final: 0.6500 (m-30) REVERT: C 135 GLU cc_start: 0.7186 (mm-30) cc_final: 0.6623 (mm-30) REVERT: C 153 ASN cc_start: 0.8400 (m-40) cc_final: 0.7926 (m110) REVERT: C 156 LYS cc_start: 0.8124 (ttpp) cc_final: 0.7290 (ttmm) REVERT: C 178 LEU cc_start: 0.8594 (OUTLIER) cc_final: 0.8388 (mt) REVERT: C 187 ARG cc_start: 0.7397 (ttm110) cc_final: 0.6529 (mtt90) REVERT: C 194 LEU cc_start: 0.8194 (OUTLIER) cc_final: 0.7813 (tt) REVERT: C 199 TYR cc_start: 0.4469 (p90) cc_final: 0.4056 (p90) REVERT: C 211 GLU cc_start: 0.7244 (OUTLIER) cc_final: 0.6835 (pp20) REVERT: C 214 ASP cc_start: 0.8024 (t0) cc_final: 0.7824 (t0) REVERT: C 241 ASN cc_start: 0.7305 (t0) cc_final: 0.7093 (t0) REVERT: C 251 GLN cc_start: 0.8263 (mm-40) cc_final: 0.7870 (mm110) REVERT: C 275 LEU cc_start: 0.7348 (OUTLIER) cc_final: 0.6960 (mt) REVERT: C 279 ASP cc_start: 0.6389 (p0) cc_final: 0.4282 (t0) REVERT: D 8 ARG cc_start: 0.7991 (ptp-110) cc_final: 0.7621 (ptp-110) REVERT: D 13 LYS cc_start: 0.7847 (tptt) cc_final: 0.7615 (tptt) REVERT: D 29 MET cc_start: 0.7138 (OUTLIER) cc_final: 0.6839 (mmp) REVERT: D 33 ARG cc_start: 0.7990 (ttp-110) cc_final: 0.7575 (ttp-110) REVERT: D 36 SER cc_start: 0.8550 (m) cc_final: 0.7856 (p) REVERT: D 37 ASP cc_start: 0.7212 (p0) cc_final: 0.6873 (p0) REVERT: D 60 LYS cc_start: 0.8138 (mmmt) cc_final: 0.7813 (mmtp) REVERT: D 61 LYS cc_start: 0.8428 (tppt) cc_final: 0.7736 (tppt) REVERT: D 64 ASN cc_start: 0.8543 (OUTLIER) cc_final: 0.8216 (t0) REVERT: D 87 ASN cc_start: 0.8160 (m110) cc_final: 0.7706 (m110) REVERT: D 95 ARG cc_start: 0.8339 (ptp90) cc_final: 0.7938 (ptp-170) REVERT: D 96 GLU cc_start: 0.7929 (pp20) cc_final: 0.7267 (tm-30) REVERT: D 111 ASP cc_start: 0.5926 (m-30) cc_final: 0.5587 (m-30) REVERT: D 114 ARG cc_start: 0.7529 (ptp-170) cc_final: 0.7017 (ptp-170) REVERT: D 117 LYS cc_start: 0.8190 (tmtt) cc_final: 0.7139 (tmtt) REVERT: D 121 GLU cc_start: 0.7507 (mm-30) cc_final: 0.7114 (mm-30) REVERT: D 150 GLN cc_start: 0.8156 (mp10) cc_final: 0.7893 (mp10) REVERT: D 157 MET cc_start: 0.7597 (ttp) cc_final: 0.7281 (tmm) REVERT: D 173 TYR cc_start: 0.8022 (p90) cc_final: 0.7553 (p90) REVERT: D 178 LEU cc_start: 0.8050 (mt) cc_final: 0.7846 (mm) REVERT: D 183 GLN cc_start: 0.8252 (mt0) cc_final: 0.8007 (mt0) REVERT: D 191 GLN cc_start: 0.7551 (mp10) cc_final: 0.6920 (mp10) REVERT: D 237 PHE cc_start: 0.7148 (t80) cc_final: 0.6944 (t80) REVERT: D 250 TYR cc_start: 0.7672 (t80) cc_final: 0.7470 (t80) REVERT: D 258 ASP cc_start: 0.6842 (OUTLIER) cc_final: 0.6423 (m-30) REVERT: D 261 HIS cc_start: 0.6205 (m90) cc_final: 0.5651 (m-70) REVERT: D 265 THR cc_start: 0.6388 (OUTLIER) cc_final: 0.5895 (p) REVERT: D 275 LEU cc_start: 0.7836 (OUTLIER) cc_final: 0.7401 (tt) REVERT: D 279 ASP cc_start: 0.5600 (t0) cc_final: 0.5317 (t0) REVERT: D 280 LYS cc_start: 0.7506 (mptt) cc_final: 0.7172 (mppt) REVERT: D 296 GLU cc_start: 0.6997 (OUTLIER) cc_final: 0.6637 (tm-30) REVERT: D 308 TRP cc_start: 0.7467 (m100) cc_final: 0.6761 (m100) REVERT: E 23 ARG cc_start: 0.7609 (ptt-90) cc_final: 0.6993 (ptt-90) REVERT: E 24 LYS cc_start: 0.8102 (tmtt) cc_final: 0.7595 (tttp) REVERT: E 31 ARG cc_start: 0.8338 (ttt90) cc_final: 0.7953 (mtp85) REVERT: E 37 ASP cc_start: 0.5884 (p0) cc_final: 0.5354 (p0) REVERT: E 39 GLU cc_start: 0.6005 (OUTLIER) cc_final: 0.5377 (mp0) REVERT: E 41 GLU cc_start: 0.7190 (OUTLIER) cc_final: 0.6916 (tp30) REVERT: E 60 LYS cc_start: 0.8307 (mttm) cc_final: 0.7872 (mmtm) REVERT: E 61 LYS cc_start: 0.8196 (tppt) cc_final: 0.7776 (tppt) REVERT: E 83 GLU cc_start: 0.6738 (pm20) cc_final: 0.6437 (pm20) REVERT: E 118 ARG cc_start: 0.7656 (ttm170) cc_final: 0.7095 (mtp85) REVERT: E 146 ARG cc_start: 0.7290 (ptm160) cc_final: 0.6859 (ttt90) REVERT: E 149 THR cc_start: 0.6718 (p) cc_final: 0.6498 (p) REVERT: E 153 ASN cc_start: 0.8426 (m-40) cc_final: 0.8188 (m-40) REVERT: E 156 LYS cc_start: 0.8236 (ttpp) cc_final: 0.7447 (ttpp) REVERT: E 157 MET cc_start: 0.7835 (ttp) cc_final: 0.7604 (ttp) REVERT: E 160 ASN cc_start: 0.7461 (m-40) cc_final: 0.7116 (m-40) REVERT: E 175 LYS cc_start: 0.8329 (ptmt) cc_final: 0.7924 (ttpp) REVERT: E 176 VAL cc_start: 0.7984 (m) cc_final: 0.7582 (p) REVERT: E 187 ARG cc_start: 0.7134 (mtt-85) cc_final: 0.6824 (mtt180) REVERT: E 191 GLN cc_start: 0.6970 (mt0) cc_final: 0.6547 (mt0) REVERT: E 210 LEU cc_start: 0.8327 (mt) cc_final: 0.7748 (mt) REVERT: E 211 GLU cc_start: 0.7598 (OUTLIER) cc_final: 0.6802 (pp20) REVERT: E 212 TYR cc_start: 0.7603 (m-10) cc_final: 0.6900 (m-80) REVERT: E 233 LYS cc_start: 0.7479 (OUTLIER) cc_final: 0.7067 (pttm) REVERT: E 241 ASN cc_start: 0.7616 (t0) cc_final: 0.6724 (m110) REVERT: E 251 GLN cc_start: 0.8861 (mm-40) cc_final: 0.8563 (mm-40) REVERT: E 268 ASP cc_start: 0.6578 (p0) cc_final: 0.6342 (p0) REVERT: E 277 SER cc_start: 0.7949 (p) cc_final: 0.7599 (p) REVERT: E 282 ASN cc_start: 0.7345 (p0) cc_final: 0.6930 (p0) REVERT: F 8 ARG cc_start: 0.8132 (ttm-80) cc_final: 0.7928 (mmm-85) REVERT: F 11 ARG cc_start: 0.7168 (OUTLIER) cc_final: 0.6534 (tmt-80) REVERT: F 13 LYS cc_start: 0.8817 (tptt) cc_final: 0.8256 (tttm) REVERT: F 23 ARG cc_start: 0.8098 (mtm110) cc_final: 0.7319 (mtt90) REVERT: F 26 LEU cc_start: 0.7595 (mt) cc_final: 0.7270 (pp) REVERT: F 29 MET cc_start: 0.7005 (OUTLIER) cc_final: 0.6630 (mtp) REVERT: F 40 SER cc_start: 0.7974 (m) cc_final: 0.7648 (p) REVERT: F 45 MET cc_start: 0.7288 (ttp) cc_final: 0.7038 (ptp) REVERT: F 89 LYS cc_start: 0.7371 (mmmt) cc_final: 0.7120 (mmmt) REVERT: F 95 ARG cc_start: 0.8363 (ptt180) cc_final: 0.7942 (mtp-110) REVERT: F 96 GLU cc_start: 0.7610 (pp20) cc_final: 0.7255 (pp20) REVERT: F 146 ARG cc_start: 0.6939 (ptm160) cc_final: 0.6535 (ptm160) REVERT: F 150 GLN cc_start: 0.7191 (mm-40) cc_final: 0.6604 (mp10) REVERT: F 153 ASN cc_start: 0.8124 (m-40) cc_final: 0.7692 (m-40) REVERT: F 155 LEU cc_start: 0.8602 (OUTLIER) cc_final: 0.8270 (mt) REVERT: F 156 LYS cc_start: 0.8335 (ttpp) cc_final: 0.7530 (ttmm) REVERT: F 157 MET cc_start: 0.8130 (ttp) cc_final: 0.7807 (ttp) REVERT: F 160 ASN cc_start: 0.8184 (m-40) cc_final: 0.7955 (m-40) REVERT: F 165 PRO cc_start: 0.8747 (Cg_endo) cc_final: 0.8474 (Cg_exo) REVERT: F 171 MET cc_start: 0.7163 (mmm) cc_final: 0.6618 (mmm) REVERT: F 175 LYS cc_start: 0.8120 (ptmt) cc_final: 0.7243 (ptpp) REVERT: F 191 GLN cc_start: 0.6323 (mp10) cc_final: 0.5829 (mp10) REVERT: F 214 ASP cc_start: 0.7785 (m-30) cc_final: 0.6517 (t0) REVERT: F 230 LEU cc_start: 0.8132 (mp) cc_final: 0.7824 (tp) REVERT: F 237 PHE cc_start: 0.7460 (t80) cc_final: 0.7020 (t80) REVERT: F 255 GLU cc_start: 0.8067 (tt0) cc_final: 0.7804 (tt0) REVERT: F 271 PHE cc_start: 0.7631 (t80) cc_final: 0.7284 (t80) REVERT: F 308 TRP cc_start: 0.7438 (m100) cc_final: 0.7211 (m-10) REVERT: G 14 ARG cc_start: 0.7695 (ptp-170) cc_final: 0.7410 (mpp-170) REVERT: G 29 MET cc_start: 0.6825 (mtp) cc_final: 0.6517 (mtp) REVERT: G 60 LYS cc_start: 0.8083 (mmmt) cc_final: 0.7363 (tptp) REVERT: G 61 LYS cc_start: 0.8233 (tppt) cc_final: 0.7259 (tppt) REVERT: G 121 GLU cc_start: 0.5755 (OUTLIER) cc_final: 0.5295 (pp20) REVERT: G 141 GLU cc_start: 0.6719 (tp30) cc_final: 0.6389 (tp30) REVERT: G 157 MET cc_start: 0.7768 (ttp) cc_final: 0.6984 (ttp) REVERT: G 161 LYS cc_start: 0.7562 (mtmm) cc_final: 0.7248 (mtmm) REVERT: G 171 MET cc_start: 0.7604 (mmm) cc_final: 0.6831 (tmm) REVERT: G 184 LEU cc_start: 0.5719 (OUTLIER) cc_final: 0.4793 (tp) REVERT: G 206 PHE cc_start: 0.6680 (p90) cc_final: 0.6388 (p90) REVERT: G 210 LEU cc_start: 0.8001 (mt) cc_final: 0.6578 (tp) REVERT: G 211 GLU cc_start: 0.8204 (tm-30) cc_final: 0.7887 (mp0) REVERT: G 214 ASP cc_start: 0.7395 (m-30) cc_final: 0.6997 (m-30) REVERT: G 230 LEU cc_start: 0.6120 (mp) cc_final: 0.5769 (tt) REVERT: G 233 LYS cc_start: 0.7430 (OUTLIER) cc_final: 0.7205 (pttm) REVERT: G 263 THR cc_start: 0.6787 (t) cc_final: 0.6424 (m) REVERT: G 274 LYS cc_start: 0.7931 (mttt) cc_final: 0.7390 (mttt) REVERT: G 275 LEU cc_start: 0.7669 (OUTLIER) cc_final: 0.7268 (mp) REVERT: G 285 LYS cc_start: 0.8890 (tptt) cc_final: 0.8670 (tptt) REVERT: H 39 GLU cc_start: 0.6340 (OUTLIER) cc_final: 0.5966 (mp0) REVERT: H 60 LYS cc_start: 0.8668 (mmmt) cc_final: 0.7856 (mmmm) REVERT: H 101 MET cc_start: 0.4622 (ppp) cc_final: 0.4108 (ppp) REVERT: H 107 LEU cc_start: 0.6251 (OUTLIER) cc_final: 0.5580 (tt) REVERT: H 117 LYS cc_start: 0.8466 (OUTLIER) cc_final: 0.7912 (tmtt) REVERT: H 118 ARG cc_start: 0.8060 (ttm170) cc_final: 0.7085 (ttm170) REVERT: H 128 VAL cc_start: 0.7221 (t) cc_final: 0.6952 (p) REVERT: H 137 GLN cc_start: 0.6535 (pm20) cc_final: 0.6286 (pm20) REVERT: H 153 ASN cc_start: 0.8363 (m-40) cc_final: 0.7848 (m-40) REVERT: H 248 LEU cc_start: 0.7107 (OUTLIER) cc_final: 0.6608 (mp) REVERT: H 289 GLU cc_start: 0.4509 (OUTLIER) cc_final: 0.4076 (mm-30) REVERT: I 11 ARG cc_start: 0.7358 (OUTLIER) cc_final: 0.6881 (ttp80) REVERT: I 46 MET cc_start: 0.5559 (tpt) cc_final: 0.5322 (tpt) REVERT: I 55 LYS cc_start: 0.7874 (mtmm) cc_final: 0.7524 (mttp) REVERT: I 61 LYS cc_start: 0.8171 (tppt) cc_final: 0.7641 (tppt) REVERT: I 100 GLU cc_start: 0.7488 (OUTLIER) cc_final: 0.7003 (tm-30) REVERT: I 101 MET cc_start: 0.6432 (ppp) cc_final: 0.5527 (ppp) REVERT: I 112 LEU cc_start: 0.7661 (tp) cc_final: 0.7364 (tt) REVERT: I 122 LEU cc_start: 0.7122 (OUTLIER) cc_final: 0.6755 (tt) REVERT: I 132 ILE cc_start: 0.7559 (mm) cc_final: 0.7121 (tp) REVERT: I 153 ASN cc_start: 0.7910 (m-40) cc_final: 0.7615 (m-40) REVERT: I 156 LYS cc_start: 0.8580 (ttpp) cc_final: 0.8198 (ttpp) REVERT: I 161 LYS cc_start: 0.8223 (mtmm) cc_final: 0.7855 (ttmm) REVERT: I 169 PHE cc_start: 0.6724 (m-80) cc_final: 0.6456 (m-80) REVERT: I 171 MET cc_start: 0.7380 (mmm) cc_final: 0.7109 (mmm) REVERT: I 175 LYS cc_start: 0.7579 (ptmt) cc_final: 0.7327 (ptmt) REVERT: I 179 GLN cc_start: 0.8612 (mt0) cc_final: 0.8057 (mt0) REVERT: I 247 ASN cc_start: 0.7562 (t0) cc_final: 0.7285 (t0) REVERT: I 255 GLU cc_start: 0.7630 (OUTLIER) cc_final: 0.7330 (tt0) REVERT: I 271 PHE cc_start: 0.7507 (t80) cc_final: 0.6770 (t80) REVERT: I 280 LYS cc_start: 0.8718 (mmtm) cc_final: 0.8427 (mmtm) REVERT: J 5 ARG cc_start: 0.6910 (ttt180) cc_final: 0.6660 (ptm160) REVERT: J 29 MET cc_start: 0.7408 (mtp) cc_final: 0.6731 (mtp) REVERT: J 45 MET cc_start: 0.5759 (ttt) cc_final: 0.5474 (ttm) REVERT: J 55 LYS cc_start: 0.7908 (mttp) cc_final: 0.7606 (mtmm) REVERT: J 60 LYS cc_start: 0.8102 (mmmt) cc_final: 0.7647 (mmmm) REVERT: J 62 TYR cc_start: 0.7838 (t80) cc_final: 0.7594 (t80) REVERT: J 83 GLU cc_start: 0.6421 (pm20) cc_final: 0.5867 (pm20) REVERT: J 84 LEU cc_start: 0.8280 (mt) cc_final: 0.7668 (mt) REVERT: J 89 LYS cc_start: 0.8268 (mmmt) cc_final: 0.7729 (ttmm) REVERT: J 100 GLU cc_start: 0.7583 (OUTLIER) cc_final: 0.7174 (tp30) REVERT: J 117 LYS cc_start: 0.8479 (tmtt) cc_final: 0.8224 (tmtt) REVERT: J 118 ARG cc_start: 0.7775 (ttm170) cc_final: 0.7015 (ttm170) REVERT: J 122 LEU cc_start: 0.8653 (OUTLIER) cc_final: 0.7469 (mp) REVERT: J 151 VAL cc_start: 0.8898 (m) cc_final: 0.8578 (t) REVERT: J 156 LYS cc_start: 0.8213 (ttpp) cc_final: 0.7532 (ttmm) REVERT: J 157 MET cc_start: 0.7511 (ttp) cc_final: 0.7117 (ttp) REVERT: J 158 ILE cc_start: 0.8300 (tp) cc_final: 0.7914 (tp) REVERT: J 160 ASN cc_start: 0.8302 (OUTLIER) cc_final: 0.8007 (m110) REVERT: J 161 LYS cc_start: 0.8565 (mtmm) cc_final: 0.7760 (mtmm) REVERT: J 175 LYS cc_start: 0.8222 (ptmt) cc_final: 0.7843 (ptpt) REVERT: J 193 GLU cc_start: 0.6928 (tp30) cc_final: 0.6672 (tp30) REVERT: J 211 GLU cc_start: 0.7456 (OUTLIER) cc_final: 0.7226 (pp20) REVERT: J 271 PHE cc_start: 0.7362 (t80) cc_final: 0.6964 (t80) REVERT: J 274 LYS cc_start: 0.8615 (mttt) cc_final: 0.8264 (tptp) REVERT: J 312 LEU cc_start: 0.8325 (mt) cc_final: 0.8066 (mp) REVERT: K 22 VAL cc_start: 0.8156 (t) cc_final: 0.7859 (p) REVERT: K 26 LEU cc_start: 0.8683 (mt) cc_final: 0.8439 (mt) REVERT: K 29 MET cc_start: 0.7084 (mtp) cc_final: 0.6321 (mtp) REVERT: K 39 GLU cc_start: 0.5977 (OUTLIER) cc_final: 0.5770 (mm-30) REVERT: K 60 LYS cc_start: 0.8310 (mmmt) cc_final: 0.7821 (mmmt) REVERT: K 61 LYS cc_start: 0.8395 (tppt) cc_final: 0.7992 (tppt) REVERT: K 62 TYR cc_start: 0.8368 (t80) cc_final: 0.7924 (t80) REVERT: K 89 LYS cc_start: 0.8412 (mmmt) cc_final: 0.8076 (mmtm) REVERT: K 98 LEU cc_start: 0.8111 (tp) cc_final: 0.7862 (tt) REVERT: K 117 LYS cc_start: 0.8109 (tmtt) cc_final: 0.6995 (tmtt) REVERT: K 118 ARG cc_start: 0.7500 (ttm170) cc_final: 0.7072 (ttm170) REVERT: K 121 GLU cc_start: 0.7651 (mm-30) cc_final: 0.6659 (mp0) REVERT: K 122 LEU cc_start: 0.9070 (mt) cc_final: 0.8697 (tt) REVERT: K 133 ILE cc_start: 0.8207 (mt) cc_final: 0.7963 (mm) REVERT: K 135 GLU cc_start: 0.6425 (mm-30) cc_final: 0.5670 (mm-30) REVERT: K 141 GLU cc_start: 0.6926 (tm-30) cc_final: 0.6682 (tt0) REVERT: K 150 GLN cc_start: 0.8511 (mp10) cc_final: 0.8199 (mp10) REVERT: K 155 LEU cc_start: 0.7769 (OUTLIER) cc_final: 0.7368 (tt) REVERT: K 157 MET cc_start: 0.7644 (ttp) cc_final: 0.7366 (ttp) REVERT: K 171 MET cc_start: 0.7516 (mmm) cc_final: 0.7156 (mmm) REVERT: K 178 LEU cc_start: 0.8508 (OUTLIER) cc_final: 0.8257 (mt) REVERT: K 210 LEU cc_start: 0.8675 (OUTLIER) cc_final: 0.8335 (tt) REVERT: K 285 LYS cc_start: 0.8110 (tptt) cc_final: 0.7882 (tptm) REVERT: L 16 PHE cc_start: 0.7847 (t80) cc_final: 0.7408 (t80) REVERT: L 29 MET cc_start: 0.7742 (mtp) cc_final: 0.6129 (mtp) REVERT: L 33 ARG cc_start: 0.6851 (ttp-110) cc_final: 0.6419 (ttp-110) REVERT: L 60 LYS cc_start: 0.8698 (mmmt) cc_final: 0.8266 (mmmt) REVERT: L 62 TYR cc_start: 0.7728 (t80) cc_final: 0.6921 (t80) REVERT: L 64 ASN cc_start: 0.8091 (t0) cc_final: 0.7797 (t0) REVERT: L 89 LYS cc_start: 0.7166 (mmmt) cc_final: 0.6924 (mmmt) REVERT: L 118 ARG cc_start: 0.7393 (OUTLIER) cc_final: 0.6851 (mtm180) REVERT: L 131 ILE cc_start: 0.7549 (OUTLIER) cc_final: 0.7083 (pt) REVERT: L 135 GLU cc_start: 0.6119 (mm-30) cc_final: 0.5777 (mm-30) REVERT: L 146 ARG cc_start: 0.7705 (ptm-80) cc_final: 0.7292 (ptm-80) REVERT: L 155 LEU cc_start: 0.7865 (OUTLIER) cc_final: 0.7642 (mt) REVERT: L 156 LYS cc_start: 0.7791 (ttpp) cc_final: 0.7353 (ttmm) REVERT: L 168 ILE cc_start: 0.8265 (mm) cc_final: 0.8008 (mt) REVERT: L 175 LYS cc_start: 0.8047 (ptmt) cc_final: 0.7617 (ptpp) REVERT: L 183 GLN cc_start: 0.7947 (OUTLIER) cc_final: 0.7544 (mp10) REVERT: L 212 TYR cc_start: 0.7487 (m-10) cc_final: 0.7278 (m-80) REVERT: L 235 TYR cc_start: 0.7127 (t80) cc_final: 0.6459 (t80) REVERT: L 241 ASN cc_start: 0.8292 (t0) cc_final: 0.7596 (t0) REVERT: L 242 MET cc_start: 0.8121 (tpp) cc_final: 0.7859 (tpp) REVERT: L 245 LEU cc_start: 0.8153 (tt) cc_final: 0.7950 (pp) REVERT: L 280 LYS cc_start: 0.8614 (mmtm) cc_final: 0.8400 (mmmm) REVERT: M 26 LEU cc_start: 0.8229 (tp) cc_final: 0.7935 (tp) REVERT: M 28 TYR cc_start: 0.7543 (m-10) cc_final: 0.6598 (m-10) REVERT: M 29 MET cc_start: 0.6759 (mtp) cc_final: 0.6514 (mtp) REVERT: M 55 LYS cc_start: 0.8094 (mtmt) cc_final: 0.7786 (mttp) REVERT: M 60 LYS cc_start: 0.8596 (mmmt) cc_final: 0.7911 (mttm) REVERT: M 61 LYS cc_start: 0.8179 (tppt) cc_final: 0.7748 (tppt) REVERT: M 84 LEU cc_start: 0.7837 (mt) cc_final: 0.7397 (mt) REVERT: M 92 ASP cc_start: 0.8216 (t0) cc_final: 0.7896 (t0) REVERT: M 95 ARG cc_start: 0.8033 (ptt180) cc_final: 0.7439 (ttp-110) REVERT: M 100 GLU cc_start: 0.8127 (tm-30) cc_final: 0.7584 (pp20) REVERT: M 101 MET cc_start: 0.6337 (ppp) cc_final: 0.5672 (ppp) REVERT: M 114 ARG cc_start: 0.7758 (tpt170) cc_final: 0.7520 (tpt170) REVERT: M 136 PHE cc_start: 0.7498 (t80) cc_final: 0.6980 (t80) REVERT: M 149 THR cc_start: 0.7927 (t) cc_final: 0.7566 (t) REVERT: M 153 ASN cc_start: 0.6819 (m-40) cc_final: 0.5704 (m-40) REVERT: M 154 TRP cc_start: 0.7612 (t60) cc_final: 0.7269 (t60) REVERT: M 155 LEU cc_start: 0.8111 (OUTLIER) cc_final: 0.7858 (mt) REVERT: M 171 MET cc_start: 0.7148 (mmm) cc_final: 0.6646 (tmm) REVERT: M 176 VAL cc_start: 0.8448 (m) cc_final: 0.7935 (t) REVERT: M 178 LEU cc_start: 0.8418 (OUTLIER) cc_final: 0.8203 (mp) REVERT: M 206 PHE cc_start: 0.7499 (t80) cc_final: 0.7249 (t80) REVERT: M 208 THR cc_start: 0.7523 (OUTLIER) cc_final: 0.5933 (t) REVERT: M 209 PHE cc_start: 0.7979 (t80) cc_final: 0.7771 (t80) REVERT: M 211 GLU cc_start: 0.7852 (OUTLIER) cc_final: 0.6376 (pp20) REVERT: M 212 TYR cc_start: 0.6946 (m-10) cc_final: 0.6323 (m-80) REVERT: M 215 LYS cc_start: 0.8417 (OUTLIER) cc_final: 0.8143 (pttt) REVERT: M 220 GLU cc_start: 0.6319 (OUTLIER) cc_final: 0.5958 (pm20) REVERT: M 232 LYS cc_start: 0.8022 (tttp) cc_final: 0.7793 (tttp) REVERT: M 235 TYR cc_start: 0.6927 (t80) cc_final: 0.6429 (t80) REVERT: M 241 ASN cc_start: 0.7284 (t0) cc_final: 0.6943 (t0) REVERT: M 245 LEU cc_start: 0.8237 (tt) cc_final: 0.7727 (pp) REVERT: M 248 LEU cc_start: 0.8617 (OUTLIER) cc_final: 0.7870 (tp) REVERT: M 255 GLU cc_start: 0.6806 (mt-10) cc_final: 0.6271 (mt-10) REVERT: M 271 PHE cc_start: 0.7218 (t80) cc_final: 0.6607 (t80) REVERT: M 275 LEU cc_start: 0.8779 (OUTLIER) cc_final: 0.8301 (mt) REVERT: M 280 LYS cc_start: 0.7989 (OUTLIER) cc_final: 0.7685 (mmtm) REVERT: M 285 LYS cc_start: 0.8814 (OUTLIER) cc_final: 0.8351 (mptt) REVERT: N 29 MET cc_start: 0.7774 (mtp) cc_final: 0.7503 (mtp) REVERT: N 41 GLU cc_start: 0.5821 (OUTLIER) cc_final: 0.5592 (tp30) REVERT: N 45 MET cc_start: 0.7278 (mmp) cc_final: 0.6609 (mmp) REVERT: N 60 LYS cc_start: 0.7556 (mmmt) cc_final: 0.7318 (mmmt) REVERT: N 134 ASP cc_start: 0.5155 (OUTLIER) cc_final: 0.4714 (m-30) REVERT: N 212 TYR cc_start: 0.8059 (m-10) cc_final: 0.7800 (m-80) REVERT: N 213 LEU cc_start: 0.8750 (tt) cc_final: 0.8413 (tt) REVERT: N 237 PHE cc_start: 0.6200 (t80) cc_final: 0.5667 (t80) REVERT: N 242 MET cc_start: 0.6494 (tmm) cc_final: 0.6076 (tmm) REVERT: N 243 ARG cc_start: 0.7749 (mtp85) cc_final: 0.7324 (mmm-85) REVERT: N 271 PHE cc_start: 0.7280 (t80) cc_final: 0.6875 (t80) REVERT: N 275 LEU cc_start: 0.8049 (OUTLIER) cc_final: 0.7403 (mp) outliers start: 345 outliers final: 176 residues processed: 1535 average time/residue: 0.2592 time to fit residues: 617.2497 Evaluate side-chains 1540 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 241 poor density : 1299 time to evaluate : 1.399 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 57 THR Chi-restraints excluded: chain A residue 100 GLU 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 189 SER Chi-restraints excluded: chain A residue 208 THR Chi-restraints excluded: chain A residue 211 GLU Chi-restraints excluded: chain A residue 234 LEU Chi-restraints excluded: chain A residue 262 GLU Chi-restraints excluded: chain A residue 265 THR 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 81 HIS Chi-restraints excluded: chain B residue 96 GLU Chi-restraints excluded: chain B residue 105 LEU Chi-restraints excluded: chain B residue 129 LYS Chi-restraints excluded: chain B residue 140 VAL Chi-restraints excluded: chain B residue 147 VAL Chi-restraints excluded: chain B residue 189 SER 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 31 ARG Chi-restraints excluded: chain C residue 38 LEU Chi-restraints excluded: chain C residue 59 ILE 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 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 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 269 PHE 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 29 MET Chi-restraints excluded: chain D residue 39 GLU Chi-restraints excluded: chain D residue 41 GLU Chi-restraints excluded: chain D residue 51 SER 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 208 THR Chi-restraints excluded: chain D residue 228 GLU 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 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 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 114 ARG Chi-restraints excluded: chain E residue 116 THR 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 140 VAL Chi-restraints excluded: chain E residue 148 LEU Chi-restraints excluded: chain E residue 178 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 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 258 ASP Chi-restraints excluded: chain E residue 262 GLU Chi-restraints excluded: chain E residue 265 THR Chi-restraints excluded: chain E residue 275 LEU Chi-restraints excluded: chain E residue 289 GLU Chi-restraints excluded: chain E residue 311 TYR 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 59 ILE Chi-restraints excluded: chain F residue 105 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 189 SER Chi-restraints excluded: chain F residue 208 THR Chi-restraints excluded: chain F residue 261 HIS Chi-restraints excluded: chain F residue 262 GLU Chi-restraints excluded: chain F residue 265 THR Chi-restraints excluded: chain G residue 11 ARG 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 105 LEU Chi-restraints excluded: chain G residue 116 THR Chi-restraints excluded: chain G residue 121 GLU Chi-restraints excluded: chain G residue 123 ILE 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 233 LYS 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 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 117 LYS Chi-restraints excluded: chain H residue 119 LEU Chi-restraints excluded: chain H residue 147 VAL 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 289 GLU 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 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 178 LEU Chi-restraints excluded: chain I residue 255 GLU Chi-restraints excluded: chain I residue 262 GLU Chi-restraints excluded: chain I residue 299 LEU 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 116 THR Chi-restraints excluded: chain J residue 122 LEU Chi-restraints excluded: chain J residue 131 ILE 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 211 GLU Chi-restraints excluded: chain J residue 213 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 289 GLU Chi-restraints excluded: chain K residue 11 ARG Chi-restraints excluded: chain K residue 19 THR Chi-restraints excluded: chain K residue 39 GLU Chi-restraints excluded: chain K residue 59 ILE 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 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 210 LEU Chi-restraints excluded: chain K residue 275 LEU Chi-restraints excluded: chain K residue 310 ASP 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 123 ILE Chi-restraints excluded: chain L residue 131 ILE Chi-restraints excluded: chain L residue 143 ARG Chi-restraints excluded: chain L residue 147 VAL Chi-restraints excluded: chain L residue 155 LEU Chi-restraints excluded: chain L residue 183 GLN Chi-restraints excluded: chain L residue 213 LEU Chi-restraints excluded: chain L residue 228 GLU 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 295 THR Chi-restraints excluded: chain M residue 59 ILE Chi-restraints excluded: chain M residue 79 VAL 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 131 ILE Chi-restraints excluded: chain M residue 155 LEU Chi-restraints excluded: chain M residue 173 TYR Chi-restraints excluded: chain M residue 178 LEU Chi-restraints excluded: chain M residue 184 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 220 GLU 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 280 LYS Chi-restraints excluded: chain M residue 285 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 100 GLU Chi-restraints excluded: chain N residue 105 LEU Chi-restraints excluded: chain N residue 134 ASP Chi-restraints excluded: chain N residue 147 VAL Chi-restraints excluded: chain N residue 185 HIS 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 Chi-restraints excluded: chain N residue 275 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 440 random chunks: chunk 411 optimal weight: 0.0870 chunk 50 optimal weight: 4.9990 chunk 341 optimal weight: 8.9990 chunk 75 optimal weight: 5.9990 chunk 424 optimal weight: 0.8980 chunk 108 optimal weight: 0.7980 chunk 349 optimal weight: 1.9990 chunk 232 optimal weight: 0.5980 chunk 181 optimal weight: 5.9990 chunk 220 optimal weight: 10.0000 chunk 269 optimal weight: 4.9990 overall best weight: 0.8760 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 81 HIS C 183 GLN C 222 GLN D 81 HIS ** D 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 239 GLN E 183 GLN ** E 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 261 HIS ** F 81 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 153 ASN F 200 GLN F 261 HIS ** 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 ** both conformations clash, **PLEASE CHECK MANUALLY** I 185 HIS J 87 ASN J 160 ASN ** J 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 179 GLN ** K 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 81 HIS ** L 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 183 GLN ** L 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 286 ASN M 181 ASN ** M 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 181 ASN ** N 200 GLN ** 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 = 0.4361 r_free = 0.4361 target = 0.172439 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3944 r_free = 0.3944 target = 0.140206 restraints weight = 71576.429| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 46)----------------| | r_work = 0.4006 r_free = 0.4006 target = 0.144929 restraints weight = 38977.462| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.4046 r_free = 0.4046 target = 0.148055 restraints weight = 24825.122| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 41)----------------| | r_work = 0.4073 r_free = 0.4073 target = 0.150225 restraints weight = 17758.788| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 28)----------------| | r_work = 0.4090 r_free = 0.4090 target = 0.151554 restraints weight = 13888.033| |-----------------------------------------------------------------------------| r_work (final): 0.4084 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6558 moved from start: 0.3957 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.069 37270 Z= 0.166 Angle : 0.822 14.249 50798 Z= 0.413 Chirality : 0.048 0.302 5678 Planarity : 0.005 0.090 6232 Dihedral : 17.457 107.186 5866 Min Nonbonded Distance : 2.452 Molprobity Statistics. All-atom Clashscore : 14.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.67 % Favored : 92.33 % Rotamer: Outliers : 8.32 % Allowed : 29.74 % Favored : 61.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.29 % 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: -2.15 (0.12), residues: 4326 helix: -0.63 (0.10), residues: 2268 sheet: -1.75 (0.27), residues: 476 loop : -2.39 (0.14), residues: 1582 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG M 33 TYR 0.047 0.002 TYR H 212 PHE 0.024 0.002 PHE B 269 TRP 0.016 0.001 TRP B 308 HIS 0.009 0.001 HIS B 81 Details of bonding type rmsd/Z covalent geometry : bond 0.00370 / 0.17 (37268) covalent geometry : angle 0.82242 / 0.41 (50798) hydrogen bonds : bond 0.03884 / 2.60 ( 1481) hydrogen bonds : angle 4.40746 / 3.10 ( 4320) Misc. bond : bond 0.00109 / 0.05 ( 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 1650 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 312 poor density : 1338 time to evaluate : 1.371 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: A 31 ARG cc_start: 0.7778 (OUTLIER) cc_final: 0.7493 (ttp80) REVERT: A 34 ASP cc_start: 0.6916 (m-30) cc_final: 0.6670 (m-30) REVERT: A 62 TYR cc_start: 0.7348 (t80) cc_final: 0.7082 (t80) REVERT: A 89 LYS cc_start: 0.8144 (mmmt) cc_final: 0.7730 (mmmt) REVERT: A 100 GLU cc_start: 0.7953 (OUTLIER) cc_final: 0.7135 (tt0) REVERT: A 117 LYS cc_start: 0.8415 (tmtt) cc_final: 0.8123 (tmtt) REVERT: A 136 PHE cc_start: 0.6767 (t80) cc_final: 0.6379 (m-80) REVERT: A 141 GLU cc_start: 0.5952 (tp30) cc_final: 0.5642 (tp30) REVERT: A 153 ASN cc_start: 0.8745 (m110) cc_final: 0.8508 (m110) REVERT: A 157 MET cc_start: 0.8091 (ttp) cc_final: 0.7807 (ttp) REVERT: A 183 GLN cc_start: 0.7301 (mt0) cc_final: 0.7075 (tm-30) REVERT: A 185 HIS cc_start: 0.7367 (t70) cc_final: 0.6997 (t-170) REVERT: A 212 TYR cc_start: 0.7593 (m-10) cc_final: 0.7304 (m-10) REVERT: A 234 LEU cc_start: 0.7191 (OUTLIER) cc_final: 0.6950 (mt) REVERT: A 241 ASN cc_start: 0.7104 (t0) cc_final: 0.6856 (t0) REVERT: B 11 ARG cc_start: 0.7510 (OUTLIER) cc_final: 0.6803 (tmt170) REVERT: B 13 LYS cc_start: 0.8681 (tptt) cc_final: 0.8414 (tptt) REVERT: B 17 VAL cc_start: 0.7190 (m) cc_final: 0.6878 (p) REVERT: B 24 LYS cc_start: 0.8255 (tttt) cc_final: 0.7940 (ttpt) REVERT: B 28 TYR cc_start: 0.8034 (m-10) cc_final: 0.7555 (m-10) REVERT: B 31 ARG cc_start: 0.7712 (ttt90) cc_final: 0.7288 (ttt90) REVERT: B 80 LEU cc_start: 0.8719 (mp) cc_final: 0.7740 (tt) REVERT: B 92 ASP cc_start: 0.7793 (t0) cc_final: 0.7457 (t0) REVERT: B 110 THR cc_start: 0.8763 (p) cc_final: 0.8434 (p) REVERT: B 123 ILE cc_start: 0.8853 (OUTLIER) cc_final: 0.8555 (tp) REVERT: B 129 LYS cc_start: 0.8232 (ttpp) cc_final: 0.7988 (ttpp) REVERT: B 131 ILE cc_start: 0.8640 (tp) cc_final: 0.8402 (tp) REVERT: B 135 GLU cc_start: 0.6738 (mm-30) cc_final: 0.6203 (mm-30) REVERT: B 142 GLU cc_start: 0.7701 (mt-10) cc_final: 0.7483 (tt0) REVERT: B 151 VAL cc_start: 0.8541 (m) cc_final: 0.8171 (p) REVERT: B 157 MET cc_start: 0.7393 (ttp) cc_final: 0.6863 (ttp) REVERT: B 161 LYS cc_start: 0.7885 (mtmm) cc_final: 0.7085 (mtmm) REVERT: B 168 ILE cc_start: 0.7848 (mm) cc_final: 0.7564 (mt) REVERT: B 171 MET cc_start: 0.6833 (mmm) cc_final: 0.6518 (mmm) REVERT: B 181 ASN cc_start: 0.8003 (t0) cc_final: 0.7048 (t0) REVERT: B 185 HIS cc_start: 0.7523 (t70) cc_final: 0.6647 (t70) REVERT: B 210 LEU cc_start: 0.7784 (mt) cc_final: 0.7347 (mt) REVERT: B 248 LEU cc_start: 0.7266 (OUTLIER) cc_final: 0.6891 (tp) REVERT: B 258 ASP cc_start: 0.6620 (OUTLIER) cc_final: 0.6193 (m-30) REVERT: B 308 TRP cc_start: 0.6074 (m100) cc_final: 0.5701 (m100) REVERT: C 8 ARG cc_start: 0.7775 (mtm180) cc_final: 0.7371 (mtp85) REVERT: C 29 MET cc_start: 0.7303 (mtp) cc_final: 0.6989 (mtp) REVERT: C 41 GLU cc_start: 0.7122 (OUTLIER) cc_final: 0.6813 (tt0) REVERT: C 44 CYS cc_start: 0.7552 (m) cc_final: 0.7156 (m) REVERT: C 61 LYS cc_start: 0.8442 (tppt) cc_final: 0.7986 (tppt) REVERT: C 98 LEU cc_start: 0.8260 (tp) cc_final: 0.7959 (tp) REVERT: C 101 MET cc_start: 0.7192 (ppp) cc_final: 0.6821 (ppp) REVERT: C 111 ASP cc_start: 0.6400 (m-30) cc_final: 0.5621 (m-30) REVERT: C 114 ARG cc_start: 0.7293 (ptp-170) cc_final: 0.6744 (ptp-170) REVERT: C 117 LYS cc_start: 0.8546 (tmtt) cc_final: 0.8298 (tmtt) REVERT: C 122 LEU cc_start: 0.8530 (OUTLIER) cc_final: 0.8146 (mt) REVERT: C 134 ASP cc_start: 0.6822 (m-30) cc_final: 0.6410 (m-30) REVERT: C 135 GLU cc_start: 0.7109 (mm-30) cc_final: 0.6602 (mm-30) REVERT: C 137 GLN cc_start: 0.8106 (pm20) cc_final: 0.7246 (pm20) REVERT: C 153 ASN cc_start: 0.8434 (m-40) cc_final: 0.8155 (m110) REVERT: C 156 LYS cc_start: 0.8199 (ttpp) cc_final: 0.7917 (ttpp) REVERT: C 183 GLN cc_start: 0.7756 (OUTLIER) cc_final: 0.7501 (mp-120) REVERT: C 194 LEU cc_start: 0.8289 (OUTLIER) cc_final: 0.7904 (tt) REVERT: C 199 TYR cc_start: 0.4486 (p90) cc_final: 0.4174 (p90) REVERT: C 211 GLU cc_start: 0.7237 (OUTLIER) cc_final: 0.6895 (pp20) REVERT: C 241 ASN cc_start: 0.7374 (t0) cc_final: 0.7048 (t0) REVERT: C 251 GLN cc_start: 0.8271 (mm-40) cc_final: 0.7776 (mm110) REVERT: C 275 LEU cc_start: 0.7226 (OUTLIER) cc_final: 0.6674 (mt) REVERT: C 279 ASP cc_start: 0.6421 (p0) cc_final: 0.4332 (t0) REVERT: C 285 LYS cc_start: 0.7074 (OUTLIER) cc_final: 0.6856 (tptt) REVERT: D 8 ARG cc_start: 0.7940 (ptp-110) cc_final: 0.7426 (ptp-110) REVERT: D 29 MET cc_start: 0.7064 (OUTLIER) cc_final: 0.6648 (mmp) REVERT: D 33 ARG cc_start: 0.7845 (ttp-110) cc_final: 0.7596 (ttp-110) REVERT: D 36 SER cc_start: 0.8614 (m) cc_final: 0.7853 (p) REVERT: D 37 ASP cc_start: 0.7273 (p0) cc_final: 0.6223 (p0) REVERT: D 39 GLU cc_start: 0.6464 (OUTLIER) cc_final: 0.6066 (mp0) REVERT: D 60 LYS cc_start: 0.8109 (mmmt) cc_final: 0.7792 (mmtp) REVERT: D 61 LYS cc_start: 0.8433 (tppt) cc_final: 0.7706 (tppt) REVERT: D 64 ASN cc_start: 0.8644 (OUTLIER) cc_final: 0.8341 (t0) REVERT: D 87 ASN cc_start: 0.8422 (m110) cc_final: 0.7891 (m110) REVERT: D 96 GLU cc_start: 0.7900 (pp20) cc_final: 0.7276 (tm-30) REVERT: D 114 ARG cc_start: 0.7555 (ptp-170) cc_final: 0.7098 (ptp-170) REVERT: D 150 GLN cc_start: 0.8128 (mp10) cc_final: 0.7913 (mp10) REVERT: D 157 MET cc_start: 0.7574 (ttp) cc_final: 0.7330 (tmm) REVERT: D 173 TYR cc_start: 0.8073 (p90) cc_final: 0.7605 (p90) REVERT: D 191 GLN cc_start: 0.7543 (mp10) cc_final: 0.6866 (mp10) REVERT: D 211 GLU cc_start: 0.7453 (pp20) cc_final: 0.7122 (pp20) REVERT: D 212 TYR cc_start: 0.7351 (m-10) cc_final: 0.7098 (m-10) REVERT: D 225 LEU cc_start: 0.6970 (OUTLIER) cc_final: 0.6561 (tp) REVERT: D 237 PHE cc_start: 0.7094 (t80) cc_final: 0.6841 (t80) REVERT: D 258 ASP cc_start: 0.6871 (OUTLIER) cc_final: 0.6460 (m-30) REVERT: D 261 HIS cc_start: 0.6151 (m90) cc_final: 0.5683 (m-70) REVERT: D 265 THR cc_start: 0.6638 (OUTLIER) cc_final: 0.6181 (p) REVERT: D 271 PHE cc_start: 0.7877 (t80) cc_final: 0.7610 (t80) REVERT: D 275 LEU cc_start: 0.7732 (OUTLIER) cc_final: 0.7475 (tt) REVERT: D 279 ASP cc_start: 0.5725 (t0) cc_final: 0.5458 (t0) REVERT: D 296 GLU cc_start: 0.7001 (OUTLIER) cc_final: 0.6641 (tm-30) REVERT: D 308 TRP cc_start: 0.7597 (m100) cc_final: 0.7034 (m100) REVERT: E 24 LYS cc_start: 0.8162 (tmtt) cc_final: 0.7947 (tttp) REVERT: E 31 ARG cc_start: 0.8337 (ttt90) cc_final: 0.8022 (mtp85) REVERT: E 41 GLU cc_start: 0.7269 (OUTLIER) cc_final: 0.6826 (tp30) REVERT: E 60 LYS cc_start: 0.8342 (mttm) cc_final: 0.7940 (mmtm) REVERT: E 61 LYS cc_start: 0.8213 (tppt) cc_final: 0.7757 (tppt) REVERT: E 83 GLU cc_start: 0.6708 (pm20) cc_final: 0.6366 (pm20) REVERT: E 118 ARG cc_start: 0.7722 (ttm170) cc_final: 0.7161 (mtp85) REVERT: E 129 LYS cc_start: 0.8301 (mmtt) cc_final: 0.8088 (mmtt) REVERT: E 141 GLU cc_start: 0.6885 (tm-30) cc_final: 0.6668 (tm-30) REVERT: E 146 ARG cc_start: 0.7495 (ptm160) cc_final: 0.6958 (ttt90) REVERT: E 149 THR cc_start: 0.6825 (p) cc_final: 0.6595 (p) REVERT: E 156 LYS cc_start: 0.8266 (ttpp) cc_final: 0.7726 (ttpp) REVERT: E 161 LYS cc_start: 0.8290 (mtmm) cc_final: 0.8065 (mtmm) REVERT: E 175 LYS cc_start: 0.8422 (ptmt) cc_final: 0.7921 (ttpp) REVERT: E 176 VAL cc_start: 0.8276 (m) cc_final: 0.7838 (p) REVERT: E 187 ARG cc_start: 0.7013 (mtt-85) cc_final: 0.6683 (mtt180) REVERT: E 191 GLN cc_start: 0.7003 (mt0) cc_final: 0.6620 (mt0) REVERT: E 210 LEU cc_start: 0.8386 (mt) cc_final: 0.7790 (mt) REVERT: E 211 GLU cc_start: 0.7589 (OUTLIER) cc_final: 0.6761 (pp20) REVERT: E 212 TYR cc_start: 0.7532 (m-10) cc_final: 0.6830 (m-80) REVERT: E 217 LEU cc_start: 0.8022 (OUTLIER) cc_final: 0.7671 (mp) REVERT: E 233 LYS cc_start: 0.7450 (OUTLIER) cc_final: 0.7078 (pttm) REVERT: E 251 GLN cc_start: 0.8846 (mm-40) cc_final: 0.8523 (mm-40) REVERT: E 255 GLU cc_start: 0.7349 (mt-10) cc_final: 0.6852 (tt0) REVERT: E 276 THR cc_start: 0.8035 (t) cc_final: 0.7613 (m) REVERT: E 277 SER cc_start: 0.7988 (p) cc_final: 0.7673 (p) REVERT: E 282 ASN cc_start: 0.7380 (p0) cc_final: 0.6970 (p0) REVERT: F 11 ARG cc_start: 0.7174 (OUTLIER) cc_final: 0.6512 (tmt-80) REVERT: F 13 LYS cc_start: 0.8820 (tptt) cc_final: 0.8382 (tptm) REVERT: F 23 ARG cc_start: 0.8076 (mtm110) cc_final: 0.7477 (mtt90) REVERT: F 26 LEU cc_start: 0.7644 (mt) cc_final: 0.7335 (pp) REVERT: F 29 MET cc_start: 0.7129 (mtp) cc_final: 0.6652 (mtp) REVERT: F 39 GLU cc_start: 0.6691 (mp0) cc_final: 0.6328 (mp0) REVERT: F 40 SER cc_start: 0.7974 (m) cc_final: 0.7675 (p) REVERT: F 45 MET cc_start: 0.7470 (ttp) cc_final: 0.7135 (ptp) REVERT: F 89 LYS cc_start: 0.7446 (mmmt) cc_final: 0.7144 (mmmt) REVERT: F 96 GLU cc_start: 0.7663 (pp20) cc_final: 0.7366 (pp20) REVERT: F 109 GLU cc_start: 0.7941 (pm20) cc_final: 0.7551 (mp0) REVERT: F 146 ARG cc_start: 0.7004 (ptm160) cc_final: 0.6610 (ptm160) REVERT: F 150 GLN cc_start: 0.7264 (mm-40) cc_final: 0.6567 (mm110) REVERT: F 153 ASN cc_start: 0.8153 (m110) cc_final: 0.7712 (m110) REVERT: F 155 LEU cc_start: 0.8653 (OUTLIER) cc_final: 0.8303 (mt) REVERT: F 156 LYS cc_start: 0.8306 (ttpp) cc_final: 0.7593 (tttp) REVERT: F 157 MET cc_start: 0.8169 (ttp) cc_final: 0.7866 (ttp) REVERT: F 160 ASN cc_start: 0.8211 (m-40) cc_final: 0.7892 (m-40) REVERT: F 165 PRO cc_start: 0.8684 (Cg_endo) cc_final: 0.8427 (Cg_exo) REVERT: F 171 MET cc_start: 0.7039 (mmm) cc_final: 0.6432 (mmm) REVERT: F 175 LYS cc_start: 0.8124 (ptmt) cc_final: 0.7217 (ptmt) REVERT: F 179 GLN cc_start: 0.8226 (mt0) cc_final: 0.7468 (mt0) REVERT: F 191 GLN cc_start: 0.6290 (mp10) cc_final: 0.5741 (mp10) REVERT: F 211 GLU cc_start: 0.6941 (pp20) cc_final: 0.6669 (tm-30) REVERT: F 225 LEU cc_start: 0.6914 (OUTLIER) cc_final: 0.6666 (pt) REVERT: F 237 PHE cc_start: 0.7504 (t80) cc_final: 0.6877 (t80) REVERT: F 255 GLU cc_start: 0.8076 (tt0) cc_final: 0.7664 (tt0) REVERT: F 269 PHE cc_start: 0.6999 (t80) cc_final: 0.6655 (t80) REVERT: F 271 PHE cc_start: 0.7633 (t80) cc_final: 0.7248 (t80) REVERT: F 308 TRP cc_start: 0.7394 (m100) cc_final: 0.7155 (m-10) REVERT: G 23 ARG cc_start: 0.8057 (mtm110) cc_final: 0.7601 (mtm110) REVERT: G 29 MET cc_start: 0.6791 (mtp) cc_final: 0.6319 (mtp) REVERT: G 60 LYS cc_start: 0.8152 (mmmt) cc_final: 0.7472 (tptp) REVERT: G 61 LYS cc_start: 0.8220 (tppt) cc_final: 0.7249 (tppt) REVERT: G 121 GLU cc_start: 0.5779 (OUTLIER) cc_final: 0.5292 (pp20) REVERT: G 141 GLU cc_start: 0.6743 (tp30) cc_final: 0.6394 (tp30) REVERT: G 157 MET cc_start: 0.7768 (ttp) cc_final: 0.6987 (ttp) REVERT: G 161 LYS cc_start: 0.7622 (mtmm) cc_final: 0.7271 (mtmm) REVERT: G 171 MET cc_start: 0.7171 (mmm) cc_final: 0.6769 (tmm) REVERT: G 206 PHE cc_start: 0.6739 (p90) cc_final: 0.6449 (p90) REVERT: G 210 LEU cc_start: 0.8118 (mt) cc_final: 0.6565 (tt) REVERT: G 211 GLU cc_start: 0.8247 (tm-30) cc_final: 0.7793 (pp20) REVERT: G 214 ASP cc_start: 0.7586 (m-30) cc_final: 0.7112 (m-30) REVERT: G 263 THR cc_start: 0.7006 (t) cc_final: 0.6730 (m) REVERT: G 274 LYS cc_start: 0.8011 (mttt) cc_final: 0.7526 (mtmt) REVERT: G 275 LEU cc_start: 0.7663 (OUTLIER) cc_final: 0.6946 (mp) REVERT: G 285 LYS cc_start: 0.8873 (OUTLIER) cc_final: 0.8669 (tptt) REVERT: H 60 LYS cc_start: 0.8669 (mmmt) cc_final: 0.7851 (mmmm) REVERT: H 79 VAL cc_start: 0.7391 (m) cc_final: 0.7053 (t) REVERT: H 101 MET cc_start: 0.4693 (ppp) cc_final: 0.4311 (ppp) REVERT: H 107 LEU cc_start: 0.6244 (OUTLIER) cc_final: 0.5692 (tt) REVERT: H 117 LYS cc_start: 0.8446 (tmtt) cc_final: 0.7986 (tmtt) REVERT: H 118 ARG cc_start: 0.7905 (ttm170) cc_final: 0.7273 (ttm170) REVERT: H 121 GLU cc_start: 0.6390 (pp20) cc_final: 0.5908 (pp20) REVERT: H 153 ASN cc_start: 0.8278 (m-40) cc_final: 0.7893 (m-40) REVERT: H 155 LEU cc_start: 0.8177 (OUTLIER) cc_final: 0.7915 (mp) REVERT: H 248 LEU cc_start: 0.7111 (OUTLIER) cc_final: 0.6595 (mp) REVERT: I 11 ARG cc_start: 0.7393 (OUTLIER) cc_final: 0.6803 (ttp80) REVERT: I 28 TYR cc_start: 0.8125 (m-10) cc_final: 0.7691 (m-10) REVERT: I 55 LYS cc_start: 0.7895 (mtmm) cc_final: 0.7514 (mttp) REVERT: I 61 LYS cc_start: 0.8187 (tppt) cc_final: 0.7655 (tppt) REVERT: I 95 ARG cc_start: 0.7935 (ttp-110) cc_final: 0.6799 (ptm160) REVERT: I 100 GLU cc_start: 0.7453 (OUTLIER) cc_final: 0.6961 (tm-30) REVERT: I 101 MET cc_start: 0.6604 (ppp) cc_final: 0.5836 (ppp) REVERT: I 112 LEU cc_start: 0.7572 (tp) cc_final: 0.7274 (tp) REVERT: I 122 LEU cc_start: 0.7122 (OUTLIER) cc_final: 0.6742 (tt) REVERT: I 132 ILE cc_start: 0.7595 (mm) cc_final: 0.7109 (tp) REVERT: I 135 GLU cc_start: 0.4932 (mm-30) cc_final: 0.4590 (mm-30) REVERT: I 153 ASN cc_start: 0.7987 (m-40) cc_final: 0.7773 (m-40) REVERT: I 156 LYS cc_start: 0.8584 (ttpp) cc_final: 0.8224 (ttpp) REVERT: I 161 LYS cc_start: 0.8314 (mtmm) cc_final: 0.7851 (ttmm) REVERT: I 169 PHE cc_start: 0.6648 (m-80) cc_final: 0.6244 (m-80) REVERT: I 171 MET cc_start: 0.7381 (mmm) cc_final: 0.7106 (mmm) REVERT: I 208 THR cc_start: 0.6297 (OUTLIER) cc_final: 0.5355 (p) REVERT: I 247 ASN cc_start: 0.7584 (t0) cc_final: 0.7324 (t0) REVERT: I 258 ASP cc_start: 0.6489 (OUTLIER) cc_final: 0.6213 (m-30) REVERT: I 271 PHE cc_start: 0.7529 (t80) cc_final: 0.6790 (t80) REVERT: I 280 LYS cc_start: 0.8479 (mmtm) cc_final: 0.8069 (mmtm) REVERT: J 5 ARG cc_start: 0.6962 (ttt180) cc_final: 0.6647 (ptm-80) REVERT: J 29 MET cc_start: 0.7391 (mtp) cc_final: 0.6849 (mtp) REVERT: J 55 LYS cc_start: 0.7882 (mttp) cc_final: 0.7565 (mtmm) REVERT: J 60 LYS cc_start: 0.8151 (mmmt) cc_final: 0.7731 (mmmm) REVERT: J 83 GLU cc_start: 0.6231 (pm20) cc_final: 0.5926 (pm20) REVERT: J 84 LEU cc_start: 0.8280 (mt) cc_final: 0.7666 (mt) REVERT: J 89 LYS cc_start: 0.8393 (mmmt) cc_final: 0.7857 (ttmm) REVERT: J 96 GLU cc_start: 0.7056 (tt0) cc_final: 0.6587 (tt0) REVERT: J 100 GLU cc_start: 0.7383 (OUTLIER) cc_final: 0.7117 (tp30) REVERT: J 117 LYS cc_start: 0.8529 (tmtt) cc_final: 0.8035 (tmtt) REVERT: J 118 ARG cc_start: 0.7713 (ttm170) cc_final: 0.7024 (ttm170) REVERT: J 121 GLU cc_start: 0.7796 (pp20) cc_final: 0.7484 (pp20) REVERT: J 122 LEU cc_start: 0.8612 (OUTLIER) cc_final: 0.8322 (mp) REVERT: J 151 VAL cc_start: 0.8843 (m) cc_final: 0.8534 (t) REVERT: J 157 MET cc_start: 0.7672 (ttp) cc_final: 0.7276 (ttp) REVERT: J 158 ILE cc_start: 0.8358 (tp) cc_final: 0.7961 (tt) REVERT: J 161 LYS cc_start: 0.8554 (mtmm) cc_final: 0.7863 (mtmm) REVERT: J 175 LYS cc_start: 0.8270 (ptmt) cc_final: 0.7900 (ptmt) REVERT: J 181 ASN cc_start: 0.8411 (t0) cc_final: 0.7893 (t0) REVERT: J 184 LEU cc_start: 0.8314 (mt) cc_final: 0.7662 (mm) REVERT: J 193 GLU cc_start: 0.6865 (tp30) cc_final: 0.6630 (tp30) REVERT: J 217 LEU cc_start: 0.7883 (OUTLIER) cc_final: 0.7637 (mt) REVERT: J 232 LYS cc_start: 0.8463 (mmtm) cc_final: 0.8068 (mptt) REVERT: J 255 GLU cc_start: 0.7287 (mt-10) cc_final: 0.7059 (mt-10) REVERT: J 271 PHE cc_start: 0.7274 (t80) cc_final: 0.6913 (t80) REVERT: J 274 LYS cc_start: 0.8670 (mttt) cc_final: 0.8328 (tptp) REVERT: J 312 LEU cc_start: 0.8409 (mt) cc_final: 0.8200 (mp) REVERT: K 11 ARG cc_start: 0.7118 (OUTLIER) cc_final: 0.6870 (tmm-80) REVERT: K 16 PHE cc_start: 0.7431 (t80) cc_final: 0.6998 (t80) REVERT: K 22 VAL cc_start: 0.8111 (t) cc_final: 0.7878 (p) REVERT: K 26 LEU cc_start: 0.8743 (mt) cc_final: 0.8284 (mt) REVERT: K 29 MET cc_start: 0.7083 (mtp) cc_final: 0.6305 (mtp) REVERT: K 60 LYS cc_start: 0.8298 (mmmt) cc_final: 0.7809 (mmmt) REVERT: K 61 LYS cc_start: 0.8435 (tppt) cc_final: 0.7955 (tppt) REVERT: K 62 TYR cc_start: 0.8357 (t80) cc_final: 0.7827 (t80) REVERT: K 86 ASP cc_start: 0.7150 (t70) cc_final: 0.6842 (t70) REVERT: K 89 LYS cc_start: 0.8371 (mmmt) cc_final: 0.8131 (mmtm) REVERT: K 96 GLU cc_start: 0.8198 (pp20) cc_final: 0.7909 (tm-30) REVERT: K 98 LEU cc_start: 0.8180 (tp) cc_final: 0.7895 (tt) REVERT: K 117 LYS cc_start: 0.8198 (tmtt) cc_final: 0.7959 (tmtt) REVERT: K 118 ARG cc_start: 0.7517 (ttm170) cc_final: 0.6591 (ttm170) REVERT: K 122 LEU cc_start: 0.9070 (OUTLIER) cc_final: 0.8688 (tt) REVERT: K 135 GLU cc_start: 0.6355 (mm-30) cc_final: 0.5584 (mm-30) REVERT: K 142 GLU cc_start: 0.7183 (mt-10) cc_final: 0.6740 (mt-10) REVERT: K 150 GLN cc_start: 0.8523 (mp10) cc_final: 0.8227 (mp10) REVERT: K 157 MET cc_start: 0.7674 (ttp) cc_final: 0.7414 (ttp) REVERT: K 171 MET cc_start: 0.7434 (mmm) cc_final: 0.7138 (mmm) REVERT: K 173 TYR cc_start: 0.8413 (p90) cc_final: 0.8107 (p90) REVERT: K 179 GLN cc_start: 0.7907 (OUTLIER) cc_final: 0.7687 (mm-40) REVERT: K 191 GLN cc_start: 0.7791 (mt0) cc_final: 0.7396 (mt0) REVERT: K 231 GLN cc_start: 0.6804 (OUTLIER) cc_final: 0.6552 (mt0) REVERT: K 237 PHE cc_start: 0.6468 (t80) cc_final: 0.6218 (t80) REVERT: K 243 ARG cc_start: 0.7617 (ttm170) cc_final: 0.7230 (ttm-80) REVERT: K 285 LYS cc_start: 0.8041 (tptt) cc_final: 0.7828 (tptm) REVERT: L 16 PHE cc_start: 0.7888 (t80) cc_final: 0.7352 (t80) REVERT: L 29 MET cc_start: 0.7751 (mtp) cc_final: 0.6284 (mtp) REVERT: L 33 ARG cc_start: 0.6746 (ttp-110) cc_final: 0.6245 (ttp-110) REVERT: L 60 LYS cc_start: 0.8660 (mmmt) cc_final: 0.8109 (mmmt) REVERT: L 62 TYR cc_start: 0.7632 (t80) cc_final: 0.6709 (t80) REVERT: L 64 ASN cc_start: 0.8101 (t0) cc_final: 0.7891 (t0) REVERT: L 65 GLN cc_start: 0.8346 (pp30) cc_final: 0.7995 (pm20) REVERT: L 89 LYS cc_start: 0.7061 (mmmt) cc_final: 0.6804 (mmmt) REVERT: L 118 ARG cc_start: 0.7380 (OUTLIER) cc_final: 0.6841 (mtm180) REVERT: L 131 ILE cc_start: 0.7480 (OUTLIER) cc_final: 0.6916 (pt) REVERT: L 146 ARG cc_start: 0.7712 (ptm-80) cc_final: 0.7483 (ptm-80) REVERT: L 156 LYS cc_start: 0.7947 (ttpp) cc_final: 0.7502 (ttmm) REVERT: L 157 MET cc_start: 0.7796 (tmm) cc_final: 0.7420 (ptm) REVERT: L 175 LYS cc_start: 0.8136 (ptmt) cc_final: 0.7671 (ptpp) REVERT: L 212 TYR cc_start: 0.7621 (m-10) cc_final: 0.7358 (m-80) REVERT: L 235 TYR cc_start: 0.7110 (t80) cc_final: 0.6458 (t80) REVERT: L 241 ASN cc_start: 0.8298 (t0) cc_final: 0.7638 (t0) REVERT: L 245 LEU cc_start: 0.8138 (tt) cc_final: 0.7927 (pp) REVERT: L 279 ASP cc_start: 0.7087 (p0) cc_final: 0.6104 (t0) REVERT: M 28 TYR cc_start: 0.7696 (m-10) cc_final: 0.6690 (m-10) REVERT: M 29 MET cc_start: 0.6782 (mtp) cc_final: 0.6321 (mtp) REVERT: M 55 LYS cc_start: 0.8105 (mtmt) cc_final: 0.7808 (mttp) REVERT: M 59 ILE cc_start: 0.8771 (tp) cc_final: 0.8115 (tp) REVERT: M 61 LYS cc_start: 0.8234 (tppt) cc_final: 0.7758 (tppt) REVERT: M 84 LEU cc_start: 0.7757 (mt) cc_final: 0.7254 (mt) REVERT: M 101 MET cc_start: 0.6467 (ppp) cc_final: 0.5865 (ppp) REVERT: M 114 ARG cc_start: 0.7759 (tpt170) cc_final: 0.7520 (tpt170) REVERT: M 118 ARG cc_start: 0.7987 (OUTLIER) cc_final: 0.7379 (ttp-170) REVERT: M 133 ILE cc_start: 0.8680 (OUTLIER) cc_final: 0.7770 (mp) REVERT: M 136 PHE cc_start: 0.7458 (t80) cc_final: 0.6918 (t80) REVERT: M 154 TRP cc_start: 0.7537 (t60) cc_final: 0.7183 (t60) REVERT: M 171 MET cc_start: 0.7230 (mmm) cc_final: 0.6987 (tmm) REVERT: M 178 LEU cc_start: 0.8476 (OUTLIER) cc_final: 0.8254 (mp) REVERT: M 206 PHE cc_start: 0.7556 (t80) cc_final: 0.7158 (t80) REVERT: M 208 THR cc_start: 0.7559 (OUTLIER) cc_final: 0.5986 (t) REVERT: M 210 LEU cc_start: 0.8509 (mt) cc_final: 0.7888 (mt) REVERT: M 212 TYR cc_start: 0.7002 (m-10) cc_final: 0.6349 (m-80) REVERT: M 215 LYS cc_start: 0.8518 (OUTLIER) cc_final: 0.8197 (pttt) REVERT: M 220 GLU cc_start: 0.6241 (OUTLIER) cc_final: 0.5879 (pm20) REVERT: M 232 LYS cc_start: 0.8027 (tttp) cc_final: 0.7784 (tttp) REVERT: M 235 TYR cc_start: 0.7016 (t80) cc_final: 0.6481 (t80) REVERT: M 241 ASN cc_start: 0.7219 (t0) cc_final: 0.6914 (t0) REVERT: M 245 LEU cc_start: 0.8227 (tt) cc_final: 0.7745 (pp) REVERT: M 248 LEU cc_start: 0.8651 (OUTLIER) cc_final: 0.7836 (tp) REVERT: M 255 GLU cc_start: 0.6793 (mt-10) cc_final: 0.6434 (mt-10) REVERT: M 271 PHE cc_start: 0.7286 (t80) cc_final: 0.6753 (t80) REVERT: M 274 LYS cc_start: 0.8605 (mttt) cc_final: 0.8060 (mmmt) REVERT: M 275 LEU cc_start: 0.8777 (OUTLIER) cc_final: 0.8213 (mt) REVERT: M 285 LYS cc_start: 0.8855 (tptt) cc_final: 0.8401 (mmtt) REVERT: M 298 MET cc_start: 0.7362 (mtp) cc_final: 0.7139 (ptp) REVERT: N 14 ARG cc_start: 0.7966 (mtm110) cc_final: 0.7733 (ptp-110) REVERT: N 29 MET cc_start: 0.7526 (mtp) cc_final: 0.7255 (mtp) REVERT: N 41 GLU cc_start: 0.5918 (OUTLIER) cc_final: 0.5569 (tp30) REVERT: N 45 MET cc_start: 0.7414 (mmp) cc_final: 0.7050 (mmp) REVERT: N 60 LYS cc_start: 0.7694 (mmmt) cc_final: 0.7457 (mmmt) REVERT: N 89 LYS cc_start: 0.7537 (mmmt) cc_final: 0.7249 (mmmt) REVERT: N 184 LEU cc_start: 0.6122 (mm) cc_final: 0.5877 (mt) REVERT: N 212 TYR cc_start: 0.8023 (m-10) cc_final: 0.7764 (m-80) REVERT: N 217 LEU cc_start: 0.6075 (OUTLIER) cc_final: 0.5622 (tt) REVERT: N 237 PHE cc_start: 0.6223 (t80) cc_final: 0.5696 (t80) REVERT: N 242 MET cc_start: 0.6500 (tmm) cc_final: 0.6142 (tmm) REVERT: N 243 ARG cc_start: 0.7801 (mtp85) cc_final: 0.7458 (mmm-85) REVERT: N 271 PHE cc_start: 0.7263 (t80) cc_final: 0.6838 (t80) REVERT: N 275 LEU cc_start: 0.7985 (OUTLIER) cc_final: 0.7398 (mp) outliers start: 312 outliers final: 179 residues processed: 1510 average time/residue: 0.2449 time to fit residues: 574.7128 Evaluate side-chains 1547 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 239 poor density : 1308 time to evaluate : 1.278 ------------------------------------------------------------------------------- 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 64 ASN Chi-restraints excluded: chain A residue 79 VAL Chi-restraints excluded: chain A residue 92 ASP Chi-restraints excluded: chain A residue 100 GLU Chi-restraints excluded: chain A residue 116 THR Chi-restraints excluded: chain A residue 123 ILE Chi-restraints excluded: chain A residue 131 ILE Chi-restraints excluded: chain A residue 155 LEU Chi-restraints excluded: chain A residue 208 THR Chi-restraints excluded: chain A residue 234 LEU 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 39 GLU Chi-restraints excluded: chain B residue 59 ILE 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 140 VAL Chi-restraints excluded: chain B residue 147 VAL Chi-restraints excluded: chain B residue 173 TYR 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 38 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 105 LEU 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 159 LEU Chi-restraints excluded: chain C residue 183 GLN 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 269 PHE Chi-restraints excluded: chain C residue 275 LEU Chi-restraints excluded: chain C residue 285 LYS 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 35 LEU Chi-restraints excluded: chain D residue 39 GLU Chi-restraints excluded: chain D residue 41 GLU Chi-restraints excluded: chain D residue 51 SER 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 131 ILE Chi-restraints excluded: chain D residue 155 LEU Chi-restraints excluded: chain D residue 162 THR Chi-restraints excluded: chain D residue 208 THR Chi-restraints excluded: chain D residue 225 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 295 THR 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 51 SER 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 114 ARG Chi-restraints excluded: chain E residue 116 THR 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 140 VAL 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 228 GLU Chi-restraints excluded: chain E residue 233 LYS Chi-restraints excluded: chain E residue 258 ASP Chi-restraints excluded: chain E residue 261 HIS Chi-restraints excluded: chain E residue 262 GLU Chi-restraints excluded: chain E residue 265 THR Chi-restraints excluded: chain E residue 275 LEU 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 59 ILE Chi-restraints excluded: chain F residue 64 ASN Chi-restraints excluded: chain F residue 97 LEU Chi-restraints excluded: chain F residue 105 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 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 G residue 11 ARG Chi-restraints excluded: chain G residue 64 ASN 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 116 THR Chi-restraints excluded: chain G residue 121 GLU Chi-restraints excluded: chain G residue 123 ILE 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 262 GLU Chi-restraints excluded: chain G residue 275 LEU Chi-restraints excluded: chain G residue 285 LYS 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 155 LEU Chi-restraints excluded: chain H residue 167 VAL 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 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 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 208 THR Chi-restraints excluded: chain I residue 242 MET 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 I residue 299 LEU Chi-restraints excluded: chain J residue 81 HIS Chi-restraints excluded: chain J residue 100 GLU Chi-restraints excluded: chain J residue 101 MET Chi-restraints excluded: chain J residue 116 THR Chi-restraints excluded: chain J residue 122 LEU Chi-restraints excluded: chain J residue 131 ILE Chi-restraints excluded: chain J residue 147 VAL Chi-restraints excluded: chain J residue 208 THR Chi-restraints excluded: chain J residue 213 LEU Chi-restraints excluded: chain J residue 217 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 289 GLU 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 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 310 ASP 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 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 254 ILE Chi-restraints excluded: chain L residue 262 GLU Chi-restraints excluded: chain L residue 295 THR Chi-restraints excluded: chain L residue 300 ARG Chi-restraints excluded: chain M residue 30 ASP Chi-restraints excluded: chain M residue 79 VAL Chi-restraints excluded: chain M residue 96 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 220 GLU 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 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 100 GLU Chi-restraints excluded: chain N residue 105 LEU Chi-restraints excluded: chain N residue 147 VAL Chi-restraints excluded: chain N residue 166 ILE Chi-restraints excluded: chain N residue 181 ASN Chi-restraints excluded: chain N residue 208 THR Chi-restraints excluded: chain N residue 217 LEU 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: 4.9990 chunk 88 optimal weight: 4.9990 chunk 46 optimal weight: 1.9990 chunk 253 optimal weight: 4.9990 chunk 302 optimal weight: 6.9990 chunk 349 optimal weight: 0.9990 chunk 176 optimal weight: 0.9990 chunk 156 optimal weight: 1.9990 chunk 417 optimal weight: 1.9990 chunk 97 optimal weight: 0.7980 chunk 75 optimal weight: 0.0970 overall best weight: 0.9784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... B 183 GLN B 251 GLN C 64 ASN C 222 GLN D 81 HIS ** D 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 81 HIS F 286 ASN G 185 HIS ** 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 ** both conformations clash, **PLEASE CHECK MANUALLY** I 185 HIS J 87 ASN J 153 ASN J 160 ASN ** J 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 191 GLN ** L 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 183 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 181 ASN N 185 HIS N 200 GLN ** 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 = 0.4355 r_free = 0.4355 target = 0.171577 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 60)----------------| | r_work = 0.3934 r_free = 0.3934 target = 0.138996 restraints weight = 71636.838| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 47)----------------| | r_work = 0.3994 r_free = 0.3994 target = 0.143615 restraints weight = 39274.170| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 40)----------------| | r_work = 0.4034 r_free = 0.4034 target = 0.146722 restraints weight = 25198.341| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 40)----------------| | r_work = 0.4061 r_free = 0.4061 target = 0.148867 restraints weight = 18104.249| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 40)----------------| | r_work = 0.4079 r_free = 0.4079 target = 0.150282 restraints weight = 14195.973| |-----------------------------------------------------------------------------| r_work (final): 0.4077 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6581 moved from start: 0.4296 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.059 37270 Z= 0.162 Angle : 0.816 13.998 50798 Z= 0.405 Chirality : 0.048 0.236 5678 Planarity : 0.005 0.078 6232 Dihedral : 16.858 101.277 5808 Min Nonbonded Distance : 2.269 Molprobity Statistics. All-atom Clashscore : 15.15 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.54 % Favored : 92.46 % Rotamer: Outliers : 7.54 % Allowed : 31.48 % Favored : 60.98 % 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: -1.93 (0.13), residues: 4326 helix: -0.55 (0.10), residues: 2338 sheet: -1.75 (0.27), residues: 476 loop : -2.12 (0.15), residues: 1512 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.018 0.001 ARG H 31 TYR 0.048 0.002 TYR H 212 PHE 0.024 0.002 PHE K 271 TRP 0.011 0.001 TRP B 154 HIS 0.016 0.001 HIS E 261 Details of bonding type rmsd/Z covalent geometry : bond 0.00371 / 0.16 (37268) covalent geometry : angle 0.81595 / 0.41 (50798) hydrogen bonds : bond 0.03844 / 2.57 ( 1481) hydrogen bonds : angle 4.34970 / 3.07 ( 4320) Misc. bond : bond 0.00082 / 0.04 ( 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 1610 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 283 poor density : 1327 time to evaluate : 1.345 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: A 31 ARG cc_start: 0.7781 (OUTLIER) cc_final: 0.7438 (ttp80) REVERT: A 34 ASP cc_start: 0.6935 (m-30) cc_final: 0.6717 (m-30) REVERT: A 62 TYR cc_start: 0.7314 (t80) cc_final: 0.7112 (t80) REVERT: A 82 ILE cc_start: 0.7081 (OUTLIER) cc_final: 0.5938 (mm) REVERT: A 89 LYS cc_start: 0.8136 (mmmt) cc_final: 0.7722 (mmmt) REVERT: A 100 GLU cc_start: 0.7897 (OUTLIER) cc_final: 0.7205 (tt0) REVERT: A 117 LYS cc_start: 0.8427 (tmtt) cc_final: 0.8162 (tmtt) REVERT: A 136 PHE cc_start: 0.6870 (t80) cc_final: 0.6474 (m-80) REVERT: A 141 GLU cc_start: 0.6090 (tp30) cc_final: 0.5762 (tp30) REVERT: A 153 ASN cc_start: 0.8765 (m110) cc_final: 0.8375 (m110) REVERT: A 154 TRP cc_start: 0.8368 (t60) cc_final: 0.8086 (t60) REVERT: A 157 MET cc_start: 0.8103 (ttp) cc_final: 0.7813 (ttp) REVERT: A 183 GLN cc_start: 0.7376 (mt0) cc_final: 0.7174 (tm-30) REVERT: A 185 HIS cc_start: 0.7311 (t70) cc_final: 0.6925 (t-170) REVERT: A 212 TYR cc_start: 0.7603 (m-10) cc_final: 0.7317 (m-10) REVERT: A 241 ASN cc_start: 0.7187 (t0) cc_final: 0.6897 (t0) REVERT: B 11 ARG cc_start: 0.7463 (OUTLIER) cc_final: 0.6778 (tmt170) REVERT: B 13 LYS cc_start: 0.8657 (tptt) cc_final: 0.8322 (tptt) REVERT: B 17 VAL cc_start: 0.7129 (m) cc_final: 0.6767 (p) REVERT: B 24 LYS cc_start: 0.8225 (tttt) cc_final: 0.7934 (ttpt) REVERT: B 28 TYR cc_start: 0.8055 (m-10) cc_final: 0.7514 (m-10) REVERT: B 31 ARG cc_start: 0.7774 (ttt90) cc_final: 0.7453 (ttt90) REVERT: B 80 LEU cc_start: 0.8682 (mp) cc_final: 0.7707 (tt) REVERT: B 92 ASP cc_start: 0.7959 (t0) cc_final: 0.7593 (t0) REVERT: B 98 LEU cc_start: 0.7012 (tp) cc_final: 0.6028 (tp) REVERT: B 101 MET cc_start: 0.7047 (ptt) cc_final: 0.6702 (pmm) REVERT: B 109 GLU cc_start: 0.6161 (pm20) cc_final: 0.5894 (pm20) REVERT: B 123 ILE cc_start: 0.8925 (OUTLIER) cc_final: 0.8657 (tp) REVERT: B 129 LYS cc_start: 0.8254 (ttpp) cc_final: 0.7942 (ttpp) REVERT: B 131 ILE cc_start: 0.8645 (tp) cc_final: 0.8232 (tp) REVERT: B 132 ILE cc_start: 0.8727 (mp) cc_final: 0.8485 (mm) REVERT: B 133 ILE cc_start: 0.8539 (mt) cc_final: 0.8332 (mm) REVERT: B 135 GLU cc_start: 0.6785 (mm-30) cc_final: 0.6243 (mm-30) REVERT: B 151 VAL cc_start: 0.8579 (m) cc_final: 0.8184 (p) REVERT: B 157 MET cc_start: 0.7395 (ttp) cc_final: 0.6920 (ttp) REVERT: B 161 LYS cc_start: 0.7919 (mtmm) cc_final: 0.7086 (mtmm) REVERT: B 168 ILE cc_start: 0.7868 (mm) cc_final: 0.7497 (mt) REVERT: B 171 MET cc_start: 0.6801 (mmm) cc_final: 0.6490 (mmm) REVERT: B 181 ASN cc_start: 0.8141 (t0) cc_final: 0.7262 (t0) REVERT: B 185 HIS cc_start: 0.7584 (t70) cc_final: 0.6590 (t70) REVERT: B 210 LEU cc_start: 0.7771 (mt) cc_final: 0.7492 (tt) REVERT: B 215 LYS cc_start: 0.8555 (pttp) cc_final: 0.8268 (pttp) REVERT: B 248 LEU cc_start: 0.7298 (OUTLIER) cc_final: 0.6946 (tp) REVERT: B 258 ASP cc_start: 0.6754 (OUTLIER) cc_final: 0.6328 (m-30) REVERT: B 271 PHE cc_start: 0.7541 (t80) cc_final: 0.7135 (t80) REVERT: C 8 ARG cc_start: 0.7801 (mtm180) cc_final: 0.7382 (mtp85) REVERT: C 29 MET cc_start: 0.7403 (mtp) cc_final: 0.7034 (mtp) REVERT: C 33 ARG cc_start: 0.7627 (ptm160) cc_final: 0.7403 (ptm160) REVERT: C 41 GLU cc_start: 0.7044 (OUTLIER) cc_final: 0.6787 (tt0) REVERT: C 44 CYS cc_start: 0.7456 (m) cc_final: 0.7212 (m) REVERT: C 61 LYS cc_start: 0.8451 (tppt) cc_final: 0.7983 (tppt) REVERT: C 98 LEU cc_start: 0.8330 (tp) cc_final: 0.8026 (tp) REVERT: C 101 MET cc_start: 0.7254 (ppp) cc_final: 0.6815 (ppp) REVERT: C 111 ASP cc_start: 0.6312 (m-30) cc_final: 0.5711 (m-30) REVERT: C 114 ARG cc_start: 0.7323 (ptp-170) cc_final: 0.6779 (ptp-170) REVERT: C 117 LYS cc_start: 0.8561 (tmtt) cc_final: 0.8359 (tmtt) REVERT: C 122 LEU cc_start: 0.8681 (OUTLIER) cc_final: 0.8333 (mt) REVERT: C 129 LYS cc_start: 0.8875 (mttp) cc_final: 0.8073 (mtmm) REVERT: C 134 ASP cc_start: 0.6814 (m-30) cc_final: 0.6419 (m-30) REVERT: C 135 GLU cc_start: 0.7057 (mm-30) cc_final: 0.6542 (mm-30) REVERT: C 153 ASN cc_start: 0.8430 (m-40) cc_final: 0.7984 (m110) REVERT: C 156 LYS cc_start: 0.8206 (ttpp) cc_final: 0.7739 (ttmm) REVERT: C 166 ILE cc_start: 0.8374 (tp) cc_final: 0.7717 (pt) REVERT: C 191 GLN cc_start: 0.8015 (mp10) cc_final: 0.7772 (mp10) REVERT: C 194 LEU cc_start: 0.8223 (OUTLIER) cc_final: 0.7846 (tt) REVERT: C 211 GLU cc_start: 0.7181 (OUTLIER) cc_final: 0.6872 (pp20) REVERT: C 241 ASN cc_start: 0.7435 (t0) cc_final: 0.7101 (t0) REVERT: C 251 GLN cc_start: 0.8184 (mm-40) cc_final: 0.7601 (mm110) REVERT: C 273 SER cc_start: 0.8182 (m) cc_final: 0.7809 (t) REVERT: C 279 ASP cc_start: 0.6504 (p0) cc_final: 0.4303 (t0) REVERT: C 285 LYS cc_start: 0.6955 (OUTLIER) cc_final: 0.6749 (tptt) REVERT: C 300 ARG cc_start: 0.7022 (ptp-170) cc_final: 0.6614 (ptp90) REVERT: D 29 MET cc_start: 0.7040 (OUTLIER) cc_final: 0.6734 (mmp) REVERT: D 31 ARG cc_start: 0.7524 (ttt90) cc_final: 0.7313 (ttp80) REVERT: D 36 SER cc_start: 0.8649 (m) cc_final: 0.7855 (p) REVERT: D 37 ASP cc_start: 0.7295 (p0) cc_final: 0.6922 (p0) REVERT: D 60 LYS cc_start: 0.8124 (mmmt) cc_final: 0.7819 (mmtp) REVERT: D 61 LYS cc_start: 0.8460 (tppt) cc_final: 0.7644 (tppt) REVERT: D 62 TYR cc_start: 0.8928 (t80) cc_final: 0.8665 (t80) REVERT: D 64 ASN cc_start: 0.8659 (t0) cc_final: 0.8335 (t0) REVERT: D 87 ASN cc_start: 0.8454 (m110) cc_final: 0.7888 (m110) REVERT: D 95 ARG cc_start: 0.8331 (ptp-170) cc_final: 0.8098 (ptm-80) REVERT: D 96 GLU cc_start: 0.7933 (pp20) cc_final: 0.7299 (tm-30) REVERT: D 114 ARG cc_start: 0.7382 (ptp-170) cc_final: 0.7053 (ptp-170) REVERT: D 117 LYS cc_start: 0.8408 (tmtt) cc_final: 0.7926 (tmtt) REVERT: D 121 GLU cc_start: 0.7031 (pp20) cc_final: 0.6808 (pp20) REVERT: D 150 GLN cc_start: 0.8222 (mp10) cc_final: 0.7995 (mp10) REVERT: D 173 TYR cc_start: 0.8108 (p90) cc_final: 0.7638 (p90) REVERT: D 181 ASN cc_start: 0.8124 (t0) cc_final: 0.7894 (t0) REVERT: D 191 GLN cc_start: 0.7533 (mp10) cc_final: 0.6838 (mp10) REVERT: D 213 LEU cc_start: 0.7696 (OUTLIER) cc_final: 0.7463 (tt) REVERT: D 237 PHE cc_start: 0.7063 (t80) cc_final: 0.6786 (t80) REVERT: D 258 ASP cc_start: 0.6898 (OUTLIER) cc_final: 0.6472 (m-30) REVERT: D 261 HIS cc_start: 0.6194 (m90) cc_final: 0.5678 (m-70) REVERT: D 265 THR cc_start: 0.6699 (OUTLIER) cc_final: 0.6257 (p) REVERT: D 271 PHE cc_start: 0.7887 (t80) cc_final: 0.7556 (t80) REVERT: D 275 LEU cc_start: 0.7689 (OUTLIER) cc_final: 0.7467 (tt) REVERT: D 279 ASP cc_start: 0.5718 (t0) cc_final: 0.5403 (t0) REVERT: D 296 GLU cc_start: 0.7102 (OUTLIER) cc_final: 0.6736 (tm-30) REVERT: D 308 TRP cc_start: 0.7748 (m100) cc_final: 0.7411 (m100) REVERT: E 24 LYS cc_start: 0.8207 (tmtt) cc_final: 0.7989 (tttp) REVERT: E 31 ARG cc_start: 0.8364 (ttt90) cc_final: 0.8090 (mtp85) REVERT: E 60 LYS cc_start: 0.8358 (mttm) cc_final: 0.7858 (mmtm) REVERT: E 61 LYS cc_start: 0.8294 (tppt) cc_final: 0.7779 (tppt) REVERT: E 86 ASP cc_start: 0.6009 (t70) cc_final: 0.5729 (t70) REVERT: E 89 LYS cc_start: 0.7731 (mmmm) cc_final: 0.7492 (mmmm) REVERT: E 109 GLU cc_start: 0.6517 (pm20) cc_final: 0.5984 (pm20) REVERT: E 118 ARG cc_start: 0.7762 (ttm170) cc_final: 0.7442 (ttm-80) REVERT: E 129 LYS cc_start: 0.8349 (mmtt) cc_final: 0.8047 (mmtt) REVERT: E 146 ARG cc_start: 0.7564 (ptm160) cc_final: 0.7178 (ptm-80) REVERT: E 156 LYS cc_start: 0.8171 (ttpp) cc_final: 0.7643 (ttpp) REVERT: E 160 ASN cc_start: 0.7603 (m-40) cc_final: 0.7250 (m-40) REVERT: E 175 LYS cc_start: 0.8494 (ptmt) cc_final: 0.7967 (ttpp) REVERT: E 176 VAL cc_start: 0.8427 (m) cc_final: 0.8029 (p) REVERT: E 191 GLN cc_start: 0.7039 (mt0) cc_final: 0.6565 (mt0) REVERT: E 210 LEU cc_start: 0.8360 (mt) cc_final: 0.7829 (mt) REVERT: E 211 GLU cc_start: 0.7623 (OUTLIER) cc_final: 0.6675 (pp20) REVERT: E 212 TYR cc_start: 0.7365 (m-10) cc_final: 0.6445 (m-80) REVERT: E 217 LEU cc_start: 0.8000 (OUTLIER) cc_final: 0.7651 (mp) REVERT: E 233 LYS cc_start: 0.7467 (OUTLIER) cc_final: 0.7080 (pttm) REVERT: E 246 ARG cc_start: 0.8187 (tpt-90) cc_final: 0.7796 (tpp80) REVERT: E 261 HIS cc_start: 0.6567 (OUTLIER) cc_final: 0.6074 (t-90) REVERT: E 276 THR cc_start: 0.7897 (t) cc_final: 0.7583 (m) REVERT: E 277 SER cc_start: 0.8014 (p) cc_final: 0.7637 (p) REVERT: E 282 ASN cc_start: 0.7412 (p0) cc_final: 0.6971 (p0) REVERT: F 6 GLU cc_start: 0.7917 (pm20) cc_final: 0.7641 (tm-30) REVERT: F 11 ARG cc_start: 0.7213 (OUTLIER) cc_final: 0.6446 (tmt-80) REVERT: F 13 LYS cc_start: 0.8831 (tptt) cc_final: 0.8259 (tttm) REVERT: F 23 ARG cc_start: 0.8121 (mtm110) cc_final: 0.7538 (mtt90) REVERT: F 26 LEU cc_start: 0.7695 (mt) cc_final: 0.7359 (pp) REVERT: F 29 MET cc_start: 0.7102 (mtp) cc_final: 0.6649 (mtp) REVERT: F 39 GLU cc_start: 0.6870 (mp0) cc_final: 0.6438 (mp0) REVERT: F 40 SER cc_start: 0.7958 (m) cc_final: 0.7635 (p) REVERT: F 45 MET cc_start: 0.7487 (ttp) cc_final: 0.7124 (ptp) REVERT: F 89 LYS cc_start: 0.7456 (mmmt) cc_final: 0.7176 (mmmt) REVERT: F 96 GLU cc_start: 0.7601 (pp20) cc_final: 0.7267 (pp20) REVERT: F 109 GLU cc_start: 0.8076 (pm20) cc_final: 0.7486 (tm-30) REVERT: F 146 ARG cc_start: 0.7109 (ptm160) cc_final: 0.6717 (ptm160) REVERT: F 150 GLN cc_start: 0.7320 (mm-40) cc_final: 0.6632 (mm110) REVERT: F 153 ASN cc_start: 0.8170 (m110) cc_final: 0.7783 (m110) REVERT: F 155 LEU cc_start: 0.8641 (OUTLIER) cc_final: 0.8365 (mt) REVERT: F 156 LYS cc_start: 0.8295 (ttpp) cc_final: 0.7497 (tttp) REVERT: F 157 MET cc_start: 0.7947 (ttp) cc_final: 0.7744 (ttp) REVERT: F 160 ASN cc_start: 0.8237 (m-40) cc_final: 0.7875 (m-40) REVERT: F 165 PRO cc_start: 0.8673 (Cg_endo) cc_final: 0.8459 (Cg_exo) REVERT: F 171 MET cc_start: 0.7069 (mmm) cc_final: 0.6181 (mmm) REVERT: F 175 LYS cc_start: 0.8053 (ptmt) cc_final: 0.6995 (ptmt) REVERT: F 179 GLN cc_start: 0.8255 (mt0) cc_final: 0.7334 (mt0) REVERT: F 191 GLN cc_start: 0.6250 (mp10) cc_final: 0.5851 (mp-120) REVERT: F 211 GLU cc_start: 0.6892 (pp20) cc_final: 0.6583 (tm-30) REVERT: F 237 PHE cc_start: 0.7516 (t80) cc_final: 0.6934 (t80) REVERT: F 269 PHE cc_start: 0.7141 (t80) cc_final: 0.6742 (t80) REVERT: F 271 PHE cc_start: 0.7625 (t80) cc_final: 0.7045 (t80) REVERT: G 11 ARG cc_start: 0.7579 (OUTLIER) cc_final: 0.7164 (tmm-80) REVERT: G 29 MET cc_start: 0.6793 (mtp) cc_final: 0.6298 (mtp) REVERT: G 60 LYS cc_start: 0.8160 (mmmt) cc_final: 0.7502 (tptp) REVERT: G 61 LYS cc_start: 0.8194 (tppt) cc_final: 0.7352 (tppt) REVERT: G 121 GLU cc_start: 0.5784 (OUTLIER) cc_final: 0.5270 (pp20) REVERT: G 141 GLU cc_start: 0.6742 (tp30) cc_final: 0.6390 (tp30) REVERT: G 171 MET cc_start: 0.7157 (mmm) cc_final: 0.6795 (mmm) REVERT: G 206 PHE cc_start: 0.6780 (p90) cc_final: 0.6526 (p90) REVERT: G 210 LEU cc_start: 0.8112 (mt) cc_final: 0.6588 (tt) REVERT: G 214 ASP cc_start: 0.7586 (m-30) cc_final: 0.7123 (m-30) REVERT: G 241 ASN cc_start: 0.6743 (OUTLIER) cc_final: 0.6174 (p0) REVERT: G 255 GLU cc_start: 0.7963 (mt-10) cc_final: 0.7458 (mt-10) REVERT: G 274 LYS cc_start: 0.7994 (mttt) cc_final: 0.7571 (mtmt) REVERT: G 285 LYS cc_start: 0.8865 (OUTLIER) cc_final: 0.8660 (tptt) REVERT: G 297 ASP cc_start: 0.5617 (OUTLIER) cc_final: 0.5335 (p0) REVERT: H 11 ARG cc_start: 0.7722 (OUTLIER) cc_final: 0.7476 (tmm-80) REVERT: H 29 MET cc_start: 0.6891 (OUTLIER) cc_final: 0.6680 (ptp) REVERT: H 60 LYS cc_start: 0.8659 (mmmt) cc_final: 0.7863 (mmmm) REVERT: H 101 MET cc_start: 0.4739 (ppp) cc_final: 0.4335 (ppp) REVERT: H 105 LEU cc_start: 0.6512 (OUTLIER) cc_final: 0.5990 (pt) REVERT: H 107 LEU cc_start: 0.6283 (OUTLIER) cc_final: 0.5776 (tt) REVERT: H 117 LYS cc_start: 0.8431 (tmtt) cc_final: 0.7864 (tmtt) REVERT: H 118 ARG cc_start: 0.7896 (ttm170) cc_final: 0.7163 (ttm170) REVERT: H 121 GLU cc_start: 0.6356 (pp20) cc_final: 0.5971 (pp20) REVERT: H 153 ASN cc_start: 0.8270 (m-40) cc_final: 0.7882 (m-40) REVERT: H 155 LEU cc_start: 0.8128 (OUTLIER) cc_final: 0.7801 (mp) REVERT: H 248 LEU cc_start: 0.7096 (OUTLIER) cc_final: 0.6604 (mp) REVERT: I 11 ARG cc_start: 0.7439 (OUTLIER) cc_final: 0.6944 (ttp80) REVERT: I 61 LYS cc_start: 0.8200 (tppt) cc_final: 0.7689 (tppt) REVERT: I 95 ARG cc_start: 0.7931 (ttp-110) cc_final: 0.6683 (ptm160) REVERT: I 100 GLU cc_start: 0.7464 (OUTLIER) cc_final: 0.7110 (tm-30) REVERT: I 101 MET cc_start: 0.6659 (ppp) cc_final: 0.5857 (ppp) REVERT: I 122 LEU cc_start: 0.7148 (OUTLIER) cc_final: 0.6701 (tt) REVERT: I 132 ILE cc_start: 0.7653 (mm) cc_final: 0.7232 (tp) REVERT: I 135 GLU cc_start: 0.5177 (mm-30) cc_final: 0.4744 (mm-30) REVERT: I 149 THR cc_start: 0.5501 (t) cc_final: 0.5102 (t) REVERT: I 153 ASN cc_start: 0.8015 (m-40) cc_final: 0.7725 (m-40) REVERT: I 156 LYS cc_start: 0.8553 (ttpp) cc_final: 0.8224 (ttpp) REVERT: I 161 LYS cc_start: 0.8371 (mtmm) cc_final: 0.7878 (ttmm) REVERT: I 169 PHE cc_start: 0.6676 (m-80) cc_final: 0.6439 (m-10) REVERT: I 171 MET cc_start: 0.7375 (mmm) cc_final: 0.7141 (mmm) REVERT: I 208 THR cc_start: 0.6239 (OUTLIER) cc_final: 0.5568 (p) REVERT: I 247 ASN cc_start: 0.7561 (t0) cc_final: 0.7301 (t0) REVERT: I 258 ASP cc_start: 0.6574 (OUTLIER) cc_final: 0.6281 (m-30) REVERT: I 271 PHE cc_start: 0.7533 (t80) cc_final: 0.6791 (t80) REVERT: I 280 LYS cc_start: 0.8537 (mmtm) cc_final: 0.8200 (mmtm) REVERT: J 5 ARG cc_start: 0.7002 (ttt180) cc_final: 0.6657 (ptm-80) REVERT: J 29 MET cc_start: 0.7425 (mtp) cc_final: 0.6841 (mtp) REVERT: J 55 LYS cc_start: 0.7965 (mttp) cc_final: 0.7647 (mtmm) REVERT: J 60 LYS cc_start: 0.8188 (mmmt) cc_final: 0.7754 (mmmm) REVERT: J 83 GLU cc_start: 0.6238 (pm20) cc_final: 0.5854 (pm20) REVERT: J 87 ASN cc_start: 0.8338 (m-40) cc_final: 0.8066 (m110) REVERT: J 89 LYS cc_start: 0.8378 (mmmt) cc_final: 0.7810 (ttmm) REVERT: J 96 GLU cc_start: 0.7197 (tt0) cc_final: 0.6604 (tt0) REVERT: J 117 LYS cc_start: 0.8444 (tmtt) cc_final: 0.8233 (tmtt) REVERT: J 118 ARG cc_start: 0.7741 (ttm170) cc_final: 0.7351 (ttm170) REVERT: J 122 LEU cc_start: 0.8582 (OUTLIER) cc_final: 0.8243 (mp) REVERT: J 151 VAL cc_start: 0.8816 (m) cc_final: 0.8528 (t) REVERT: J 156 LYS cc_start: 0.8238 (ttpp) cc_final: 0.7571 (ttmm) REVERT: J 157 MET cc_start: 0.7524 (ttp) cc_final: 0.7198 (ttp) REVERT: J 158 ILE cc_start: 0.8256 (tp) cc_final: 0.7838 (tp) REVERT: J 161 LYS cc_start: 0.8545 (mtmm) cc_final: 0.7766 (mtmm) REVERT: J 175 LYS cc_start: 0.8318 (ptmt) cc_final: 0.7892 (ptmt) REVERT: J 181 ASN cc_start: 0.8465 (t0) cc_final: 0.7747 (t0) REVERT: J 184 LEU cc_start: 0.8244 (mt) cc_final: 0.7425 (mm) REVERT: J 193 GLU cc_start: 0.6949 (tp30) cc_final: 0.6632 (tp30) REVERT: J 207 LYS cc_start: 0.8842 (mmtm) cc_final: 0.8457 (mmtm) REVERT: J 217 LEU cc_start: 0.7929 (OUTLIER) cc_final: 0.7664 (mt) REVERT: J 232 LYS cc_start: 0.8413 (mmtm) cc_final: 0.7996 (mmtm) REVERT: J 255 GLU cc_start: 0.7340 (mt-10) cc_final: 0.7031 (mt-10) REVERT: J 271 PHE cc_start: 0.7255 (t80) cc_final: 0.6627 (t80) REVERT: J 274 LYS cc_start: 0.8723 (mttt) cc_final: 0.8069 (mttp) REVERT: K 11 ARG cc_start: 0.7161 (OUTLIER) cc_final: 0.6651 (tmm-80) REVERT: K 16 PHE cc_start: 0.7464 (t80) cc_final: 0.7005 (t80) REVERT: K 22 VAL cc_start: 0.8100 (t) cc_final: 0.7860 (p) REVERT: K 26 LEU cc_start: 0.8711 (mt) cc_final: 0.8268 (mt) REVERT: K 29 MET cc_start: 0.7103 (mtp) cc_final: 0.6570 (mtp) REVERT: K 39 GLU cc_start: 0.6018 (mm-30) cc_final: 0.5639 (mm-30) REVERT: K 60 LYS cc_start: 0.8290 (mmmt) cc_final: 0.7877 (mmmt) REVERT: K 62 TYR cc_start: 0.8397 (t80) cc_final: 0.7962 (t80) REVERT: K 86 ASP cc_start: 0.7260 (t70) cc_final: 0.6900 (t70) REVERT: K 89 LYS cc_start: 0.8444 (mmmt) cc_final: 0.8137 (mmtm) REVERT: K 98 LEU cc_start: 0.8180 (tp) cc_final: 0.7724 (tt) REVERT: K 114 ARG cc_start: 0.7956 (mpp80) cc_final: 0.7632 (ptp90) REVERT: K 117 LYS cc_start: 0.8466 (tmtt) cc_final: 0.7939 (tmtt) REVERT: K 118 ARG cc_start: 0.7579 (ttm170) cc_final: 0.6980 (ttm170) REVERT: K 121 GLU cc_start: 0.7245 (pp20) cc_final: 0.6673 (pp20) REVERT: K 122 LEU cc_start: 0.8951 (mt) cc_final: 0.8726 (tt) REVERT: K 135 GLU cc_start: 0.6290 (mm-30) cc_final: 0.5852 (mm-30) REVERT: K 136 PHE cc_start: 0.8138 (t80) cc_final: 0.7736 (t80) REVERT: K 137 GLN cc_start: 0.8084 (pm20) cc_final: 0.7301 (pm20) REVERT: K 150 GLN cc_start: 0.8519 (mp10) cc_final: 0.8213 (mp10) REVERT: K 157 MET cc_start: 0.7705 (ttp) cc_final: 0.7401 (ttp) REVERT: K 171 MET cc_start: 0.7407 (mmm) cc_final: 0.7108 (mmm) REVERT: K 173 TYR cc_start: 0.8505 (p90) cc_final: 0.7992 (p90) REVERT: K 191 GLN cc_start: 0.7819 (OUTLIER) cc_final: 0.7562 (mt0) REVERT: K 279 ASP cc_start: 0.7785 (p0) cc_final: 0.7341 (t0) REVERT: K 285 LYS cc_start: 0.8095 (tptt) cc_final: 0.7863 (tptm) REVERT: K 308 TRP cc_start: 0.7904 (m100) cc_final: 0.7559 (m100) REVERT: L 29 MET cc_start: 0.7735 (mtp) cc_final: 0.6272 (mtp) REVERT: L 41 GLU cc_start: 0.7507 (OUTLIER) cc_final: 0.7220 (tt0) REVERT: L 62 TYR cc_start: 0.7757 (t80) cc_final: 0.6942 (t80) REVERT: L 64 ASN cc_start: 0.8355 (t0) cc_final: 0.8059 (t0) REVERT: L 89 LYS cc_start: 0.7121 (mmmt) cc_final: 0.6875 (mmmt) REVERT: L 118 ARG cc_start: 0.7371 (OUTLIER) cc_final: 0.6844 (mtm180) REVERT: L 131 ILE cc_start: 0.7526 (OUTLIER) cc_final: 0.6938 (pt) REVERT: L 135 GLU cc_start: 0.5875 (mm-30) cc_final: 0.5439 (mm-30) REVERT: L 146 ARG cc_start: 0.7749 (ptm-80) cc_final: 0.7521 (ptm-80) REVERT: L 151 VAL cc_start: 0.8137 (p) cc_final: 0.7908 (t) REVERT: L 156 LYS cc_start: 0.7781 (ttpp) cc_final: 0.7217 (ttmm) REVERT: L 175 LYS cc_start: 0.8085 (ptmt) cc_final: 0.7631 (ptpp) REVERT: L 212 TYR cc_start: 0.7658 (m-10) cc_final: 0.7399 (m-80) REVERT: L 235 TYR cc_start: 0.7087 (t80) cc_final: 0.6352 (t80) REVERT: L 241 ASN cc_start: 0.8270 (t0) cc_final: 0.7755 (t0) REVERT: L 242 MET cc_start: 0.7939 (tpp) cc_final: 0.7705 (tpp) REVERT: M 28 TYR cc_start: 0.7872 (m-10) cc_final: 0.6769 (m-10) REVERT: M 29 MET cc_start: 0.6790 (mtp) cc_final: 0.6228 (mtp) REVERT: M 55 LYS cc_start: 0.8111 (mtmt) cc_final: 0.7845 (mttp) REVERT: M 60 LYS cc_start: 0.8535 (mmmt) cc_final: 0.8329 (mmmt) REVERT: M 61 LYS cc_start: 0.8243 (tppt) cc_final: 0.7759 (tppt) REVERT: M 62 TYR cc_start: 0.7857 (t80) cc_final: 0.7432 (t80) REVERT: M 84 LEU cc_start: 0.7762 (mt) cc_final: 0.7324 (mt) REVERT: M 96 GLU cc_start: 0.7805 (OUTLIER) cc_final: 0.7576 (pp20) REVERT: M 101 MET cc_start: 0.6416 (ppp) cc_final: 0.5836 (ppp) REVERT: M 114 ARG cc_start: 0.7730 (tpt170) cc_final: 0.7414 (tpt170) REVERT: M 118 ARG cc_start: 0.7963 (OUTLIER) cc_final: 0.7364 (ttp-170) REVERT: M 133 ILE cc_start: 0.8741 (OUTLIER) cc_final: 0.7738 (mp) REVERT: M 136 PHE cc_start: 0.7474 (t80) cc_final: 0.6939 (t80) REVERT: M 154 TRP cc_start: 0.7522 (t60) cc_final: 0.7140 (t60) REVERT: M 171 MET cc_start: 0.7205 (mmm) cc_final: 0.6894 (mmm) REVERT: M 178 LEU cc_start: 0.8406 (OUTLIER) cc_final: 0.8162 (mp) REVERT: M 192 VAL cc_start: 0.7249 (m) cc_final: 0.6902 (p) REVERT: M 206 PHE cc_start: 0.7624 (t80) cc_final: 0.7225 (t80) REVERT: M 208 THR cc_start: 0.7592 (OUTLIER) cc_final: 0.6216 (t) REVERT: M 210 LEU cc_start: 0.8448 (mt) cc_final: 0.7911 (mt) REVERT: M 211 GLU cc_start: 0.7742 (pp20) cc_final: 0.6968 (pp20) REVERT: M 212 TYR cc_start: 0.7110 (m-10) cc_final: 0.6746 (m-80) REVERT: M 215 LYS cc_start: 0.8537 (OUTLIER) cc_final: 0.8326 (pttp) REVERT: M 220 GLU cc_start: 0.6249 (OUTLIER) cc_final: 0.5838 (pm20) REVERT: M 232 LYS cc_start: 0.7960 (tttp) cc_final: 0.7735 (tttp) REVERT: M 235 TYR cc_start: 0.7150 (t80) cc_final: 0.6569 (t80) REVERT: M 241 ASN cc_start: 0.7152 (t0) cc_final: 0.6894 (t0) REVERT: M 245 LEU cc_start: 0.8189 (tt) cc_final: 0.7752 (pp) REVERT: M 248 LEU cc_start: 0.8668 (OUTLIER) cc_final: 0.7976 (tp) REVERT: M 255 GLU cc_start: 0.6876 (mt-10) cc_final: 0.6502 (mt-10) REVERT: M 271 PHE cc_start: 0.7297 (t80) cc_final: 0.6773 (t80) REVERT: M 274 LYS cc_start: 0.8653 (mttt) cc_final: 0.8082 (mmmt) REVERT: M 275 LEU cc_start: 0.8846 (OUTLIER) cc_final: 0.8369 (mt) REVERT: M 285 LYS cc_start: 0.8867 (tptt) cc_final: 0.8413 (mmtt) REVERT: N 29 MET cc_start: 0.7506 (mtp) cc_final: 0.7270 (mtp) REVERT: N 41 GLU cc_start: 0.6142 (OUTLIER) cc_final: 0.5722 (tp30) REVERT: N 45 MET cc_start: 0.7317 (mmp) cc_final: 0.7056 (mmp) REVERT: N 89 LYS cc_start: 0.7589 (mmmt) cc_final: 0.7254 (mmmt) REVERT: N 212 TYR cc_start: 0.8037 (m-10) cc_final: 0.7804 (m-80) REVERT: N 237 PHE cc_start: 0.6250 (t80) cc_final: 0.5731 (t80) REVERT: N 242 MET cc_start: 0.6566 (tmm) cc_final: 0.6234 (tmm) REVERT: N 271 PHE cc_start: 0.7214 (t80) cc_final: 0.6819 (t80) outliers start: 283 outliers final: 177 residues processed: 1486 average time/residue: 0.2575 time to fit residues: 593.3294 Evaluate side-chains 1527 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 234 poor density : 1293 time to evaluate : 1.372 ------------------------------------------------------------------------------- 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 64 ASN Chi-restraints excluded: chain A residue 79 VAL Chi-restraints excluded: chain A residue 82 ILE Chi-restraints excluded: chain A residue 100 GLU 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 262 GLU Chi-restraints excluded: chain A residue 269 PHE Chi-restraints excluded: chain B residue 11 ARG Chi-restraints excluded: chain B residue 39 GLU 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 147 VAL Chi-restraints excluded: chain B residue 173 TYR Chi-restraints excluded: chain B residue 178 LEU 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 273 SER 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 38 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 105 LEU Chi-restraints excluded: chain C residue 107 LEU 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 159 LEU Chi-restraints excluded: chain C residue 161 LYS 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 285 LYS 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 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 51 SER Chi-restraints excluded: chain D residue 100 GLU 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 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 D residue 295 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 53 VAL Chi-restraints excluded: chain E residue 82 ILE 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 140 VAL 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 228 GLU Chi-restraints excluded: chain E residue 233 LYS Chi-restraints excluded: chain E residue 258 ASP Chi-restraints excluded: chain E residue 261 HIS Chi-restraints excluded: chain E residue 265 THR 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 11 ARG Chi-restraints excluded: chain F residue 59 ILE Chi-restraints excluded: chain F residue 64 ASN Chi-restraints excluded: chain F residue 81 HIS Chi-restraints excluded: chain F residue 105 LEU 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 200 GLN 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 286 ASN Chi-restraints excluded: chain G residue 11 ARG Chi-restraints excluded: chain G residue 46 MET 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 116 THR Chi-restraints excluded: chain G residue 121 GLU Chi-restraints excluded: chain G residue 123 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 285 LYS 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 29 MET 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 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 155 LEU 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 297 ASP 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 98 LEU Chi-restraints excluded: chain I residue 100 GLU Chi-restraints excluded: chain I residue 111 ASP 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 147 VAL Chi-restraints excluded: chain I residue 208 THR Chi-restraints excluded: chain I residue 242 MET 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 45 MET Chi-restraints excluded: chain J residue 81 HIS Chi-restraints excluded: chain J residue 100 GLU Chi-restraints excluded: chain J residue 101 MET Chi-restraints excluded: chain J residue 116 THR Chi-restraints excluded: chain J residue 122 LEU Chi-restraints excluded: chain J residue 147 VAL Chi-restraints excluded: chain J residue 160 ASN Chi-restraints excluded: chain J residue 189 SER Chi-restraints excluded: chain J residue 208 THR Chi-restraints excluded: chain J residue 217 LEU Chi-restraints excluded: chain J residue 234 LEU Chi-restraints excluded: chain J residue 245 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 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 130 LEU Chi-restraints excluded: chain K residue 147 VAL Chi-restraints excluded: chain K residue 155 LEU Chi-restraints excluded: chain K residue 189 SER Chi-restraints excluded: chain K residue 191 GLN Chi-restraints excluded: chain K residue 231 GLN Chi-restraints excluded: chain K residue 275 LEU Chi-restraints excluded: chain K residue 280 LYS Chi-restraints excluded: chain L residue 41 GLU Chi-restraints excluded: chain L residue 63 LEU 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 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 248 LEU Chi-restraints excluded: chain L residue 254 ILE Chi-restraints excluded: chain L residue 262 GLU Chi-restraints excluded: chain M residue 82 ILE Chi-restraints excluded: chain M residue 96 GLU Chi-restraints excluded: chain M residue 107 LEU 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 179 GLN Chi-restraints excluded: chain M residue 184 LEU 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 220 GLU 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 107 LEU Chi-restraints excluded: chain N residue 132 ILE Chi-restraints excluded: chain N residue 181 ASN Chi-restraints excluded: chain N residue 208 THR Chi-restraints excluded: chain N residue 211 GLU 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=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 440 random chunks: chunk 304 optimal weight: 8.9990 chunk 424 optimal weight: 0.4980 chunk 192 optimal weight: 0.9990 chunk 250 optimal weight: 0.7980 chunk 320 optimal weight: 0.2980 chunk 358 optimal weight: 3.9990 chunk 230 optimal weight: 3.9990 chunk 345 optimal weight: 6.9990 chunk 89 optimal weight: 0.1980 chunk 376 optimal weight: 2.9990 chunk 225 optimal weight: 10.0000 overall best weight: 0.5582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 183 GLN C 222 GLN ** D 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 261 HIS F 81 HIS G 185 HIS ** 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 ** both conformations clash, **PLEASE CHECK MANUALLY** J 160 ASN ** L 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 160 ASN M 179 GLN M 191 GLN ** M 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 181 ASN N 185 HIS ** N 314 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4366 r_free = 0.4366 target = 0.172724 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 58)----------------| | r_work = 0.3944 r_free = 0.3944 target = 0.139941 restraints weight = 71733.969| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.4003 r_free = 0.4003 target = 0.144527 restraints weight = 39244.617| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 40)----------------| | r_work = 0.4043 r_free = 0.4043 target = 0.147692 restraints weight = 25296.389| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 39)----------------| | r_work = 0.4070 r_free = 0.4070 target = 0.149824 restraints weight = 18197.368| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 42)----------------| | r_work = 0.4088 r_free = 0.4088 target = 0.151288 restraints weight = 14280.343| |-----------------------------------------------------------------------------| r_work (final): 0.4087 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6569 moved from start: 0.4545 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.081 37270 Z= 0.152 Angle : 0.822 16.367 50798 Z= 0.404 Chirality : 0.048 0.301 5678 Planarity : 0.005 0.055 6232 Dihedral : 16.428 97.848 5777 Min Nonbonded Distance : 2.319 Molprobity Statistics. All-atom Clashscore : 14.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.86 % Favored : 92.14 % Rotamer: Outliers : 6.98 % Allowed : 33.32 % Favored : 59.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.12 % 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: -1.76 (0.13), residues: 4326 helix: -0.39 (0.11), residues: 2338 sheet: -1.77 (0.27), residues: 476 loop : -2.06 (0.15), residues: 1512 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.014 0.001 ARG I 114 TYR 0.050 0.002 TYR H 212 PHE 0.031 0.002 PHE L 271 TRP 0.011 0.001 TRP F 284 HIS 0.028 0.001 HIS F 81 Details of bonding type rmsd/Z covalent geometry : bond 0.00357 / 0.15 (37268) covalent geometry : angle 0.82150 / 0.40 (50798) hydrogen bonds : bond 0.03644 / 2.47 ( 1481) hydrogen bonds : angle 4.29110 / 3.04 ( 4320) Misc. bond : bond 0.00054 / 0.03 ( 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 1581 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 262 poor density : 1319 time to evaluate : 1.330 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: A 26 LEU cc_start: 0.7488 (tt) cc_final: 0.6616 (pp) REVERT: A 29 MET cc_start: 0.7662 (mtp) cc_final: 0.7302 (mtp) REVERT: A 31 ARG cc_start: 0.7843 (OUTLIER) cc_final: 0.7461 (ttp80) REVERT: A 34 ASP cc_start: 0.6915 (m-30) cc_final: 0.6707 (m-30) REVERT: A 82 ILE cc_start: 0.7049 (OUTLIER) cc_final: 0.5669 (mm) REVERT: A 89 LYS cc_start: 0.8112 (mmmt) cc_final: 0.7621 (mmmt) REVERT: A 100 GLU cc_start: 0.7934 (OUTLIER) cc_final: 0.7340 (tt0) REVERT: A 117 LYS cc_start: 0.8424 (tmtt) cc_final: 0.8191 (tmtt) REVERT: A 129 LYS cc_start: 0.7986 (mmtt) cc_final: 0.7124 (mmtt) REVERT: A 153 ASN cc_start: 0.8773 (m110) cc_final: 0.8523 (m110) REVERT: A 154 TRP cc_start: 0.8330 (t60) cc_final: 0.8058 (t60) REVERT: A 157 MET cc_start: 0.8100 (ttp) cc_final: 0.7826 (ttp) REVERT: A 185 HIS cc_start: 0.7285 (t70) cc_final: 0.6902 (t-170) REVERT: A 212 TYR cc_start: 0.7629 (m-10) cc_final: 0.7351 (m-10) REVERT: A 241 ASN cc_start: 0.7172 (t0) cc_final: 0.6826 (t0) REVERT: B 11 ARG cc_start: 0.7447 (OUTLIER) cc_final: 0.6750 (tmt170) REVERT: B 13 LYS cc_start: 0.8587 (tptt) cc_final: 0.8251 (tptt) REVERT: B 17 VAL cc_start: 0.7352 (m) cc_final: 0.6932 (p) REVERT: B 24 LYS cc_start: 0.8216 (tttt) cc_final: 0.7907 (ttpt) REVERT: B 28 TYR cc_start: 0.8043 (m-10) cc_final: 0.7243 (m-10) REVERT: B 31 ARG cc_start: 0.7725 (ttt90) cc_final: 0.7410 (ttt90) REVERT: B 41 GLU cc_start: 0.7627 (tp30) cc_final: 0.7396 (tp30) REVERT: B 80 LEU cc_start: 0.8714 (mp) cc_final: 0.7676 (tt) REVERT: B 92 ASP cc_start: 0.7936 (t0) cc_final: 0.7571 (t0) REVERT: B 98 LEU cc_start: 0.7010 (tp) cc_final: 0.5985 (tp) REVERT: B 101 MET cc_start: 0.6927 (ptt) cc_final: 0.6586 (pmm) REVERT: B 109 GLU cc_start: 0.6124 (pm20) cc_final: 0.5750 (pm20) REVERT: B 111 ASP cc_start: 0.8208 (p0) cc_final: 0.7988 (p0) REVERT: B 123 ILE cc_start: 0.8890 (OUTLIER) cc_final: 0.8627 (tp) REVERT: B 129 LYS cc_start: 0.8271 (ttpp) cc_final: 0.7925 (ttpp) REVERT: B 131 ILE cc_start: 0.8641 (tp) cc_final: 0.8186 (tp) REVERT: B 132 ILE cc_start: 0.8731 (mp) cc_final: 0.8468 (mm) REVERT: B 135 GLU cc_start: 0.6766 (mm-30) cc_final: 0.6244 (mm-30) REVERT: B 151 VAL cc_start: 0.8581 (m) cc_final: 0.8306 (p) REVERT: B 157 MET cc_start: 0.7367 (ttp) cc_final: 0.6907 (ttp) REVERT: B 161 LYS cc_start: 0.7943 (mtmm) cc_final: 0.7096 (mtmm) REVERT: B 168 ILE cc_start: 0.7882 (mm) cc_final: 0.7546 (mt) REVERT: B 171 MET cc_start: 0.6695 (mmm) cc_final: 0.6377 (mmm) REVERT: B 179 GLN cc_start: 0.7974 (mp10) cc_final: 0.7373 (mp10) REVERT: B 185 HIS cc_start: 0.7504 (t70) cc_final: 0.6635 (t70) REVERT: B 210 LEU cc_start: 0.7749 (mt) cc_final: 0.7422 (tt) REVERT: B 248 LEU cc_start: 0.7304 (OUTLIER) cc_final: 0.6966 (tp) REVERT: B 258 ASP cc_start: 0.6792 (OUTLIER) cc_final: 0.6369 (m-30) REVERT: B 271 PHE cc_start: 0.7529 (t80) cc_final: 0.7118 (t80) REVERT: C 8 ARG cc_start: 0.7829 (mtm180) cc_final: 0.7428 (mtp85) REVERT: C 11 ARG cc_start: 0.7230 (OUTLIER) cc_final: 0.6994 (tmm-80) REVERT: C 14 ARG cc_start: 0.6347 (mtm110) cc_final: 0.6062 (mtm110) REVERT: C 29 MET cc_start: 0.7379 (mtp) cc_final: 0.6813 (mtp) REVERT: C 33 ARG cc_start: 0.7615 (ptm160) cc_final: 0.7348 (ptm160) REVERT: C 41 GLU cc_start: 0.7044 (OUTLIER) cc_final: 0.6811 (tt0) REVERT: C 44 CYS cc_start: 0.7449 (m) cc_final: 0.7201 (m) REVERT: C 61 LYS cc_start: 0.8432 (tppt) cc_final: 0.7974 (tppt) REVERT: C 95 ARG cc_start: 0.8282 (mtm110) cc_final: 0.8069 (ttp80) REVERT: C 98 LEU cc_start: 0.8317 (tp) cc_final: 0.7985 (tp) REVERT: C 101 MET cc_start: 0.7272 (ppp) cc_final: 0.6866 (ppp) REVERT: C 111 ASP cc_start: 0.6113 (m-30) cc_final: 0.5661 (m-30) REVERT: C 114 ARG cc_start: 0.7321 (ptp-170) cc_final: 0.6802 (ptp-170) REVERT: C 117 LYS cc_start: 0.8585 (tmtt) cc_final: 0.8347 (tmtt) REVERT: C 122 LEU cc_start: 0.8559 (OUTLIER) cc_final: 0.8247 (mt) REVERT: C 129 LYS cc_start: 0.8730 (mttp) cc_final: 0.7872 (mtmm) REVERT: C 134 ASP cc_start: 0.6820 (m-30) cc_final: 0.6397 (m-30) REVERT: C 135 GLU cc_start: 0.7022 (mm-30) cc_final: 0.6571 (mm-30) REVERT: C 137 GLN cc_start: 0.8158 (pm20) cc_final: 0.7450 (pm20) REVERT: C 146 ARG cc_start: 0.6997 (ptm-80) cc_final: 0.6770 (ptm-80) REVERT: C 153 ASN cc_start: 0.8416 (m-40) cc_final: 0.7512 (m-40) REVERT: C 156 LYS cc_start: 0.8222 (ttpp) cc_final: 0.7711 (ttmm) REVERT: C 166 ILE cc_start: 0.8365 (tp) cc_final: 0.7724 (pt) REVERT: C 191 GLN cc_start: 0.7999 (mp10) cc_final: 0.7227 (mp10) REVERT: C 194 LEU cc_start: 0.8219 (OUTLIER) cc_final: 0.7756 (tt) REVERT: C 199 TYR cc_start: 0.4318 (p90) cc_final: 0.4041 (p90) REVERT: C 211 GLU cc_start: 0.7212 (pp20) cc_final: 0.6890 (pp20) REVERT: C 241 ASN cc_start: 0.7512 (t0) cc_final: 0.7168 (t0) REVERT: C 251 GLN cc_start: 0.8141 (mm-40) cc_final: 0.7507 (mm110) REVERT: C 273 SER cc_start: 0.8204 (m) cc_final: 0.7814 (t) REVERT: C 279 ASP cc_start: 0.6443 (p0) cc_final: 0.4772 (t0) REVERT: D 8 ARG cc_start: 0.8003 (ptp-110) cc_final: 0.7588 (ptp-110) REVERT: D 29 MET cc_start: 0.7018 (OUTLIER) cc_final: 0.6601 (mmp) REVERT: D 31 ARG cc_start: 0.7352 (ttt90) cc_final: 0.7138 (ttp80) REVERT: D 33 ARG cc_start: 0.7801 (ttp-110) cc_final: 0.7555 (ttp-110) REVERT: D 36 SER cc_start: 0.8626 (m) cc_final: 0.7913 (p) REVERT: D 37 ASP cc_start: 0.7274 (p0) cc_final: 0.6930 (p0) REVERT: D 41 GLU cc_start: 0.7299 (OUTLIER) cc_final: 0.7028 (mp0) REVERT: D 60 LYS cc_start: 0.8054 (mmmt) cc_final: 0.7782 (mmtp) REVERT: D 61 LYS cc_start: 0.8437 (tppt) cc_final: 0.7638 (tppt) REVERT: D 62 TYR cc_start: 0.8888 (t80) cc_final: 0.8624 (t80) REVERT: D 64 ASN cc_start: 0.8651 (t0) cc_final: 0.8358 (t0) REVERT: D 87 ASN cc_start: 0.8438 (m110) cc_final: 0.7861 (m110) REVERT: D 114 ARG cc_start: 0.7247 (ptp-170) cc_final: 0.7014 (ptp-170) REVERT: D 117 LYS cc_start: 0.8350 (tmtt) cc_final: 0.7836 (tmtt) REVERT: D 121 GLU cc_start: 0.6870 (pp20) cc_final: 0.6661 (pp20) REVERT: D 148 LEU cc_start: 0.7616 (OUTLIER) cc_final: 0.7243 (pp) REVERT: D 173 TYR cc_start: 0.8141 (p90) cc_final: 0.7683 (p90) REVERT: D 191 GLN cc_start: 0.7502 (mp10) cc_final: 0.6772 (mp10) REVERT: D 211 GLU cc_start: 0.7590 (pp20) cc_final: 0.7168 (pp20) REVERT: D 212 TYR cc_start: 0.7449 (m-10) cc_final: 0.7089 (m-10) REVERT: D 213 LEU cc_start: 0.7850 (OUTLIER) cc_final: 0.7571 (tt) REVERT: D 237 PHE cc_start: 0.6976 (t80) cc_final: 0.6605 (t80) REVERT: D 241 ASN cc_start: 0.7567 (m-40) cc_final: 0.7327 (m-40) REVERT: D 258 ASP cc_start: 0.6871 (OUTLIER) cc_final: 0.6460 (m-30) REVERT: D 261 HIS cc_start: 0.6266 (m90) cc_final: 0.5783 (m-70) REVERT: D 265 THR cc_start: 0.6757 (OUTLIER) cc_final: 0.6341 (p) REVERT: D 271 PHE cc_start: 0.7879 (t80) cc_final: 0.7527 (t80) REVERT: D 275 LEU cc_start: 0.7660 (mt) cc_final: 0.7435 (tt) REVERT: D 279 ASP cc_start: 0.5605 (t0) cc_final: 0.5241 (t0) REVERT: D 296 GLU cc_start: 0.7096 (OUTLIER) cc_final: 0.6740 (tm-30) REVERT: D 308 TRP cc_start: 0.7745 (m100) cc_final: 0.7493 (m100) REVERT: E 24 LYS cc_start: 0.8157 (tmtt) cc_final: 0.7929 (tttp) REVERT: E 31 ARG cc_start: 0.8434 (ttt90) cc_final: 0.8114 (mtp85) REVERT: E 60 LYS cc_start: 0.8345 (mttm) cc_final: 0.7837 (mmtm) REVERT: E 61 LYS cc_start: 0.8272 (tppt) cc_final: 0.7921 (tppt) REVERT: E 107 LEU cc_start: 0.7967 (OUTLIER) cc_final: 0.7574 (pt) REVERT: E 118 ARG cc_start: 0.7789 (ttm170) cc_final: 0.7161 (mtp85) REVERT: E 129 LYS cc_start: 0.8361 (mmtt) cc_final: 0.8060 (mmtt) REVERT: E 146 ARG cc_start: 0.7564 (ptm160) cc_final: 0.7336 (ttt90) REVERT: E 156 LYS cc_start: 0.8109 (ttpp) cc_final: 0.7674 (ttpp) REVERT: E 175 LYS cc_start: 0.8512 (ptmt) cc_final: 0.7891 (ttpp) REVERT: E 176 VAL cc_start: 0.8493 (m) cc_final: 0.8093 (p) REVERT: E 191 GLN cc_start: 0.7010 (mt0) cc_final: 0.6459 (mt0) REVERT: E 195 ARG cc_start: 0.6728 (mtp-110) cc_final: 0.6394 (mtp180) REVERT: E 210 LEU cc_start: 0.8296 (mt) cc_final: 0.7841 (mt) REVERT: E 211 GLU cc_start: 0.7638 (OUTLIER) cc_final: 0.6805 (pp20) REVERT: E 212 TYR cc_start: 0.7520 (m-10) cc_final: 0.6754 (m-80) REVERT: E 233 LYS cc_start: 0.7427 (OUTLIER) cc_final: 0.7037 (pttm) REVERT: E 246 ARG cc_start: 0.8178 (tpt-90) cc_final: 0.7763 (tpp80) REVERT: E 257 ILE cc_start: 0.7426 (OUTLIER) cc_final: 0.7222 (tp) REVERT: E 261 HIS cc_start: 0.6264 (OUTLIER) cc_final: 0.5900 (t70) REVERT: E 265 THR cc_start: 0.6881 (OUTLIER) cc_final: 0.5813 (p) REVERT: E 276 THR cc_start: 0.7826 (t) cc_final: 0.7485 (m) REVERT: E 277 SER cc_start: 0.7951 (p) cc_final: 0.7667 (p) REVERT: E 282 ASN cc_start: 0.7402 (p0) cc_final: 0.7063 (p0) REVERT: F 5 ARG cc_start: 0.8138 (ttm-80) cc_final: 0.7858 (ttm170) REVERT: F 6 GLU cc_start: 0.7862 (pm20) cc_final: 0.7542 (tm-30) REVERT: F 11 ARG cc_start: 0.7167 (OUTLIER) cc_final: 0.6391 (tmt-80) REVERT: F 13 LYS cc_start: 0.8817 (tptt) cc_final: 0.8260 (tptm) REVERT: F 23 ARG cc_start: 0.8136 (mtm110) cc_final: 0.7715 (mtm-85) REVERT: F 26 LEU cc_start: 0.7701 (mt) cc_final: 0.7372 (pp) REVERT: F 29 MET cc_start: 0.7066 (mtp) cc_final: 0.6636 (mtp) REVERT: F 40 SER cc_start: 0.7950 (m) cc_final: 0.7654 (p) REVERT: F 45 MET cc_start: 0.7483 (ttp) cc_final: 0.7121 (ptp) REVERT: F 89 LYS cc_start: 0.7447 (mmmt) cc_final: 0.7161 (mmmt) REVERT: F 96 GLU cc_start: 0.7598 (pp20) cc_final: 0.7307 (pp20) REVERT: F 146 ARG cc_start: 0.7169 (ptm160) cc_final: 0.6534 (ptm160) REVERT: F 150 GLN cc_start: 0.7337 (mm-40) cc_final: 0.6628 (mp10) REVERT: F 153 ASN cc_start: 0.8169 (m110) cc_final: 0.7790 (m110) REVERT: F 155 LEU cc_start: 0.8633 (OUTLIER) cc_final: 0.8339 (mt) REVERT: F 156 LYS cc_start: 0.8329 (ttpp) cc_final: 0.7517 (tttp) REVERT: F 160 ASN cc_start: 0.8224 (m-40) cc_final: 0.7949 (m-40) REVERT: F 165 PRO cc_start: 0.8659 (Cg_endo) cc_final: 0.8423 (Cg_exo) REVERT: F 171 MET cc_start: 0.7059 (mmm) cc_final: 0.6397 (mmm) REVERT: F 175 LYS cc_start: 0.8031 (ptmt) cc_final: 0.7515 (ptmt) REVERT: F 191 GLN cc_start: 0.6255 (mp10) cc_final: 0.5792 (mp-120) REVERT: F 211 GLU cc_start: 0.6942 (pp20) cc_final: 0.6638 (tm-30) REVERT: F 237 PHE cc_start: 0.7450 (t80) cc_final: 0.6915 (t80) REVERT: F 255 GLU cc_start: 0.8133 (tt0) cc_final: 0.7860 (tt0) REVERT: F 269 PHE cc_start: 0.7034 (t80) cc_final: 0.6640 (t80) REVERT: F 271 PHE cc_start: 0.7565 (t80) cc_final: 0.7297 (t80) REVERT: G 11 ARG cc_start: 0.7580 (tmm-80) cc_final: 0.7105 (tmm-80) REVERT: G 14 ARG cc_start: 0.7762 (ptp-170) cc_final: 0.7539 (mpp-170) REVERT: G 29 MET cc_start: 0.6760 (mtp) cc_final: 0.6253 (mtp) REVERT: G 60 LYS cc_start: 0.8151 (mmmt) cc_final: 0.7611 (tptp) REVERT: G 61 LYS cc_start: 0.8177 (tppt) cc_final: 0.7223 (tppt) REVERT: G 95 ARG cc_start: 0.8452 (mtm110) cc_final: 0.8151 (mtm110) REVERT: G 121 GLU cc_start: 0.5737 (OUTLIER) cc_final: 0.5226 (pp20) REVERT: G 134 ASP cc_start: 0.5894 (OUTLIER) cc_final: 0.5361 (m-30) REVERT: G 141 GLU cc_start: 0.6719 (tp30) cc_final: 0.6375 (tp30) REVERT: G 171 MET cc_start: 0.7131 (mmm) cc_final: 0.6775 (mmm) REVERT: G 206 PHE cc_start: 0.6874 (p90) cc_final: 0.6599 (p90) REVERT: G 210 LEU cc_start: 0.8059 (mt) cc_final: 0.6514 (tt) REVERT: G 211 GLU cc_start: 0.8251 (tm-30) cc_final: 0.7776 (pp20) REVERT: G 214 ASP cc_start: 0.7380 (m-30) cc_final: 0.6918 (m-30) REVERT: G 241 ASN cc_start: 0.6765 (OUTLIER) cc_final: 0.6219 (p0) REVERT: G 255 GLU cc_start: 0.7926 (mt-10) cc_final: 0.6812 (mt-10) REVERT: G 285 LYS cc_start: 0.8884 (OUTLIER) cc_final: 0.8675 (tptt) REVERT: G 297 ASP cc_start: 0.5056 (OUTLIER) cc_final: 0.4846 (p0) REVERT: H 11 ARG cc_start: 0.7801 (OUTLIER) cc_final: 0.7249 (tmm-80) REVERT: H 60 LYS cc_start: 0.8620 (mmmt) cc_final: 0.7805 (mmmm) REVERT: H 101 MET cc_start: 0.4714 (ppp) cc_final: 0.4306 (ppp) REVERT: H 107 LEU cc_start: 0.6338 (OUTLIER) cc_final: 0.5751 (tt) REVERT: H 117 LYS cc_start: 0.8441 (tmtt) cc_final: 0.7878 (tmtt) REVERT: H 118 ARG cc_start: 0.7847 (ttm170) cc_final: 0.7071 (ttm170) REVERT: H 121 GLU cc_start: 0.6561 (pp20) cc_final: 0.6161 (pp20) REVERT: H 153 ASN cc_start: 0.8249 (m-40) cc_final: 0.7838 (m-40) REVERT: H 155 LEU cc_start: 0.8008 (OUTLIER) cc_final: 0.7787 (mp) REVERT: H 161 LYS cc_start: 0.8097 (ptmt) cc_final: 0.7868 (ptmm) REVERT: H 248 LEU cc_start: 0.7075 (OUTLIER) cc_final: 0.6584 (mp) REVERT: I 11 ARG cc_start: 0.7404 (OUTLIER) cc_final: 0.6922 (ttp80) REVERT: I 31 ARG cc_start: 0.7911 (mtm110) cc_final: 0.7711 (ttp80) REVERT: I 61 LYS cc_start: 0.8157 (tppt) cc_final: 0.7645 (tppt) REVERT: I 100 GLU cc_start: 0.7384 (OUTLIER) cc_final: 0.7083 (tm-30) REVERT: I 101 MET cc_start: 0.6603 (ppp) cc_final: 0.6197 (ppp) REVERT: I 114 ARG cc_start: 0.7695 (mtm180) cc_final: 0.6701 (mtm180) REVERT: I 117 LYS cc_start: 0.8422 (mttt) cc_final: 0.8130 (pttt) REVERT: I 132 ILE cc_start: 0.7667 (mm) cc_final: 0.7221 (tp) REVERT: I 135 GLU cc_start: 0.5208 (mm-30) cc_final: 0.4844 (mm-30) REVERT: I 150 GLN cc_start: 0.6873 (mp10) cc_final: 0.6637 (mp10) REVERT: I 153 ASN cc_start: 0.7991 (m-40) cc_final: 0.7783 (m-40) REVERT: I 156 LYS cc_start: 0.8550 (ttpp) cc_final: 0.8228 (ttpp) REVERT: I 161 LYS cc_start: 0.8361 (mtmm) cc_final: 0.7875 (ttmm) REVERT: I 171 MET cc_start: 0.7350 (mmm) cc_final: 0.7139 (mmm) REVERT: I 247 ASN cc_start: 0.7540 (t0) cc_final: 0.7312 (t0) REVERT: I 258 ASP cc_start: 0.6606 (OUTLIER) cc_final: 0.6302 (m-30) REVERT: I 271 PHE cc_start: 0.7536 (t80) cc_final: 0.6776 (t80) REVERT: I 280 LYS cc_start: 0.8479 (mmtm) cc_final: 0.8118 (mmtm) REVERT: I 299 LEU cc_start: 0.7978 (OUTLIER) cc_final: 0.7737 (mp) REVERT: J 29 MET cc_start: 0.7396 (mtp) cc_final: 0.6774 (mtp) REVERT: J 60 LYS cc_start: 0.8188 (mmmt) cc_final: 0.7757 (mmmm) REVERT: J 83 GLU cc_start: 0.6203 (pm20) cc_final: 0.5597 (pm20) REVERT: J 84 LEU cc_start: 0.8724 (tp) cc_final: 0.8283 (tp) REVERT: J 89 LYS cc_start: 0.8264 (mmmt) cc_final: 0.7726 (ttmm) REVERT: J 96 GLU cc_start: 0.7187 (tt0) cc_final: 0.6540 (tt0) REVERT: J 117 LYS cc_start: 0.8443 (tmtt) cc_final: 0.8231 (tmtt) REVERT: J 118 ARG cc_start: 0.7749 (ttm170) cc_final: 0.7323 (ttm170) REVERT: J 122 LEU cc_start: 0.8612 (OUTLIER) cc_final: 0.8295 (mp) REVERT: J 142 GLU cc_start: 0.6360 (mt-10) cc_final: 0.6079 (mt-10) REVERT: J 151 VAL cc_start: 0.8819 (m) cc_final: 0.8527 (t) REVERT: J 156 LYS cc_start: 0.8138 (ttpp) cc_final: 0.7554 (ttmm) REVERT: J 157 MET cc_start: 0.7542 (ttp) cc_final: 0.7135 (ttp) REVERT: J 158 ILE cc_start: 0.8256 (tp) cc_final: 0.7958 (tp) REVERT: J 161 LYS cc_start: 0.8482 (mtmm) cc_final: 0.7792 (mtmm) REVERT: J 175 LYS cc_start: 0.8305 (ptmt) cc_final: 0.7897 (ptmt) REVERT: J 181 ASN cc_start: 0.8485 (t0) cc_final: 0.7961 (t0) REVERT: J 193 GLU cc_start: 0.6942 (tp30) cc_final: 0.6571 (tp30) REVERT: J 207 LYS cc_start: 0.8932 (mmtm) cc_final: 0.8656 (mmtm) REVERT: J 217 LEU cc_start: 0.7929 (OUTLIER) cc_final: 0.7656 (mt) REVERT: J 232 LYS cc_start: 0.8396 (mmtm) cc_final: 0.7921 (mmtm) REVERT: J 255 GLU cc_start: 0.7327 (mt-10) cc_final: 0.7050 (mt-10) REVERT: J 271 PHE cc_start: 0.7171 (t80) cc_final: 0.6825 (t80) REVERT: J 274 LYS cc_start: 0.8730 (mttt) cc_final: 0.8056 (mtmm) REVERT: K 16 PHE cc_start: 0.7389 (t80) cc_final: 0.6952 (t80) REVERT: K 22 VAL cc_start: 0.8088 (t) cc_final: 0.7819 (p) REVERT: K 26 LEU cc_start: 0.8695 (mt) cc_final: 0.8288 (mt) REVERT: K 29 MET cc_start: 0.7113 (mtp) cc_final: 0.6567 (mtp) REVERT: K 39 GLU cc_start: 0.6208 (mm-30) cc_final: 0.5979 (mm-30) REVERT: K 60 LYS cc_start: 0.8327 (mmmt) cc_final: 0.7841 (mmmt) REVERT: K 61 LYS cc_start: 0.8402 (tppt) cc_final: 0.7915 (tppt) REVERT: K 62 TYR cc_start: 0.8357 (t80) cc_final: 0.7827 (t80) REVERT: K 86 ASP cc_start: 0.7219 (t70) cc_final: 0.6941 (t70) REVERT: K 89 LYS cc_start: 0.8423 (mmmt) cc_final: 0.8132 (mmtm) REVERT: K 98 LEU cc_start: 0.8147 (tp) cc_final: 0.7715 (tt) REVERT: K 117 LYS cc_start: 0.8554 (tmtt) cc_final: 0.8059 (tmtt) REVERT: K 118 ARG cc_start: 0.7552 (ttm170) cc_final: 0.7067 (ttm170) REVERT: K 135 GLU cc_start: 0.6271 (mm-30) cc_final: 0.5841 (mm-30) REVERT: K 137 GLN cc_start: 0.8131 (pm20) cc_final: 0.7284 (pm20) REVERT: K 150 GLN cc_start: 0.8508 (mp10) cc_final: 0.8158 (mp10) REVERT: K 156 LYS cc_start: 0.8126 (tttt) cc_final: 0.7863 (tttp) REVERT: K 157 MET cc_start: 0.7656 (ttp) cc_final: 0.7334 (ttp) REVERT: K 171 MET cc_start: 0.7466 (mmm) cc_final: 0.7117 (mmm) REVERT: K 173 TYR cc_start: 0.8483 (p90) cc_final: 0.8015 (p90) REVERT: K 179 GLN cc_start: 0.7941 (OUTLIER) cc_final: 0.7463 (mp10) REVERT: K 187 ARG cc_start: 0.7263 (ttm170) cc_final: 0.6996 (ttm170) REVERT: K 208 THR cc_start: 0.7581 (p) cc_final: 0.7356 (t) REVERT: K 243 ARG cc_start: 0.7745 (ttm-80) cc_final: 0.7250 (ttm-80) REVERT: K 285 LYS cc_start: 0.8109 (tptt) cc_final: 0.7859 (tptm) REVERT: K 308 TRP cc_start: 0.7925 (m100) cc_final: 0.7513 (m100) REVERT: L 16 PHE cc_start: 0.7577 (t80) cc_final: 0.7316 (t80) REVERT: L 23 ARG cc_start: 0.7800 (mtm-85) cc_final: 0.7559 (mpp80) REVERT: L 29 MET cc_start: 0.7875 (mtp) cc_final: 0.6402 (mtp) REVERT: L 41 GLU cc_start: 0.7448 (OUTLIER) cc_final: 0.7189 (tt0) REVERT: L 60 LYS cc_start: 0.8555 (mmmt) cc_final: 0.7875 (mmmt) REVERT: L 62 TYR cc_start: 0.7572 (t80) cc_final: 0.6856 (t80) REVERT: L 64 ASN cc_start: 0.8359 (t0) cc_final: 0.8110 (t0) REVERT: L 89 LYS cc_start: 0.7397 (mmmt) cc_final: 0.7127 (mmmt) REVERT: L 118 ARG cc_start: 0.7371 (OUTLIER) cc_final: 0.6842 (mtm180) REVERT: L 131 ILE cc_start: 0.7489 (OUTLIER) cc_final: 0.6925 (pt) REVERT: L 135 GLU cc_start: 0.5753 (mm-30) cc_final: 0.5370 (mm-30) REVERT: L 151 VAL cc_start: 0.8180 (p) cc_final: 0.7841 (t) REVERT: L 156 LYS cc_start: 0.7931 (ttpp) cc_final: 0.7402 (ttmm) REVERT: L 175 LYS cc_start: 0.8061 (ptmt) cc_final: 0.7600 (ptpp) REVERT: L 212 TYR cc_start: 0.7681 (m-10) cc_final: 0.7389 (m-80) REVERT: L 235 TYR cc_start: 0.7059 (t80) cc_final: 0.6346 (t80) REVERT: L 241 ASN cc_start: 0.8199 (t0) cc_final: 0.7773 (t0) REVERT: L 255 GLU cc_start: 0.7702 (mt-10) cc_final: 0.6835 (mt-10) REVERT: L 279 ASP cc_start: 0.7183 (p0) cc_final: 0.5760 (t0) REVERT: M 28 TYR cc_start: 0.7863 (m-10) cc_final: 0.6977 (m-10) REVERT: M 29 MET cc_start: 0.6808 (mtp) cc_final: 0.6186 (mtp) REVERT: M 55 LYS cc_start: 0.8104 (mtmt) cc_final: 0.7844 (mttp) REVERT: M 60 LYS cc_start: 0.8532 (mmmt) cc_final: 0.8193 (mmmt) REVERT: M 61 LYS cc_start: 0.8232 (tppt) cc_final: 0.7729 (tppt) REVERT: M 62 TYR cc_start: 0.7830 (t80) cc_final: 0.7005 (t80) REVERT: M 84 LEU cc_start: 0.7747 (mt) cc_final: 0.7236 (mt) REVERT: M 101 MET cc_start: 0.6306 (ppp) cc_final: 0.5737 (ppp) REVERT: M 114 ARG cc_start: 0.7732 (tpt170) cc_final: 0.7380 (tpt170) REVERT: M 118 ARG cc_start: 0.7934 (OUTLIER) cc_final: 0.7331 (ttp-170) REVERT: M 133 ILE cc_start: 0.8714 (OUTLIER) cc_final: 0.7609 (mp) REVERT: M 136 PHE cc_start: 0.7410 (t80) cc_final: 0.6915 (t80) REVERT: M 146 ARG cc_start: 0.7697 (tmm160) cc_final: 0.7487 (ttp80) REVERT: M 153 ASN cc_start: 0.6772 (m-40) cc_final: 0.5715 (m-40) REVERT: M 154 TRP cc_start: 0.7491 (t60) cc_final: 0.7140 (t60) REVERT: M 159 LEU cc_start: 0.7713 (tt) cc_final: 0.7457 (pp) REVERT: M 171 MET cc_start: 0.7170 (mmm) cc_final: 0.6870 (mmm) REVERT: M 178 LEU cc_start: 0.8427 (OUTLIER) cc_final: 0.8189 (mp) REVERT: M 192 VAL cc_start: 0.7330 (m) cc_final: 0.6958 (p) REVERT: M 206 PHE cc_start: 0.7492 (t80) cc_final: 0.7062 (t80) REVERT: M 208 THR cc_start: 0.7574 (OUTLIER) cc_final: 0.6231 (t) REVERT: M 210 LEU cc_start: 0.8438 (mt) cc_final: 0.7897 (mt) REVERT: M 211 GLU cc_start: 0.7725 (pp20) cc_final: 0.6109 (pp20) REVERT: M 212 TYR cc_start: 0.7137 (m-10) cc_final: 0.6315 (m-80) REVERT: M 215 LYS cc_start: 0.8533 (OUTLIER) cc_final: 0.8272 (pttt) REVERT: M 220 GLU cc_start: 0.6140 (OUTLIER) cc_final: 0.5747 (pm20) REVERT: M 232 LYS cc_start: 0.7906 (tttp) cc_final: 0.7695 (tttp) REVERT: M 235 TYR cc_start: 0.7178 (t80) cc_final: 0.6635 (t80) REVERT: M 241 ASN cc_start: 0.7096 (t0) cc_final: 0.6823 (t0) REVERT: M 245 LEU cc_start: 0.8189 (tt) cc_final: 0.7741 (pp) REVERT: M 248 LEU cc_start: 0.8722 (OUTLIER) cc_final: 0.8092 (tp) REVERT: M 255 GLU cc_start: 0.6869 (mt-10) cc_final: 0.6495 (mt-10) REVERT: M 271 PHE cc_start: 0.7285 (t80) cc_final: 0.6401 (t80) REVERT: M 274 LYS cc_start: 0.8677 (mttt) cc_final: 0.8115 (mmmt) REVERT: M 275 LEU cc_start: 0.8805 (OUTLIER) cc_final: 0.7837 (mp) REVERT: M 285 LYS cc_start: 0.8844 (tptt) cc_final: 0.8378 (mmtt) REVERT: N 29 MET cc_start: 0.7552 (mtp) cc_final: 0.7315 (mtp) REVERT: N 41 GLU cc_start: 0.6128 (OUTLIER) cc_final: 0.5706 (tp30) REVERT: N 89 LYS cc_start: 0.7527 (mmmt) cc_final: 0.7196 (mmmt) REVERT: N 95 ARG cc_start: 0.7990 (ttp-110) cc_final: 0.7695 (ttm110) REVERT: N 209 PHE cc_start: 0.6936 (t80) cc_final: 0.6526 (t80) REVERT: N 212 TYR cc_start: 0.8042 (m-10) cc_final: 0.7768 (m-80) REVERT: N 237 PHE cc_start: 0.6253 (t80) cc_final: 0.5687 (t80) REVERT: N 242 MET cc_start: 0.6574 (tmm) cc_final: 0.6223 (tmm) REVERT: N 243 ARG cc_start: 0.7945 (mtp85) cc_final: 0.7666 (mmm-85) REVERT: N 271 PHE cc_start: 0.7218 (t80) cc_final: 0.6899 (t80) REVERT: N 300 ARG cc_start: 0.6750 (tpp80) cc_final: 0.6483 (tpp80) outliers start: 262 outliers final: 160 residues processed: 1462 average time/residue: 0.2488 time to fit residues: 562.9550 Evaluate side-chains 1499 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 214 poor density : 1285 time to evaluate : 1.240 ------------------------------------------------------------------------------- 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 77 ILE Chi-restraints excluded: chain A residue 79 VAL Chi-restraints excluded: chain A residue 82 ILE Chi-restraints excluded: chain A residue 100 GLU Chi-restraints excluded: chain A residue 115 LEU Chi-restraints excluded: chain A residue 155 LEU Chi-restraints excluded: chain A residue 168 ILE Chi-restraints excluded: chain A residue 189 SER 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 96 GLU Chi-restraints excluded: chain B residue 105 LEU Chi-restraints excluded: chain B residue 123 ILE Chi-restraints excluded: chain B residue 173 TYR Chi-restraints excluded: chain B residue 175 LYS 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 38 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 105 LEU 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 159 LEU Chi-restraints excluded: chain C residue 161 LYS Chi-restraints excluded: chain C residue 175 LYS Chi-restraints excluded: chain C residue 183 GLN Chi-restraints excluded: chain C residue 194 LEU Chi-restraints excluded: chain C residue 208 THR 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 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 51 SER Chi-restraints excluded: chain D residue 116 THR Chi-restraints excluded: chain D residue 131 ILE Chi-restraints excluded: chain D residue 148 LEU 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 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 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 105 LEU Chi-restraints excluded: chain E residue 107 LEU Chi-restraints excluded: chain E residue 116 THR 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 140 VAL Chi-restraints excluded: chain E residue 148 LEU Chi-restraints excluded: chain E residue 185 HIS 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 228 GLU Chi-restraints excluded: chain E residue 233 LYS Chi-restraints excluded: chain E residue 257 ILE Chi-restraints excluded: chain E residue 258 ASP Chi-restraints excluded: chain E residue 261 HIS Chi-restraints excluded: chain E residue 265 THR 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 11 ARG Chi-restraints excluded: chain F residue 64 ASN 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 155 LEU Chi-restraints excluded: chain F residue 166 ILE 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 285 LYS Chi-restraints excluded: chain F residue 300 ARG Chi-restraints excluded: chain G residue 82 ILE Chi-restraints excluded: chain G residue 92 ASP 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 123 ILE 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 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 285 LYS 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 17 VAL 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 107 LEU Chi-restraints excluded: chain H residue 119 LEU Chi-restraints excluded: chain H residue 134 ASP Chi-restraints excluded: chain H residue 155 LEU Chi-restraints excluded: chain H residue 158 ILE 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 H residue 297 ASP 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 98 LEU Chi-restraints excluded: chain I residue 100 GLU Chi-restraints excluded: chain I residue 110 THR Chi-restraints excluded: chain I residue 133 ILE Chi-restraints excluded: chain I residue 175 LYS 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 I residue 299 LEU Chi-restraints excluded: chain J residue 81 HIS Chi-restraints excluded: chain J residue 100 GLU Chi-restraints excluded: chain J residue 101 MET Chi-restraints excluded: chain J residue 116 THR Chi-restraints excluded: chain J residue 122 LEU Chi-restraints excluded: chain J residue 131 ILE Chi-restraints excluded: chain J residue 147 VAL Chi-restraints excluded: chain J residue 189 SER Chi-restraints excluded: chain J residue 208 THR Chi-restraints excluded: chain J residue 217 LEU 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 K residue 19 THR Chi-restraints excluded: chain K residue 33 ARG Chi-restraints excluded: chain K residue 64 ASN 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 158 ILE Chi-restraints excluded: chain K residue 179 GLN Chi-restraints excluded: chain K residue 231 GLN Chi-restraints excluded: chain K residue 275 LEU Chi-restraints excluded: chain K residue 280 LYS Chi-restraints excluded: chain L residue 41 GLU Chi-restraints excluded: chain L residue 63 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 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 248 LEU Chi-restraints excluded: chain L residue 249 ILE Chi-restraints excluded: chain L residue 254 ILE Chi-restraints excluded: chain L residue 262 GLU Chi-restraints excluded: chain M residue 79 VAL Chi-restraints excluded: chain M residue 82 ILE Chi-restraints excluded: chain M residue 107 LEU 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 162 THR Chi-restraints excluded: chain M residue 178 LEU Chi-restraints excluded: chain M residue 179 GLN Chi-restraints excluded: chain M residue 184 LEU 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 220 GLU 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 173 TYR 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 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: 0.6980 chunk 101 optimal weight: 1.9990 chunk 55 optimal weight: 3.9990 chunk 397 optimal weight: 9.9990 chunk 214 optimal weight: 0.5980 chunk 83 optimal weight: 1.9990 chunk 2 optimal weight: 0.9990 chunk 254 optimal weight: 0.9990 chunk 433 optimal weight: 0.2980 chunk 115 optimal weight: 1.9990 chunk 173 optimal weight: 2.9990 overall best weight: 0.7184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 183 GLN B 251 GLN C 183 GLN C 222 GLN D 81 HIS ** D 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 261 HIS 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** I 183 GLN J 87 ASN J 145 ASN ** L 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 81 HIS ** L 183 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 137 GLN ** 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: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4367 r_free = 0.4367 target = 0.172510 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3943 r_free = 0.3943 target = 0.139455 restraints weight = 71545.952| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 47)----------------| | r_work = 0.4004 r_free = 0.4004 target = 0.144179 restraints weight = 39238.084| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.4043 r_free = 0.4043 target = 0.147297 restraints weight = 25145.097| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 38)----------------| | r_work = 0.4071 r_free = 0.4071 target = 0.149459 restraints weight = 18043.436| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 36)----------------| | r_work = 0.4088 r_free = 0.4088 target = 0.150814 restraints weight = 14159.557| |-----------------------------------------------------------------------------| r_work (final): 0.4078 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6580 moved from start: 0.4744 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.060 37270 Z= 0.152 Angle : 0.821 18.593 50798 Z= 0.405 Chirality : 0.047 0.253 5678 Planarity : 0.005 0.065 6232 Dihedral : 16.126 95.069 5734 Min Nonbonded Distance : 2.409 Molprobity Statistics. All-atom Clashscore : 15.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.84 % Favored : 92.16 % Rotamer: Outliers : 6.77 % Allowed : 33.74 % Favored : 59.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % 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: -1.64 (0.13), residues: 4326 helix: -0.28 (0.11), residues: 2338 sheet: -1.76 (0.27), residues: 476 loop : -2.00 (0.15), residues: 1512 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.001 ARG J 114 TYR 0.049 0.002 TYR H 212 PHE 0.039 0.002 PHE L 271 TRP 0.010 0.001 TRP B 154 HIS 0.011 0.001 HIS N 185 Details of bonding type rmsd/Z covalent geometry : bond 0.00351 / 0.15 (37268) covalent geometry : angle 0.82075 / 0.40 (50798) hydrogen bonds : bond 0.03566 / 2.39 ( 1481) hydrogen bonds : angle 4.28242 / 3.05 ( 4320) Misc. bond : bond 0.00052 / 0.03 ( 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 1555 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 254 poor density : 1301 time to evaluate : 1.212 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: A 9 ILE cc_start: 0.6791 (OUTLIER) cc_final: 0.6428 (mt) REVERT: A 26 LEU cc_start: 0.7556 (tt) cc_final: 0.6641 (pp) REVERT: A 29 MET cc_start: 0.7617 (mtp) cc_final: 0.7402 (mtp) REVERT: A 31 ARG cc_start: 0.7725 (OUTLIER) cc_final: 0.7411 (ttp80) REVERT: A 34 ASP cc_start: 0.6947 (m-30) cc_final: 0.6728 (m-30) REVERT: A 60 LYS cc_start: 0.8218 (mttt) cc_final: 0.7851 (mttt) REVERT: A 77 ILE cc_start: 0.7047 (OUTLIER) cc_final: 0.6836 (pt) REVERT: A 89 LYS cc_start: 0.8096 (mmmt) cc_final: 0.7613 (mmmt) REVERT: A 95 ARG cc_start: 0.7932 (ptt180) cc_final: 0.7338 (ttp-170) REVERT: A 114 ARG cc_start: 0.6290 (mtm-85) cc_final: 0.6067 (ptt-90) REVERT: A 117 LYS cc_start: 0.8439 (tmtt) cc_final: 0.8213 (tmtt) REVERT: A 129 LYS cc_start: 0.7995 (mmtt) cc_final: 0.7098 (mmtt) REVERT: A 153 ASN cc_start: 0.8722 (m110) cc_final: 0.8448 (m110) REVERT: A 154 TRP cc_start: 0.8342 (t60) cc_final: 0.8079 (t60) REVERT: A 157 MET cc_start: 0.8091 (ttp) cc_final: 0.7811 (ttp) REVERT: A 181 ASN cc_start: 0.7211 (t0) cc_final: 0.6540 (m-40) REVERT: A 212 TYR cc_start: 0.7844 (m-10) cc_final: 0.7506 (m-10) REVERT: A 241 ASN cc_start: 0.7161 (t0) cc_final: 0.6809 (t0) REVERT: B 11 ARG cc_start: 0.7437 (OUTLIER) cc_final: 0.6709 (tmt170) REVERT: B 13 LYS cc_start: 0.8576 (tptt) cc_final: 0.8263 (tptt) REVERT: B 17 VAL cc_start: 0.7361 (m) cc_final: 0.6949 (p) REVERT: B 24 LYS cc_start: 0.8274 (tttt) cc_final: 0.7909 (ttpt) REVERT: B 28 TYR cc_start: 0.7955 (m-10) cc_final: 0.7273 (m-10) REVERT: B 31 ARG cc_start: 0.7697 (ttt90) cc_final: 0.7292 (ttt90) REVERT: B 41 GLU cc_start: 0.7539 (tp30) cc_final: 0.7257 (tp30) REVERT: B 80 LEU cc_start: 0.8658 (mp) cc_final: 0.7595 (tt) REVERT: B 92 ASP cc_start: 0.7921 (t0) cc_final: 0.7573 (t0) REVERT: B 98 LEU cc_start: 0.6971 (tp) cc_final: 0.5913 (tp) REVERT: B 101 MET cc_start: 0.6818 (ptt) cc_final: 0.6483 (pmm) REVERT: B 109 GLU cc_start: 0.6210 (pm20) cc_final: 0.5925 (pm20) REVERT: B 111 ASP cc_start: 0.8066 (p0) cc_final: 0.7845 (p0) REVERT: B 123 ILE cc_start: 0.8930 (OUTLIER) cc_final: 0.8674 (tp) REVERT: B 129 LYS cc_start: 0.8275 (ttpp) cc_final: 0.7898 (ttpp) REVERT: B 131 ILE cc_start: 0.8550 (OUTLIER) cc_final: 0.8211 (tp) REVERT: B 135 GLU cc_start: 0.6881 (mm-30) cc_final: 0.6424 (mm-30) REVERT: B 151 VAL cc_start: 0.8516 (m) cc_final: 0.8164 (p) REVERT: B 157 MET cc_start: 0.7320 (ttp) cc_final: 0.6860 (ttp) REVERT: B 161 LYS cc_start: 0.7939 (mtmm) cc_final: 0.7093 (mtmm) REVERT: B 168 ILE cc_start: 0.7944 (mm) cc_final: 0.7743 (mt) REVERT: B 171 MET cc_start: 0.6670 (mmm) cc_final: 0.6413 (mmm) REVERT: B 179 GLN cc_start: 0.8012 (mp10) cc_final: 0.7341 (mp10) REVERT: B 185 HIS cc_start: 0.7562 (t70) cc_final: 0.6660 (t70) REVERT: B 210 LEU cc_start: 0.7751 (mt) cc_final: 0.7407 (tt) REVERT: B 248 LEU cc_start: 0.7350 (OUTLIER) cc_final: 0.6946 (tp) REVERT: B 258 ASP cc_start: 0.6793 (OUTLIER) cc_final: 0.6387 (m-30) REVERT: B 271 PHE cc_start: 0.7526 (t80) cc_final: 0.7119 (t80) REVERT: C 8 ARG cc_start: 0.7844 (mtm180) cc_final: 0.7434 (mtp85) REVERT: C 16 PHE cc_start: 0.7381 (t80) cc_final: 0.6974 (t80) REVERT: C 29 MET cc_start: 0.7368 (mtp) cc_final: 0.7037 (mtp) REVERT: C 41 GLU cc_start: 0.7051 (OUTLIER) cc_final: 0.6789 (tt0) REVERT: C 44 CYS cc_start: 0.7451 (m) cc_final: 0.7189 (m) REVERT: C 61 LYS cc_start: 0.8439 (tppt) cc_final: 0.8037 (tppt) REVERT: C 95 ARG cc_start: 0.8250 (mtm110) cc_final: 0.7956 (mtm-85) REVERT: C 98 LEU cc_start: 0.8326 (tp) cc_final: 0.8024 (tp) REVERT: C 101 MET cc_start: 0.7302 (ppp) cc_final: 0.6874 (ppp) REVERT: C 111 ASP cc_start: 0.5918 (m-30) cc_final: 0.5518 (m-30) REVERT: C 114 ARG cc_start: 0.7357 (ptp-170) cc_final: 0.6786 (ptp-170) REVERT: C 117 LYS cc_start: 0.8596 (tmtt) cc_final: 0.8390 (tmtt) REVERT: C 121 GLU cc_start: 0.7832 (OUTLIER) cc_final: 0.7395 (pp20) REVERT: C 122 LEU cc_start: 0.8557 (OUTLIER) cc_final: 0.7686 (mt) REVERT: C 134 ASP cc_start: 0.6832 (m-30) cc_final: 0.6386 (m-30) REVERT: C 135 GLU cc_start: 0.7017 (mm-30) cc_final: 0.6594 (mm-30) REVERT: C 137 GLN cc_start: 0.8134 (pm20) cc_final: 0.7678 (pm20) REVERT: C 153 ASN cc_start: 0.8424 (m-40) cc_final: 0.7062 (m-40) REVERT: C 156 LYS cc_start: 0.8248 (ttpp) cc_final: 0.7681 (ttmm) REVERT: C 166 ILE cc_start: 0.8371 (tp) cc_final: 0.7728 (pt) REVERT: C 183 GLN cc_start: 0.7775 (OUTLIER) cc_final: 0.7542 (mp10) REVERT: C 187 ARG cc_start: 0.7493 (ttm110) cc_final: 0.7212 (ttm110) REVERT: C 191 GLN cc_start: 0.8044 (mp10) cc_final: 0.7281 (mp10) REVERT: C 194 LEU cc_start: 0.7994 (OUTLIER) cc_final: 0.7550 (tt) REVERT: C 211 GLU cc_start: 0.7262 (OUTLIER) cc_final: 0.6920 (pp20) REVERT: C 241 ASN cc_start: 0.7658 (t0) cc_final: 0.7307 (t0) REVERT: C 251 GLN cc_start: 0.8072 (mm-40) cc_final: 0.7372 (mm110) REVERT: C 273 SER cc_start: 0.8178 (m) cc_final: 0.7649 (p) REVERT: C 279 ASP cc_start: 0.6438 (p0) cc_final: 0.4791 (t0) REVERT: D 8 ARG cc_start: 0.7999 (ptp-110) cc_final: 0.7341 (ptp-110) REVERT: D 29 MET cc_start: 0.7013 (OUTLIER) cc_final: 0.6582 (mmp) REVERT: D 31 ARG cc_start: 0.7412 (ttt90) cc_final: 0.7173 (ttp80) REVERT: D 36 SER cc_start: 0.8645 (m) cc_final: 0.7934 (p) REVERT: D 37 ASP cc_start: 0.7295 (p0) cc_final: 0.6948 (p0) REVERT: D 41 GLU cc_start: 0.7288 (OUTLIER) cc_final: 0.7074 (mp0) REVERT: D 60 LYS cc_start: 0.8086 (mmmt) cc_final: 0.7775 (mmtp) REVERT: D 61 LYS cc_start: 0.8451 (tppt) cc_final: 0.7630 (tppt) REVERT: D 62 TYR cc_start: 0.8872 (t80) cc_final: 0.8600 (t80) REVERT: D 64 ASN cc_start: 0.8664 (t0) cc_final: 0.8381 (t0) REVERT: D 86 ASP cc_start: 0.6928 (t70) cc_final: 0.6636 (t70) REVERT: D 87 ASN cc_start: 0.8449 (m110) cc_final: 0.8185 (m110) REVERT: D 96 GLU cc_start: 0.7693 (pp20) cc_final: 0.7437 (tt0) REVERT: D 114 ARG cc_start: 0.7262 (ptp-170) cc_final: 0.7056 (ptp-170) REVERT: D 117 LYS cc_start: 0.8360 (tmtt) cc_final: 0.7757 (tmtt) REVERT: D 164 CYS cc_start: 0.7323 (t) cc_final: 0.6774 (t) REVERT: D 173 TYR cc_start: 0.8150 (p90) cc_final: 0.7676 (p90) REVERT: D 181 ASN cc_start: 0.8062 (t0) cc_final: 0.7823 (t0) REVERT: D 191 GLN cc_start: 0.7494 (mp10) cc_final: 0.6769 (mp10) REVERT: D 211 GLU cc_start: 0.7595 (pp20) cc_final: 0.7163 (pp20) REVERT: D 212 TYR cc_start: 0.7495 (m-10) cc_final: 0.7156 (m-10) REVERT: D 213 LEU cc_start: 0.7993 (OUTLIER) cc_final: 0.7693 (tt) REVERT: D 237 PHE cc_start: 0.6974 (t80) cc_final: 0.6614 (t80) REVERT: D 241 ASN cc_start: 0.7546 (m-40) cc_final: 0.7277 (m-40) REVERT: D 258 ASP cc_start: 0.6895 (OUTLIER) cc_final: 0.6483 (m-30) REVERT: D 261 HIS cc_start: 0.6286 (m90) cc_final: 0.5845 (m-70) REVERT: D 265 THR cc_start: 0.6763 (OUTLIER) cc_final: 0.6320 (p) REVERT: D 271 PHE cc_start: 0.7869 (t80) cc_final: 0.7475 (t80) REVERT: D 275 LEU cc_start: 0.7715 (mt) cc_final: 0.7499 (tt) REVERT: D 279 ASP cc_start: 0.5667 (t0) cc_final: 0.5396 (t0) REVERT: D 296 GLU cc_start: 0.7002 (OUTLIER) cc_final: 0.6702 (tm-30) REVERT: D 308 TRP cc_start: 0.7738 (m100) cc_final: 0.6854 (m100) REVERT: E 24 LYS cc_start: 0.8188 (tmtt) cc_final: 0.7956 (tttp) REVERT: E 31 ARG cc_start: 0.8419 (ttt90) cc_final: 0.8122 (mtp85) REVERT: E 41 GLU cc_start: 0.7224 (OUTLIER) cc_final: 0.6803 (tp30) REVERT: E 60 LYS cc_start: 0.8351 (mttm) cc_final: 0.7932 (mmtp) REVERT: E 61 LYS cc_start: 0.8267 (tppt) cc_final: 0.7929 (tppt) REVERT: E 100 GLU cc_start: 0.8005 (tm-30) cc_final: 0.7387 (tm-30) REVERT: E 109 GLU cc_start: 0.7194 (pp20) cc_final: 0.6912 (pm20) REVERT: E 114 ARG cc_start: 0.7322 (ptp-110) cc_final: 0.6730 (mtp85) REVERT: E 118 ARG cc_start: 0.7808 (ttm170) cc_final: 0.7314 (ttm-80) REVERT: E 129 LYS cc_start: 0.8383 (mmtt) cc_final: 0.8069 (mmtt) REVERT: E 146 ARG cc_start: 0.7577 (ptm160) cc_final: 0.7359 (ttt90) REVERT: E 150 GLN cc_start: 0.7730 (mp10) cc_final: 0.7440 (mp10) REVERT: E 175 LYS cc_start: 0.8516 (ptmt) cc_final: 0.7800 (ttpp) REVERT: E 176 VAL cc_start: 0.8517 (m) cc_final: 0.8117 (p) REVERT: E 191 GLN cc_start: 0.6992 (mt0) cc_final: 0.6422 (mt0) REVERT: E 195 ARG cc_start: 0.6744 (mtp-110) cc_final: 0.6399 (mtp180) REVERT: E 210 LEU cc_start: 0.8286 (mt) cc_final: 0.7855 (mt) REVERT: E 211 GLU cc_start: 0.7697 (OUTLIER) cc_final: 0.7221 (pp20) REVERT: E 212 TYR cc_start: 0.7549 (m-10) cc_final: 0.6783 (m-80) REVERT: E 217 LEU cc_start: 0.7924 (OUTLIER) cc_final: 0.7588 (mp) REVERT: E 233 LYS cc_start: 0.7355 (OUTLIER) cc_final: 0.6960 (pttm) REVERT: E 246 ARG cc_start: 0.8166 (tpt-90) cc_final: 0.7730 (tpp80) REVERT: E 263 THR cc_start: 0.8061 (m) cc_final: 0.7301 (m) REVERT: E 276 THR cc_start: 0.7785 (t) cc_final: 0.7496 (m) REVERT: E 277 SER cc_start: 0.7926 (p) cc_final: 0.7717 (p) REVERT: E 282 ASN cc_start: 0.7398 (p0) cc_final: 0.7058 (p0) REVERT: F 11 ARG cc_start: 0.7156 (OUTLIER) cc_final: 0.6327 (tmt-80) REVERT: F 13 LYS cc_start: 0.8807 (tptt) cc_final: 0.8291 (tptm) REVERT: F 23 ARG cc_start: 0.8139 (mtm110) cc_final: 0.7689 (mtm-85) REVERT: F 26 LEU cc_start: 0.7717 (mt) cc_final: 0.7377 (pp) REVERT: F 29 MET cc_start: 0.7044 (mtp) cc_final: 0.6628 (mtp) REVERT: F 39 GLU cc_start: 0.6971 (mp0) cc_final: 0.6437 (mp0) REVERT: F 40 SER cc_start: 0.7999 (m) cc_final: 0.7700 (p) REVERT: F 45 MET cc_start: 0.7476 (ttp) cc_final: 0.7144 (ptp) REVERT: F 89 LYS cc_start: 0.7507 (mmmt) cc_final: 0.7206 (mmmt) REVERT: F 96 GLU cc_start: 0.7519 (pp20) cc_final: 0.7132 (pp20) REVERT: F 109 GLU cc_start: 0.8034 (pm20) cc_final: 0.7537 (tm-30) REVERT: F 137 GLN cc_start: 0.7934 (pm20) cc_final: 0.7627 (pm20) REVERT: F 146 ARG cc_start: 0.7188 (ptm160) cc_final: 0.6733 (ptm160) REVERT: F 150 GLN cc_start: 0.7352 (mm-40) cc_final: 0.6653 (mp10) REVERT: F 153 ASN cc_start: 0.8323 (m110) cc_final: 0.7849 (m110) REVERT: F 155 LEU cc_start: 0.8631 (OUTLIER) cc_final: 0.8331 (mt) REVERT: F 156 LYS cc_start: 0.8363 (ttpp) cc_final: 0.7750 (ttmm) REVERT: F 160 ASN cc_start: 0.8265 (m-40) cc_final: 0.7946 (m-40) REVERT: F 165 PRO cc_start: 0.8663 (Cg_endo) cc_final: 0.8422 (Cg_exo) REVERT: F 171 MET cc_start: 0.7093 (mmm) cc_final: 0.6516 (mmm) REVERT: F 175 LYS cc_start: 0.7953 (ptmt) cc_final: 0.7515 (ptmt) REVERT: F 191 GLN cc_start: 0.6216 (mp10) cc_final: 0.5768 (mp-120) REVERT: F 237 PHE cc_start: 0.7483 (t80) cc_final: 0.6943 (t80) REVERT: F 255 GLU cc_start: 0.8176 (tt0) cc_final: 0.7578 (tt0) REVERT: F 269 PHE cc_start: 0.7013 (t80) cc_final: 0.6605 (t80) REVERT: F 271 PHE cc_start: 0.7556 (t80) cc_final: 0.7288 (t80) REVERT: G 11 ARG cc_start: 0.7540 (tmm-80) cc_final: 0.7079 (tmm-80) REVERT: G 29 MET cc_start: 0.6774 (mtp) cc_final: 0.6273 (mtp) REVERT: G 60 LYS cc_start: 0.8154 (mmmt) cc_final: 0.7600 (tptp) REVERT: G 61 LYS cc_start: 0.8177 (tppt) cc_final: 0.7314 (tppt) REVERT: G 121 GLU cc_start: 0.5754 (OUTLIER) cc_final: 0.5235 (pp20) REVERT: G 134 ASP cc_start: 0.5918 (OUTLIER) cc_final: 0.5367 (m-30) REVERT: G 141 GLU cc_start: 0.6718 (tp30) cc_final: 0.6350 (tp30) REVERT: G 150 GLN cc_start: 0.8002 (mm-40) cc_final: 0.7621 (mm-40) REVERT: G 171 MET cc_start: 0.7103 (mmm) cc_final: 0.6733 (mmm) REVERT: G 206 PHE cc_start: 0.6816 (p90) cc_final: 0.6539 (p90) REVERT: G 210 LEU cc_start: 0.8127 (mt) cc_final: 0.6508 (tt) REVERT: G 211 GLU cc_start: 0.8245 (tm-30) cc_final: 0.7748 (pp20) REVERT: G 214 ASP cc_start: 0.7461 (m-30) cc_final: 0.6785 (m-30) REVERT: G 241 ASN cc_start: 0.6867 (OUTLIER) cc_final: 0.6290 (p0) REVERT: G 285 LYS cc_start: 0.8872 (tptt) cc_final: 0.8668 (tptt) REVERT: G 297 ASP cc_start: 0.5040 (OUTLIER) cc_final: 0.4791 (p0) REVERT: H 11 ARG cc_start: 0.7776 (tmm-80) cc_final: 0.7230 (tmm-80) REVERT: H 17 VAL cc_start: 0.5937 (OUTLIER) cc_final: 0.5054 (m) REVERT: H 60 LYS cc_start: 0.8624 (mmmt) cc_final: 0.7776 (mmmm) REVERT: H 101 MET cc_start: 0.4730 (ppp) cc_final: 0.4324 (ppp) REVERT: H 117 LYS cc_start: 0.8435 (tmtt) cc_final: 0.7842 (tmtt) REVERT: H 118 ARG cc_start: 0.7843 (ttm170) cc_final: 0.7077 (ttm170) REVERT: H 121 GLU cc_start: 0.6824 (pp20) cc_final: 0.6369 (pp20) REVERT: H 141 GLU cc_start: 0.5707 (tp30) cc_final: 0.5387 (tp30) REVERT: H 153 ASN cc_start: 0.8308 (m-40) cc_final: 0.7967 (m-40) REVERT: H 154 TRP cc_start: 0.7913 (t-100) cc_final: 0.7480 (t-100) REVERT: H 155 LEU cc_start: 0.7984 (OUTLIER) cc_final: 0.7655 (mp) REVERT: H 248 LEU cc_start: 0.7085 (OUTLIER) cc_final: 0.6640 (mt) REVERT: I 61 LYS cc_start: 0.8154 (tppt) cc_final: 0.7633 (tppt) REVERT: I 95 ARG cc_start: 0.8040 (ttp-110) cc_final: 0.7751 (ptm160) REVERT: I 100 GLU cc_start: 0.7379 (OUTLIER) cc_final: 0.7054 (tm-30) REVERT: I 101 MET cc_start: 0.6618 (ppp) cc_final: 0.5778 (ppp) REVERT: I 122 LEU cc_start: 0.7191 (OUTLIER) cc_final: 0.6695 (tt) REVERT: I 132 ILE cc_start: 0.7681 (mm) cc_final: 0.7231 (tp) REVERT: I 135 GLU cc_start: 0.5310 (mm-30) cc_final: 0.4914 (mm-30) REVERT: I 153 ASN cc_start: 0.7981 (m-40) cc_final: 0.7756 (m-40) REVERT: I 156 LYS cc_start: 0.8568 (ttpp) cc_final: 0.8237 (ttpp) REVERT: I 161 LYS cc_start: 0.8370 (mtmm) cc_final: 0.7788 (ttmm) REVERT: I 171 MET cc_start: 0.7375 (mmm) cc_final: 0.7133 (mmm) REVERT: I 242 MET cc_start: 0.8080 (tpp) cc_final: 0.7626 (tmm) REVERT: I 247 ASN cc_start: 0.7566 (t0) cc_final: 0.7327 (t0) REVERT: I 258 ASP cc_start: 0.6624 (OUTLIER) cc_final: 0.6321 (m-30) REVERT: I 271 PHE cc_start: 0.7557 (t80) cc_final: 0.6810 (t80) REVERT: I 280 LYS cc_start: 0.8479 (mmtm) cc_final: 0.8153 (mmtm) REVERT: J 29 MET cc_start: 0.7350 (mtp) cc_final: 0.6779 (mtp) REVERT: J 60 LYS cc_start: 0.8315 (mmmt) cc_final: 0.7847 (mmmm) REVERT: J 84 LEU cc_start: 0.8624 (tp) cc_final: 0.8264 (tp) REVERT: J 89 LYS cc_start: 0.8272 (mmmt) cc_final: 0.7676 (ttmm) REVERT: J 96 GLU cc_start: 0.7185 (tt0) cc_final: 0.6662 (mt-10) REVERT: J 117 LYS cc_start: 0.8442 (tmtt) cc_final: 0.8225 (tmtt) REVERT: J 118 ARG cc_start: 0.7745 (ttm170) cc_final: 0.7322 (ttm170) REVERT: J 122 LEU cc_start: 0.8615 (OUTLIER) cc_final: 0.8324 (mp) REVERT: J 151 VAL cc_start: 0.8827 (m) cc_final: 0.8534 (t) REVERT: J 156 LYS cc_start: 0.8195 (ttpp) cc_final: 0.7439 (ttmm) REVERT: J 157 MET cc_start: 0.7560 (ttp) cc_final: 0.7127 (ttp) REVERT: J 158 ILE cc_start: 0.8283 (tp) cc_final: 0.7889 (tt) REVERT: J 161 LYS cc_start: 0.8474 (mtmm) cc_final: 0.7773 (mtmm) REVERT: J 175 LYS cc_start: 0.8323 (ptmt) cc_final: 0.7907 (ptmt) REVERT: J 181 ASN cc_start: 0.8482 (t0) cc_final: 0.7924 (t0) REVERT: J 184 LEU cc_start: 0.8299 (mt) cc_final: 0.7804 (mt) REVERT: J 193 GLU cc_start: 0.6966 (tp30) cc_final: 0.6631 (tp30) REVERT: J 207 LYS cc_start: 0.8979 (mmtm) cc_final: 0.8769 (mmtm) REVERT: J 217 LEU cc_start: 0.7927 (OUTLIER) cc_final: 0.7669 (mt) REVERT: J 232 LYS cc_start: 0.8431 (mmtm) cc_final: 0.7907 (mmtm) REVERT: J 255 GLU cc_start: 0.7317 (mt-10) cc_final: 0.7092 (mt-10) REVERT: J 271 PHE cc_start: 0.7164 (t80) cc_final: 0.6876 (t80) REVERT: J 274 LYS cc_start: 0.8717 (mttt) cc_final: 0.8064 (mtmm) REVERT: K 16 PHE cc_start: 0.7448 (t80) cc_final: 0.6943 (t80) REVERT: K 22 VAL cc_start: 0.8054 (t) cc_final: 0.7777 (p) REVERT: K 26 LEU cc_start: 0.8698 (mt) cc_final: 0.8299 (mt) REVERT: K 29 MET cc_start: 0.7098 (mtp) cc_final: 0.6548 (mtp) REVERT: K 60 LYS cc_start: 0.8341 (mmmt) cc_final: 0.7851 (mmmt) REVERT: K 61 LYS cc_start: 0.8404 (tppt) cc_final: 0.7917 (tppt) REVERT: K 62 TYR cc_start: 0.8347 (t80) cc_final: 0.7840 (t80) REVERT: K 86 ASP cc_start: 0.7217 (t70) cc_final: 0.6870 (t70) REVERT: K 89 LYS cc_start: 0.8439 (mmmt) cc_final: 0.8159 (mmtm) REVERT: K 97 LEU cc_start: 0.8444 (OUTLIER) cc_final: 0.8005 (tt) REVERT: K 98 LEU cc_start: 0.8198 (tp) cc_final: 0.7801 (tt) REVERT: K 117 LYS cc_start: 0.8562 (tmtt) cc_final: 0.8056 (tmtt) REVERT: K 118 ARG cc_start: 0.7619 (ttm170) cc_final: 0.6914 (ttm170) REVERT: K 121 GLU cc_start: 0.7233 (pp20) cc_final: 0.6856 (pp20) REVERT: K 148 LEU cc_start: 0.7664 (OUTLIER) cc_final: 0.7418 (pp) REVERT: K 150 GLN cc_start: 0.8489 (mp10) cc_final: 0.8185 (mp10) REVERT: K 156 LYS cc_start: 0.8112 (tttt) cc_final: 0.7763 (tttt) REVERT: K 161 LYS cc_start: 0.8998 (tppp) cc_final: 0.8540 (ttmm) REVERT: K 171 MET cc_start: 0.7458 (mmm) cc_final: 0.7138 (mmm) REVERT: K 173 TYR cc_start: 0.8514 (p90) cc_final: 0.7987 (p90) REVERT: K 179 GLN cc_start: 0.7896 (OUTLIER) cc_final: 0.7411 (mp10) REVERT: K 187 ARG cc_start: 0.7265 (ttm170) cc_final: 0.6891 (ttm170) REVERT: K 208 THR cc_start: 0.7738 (p) cc_final: 0.7509 (t) REVERT: K 211 GLU cc_start: 0.6886 (pp20) cc_final: 0.6548 (pp20) REVERT: K 243 ARG cc_start: 0.7788 (ttm-80) cc_final: 0.7222 (ttm-80) REVERT: K 285 LYS cc_start: 0.8064 (tptt) cc_final: 0.7822 (tptm) REVERT: K 308 TRP cc_start: 0.7944 (m100) cc_final: 0.7511 (m100) REVERT: L 23 ARG cc_start: 0.7825 (mtm-85) cc_final: 0.7588 (mpp80) REVERT: L 29 MET cc_start: 0.7747 (mtp) cc_final: 0.6265 (mtp) REVERT: L 41 GLU cc_start: 0.7372 (OUTLIER) cc_final: 0.7113 (tt0) REVERT: L 55 LYS cc_start: 0.8208 (mtmt) cc_final: 0.7963 (mtmt) REVERT: L 60 LYS cc_start: 0.8551 (mmmt) cc_final: 0.7895 (mmmt) REVERT: L 62 TYR cc_start: 0.7675 (t80) cc_final: 0.6845 (t80) REVERT: L 64 ASN cc_start: 0.8336 (t0) cc_final: 0.8083 (t0) REVERT: L 117 LYS cc_start: 0.8231 (tmtt) cc_final: 0.7636 (mmtt) REVERT: L 118 ARG cc_start: 0.7362 (OUTLIER) cc_final: 0.6832 (mtm180) REVERT: L 131 ILE cc_start: 0.7478 (OUTLIER) cc_final: 0.6962 (pt) REVERT: L 137 GLN cc_start: 0.8753 (pm20) cc_final: 0.7969 (pm20) REVERT: L 156 LYS cc_start: 0.7968 (ttpp) cc_final: 0.7436 (ttmm) REVERT: L 157 MET cc_start: 0.7595 (ptm) cc_final: 0.7340 (ptm) REVERT: L 161 LYS cc_start: 0.7902 (mtmm) cc_final: 0.7641 (pttm) REVERT: L 169 PHE cc_start: 0.7515 (m-80) cc_final: 0.7314 (m-80) REVERT: L 175 LYS cc_start: 0.8063 (ptmt) cc_final: 0.7508 (mtmm) REVERT: L 191 GLN cc_start: 0.7452 (mt0) cc_final: 0.7116 (mt0) REVERT: L 212 TYR cc_start: 0.7696 (m-10) cc_final: 0.7406 (m-80) REVERT: L 235 TYR cc_start: 0.7001 (t80) cc_final: 0.6368 (t80) REVERT: L 241 ASN cc_start: 0.8093 (t0) cc_final: 0.7646 (t0) REVERT: L 248 LEU cc_start: 0.8378 (OUTLIER) cc_final: 0.8161 (pp) REVERT: L 255 GLU cc_start: 0.7498 (mt-10) cc_final: 0.7121 (mt-10) REVERT: L 279 ASP cc_start: 0.7402 (p0) cc_final: 0.5871 (t0) REVERT: L 309 GLU cc_start: 0.6976 (pm20) cc_final: 0.6655 (mp0) REVERT: M 28 TYR cc_start: 0.7883 (m-10) cc_final: 0.7054 (m-10) REVERT: M 29 MET cc_start: 0.6806 (mtp) cc_final: 0.5989 (mtp) REVERT: M 31 ARG cc_start: 0.7643 (ttt90) cc_final: 0.7439 (ttt90) REVERT: M 55 LYS cc_start: 0.8117 (mtmt) cc_final: 0.7872 (mttp) REVERT: M 60 LYS cc_start: 0.8530 (mmmt) cc_final: 0.8064 (mmmt) REVERT: M 62 TYR cc_start: 0.7741 (t80) cc_final: 0.6854 (t80) REVERT: M 65 GLN cc_start: 0.7827 (OUTLIER) cc_final: 0.7538 (pp30) REVERT: M 82 ILE cc_start: 0.8398 (OUTLIER) cc_final: 0.8158 (mm) REVERT: M 84 LEU cc_start: 0.7768 (mt) cc_final: 0.7216 (mt) REVERT: M 101 MET cc_start: 0.6329 (ppp) cc_final: 0.5730 (ppp) REVERT: M 114 ARG cc_start: 0.7690 (tpt170) cc_final: 0.7308 (tpt170) REVERT: M 118 ARG cc_start: 0.7915 (OUTLIER) cc_final: 0.7323 (ttp-170) REVERT: M 133 ILE cc_start: 0.8707 (OUTLIER) cc_final: 0.7611 (mp) REVERT: M 136 PHE cc_start: 0.7383 (t80) cc_final: 0.6933 (t80) REVERT: M 153 ASN cc_start: 0.6755 (m-40) cc_final: 0.5815 (m-40) REVERT: M 154 TRP cc_start: 0.7471 (t60) cc_final: 0.7114 (t60) REVERT: M 171 MET cc_start: 0.7232 (mmm) cc_final: 0.7029 (mmm) REVERT: M 178 LEU cc_start: 0.8412 (OUTLIER) cc_final: 0.8153 (mp) REVERT: M 206 PHE cc_start: 0.7471 (t80) cc_final: 0.7019 (t80) REVERT: M 208 THR cc_start: 0.7565 (OUTLIER) cc_final: 0.6048 (t) REVERT: M 210 LEU cc_start: 0.8427 (mt) cc_final: 0.7890 (mt) REVERT: M 211 GLU cc_start: 0.7736 (pp20) cc_final: 0.6062 (pp20) REVERT: M 212 TYR cc_start: 0.6970 (m-10) cc_final: 0.6207 (m-80) REVERT: M 215 LYS cc_start: 0.8553 (OUTLIER) cc_final: 0.8185 (pttt) REVERT: M 220 GLU cc_start: 0.6136 (OUTLIER) cc_final: 0.5719 (pm20) REVERT: M 235 TYR cc_start: 0.7245 (t80) cc_final: 0.6692 (t80) REVERT: M 241 ASN cc_start: 0.7020 (t0) cc_final: 0.6812 (t0) REVERT: M 245 LEU cc_start: 0.8180 (tt) cc_final: 0.7748 (pp) REVERT: M 248 LEU cc_start: 0.8739 (OUTLIER) cc_final: 0.8155 (tp) REVERT: M 255 GLU cc_start: 0.6703 (mt-10) cc_final: 0.6310 (mt-10) REVERT: M 271 PHE cc_start: 0.7298 (t80) cc_final: 0.6284 (t80) REVERT: M 275 LEU cc_start: 0.8771 (OUTLIER) cc_final: 0.7805 (mp) REVERT: M 285 LYS cc_start: 0.8825 (tptt) cc_final: 0.8392 (mptt) REVERT: N 29 MET cc_start: 0.7512 (mtp) cc_final: 0.7252 (mtp) REVERT: N 41 GLU cc_start: 0.5832 (OUTLIER) cc_final: 0.5439 (tp30) REVERT: N 89 LYS cc_start: 0.7537 (mmmt) cc_final: 0.7212 (mmmt) REVERT: N 95 ARG cc_start: 0.8101 (ttp-110) cc_final: 0.7900 (ttm110) REVERT: N 209 PHE cc_start: 0.6952 (t80) cc_final: 0.6507 (t80) REVERT: N 237 PHE cc_start: 0.6313 (t80) cc_final: 0.5838 (t80) REVERT: N 242 MET cc_start: 0.6344 (tmm) cc_final: 0.6127 (tmm) REVERT: N 243 ARG cc_start: 0.7973 (mtp85) cc_final: 0.7638 (mmm-85) REVERT: N 271 PHE cc_start: 0.7237 (t80) cc_final: 0.6897 (t80) REVERT: N 314 HIS cc_start: 0.3392 (OUTLIER) cc_final: 0.3149 (p90) outliers start: 254 outliers final: 152 residues processed: 1444 average time/residue: 0.2429 time to fit residues: 543.8645 Evaluate side-chains 1478 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 209 poor density : 1269 time to evaluate : 1.066 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 9 ILE Chi-restraints excluded: chain A residue 31 ARG Chi-restraints excluded: chain A residue 57 THR Chi-restraints excluded: chain A residue 64 ASN Chi-restraints excluded: chain A residue 77 ILE 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 168 ILE Chi-restraints excluded: chain A residue 189 SER 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 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 173 TYR Chi-restraints excluded: chain B residue 175 LYS 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 289 GLU Chi-restraints excluded: chain B residue 297 ASP Chi-restraints excluded: chain C residue 38 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 122 LEU Chi-restraints excluded: chain C residue 148 LEU Chi-restraints excluded: chain C residue 159 LEU Chi-restraints excluded: chain C residue 161 LYS Chi-restraints excluded: chain C residue 175 LYS Chi-restraints excluded: chain C residue 177 VAL Chi-restraints excluded: chain C residue 183 GLN 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 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 51 SER Chi-restraints excluded: chain D residue 116 THR Chi-restraints excluded: chain D residue 131 ILE Chi-restraints excluded: chain D residue 148 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 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 51 SER Chi-restraints excluded: chain E residue 53 VAL Chi-restraints excluded: chain E residue 82 ILE Chi-restraints excluded: chain E residue 119 LEU Chi-restraints excluded: chain E residue 121 GLU Chi-restraints excluded: chain E residue 140 VAL Chi-restraints excluded: chain E residue 148 LEU Chi-restraints excluded: chain E residue 185 HIS 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 228 GLU 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 11 ARG Chi-restraints excluded: chain F residue 19 THR Chi-restraints excluded: chain F residue 59 ILE Chi-restraints excluded: chain F residue 64 ASN 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 155 LEU Chi-restraints excluded: chain F residue 166 ILE Chi-restraints excluded: chain F residue 189 SER Chi-restraints excluded: chain F residue 200 GLN 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 300 ARG 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 105 LEU Chi-restraints excluded: chain G residue 121 GLU Chi-restraints excluded: chain G residue 123 ILE 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 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 G residue 297 ASP 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 119 LEU Chi-restraints excluded: chain H residue 134 ASP Chi-restraints excluded: chain H residue 155 LEU Chi-restraints excluded: chain H residue 158 ILE Chi-restraints excluded: chain H residue 167 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 39 GLU Chi-restraints excluded: chain I residue 41 GLU Chi-restraints excluded: chain I residue 98 LEU Chi-restraints excluded: chain I residue 100 GLU Chi-restraints excluded: chain I residue 110 THR 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 175 LYS 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 45 MET Chi-restraints excluded: chain J residue 81 HIS Chi-restraints excluded: chain J residue 101 MET Chi-restraints excluded: chain J residue 122 LEU Chi-restraints excluded: chain J residue 189 SER Chi-restraints excluded: chain J residue 208 THR Chi-restraints excluded: chain J residue 217 LEU 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 K residue 19 THR Chi-restraints excluded: chain K residue 33 ARG Chi-restraints excluded: chain K residue 82 ILE Chi-restraints excluded: chain K residue 97 LEU Chi-restraints excluded: chain K residue 116 THR Chi-restraints excluded: chain K residue 130 LEU Chi-restraints excluded: chain K residue 148 LEU Chi-restraints excluded: chain K residue 155 LEU Chi-restraints excluded: chain K residue 179 GLN Chi-restraints excluded: chain K residue 275 LEU Chi-restraints excluded: chain K residue 280 LYS Chi-restraints excluded: chain L residue 41 GLU Chi-restraints excluded: chain L residue 118 ARG Chi-restraints excluded: chain L residue 123 ILE Chi-restraints excluded: chain L residue 131 ILE Chi-restraints excluded: chain L residue 142 GLU Chi-restraints excluded: chain L residue 147 VAL Chi-restraints excluded: chain L residue 213 LEU Chi-restraints excluded: chain L residue 248 LEU Chi-restraints excluded: chain L residue 249 ILE Chi-restraints excluded: chain L residue 254 ILE Chi-restraints excluded: chain M residue 65 GLN Chi-restraints excluded: chain M residue 79 VAL Chi-restraints excluded: chain M residue 82 ILE Chi-restraints excluded: chain M residue 107 LEU 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 162 THR Chi-restraints excluded: chain M residue 178 LEU Chi-restraints excluded: chain M residue 179 GLN Chi-restraints excluded: chain M residue 184 LEU 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 220 GLU 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 286 ASN 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 81 HIS 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 173 TYR 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 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: 1.9990 chunk 136 optimal weight: 5.9990 chunk 64 optimal weight: 2.9990 chunk 153 optimal weight: 3.9990 chunk 207 optimal weight: 5.9990 chunk 254 optimal weight: 6.9990 chunk 292 optimal weight: 0.9980 chunk 385 optimal weight: 0.0970 chunk 239 optimal weight: 0.0770 chunk 13 optimal weight: 0.9980 chunk 119 optimal weight: 7.9990 overall best weight: 0.8338 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 160 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 183 GLN D 81 HIS ** D 200 GLN ** 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 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 81 HIS F 286 ASN G 185 HIS ** H 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 65 GLN J 87 ASN J 183 GLN J 239 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 137 GLN ** 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: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4357 r_free = 0.4357 target = 0.172094 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3933 r_free = 0.3933 target = 0.139243 restraints weight = 71004.791| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 40)----------------| | r_work = 0.3991 r_free = 0.3991 target = 0.143830 restraints weight = 38885.598| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.4031 r_free = 0.4031 target = 0.146928 restraints weight = 24974.297| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 47)----------------| | r_work = 0.4057 r_free = 0.4057 target = 0.148968 restraints weight = 18000.334| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 34)----------------| | r_work = 0.4074 r_free = 0.4074 target = 0.150350 restraints weight = 14298.045| |-----------------------------------------------------------------------------| r_work (final): 0.4070 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6587 moved from start: 0.4954 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.057 37270 Z= 0.156 Angle : 0.835 17.700 50798 Z= 0.412 Chirality : 0.048 0.345 5678 Planarity : 0.005 0.083 6232 Dihedral : 15.813 94.935 5698 Min Nonbonded Distance : 2.397 Molprobity Statistics. All-atom Clashscore : 15.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.39 % Favored : 91.61 % Rotamer: Outliers : 6.24 % Allowed : 34.01 % Favored : 59.75 % 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: -0.15 (0.11), residues: 2282 sheet: -1.75 (0.26), residues: 476 loop : -2.08 (0.15), residues: 1568 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.014 0.001 ARG J 114 TYR 0.047 0.002 TYR H 212 PHE 0.030 0.002 PHE K 271 TRP 0.042 0.002 TRP N 154 HIS 0.009 0.001 HIS G 185 Details of bonding type rmsd/Z covalent geometry : bond 0.00365 / 0.16 (37268) covalent geometry : angle 0.83543 / 0.41 (50798) hydrogen bonds : bond 0.03582 / 2.40 ( 1481) hydrogen bonds : angle 4.26330 / 3.04 ( 4320) Misc. bond : bond 0.00050 / 0.02 ( 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 1529 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 234 poor density : 1295 time to evaluate : 1.246 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: A 24 LYS cc_start: 0.8917 (ptmt) cc_final: 0.8569 (ptmm) REVERT: A 26 LEU cc_start: 0.7582 (tt) cc_final: 0.6693 (pp) REVERT: A 29 MET cc_start: 0.7630 (mtp) cc_final: 0.7371 (mtp) REVERT: A 31 ARG cc_start: 0.7802 (OUTLIER) cc_final: 0.7411 (ttp80) REVERT: A 34 ASP cc_start: 0.7044 (m-30) cc_final: 0.6812 (m-30) REVERT: A 60 LYS cc_start: 0.8236 (mttt) cc_final: 0.7838 (mttt) REVERT: A 89 LYS cc_start: 0.8091 (mmmt) cc_final: 0.7602 (mmmt) REVERT: A 92 ASP cc_start: 0.7348 (OUTLIER) cc_final: 0.6857 (t0) REVERT: A 95 ARG cc_start: 0.7910 (ptt180) cc_final: 0.7328 (ttp-170) REVERT: A 100 GLU cc_start: 0.7882 (OUTLIER) cc_final: 0.7310 (tt0) REVERT: A 114 ARG cc_start: 0.6356 (mtm-85) cc_final: 0.6065 (ptt-90) REVERT: A 117 LYS cc_start: 0.8477 (tmtt) cc_final: 0.8233 (tmtt) REVERT: A 129 LYS cc_start: 0.7968 (mmtt) cc_final: 0.7077 (mmtt) REVERT: A 154 TRP cc_start: 0.8341 (t60) cc_final: 0.8090 (t60) REVERT: A 157 MET cc_start: 0.8069 (ttp) cc_final: 0.7791 (ttp) REVERT: A 185 HIS cc_start: 0.7137 (t-170) cc_final: 0.6565 (t-170) REVERT: A 212 TYR cc_start: 0.7944 (m-10) cc_final: 0.7596 (m-10) REVERT: A 241 ASN cc_start: 0.7198 (t0) cc_final: 0.6865 (t0) REVERT: B 11 ARG cc_start: 0.7426 (OUTLIER) cc_final: 0.6691 (tmt170) REVERT: B 17 VAL cc_start: 0.7370 (m) cc_final: 0.6913 (p) REVERT: B 24 LYS cc_start: 0.8296 (tttt) cc_final: 0.7926 (ttpt) REVERT: B 28 TYR cc_start: 0.7970 (m-10) cc_final: 0.7329 (m-10) REVERT: B 31 ARG cc_start: 0.7676 (ttt90) cc_final: 0.7237 (ttt90) REVERT: B 41 GLU cc_start: 0.7530 (tp30) cc_final: 0.7211 (tp30) REVERT: B 80 LEU cc_start: 0.8589 (mp) cc_final: 0.7556 (tt) REVERT: B 82 ILE cc_start: 0.8221 (mp) cc_final: 0.7851 (mp) REVERT: B 92 ASP cc_start: 0.7924 (t0) cc_final: 0.7566 (t0) REVERT: B 98 LEU cc_start: 0.6983 (tp) cc_final: 0.5910 (tp) REVERT: B 101 MET cc_start: 0.6766 (ptt) cc_final: 0.6469 (pmm) REVERT: B 109 GLU cc_start: 0.6334 (pm20) cc_final: 0.5963 (pm20) REVERT: B 123 ILE cc_start: 0.8958 (OUTLIER) cc_final: 0.8692 (tp) REVERT: B 129 LYS cc_start: 0.8302 (ttpp) cc_final: 0.7893 (ttpp) REVERT: B 131 ILE cc_start: 0.8516 (OUTLIER) cc_final: 0.8210 (tp) REVERT: B 135 GLU cc_start: 0.6955 (mm-30) cc_final: 0.6620 (mm-30) REVERT: B 138 HIS cc_start: 0.7755 (m-70) cc_final: 0.7309 (m170) REVERT: B 157 MET cc_start: 0.7317 (ttp) cc_final: 0.6874 (ttp) REVERT: B 161 LYS cc_start: 0.7955 (mtmm) cc_final: 0.7135 (mtmm) REVERT: B 171 MET cc_start: 0.6698 (mmm) cc_final: 0.6467 (mmm) REVERT: B 179 GLN cc_start: 0.8065 (mp10) cc_final: 0.7365 (mp10) REVERT: B 185 HIS cc_start: 0.7560 (t70) cc_final: 0.7057 (t70) REVERT: B 210 LEU cc_start: 0.7741 (mt) cc_final: 0.7328 (mt) REVERT: B 215 LYS cc_start: 0.8536 (pttp) cc_final: 0.8265 (pttp) REVERT: B 248 LEU cc_start: 0.7381 (OUTLIER) cc_final: 0.6959 (tp) REVERT: B 258 ASP cc_start: 0.6831 (OUTLIER) cc_final: 0.6436 (m-30) REVERT: B 271 PHE cc_start: 0.7497 (t80) cc_final: 0.7094 (t80) REVERT: C 8 ARG cc_start: 0.7889 (mtm180) cc_final: 0.7447 (mtp85) REVERT: C 11 ARG cc_start: 0.7210 (OUTLIER) cc_final: 0.6706 (tmm-80) REVERT: C 16 PHE cc_start: 0.7385 (t80) cc_final: 0.6977 (t80) REVERT: C 23 ARG cc_start: 0.7722 (mtm-85) cc_final: 0.7071 (mtm110) REVERT: C 29 MET cc_start: 0.7374 (mtp) cc_final: 0.7036 (mtp) REVERT: C 33 ARG cc_start: 0.7510 (ptm160) cc_final: 0.6967 (ptm160) REVERT: C 35 LEU cc_start: 0.8778 (tp) cc_final: 0.8494 (mm) REVERT: C 41 GLU cc_start: 0.7230 (OUTLIER) cc_final: 0.6958 (tt0) REVERT: C 44 CYS cc_start: 0.7474 (m) cc_final: 0.7224 (m) REVERT: C 61 LYS cc_start: 0.8450 (tppt) cc_final: 0.8043 (tppt) REVERT: C 95 ARG cc_start: 0.8240 (mtm110) cc_final: 0.7991 (mtm-85) REVERT: C 98 LEU cc_start: 0.8324 (tp) cc_final: 0.8035 (tp) REVERT: C 101 MET cc_start: 0.7301 (ppp) cc_final: 0.6878 (ppp) REVERT: C 117 LYS cc_start: 0.8611 (tmtt) cc_final: 0.8382 (tmtt) REVERT: C 121 GLU cc_start: 0.7834 (OUTLIER) cc_final: 0.7399 (pp20) REVERT: C 122 LEU cc_start: 0.8587 (OUTLIER) cc_final: 0.7748 (mt) REVERT: C 128 VAL cc_start: 0.8787 (t) cc_final: 0.8308 (p) REVERT: C 129 LYS cc_start: 0.8690 (mttp) cc_final: 0.7733 (mtmm) REVERT: C 134 ASP cc_start: 0.6813 (m-30) cc_final: 0.6355 (m-30) REVERT: C 135 GLU cc_start: 0.7012 (mm-30) cc_final: 0.6494 (mm-30) REVERT: C 153 ASN cc_start: 0.8417 (m-40) cc_final: 0.7412 (m-40) REVERT: C 156 LYS cc_start: 0.8241 (ttpp) cc_final: 0.8011 (ttpt) REVERT: C 166 ILE cc_start: 0.8379 (tp) cc_final: 0.7758 (pt) REVERT: C 187 ARG cc_start: 0.7604 (ttm110) cc_final: 0.7391 (ttm110) REVERT: C 191 GLN cc_start: 0.8065 (mp10) cc_final: 0.7293 (mp10) REVERT: C 194 LEU cc_start: 0.7945 (OUTLIER) cc_final: 0.7613 (tt) REVERT: C 199 TYR cc_start: 0.4349 (p90) cc_final: 0.3978 (p90) REVERT: C 211 GLU cc_start: 0.7254 (OUTLIER) cc_final: 0.6953 (pp20) REVERT: C 241 ASN cc_start: 0.7635 (t0) cc_final: 0.7295 (t0) REVERT: C 251 GLN cc_start: 0.8076 (mm-40) cc_final: 0.7334 (mm110) REVERT: C 273 SER cc_start: 0.8244 (m) cc_final: 0.7728 (p) REVERT: D 8 ARG cc_start: 0.8025 (ptp-110) cc_final: 0.7348 (ptp-110) REVERT: D 29 MET cc_start: 0.6875 (OUTLIER) cc_final: 0.6429 (mmp) REVERT: D 36 SER cc_start: 0.8645 (m) cc_final: 0.8067 (p) REVERT: D 37 ASP cc_start: 0.7141 (p0) cc_final: 0.6779 (p0) REVERT: D 41 GLU cc_start: 0.7287 (OUTLIER) cc_final: 0.7045 (mp0) REVERT: D 60 LYS cc_start: 0.8104 (mmmt) cc_final: 0.7747 (mmtp) REVERT: D 61 LYS cc_start: 0.8454 (tppt) cc_final: 0.7647 (tppt) REVERT: D 62 TYR cc_start: 0.8813 (t80) cc_final: 0.8547 (t80) REVERT: D 64 ASN cc_start: 0.8663 (t0) cc_final: 0.8428 (t0) REVERT: D 86 ASP cc_start: 0.6941 (t70) cc_final: 0.6678 (t70) REVERT: D 87 ASN cc_start: 0.8353 (m110) cc_final: 0.8084 (m110) REVERT: D 114 ARG cc_start: 0.7440 (ptp-170) cc_final: 0.7131 (ptp-170) REVERT: D 117 LYS cc_start: 0.8399 (tmtt) cc_final: 0.7140 (tmtt) REVERT: D 135 GLU cc_start: 0.6405 (mm-30) cc_final: 0.5953 (mm-30) REVERT: D 164 CYS cc_start: 0.7350 (t) cc_final: 0.6792 (t) REVERT: D 173 TYR cc_start: 0.8157 (p90) cc_final: 0.7701 (p90) REVERT: D 188 PHE cc_start: 0.7387 (m-10) cc_final: 0.7160 (m-10) REVERT: D 191 GLN cc_start: 0.7460 (mp10) cc_final: 0.6731 (mp10) REVERT: D 211 GLU cc_start: 0.7588 (pp20) cc_final: 0.7142 (pp20) REVERT: D 212 TYR cc_start: 0.7254 (m-10) cc_final: 0.6890 (m-10) REVERT: D 213 LEU cc_start: 0.8062 (OUTLIER) cc_final: 0.7769 (tt) REVERT: D 237 PHE cc_start: 0.7004 (t80) cc_final: 0.6614 (t80) REVERT: D 241 ASN cc_start: 0.7520 (m-40) cc_final: 0.7259 (m-40) REVERT: D 258 ASP cc_start: 0.6917 (OUTLIER) cc_final: 0.6496 (m-30) REVERT: D 261 HIS cc_start: 0.6320 (m90) cc_final: 0.5922 (m-70) REVERT: D 265 THR cc_start: 0.6785 (OUTLIER) cc_final: 0.6368 (p) REVERT: D 279 ASP cc_start: 0.5499 (t0) cc_final: 0.5148 (t0) REVERT: D 280 LYS cc_start: 0.7583 (mptt) cc_final: 0.6967 (mppt) REVERT: D 296 GLU cc_start: 0.7031 (OUTLIER) cc_final: 0.6742 (tm-30) REVERT: D 308 TRP cc_start: 0.7751 (m100) cc_final: 0.7006 (m100) REVERT: E 24 LYS cc_start: 0.8227 (tmtt) cc_final: 0.7964 (tttp) REVERT: E 31 ARG cc_start: 0.8442 (ttt90) cc_final: 0.8089 (mtp85) REVERT: E 41 GLU cc_start: 0.7130 (OUTLIER) cc_final: 0.6811 (tp30) REVERT: E 60 LYS cc_start: 0.8382 (mttm) cc_final: 0.7960 (mmtp) REVERT: E 61 LYS cc_start: 0.8279 (tppt) cc_final: 0.7928 (tppt) REVERT: E 109 GLU cc_start: 0.7220 (pp20) cc_final: 0.6284 (pm20) REVERT: E 114 ARG cc_start: 0.7350 (ptp-110) cc_final: 0.6635 (mtp85) REVERT: E 118 ARG cc_start: 0.7815 (ttm170) cc_final: 0.7293 (mtp85) REVERT: E 129 LYS cc_start: 0.8410 (mmtt) cc_final: 0.8088 (mmtt) REVERT: E 141 GLU cc_start: 0.6927 (tm-30) cc_final: 0.6721 (tm-30) REVERT: E 146 ARG cc_start: 0.7622 (ptm160) cc_final: 0.7372 (ttt90) REVERT: E 150 GLN cc_start: 0.7741 (mp10) cc_final: 0.7468 (mp10) REVERT: E 175 LYS cc_start: 0.8485 (ptmt) cc_final: 0.7758 (ttpp) REVERT: E 176 VAL cc_start: 0.8555 (m) cc_final: 0.8107 (p) REVERT: E 179 GLN cc_start: 0.7128 (mm-40) cc_final: 0.6927 (mm-40) REVERT: E 210 LEU cc_start: 0.8310 (mt) cc_final: 0.7906 (mt) REVERT: E 211 GLU cc_start: 0.7779 (OUTLIER) cc_final: 0.7368 (pp20) REVERT: E 212 TYR cc_start: 0.7574 (m-10) cc_final: 0.6812 (m-80) REVERT: E 217 LEU cc_start: 0.7907 (OUTLIER) cc_final: 0.7557 (mp) REVERT: E 233 LYS cc_start: 0.7326 (OUTLIER) cc_final: 0.6958 (pttm) REVERT: E 246 ARG cc_start: 0.8188 (tpt-90) cc_final: 0.7764 (tpp80) REVERT: E 257 ILE cc_start: 0.7193 (OUTLIER) cc_final: 0.6915 (tp) REVERT: E 276 THR cc_start: 0.7770 (t) cc_final: 0.7493 (m) REVERT: E 277 SER cc_start: 0.7950 (p) cc_final: 0.7732 (p) REVERT: E 282 ASN cc_start: 0.7417 (p0) cc_final: 0.7094 (p0) REVERT: F 11 ARG cc_start: 0.7118 (OUTLIER) cc_final: 0.6414 (tmt-80) REVERT: F 13 LYS cc_start: 0.8793 (tptt) cc_final: 0.8263 (tptm) REVERT: F 23 ARG cc_start: 0.8205 (mtm110) cc_final: 0.7817 (mtm-85) REVERT: F 26 LEU cc_start: 0.7733 (mt) cc_final: 0.7403 (pp) REVERT: F 29 MET cc_start: 0.7066 (mtp) cc_final: 0.6686 (mtp) REVERT: F 39 GLU cc_start: 0.7036 (mp0) cc_final: 0.6566 (mp0) REVERT: F 45 MET cc_start: 0.7494 (ttp) cc_final: 0.7126 (ptp) REVERT: F 59 ILE cc_start: 0.8228 (OUTLIER) cc_final: 0.7935 (mt) REVERT: F 89 LYS cc_start: 0.7485 (mmmt) cc_final: 0.7228 (mmmt) REVERT: F 96 GLU cc_start: 0.7524 (pp20) cc_final: 0.7296 (pp20) REVERT: F 109 GLU cc_start: 0.8015 (pm20) cc_final: 0.7484 (tm-30) REVERT: F 137 GLN cc_start: 0.7985 (pm20) cc_final: 0.7503 (pm20) REVERT: F 146 ARG cc_start: 0.7224 (ptm160) cc_final: 0.6741 (ptm160) REVERT: F 150 GLN cc_start: 0.7405 (mm-40) cc_final: 0.6945 (mm110) REVERT: F 155 LEU cc_start: 0.8616 (mt) cc_final: 0.8280 (mt) REVERT: F 156 LYS cc_start: 0.8412 (ttpp) cc_final: 0.7751 (ttmm) REVERT: F 160 ASN cc_start: 0.8195 (m-40) cc_final: 0.7861 (m-40) REVERT: F 165 PRO cc_start: 0.8635 (Cg_endo) cc_final: 0.8401 (Cg_exo) REVERT: F 171 MET cc_start: 0.7073 (mmm) cc_final: 0.6465 (mmm) REVERT: F 175 LYS cc_start: 0.7955 (ptmt) cc_final: 0.7219 (ptmt) REVERT: F 179 GLN cc_start: 0.8292 (mt0) cc_final: 0.7554 (mt0) REVERT: F 191 GLN cc_start: 0.6145 (mp10) cc_final: 0.5687 (mp-120) REVERT: F 237 PHE cc_start: 0.7477 (t80) cc_final: 0.6940 (t80) REVERT: F 255 GLU cc_start: 0.8185 (tt0) cc_final: 0.7796 (tt0) REVERT: F 269 PHE cc_start: 0.7094 (t80) cc_final: 0.6679 (t80) REVERT: F 271 PHE cc_start: 0.7517 (t80) cc_final: 0.7144 (t80) REVERT: G 11 ARG cc_start: 0.7634 (tmm-80) cc_final: 0.7056 (tmm-80) REVERT: G 29 MET cc_start: 0.6804 (mtp) cc_final: 0.6267 (mtp) REVERT: G 60 LYS cc_start: 0.8143 (mmmt) cc_final: 0.7592 (tptp) REVERT: G 61 LYS cc_start: 0.8173 (tppt) cc_final: 0.7230 (tppt) REVERT: G 121 GLU cc_start: 0.5753 (OUTLIER) cc_final: 0.5228 (pp20) REVERT: G 134 ASP cc_start: 0.5917 (OUTLIER) cc_final: 0.5356 (m-30) REVERT: G 141 GLU cc_start: 0.6722 (tp30) cc_final: 0.6350 (tp30) REVERT: G 171 MET cc_start: 0.7114 (mmm) cc_final: 0.6742 (mmm) REVERT: G 210 LEU cc_start: 0.8075 (mt) cc_final: 0.7677 (mt) REVERT: G 214 ASP cc_start: 0.7474 (m-30) cc_final: 0.7130 (m-30) REVERT: G 241 ASN cc_start: 0.6835 (OUTLIER) cc_final: 0.6276 (p0) REVERT: G 263 THR cc_start: 0.7171 (t) cc_final: 0.6833 (m) REVERT: H 11 ARG cc_start: 0.7783 (tmm-80) cc_final: 0.7233 (tmm-80) REVERT: H 17 VAL cc_start: 0.5886 (OUTLIER) cc_final: 0.4982 (m) REVERT: H 60 LYS cc_start: 0.8621 (mmmt) cc_final: 0.7784 (mmmm) REVERT: H 101 MET cc_start: 0.4712 (ppp) cc_final: 0.4273 (ppp) REVERT: H 117 LYS cc_start: 0.8370 (tmtt) cc_final: 0.7811 (tmtt) REVERT: H 118 ARG cc_start: 0.7726 (ttm170) cc_final: 0.6909 (ttm170) REVERT: H 121 GLU cc_start: 0.6386 (pp20) cc_final: 0.6058 (pp20) REVERT: H 141 GLU cc_start: 0.5823 (tp30) cc_final: 0.5479 (tp30) REVERT: H 153 ASN cc_start: 0.8308 (m-40) cc_final: 0.8025 (m-40) REVERT: H 154 TRP cc_start: 0.7961 (t-100) cc_final: 0.7751 (t-100) REVERT: H 248 LEU cc_start: 0.7033 (tp) cc_final: 0.6643 (mt) REVERT: I 31 ARG cc_start: 0.7979 (mtm110) cc_final: 0.7507 (mtm110) REVERT: I 61 LYS cc_start: 0.8125 (tppt) cc_final: 0.7620 (tppt) REVERT: I 95 ARG cc_start: 0.8005 (ttp-110) cc_final: 0.7804 (ptm160) REVERT: I 100 GLU cc_start: 0.7410 (OUTLIER) cc_final: 0.7057 (tm-30) REVERT: I 101 MET cc_start: 0.6667 (ppp) cc_final: 0.6250 (ppp) REVERT: I 117 LYS cc_start: 0.8379 (pttt) cc_final: 0.7052 (pttt) REVERT: I 132 ILE cc_start: 0.7705 (mm) cc_final: 0.7269 (tp) REVERT: I 135 GLU cc_start: 0.5356 (mm-30) cc_final: 0.4906 (mm-30) REVERT: I 153 ASN cc_start: 0.8001 (m-40) cc_final: 0.7769 (m-40) REVERT: I 156 LYS cc_start: 0.8557 (ttpp) cc_final: 0.8246 (ttpp) REVERT: I 161 LYS cc_start: 0.8327 (mtmm) cc_final: 0.7818 (ttmm) REVERT: I 171 MET cc_start: 0.7408 (mmm) cc_final: 0.7146 (mmm) REVERT: I 242 MET cc_start: 0.8091 (tpp) cc_final: 0.7662 (tmm) REVERT: I 247 ASN cc_start: 0.7532 (t0) cc_final: 0.7311 (t0) REVERT: I 258 ASP cc_start: 0.6598 (OUTLIER) cc_final: 0.6322 (m-30) REVERT: I 271 PHE cc_start: 0.7577 (t80) cc_final: 0.6846 (t80) REVERT: I 280 LYS cc_start: 0.8576 (mmtm) cc_final: 0.8281 (mmtm) REVERT: I 300 ARG cc_start: 0.6299 (ttp80) cc_final: 0.5631 (ttp80) REVERT: J 29 MET cc_start: 0.7353 (mtp) cc_final: 0.6730 (mtp) REVERT: J 30 ASP cc_start: 0.7538 (m-30) cc_final: 0.7213 (m-30) REVERT: J 60 LYS cc_start: 0.8294 (mmmt) cc_final: 0.7846 (mmmm) REVERT: J 84 LEU cc_start: 0.8588 (tp) cc_final: 0.8229 (tp) REVERT: J 89 LYS cc_start: 0.8257 (mmmt) cc_final: 0.7709 (ttmm) REVERT: J 117 LYS cc_start: 0.8447 (tmtt) cc_final: 0.7987 (tmtt) REVERT: J 118 ARG cc_start: 0.7740 (ttm170) cc_final: 0.7065 (ttm170) REVERT: J 121 GLU cc_start: 0.7730 (pp20) cc_final: 0.7474 (pp20) REVERT: J 122 LEU cc_start: 0.8618 (OUTLIER) cc_final: 0.8249 (mp) REVERT: J 151 VAL cc_start: 0.8800 (m) cc_final: 0.8494 (t) REVERT: J 156 LYS cc_start: 0.8167 (ttpp) cc_final: 0.7634 (ttmm) REVERT: J 157 MET cc_start: 0.7540 (ttp) cc_final: 0.7016 (ttp) REVERT: J 158 ILE cc_start: 0.8255 (tp) cc_final: 0.7956 (tt) REVERT: J 161 LYS cc_start: 0.8478 (mtmm) cc_final: 0.7897 (mtmm) REVERT: J 175 LYS cc_start: 0.8352 (ptmt) cc_final: 0.7885 (ptmt) REVERT: J 181 ASN cc_start: 0.8488 (t0) cc_final: 0.7905 (t0) REVERT: J 184 LEU cc_start: 0.8330 (mt) cc_final: 0.7760 (mt) REVERT: J 193 GLU cc_start: 0.7026 (tp30) cc_final: 0.6641 (tp30) REVERT: J 207 LYS cc_start: 0.8981 (mmtm) cc_final: 0.8769 (mmtm) REVERT: J 217 LEU cc_start: 0.7919 (OUTLIER) cc_final: 0.7657 (mt) REVERT: J 232 LYS cc_start: 0.8457 (mmtm) cc_final: 0.7909 (mmtm) REVERT: J 255 GLU cc_start: 0.7336 (mt-10) cc_final: 0.7081 (mt-10) REVERT: J 271 PHE cc_start: 0.7180 (t80) cc_final: 0.6790 (t80) REVERT: J 274 LYS cc_start: 0.8712 (mttt) cc_final: 0.8043 (mtmm) REVERT: J 285 LYS cc_start: 0.7968 (ttpp) cc_final: 0.7634 (ttpp) REVERT: K 16 PHE cc_start: 0.7475 (t80) cc_final: 0.6996 (t80) REVERT: K 22 VAL cc_start: 0.8057 (t) cc_final: 0.7780 (p) REVERT: K 26 LEU cc_start: 0.8697 (mt) cc_final: 0.8306 (mt) REVERT: K 29 MET cc_start: 0.7067 (mtp) cc_final: 0.6563 (mtp) REVERT: K 60 LYS cc_start: 0.8358 (mmmt) cc_final: 0.7852 (mmmt) REVERT: K 61 LYS cc_start: 0.8383 (tppt) cc_final: 0.7927 (tppt) REVERT: K 62 TYR cc_start: 0.8325 (t80) cc_final: 0.7844 (t80) REVERT: K 86 ASP cc_start: 0.7208 (t70) cc_final: 0.6869 (t70) REVERT: K 87 ASN cc_start: 0.7697 (m110) cc_final: 0.7470 (m-40) REVERT: K 89 LYS cc_start: 0.8488 (mmmt) cc_final: 0.8121 (mmtm) REVERT: K 98 LEU cc_start: 0.8132 (tp) cc_final: 0.7694 (tt) REVERT: K 117 LYS cc_start: 0.8543 (tmtt) cc_final: 0.8021 (tmtt) REVERT: K 118 ARG cc_start: 0.7632 (ttm170) cc_final: 0.6961 (ttm170) REVERT: K 121 GLU cc_start: 0.7304 (pp20) cc_final: 0.6868 (pp20) REVERT: K 135 GLU cc_start: 0.6648 (mm-30) cc_final: 0.5674 (tp30) REVERT: K 148 LEU cc_start: 0.7680 (OUTLIER) cc_final: 0.7387 (pp) REVERT: K 150 GLN cc_start: 0.8511 (mp10) cc_final: 0.8220 (mp10) REVERT: K 156 LYS cc_start: 0.8086 (tttt) cc_final: 0.7809 (tttt) REVERT: K 157 MET cc_start: 0.7870 (ttp) cc_final: 0.7583 (ttm) REVERT: K 161 LYS cc_start: 0.9063 (tppp) cc_final: 0.8617 (ttmm) REVERT: K 171 MET cc_start: 0.7460 (mmm) cc_final: 0.7131 (mmm) REVERT: K 173 TYR cc_start: 0.8539 (p90) cc_final: 0.8130 (p90) REVERT: K 179 GLN cc_start: 0.7886 (OUTLIER) cc_final: 0.7430 (mp10) REVERT: K 183 GLN cc_start: 0.7202 (pm20) cc_final: 0.6766 (pm20) REVERT: K 187 ARG cc_start: 0.7182 (ttm170) cc_final: 0.6613 (ttm170) REVERT: K 208 THR cc_start: 0.7598 (p) cc_final: 0.7359 (t) REVERT: K 217 LEU cc_start: 0.7145 (OUTLIER) cc_final: 0.6863 (mt) REVERT: K 242 MET cc_start: 0.7928 (tpp) cc_final: 0.7500 (tpt) REVERT: K 243 ARG cc_start: 0.7790 (ttm-80) cc_final: 0.7325 (ttm-80) REVERT: K 279 ASP cc_start: 0.7864 (p0) cc_final: 0.7437 (t0) REVERT: K 282 ASN cc_start: 0.7722 (p0) cc_final: 0.7502 (p0) REVERT: K 285 LYS cc_start: 0.8100 (tptt) cc_final: 0.7866 (tptm) REVERT: L 16 PHE cc_start: 0.7852 (t80) cc_final: 0.7224 (t80) REVERT: L 29 MET cc_start: 0.7733 (mtp) cc_final: 0.6259 (mtp) REVERT: L 37 ASP cc_start: 0.7263 (p0) cc_final: 0.6897 (p0) REVERT: L 41 GLU cc_start: 0.7362 (OUTLIER) cc_final: 0.7144 (tt0) REVERT: L 55 LYS cc_start: 0.8203 (mtmt) cc_final: 0.7944 (mtmt) REVERT: L 62 TYR cc_start: 0.7629 (t80) cc_final: 0.6817 (t80) REVERT: L 64 ASN cc_start: 0.8391 (t0) cc_final: 0.8123 (t0) REVERT: L 89 LYS cc_start: 0.7394 (mmmt) cc_final: 0.7070 (mmmt) REVERT: L 118 ARG cc_start: 0.7561 (OUTLIER) cc_final: 0.7306 (ttm110) REVERT: L 131 ILE cc_start: 0.7549 (OUTLIER) cc_final: 0.7045 (pt) REVERT: L 137 GLN cc_start: 0.8303 (pm20) cc_final: 0.8059 (pm20) REVERT: L 156 LYS cc_start: 0.7849 (ttpp) cc_final: 0.7402 (ttmm) REVERT: L 157 MET cc_start: 0.7632 (ptm) cc_final: 0.7403 (ptm) REVERT: L 161 LYS cc_start: 0.7999 (mtmm) cc_final: 0.7733 (pttm) REVERT: L 175 LYS cc_start: 0.8131 (ptmt) cc_final: 0.7616 (mtmm) REVERT: L 212 TYR cc_start: 0.7687 (m-10) cc_final: 0.7384 (m-80) REVERT: L 235 TYR cc_start: 0.6966 (t80) cc_final: 0.6387 (t80) REVERT: L 241 ASN cc_start: 0.8057 (t0) cc_final: 0.7511 (t0) REVERT: L 248 LEU cc_start: 0.8394 (OUTLIER) cc_final: 0.8132 (pp) REVERT: L 279 ASP cc_start: 0.7326 (p0) cc_final: 0.5710 (t0) REVERT: M 28 TYR cc_start: 0.7872 (m-10) cc_final: 0.7133 (m-10) REVERT: M 29 MET cc_start: 0.7013 (mtp) cc_final: 0.5982 (mtp) REVERT: M 55 LYS cc_start: 0.8127 (mtmt) cc_final: 0.7899 (mttp) REVERT: M 60 LYS cc_start: 0.8484 (mmmt) cc_final: 0.7998 (mmmt) REVERT: M 62 TYR cc_start: 0.7767 (t80) cc_final: 0.7124 (t80) REVERT: M 65 GLN cc_start: 0.7835 (OUTLIER) cc_final: 0.7552 (pp30) REVERT: M 84 LEU cc_start: 0.7762 (mt) cc_final: 0.7240 (mt) REVERT: M 101 MET cc_start: 0.6338 (ppp) cc_final: 0.5909 (ppp) REVERT: M 114 ARG cc_start: 0.7717 (tpt170) cc_final: 0.7312 (tpt170) REVERT: M 118 ARG cc_start: 0.7941 (OUTLIER) cc_final: 0.7290 (ttp-170) REVERT: M 133 ILE cc_start: 0.8653 (OUTLIER) cc_final: 0.7531 (mp) REVERT: M 136 PHE cc_start: 0.7393 (t80) cc_final: 0.6883 (t80) REVERT: M 153 ASN cc_start: 0.6777 (m-40) cc_final: 0.5951 (m-40) REVERT: M 154 TRP cc_start: 0.7458 (t60) cc_final: 0.7175 (t60) REVERT: M 171 MET cc_start: 0.7297 (mmm) cc_final: 0.7064 (mmm) REVERT: M 178 LEU cc_start: 0.8378 (OUTLIER) cc_final: 0.8085 (mp) REVERT: M 187 ARG cc_start: 0.7036 (tpp80) cc_final: 0.6681 (tpp80) REVERT: M 206 PHE cc_start: 0.7772 (t80) cc_final: 0.7278 (t80) REVERT: M 208 THR cc_start: 0.7480 (OUTLIER) cc_final: 0.6707 (t) REVERT: M 210 LEU cc_start: 0.8436 (mt) cc_final: 0.7908 (mt) REVERT: M 211 GLU cc_start: 0.7711 (pp20) cc_final: 0.6141 (pp20) REVERT: M 212 TYR cc_start: 0.6997 (m-10) cc_final: 0.6178 (m-80) REVERT: M 215 LYS cc_start: 0.8577 (OUTLIER) cc_final: 0.8170 (pttt) REVERT: M 220 GLU cc_start: 0.5774 (OUTLIER) cc_final: 0.5378 (pm20) REVERT: M 235 TYR cc_start: 0.7277 (t80) cc_final: 0.6764 (t80) REVERT: M 241 ASN cc_start: 0.7600 (t0) cc_final: 0.7154 (t0) REVERT: M 245 LEU cc_start: 0.8178 (tt) cc_final: 0.7743 (pp) REVERT: M 248 LEU cc_start: 0.8767 (OUTLIER) cc_final: 0.8365 (tp) REVERT: M 271 PHE cc_start: 0.7307 (t80) cc_final: 0.6275 (t80) REVERT: M 275 LEU cc_start: 0.8834 (OUTLIER) cc_final: 0.7865 (mp) REVERT: M 285 LYS cc_start: 0.8788 (tptt) cc_final: 0.8407 (mptt) REVERT: N 14 ARG cc_start: 0.7768 (mtm110) cc_final: 0.7485 (ptp-110) REVERT: N 29 MET cc_start: 0.7472 (mtp) cc_final: 0.7162 (mtp) REVERT: N 31 ARG cc_start: 0.5897 (ttp-170) cc_final: 0.5539 (tmm-80) REVERT: N 41 GLU cc_start: 0.5888 (OUTLIER) cc_final: 0.5504 (tp30) REVERT: N 60 LYS cc_start: 0.7205 (mmmt) cc_final: 0.6989 (mmmt) REVERT: N 89 LYS cc_start: 0.7547 (mmmt) cc_final: 0.7202 (mmmt) REVERT: N 209 PHE cc_start: 0.6940 (t80) cc_final: 0.6540 (t80) REVERT: N 212 TYR cc_start: 0.7627 (m-80) cc_final: 0.7347 (m-80) REVERT: N 237 PHE cc_start: 0.6645 (t80) cc_final: 0.6230 (t80) REVERT: N 242 MET cc_start: 0.6469 (tmm) cc_final: 0.6236 (tmm) REVERT: N 243 ARG cc_start: 0.7960 (mtp85) cc_final: 0.7681 (mmm-85) REVERT: N 248 LEU cc_start: 0.8522 (tt) cc_final: 0.8087 (pp) REVERT: N 271 PHE cc_start: 0.7227 (t80) cc_final: 0.6888 (t80) outliers start: 234 outliers final: 149 residues processed: 1419 average time/residue: 0.2489 time to fit residues: 544.6705 Evaluate side-chains 1465 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 201 poor density : 1264 time to evaluate : 1.291 ------------------------------------------------------------------------------- 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 64 ASN Chi-restraints excluded: chain A residue 77 ILE Chi-restraints excluded: chain A residue 79 VAL Chi-restraints excluded: chain A residue 92 ASP Chi-restraints excluded: chain A residue 100 GLU Chi-restraints excluded: chain A residue 146 ARG Chi-restraints excluded: chain A residue 168 ILE Chi-restraints excluded: chain A residue 189 SER 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 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 173 TYR Chi-restraints excluded: chain B residue 175 LYS 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 11 ARG 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 148 LEU Chi-restraints excluded: chain C residue 159 LEU Chi-restraints excluded: chain C residue 161 LYS Chi-restraints excluded: chain C residue 185 HIS 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 D residue 19 THR Chi-restraints excluded: chain D residue 29 MET 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 51 SER Chi-restraints excluded: chain D residue 116 THR Chi-restraints excluded: chain D residue 131 ILE Chi-restraints excluded: chain D residue 148 LEU 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 229 SER 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 51 SER Chi-restraints excluded: chain E residue 53 VAL Chi-restraints excluded: chain E residue 82 ILE Chi-restraints excluded: chain E residue 91 VAL Chi-restraints excluded: chain E residue 119 LEU Chi-restraints excluded: chain E residue 121 GLU Chi-restraints excluded: chain E residue 148 LEU Chi-restraints excluded: chain E residue 185 HIS 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 228 GLU Chi-restraints excluded: chain E residue 233 LYS Chi-restraints excluded: chain E residue 257 ILE 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 11 ARG Chi-restraints excluded: chain F residue 19 THR 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 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 262 GLU Chi-restraints excluded: chain F residue 265 THR Chi-restraints excluded: chain F residue 300 ARG 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 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 208 THR Chi-restraints excluded: chain G residue 225 LEU 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 119 LEU Chi-restraints excluded: chain H residue 134 ASP Chi-restraints excluded: chain H residue 167 VAL 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 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 245 LEU Chi-restraints excluded: chain I residue 258 ASP Chi-restraints excluded: chain I residue 262 GLU Chi-restraints excluded: chain J residue 19 THR Chi-restraints excluded: chain J residue 45 MET Chi-restraints excluded: chain J residue 65 GLN Chi-restraints excluded: chain J residue 81 HIS Chi-restraints excluded: chain J residue 101 MET Chi-restraints excluded: chain J residue 122 LEU Chi-restraints excluded: chain J residue 189 SER Chi-restraints excluded: chain J residue 208 THR Chi-restraints excluded: chain J residue 217 LEU Chi-restraints excluded: chain J residue 234 LEU Chi-restraints excluded: chain J residue 239 GLN 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 33 ARG Chi-restraints excluded: chain K residue 64 ASN Chi-restraints excluded: chain K residue 107 LEU Chi-restraints excluded: chain K residue 116 THR Chi-restraints excluded: chain K residue 130 LEU Chi-restraints excluded: chain K residue 148 LEU Chi-restraints excluded: chain K residue 179 GLN Chi-restraints excluded: chain K residue 217 LEU Chi-restraints excluded: chain K residue 275 LEU Chi-restraints excluded: chain K residue 280 LYS Chi-restraints excluded: chain L residue 41 GLU Chi-restraints excluded: chain L residue 45 MET Chi-restraints excluded: chain L residue 118 ARG Chi-restraints excluded: chain L residue 123 ILE Chi-restraints excluded: chain L residue 131 ILE Chi-restraints excluded: chain L residue 142 GLU Chi-restraints excluded: chain L residue 147 VAL Chi-restraints excluded: chain L residue 213 LEU Chi-restraints excluded: chain L residue 248 LEU Chi-restraints excluded: chain M residue 31 ARG Chi-restraints excluded: chain M residue 65 GLN Chi-restraints excluded: chain M residue 79 VAL Chi-restraints excluded: chain M residue 82 ILE Chi-restraints excluded: chain M residue 107 LEU 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 162 THR Chi-restraints excluded: chain M residue 178 LEU Chi-restraints excluded: chain M residue 179 GLN 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 220 GLU 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 275 LEU 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 81 HIS Chi-restraints excluded: chain N residue 82 ILE Chi-restraints excluded: chain N residue 100 GLU Chi-restraints excluded: chain N residue 166 ILE Chi-restraints excluded: chain N residue 173 TYR Chi-restraints excluded: chain N residue 208 THR Chi-restraints excluded: chain N residue 211 GLU Chi-restraints excluded: chain N residue 225 LEU Chi-restraints excluded: chain N residue 234 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 314 HIS Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 440 random chunks: chunk 294 optimal weight: 2.9990 chunk 382 optimal weight: 0.3980 chunk 389 optimal weight: 3.9990 chunk 72 optimal weight: 1.9990 chunk 134 optimal weight: 3.9990 chunk 326 optimal weight: 3.9990 chunk 237 optimal weight: 4.9990 chunk 89 optimal weight: 4.9990 chunk 6 optimal weight: 1.9990 chunk 19 optimal weight: 1.9990 chunk 386 optimal weight: 0.9990 overall best weight: 1.4788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 87 ASN ** B 160 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 183 GLN C 183 GLN D 81 HIS ** D 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 81 HIS G 185 HIS ** H 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 87 ASN ** J 160 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 239 GLN ** L 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 179 GLN M 191 GLN ** M 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4336 r_free = 0.4336 target = 0.170292 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.3902 r_free = 0.3902 target = 0.137051 restraints weight = 71456.828| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 45)----------------| | r_work = 0.3962 r_free = 0.3962 target = 0.141668 restraints weight = 39152.195| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.4002 r_free = 0.4002 target = 0.144752 restraints weight = 25222.138| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 29)----------------| | r_work = 0.4024 r_free = 0.4024 target = 0.146531 restraints weight = 18187.664| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 43)----------------| | r_work = 0.4044 r_free = 0.4044 target = 0.148082 restraints weight = 14719.312| |-----------------------------------------------------------------------------| r_work (final): 0.4041 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6633 moved from start: 0.5147 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.059 37270 Z= 0.187 Angle : 0.860 19.051 50798 Z= 0.426 Chirality : 0.049 0.366 5678 Planarity : 0.005 0.071 6232 Dihedral : 15.641 94.887 5682 Min Nonbonded Distance : 2.378 Molprobity Statistics. All-atom Clashscore : 16.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.02 % Favored : 91.98 % Rotamer: Outliers : 6.10 % Allowed : 34.86 % Favored : 59.04 % 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: -1.59 (0.13), residues: 4326 helix: -0.16 (0.11), residues: 2282 sheet: -1.85 (0.26), residues: 476 loop : -2.02 (0.15), residues: 1568 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.024 0.001 ARG I 118 TYR 0.048 0.002 TYR H 212 PHE 0.036 0.002 PHE B 136 TRP 0.013 0.002 TRP N 154 HIS 0.035 0.002 HIS F 81 Details of bonding type rmsd/Z covalent geometry : bond 0.00420 / 0.19 (37268) covalent geometry : angle 0.86022 / 0.43 (50798) hydrogen bonds : bond 0.03754 / 2.51 ( 1481) hydrogen bonds : angle 4.32879 / 3.10 ( 4320) Misc. bond : bond 0.00067 / 0.03 ( 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 1527 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 229 poor density : 1298 time to evaluate : 1.399 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: A 26 LEU cc_start: 0.7684 (tt) cc_final: 0.6769 (pp) REVERT: A 29 MET cc_start: 0.7657 (mtp) cc_final: 0.7455 (mtp) REVERT: A 31 ARG cc_start: 0.7886 (OUTLIER) cc_final: 0.7499 (ttp80) REVERT: A 34 ASP cc_start: 0.7114 (m-30) cc_final: 0.6888 (m-30) REVERT: A 60 LYS cc_start: 0.8261 (mttt) cc_final: 0.7796 (mttt) REVERT: A 64 ASN cc_start: 0.7985 (OUTLIER) cc_final: 0.7363 (p0) REVERT: A 89 LYS cc_start: 0.8087 (mmmt) cc_final: 0.7567 (mmmt) REVERT: A 95 ARG cc_start: 0.7931 (ptt180) cc_final: 0.7389 (ttp-170) REVERT: A 100 GLU cc_start: 0.7791 (tm-30) cc_final: 0.7288 (tt0) REVERT: A 114 ARG cc_start: 0.6439 (mtm-85) cc_final: 0.6124 (ptt-90) REVERT: A 117 LYS cc_start: 0.8474 (tmtt) cc_final: 0.8219 (tmtt) REVERT: A 157 MET cc_start: 0.8078 (ttp) cc_final: 0.7802 (ttp) REVERT: A 185 HIS cc_start: 0.7233 (t-170) cc_final: 0.6635 (t-170) REVERT: A 212 TYR cc_start: 0.7828 (m-10) cc_final: 0.7500 (m-10) REVERT: A 241 ASN cc_start: 0.7203 (t0) cc_final: 0.6847 (t0) REVERT: B 11 ARG cc_start: 0.7463 (OUTLIER) cc_final: 0.6728 (tmt170) REVERT: B 17 VAL cc_start: 0.7408 (m) cc_final: 0.6920 (p) REVERT: B 24 LYS cc_start: 0.8387 (tttt) cc_final: 0.8018 (ttpt) REVERT: B 28 TYR cc_start: 0.7984 (m-10) cc_final: 0.7277 (m-10) REVERT: B 31 ARG cc_start: 0.7672 (ttt90) cc_final: 0.7164 (ttt90) REVERT: B 41 GLU cc_start: 0.7498 (tp30) cc_final: 0.7032 (tp30) REVERT: B 80 LEU cc_start: 0.8598 (mp) cc_final: 0.7559 (tt) REVERT: B 82 ILE cc_start: 0.8304 (mp) cc_final: 0.7945 (mp) REVERT: B 89 LYS cc_start: 0.8348 (mmmt) cc_final: 0.8053 (mmmt) REVERT: B 92 ASP cc_start: 0.7888 (t0) cc_final: 0.7605 (t0) REVERT: B 98 LEU cc_start: 0.6979 (tp) cc_final: 0.6628 (tp) REVERT: B 109 GLU cc_start: 0.6563 (pm20) cc_final: 0.6127 (pm20) REVERT: B 110 THR cc_start: 0.8387 (m) cc_final: 0.8014 (p) REVERT: B 118 ARG cc_start: 0.7915 (ttm170) cc_final: 0.7655 (mtp85) REVERT: B 121 GLU cc_start: 0.7981 (mm-30) cc_final: 0.7623 (mm-30) REVERT: B 123 ILE cc_start: 0.8991 (OUTLIER) cc_final: 0.8714 (tp) REVERT: B 129 LYS cc_start: 0.8316 (ttpp) cc_final: 0.7900 (ttpp) REVERT: B 131 ILE cc_start: 0.8552 (OUTLIER) cc_final: 0.8223 (tp) REVERT: B 135 GLU cc_start: 0.7040 (mm-30) cc_final: 0.6696 (mm-30) REVERT: B 138 HIS cc_start: 0.7932 (m-70) cc_final: 0.7414 (m170) REVERT: B 157 MET cc_start: 0.7335 (ttp) cc_final: 0.6836 (ttp) REVERT: B 161 LYS cc_start: 0.7948 (mtmm) cc_final: 0.7147 (mtmm) REVERT: B 171 MET cc_start: 0.6737 (mmm) cc_final: 0.6504 (mmm) REVERT: B 179 GLN cc_start: 0.8022 (mp10) cc_final: 0.7320 (mp10) REVERT: B 185 HIS cc_start: 0.7604 (t70) cc_final: 0.7087 (t70) REVERT: B 214 ASP cc_start: 0.8016 (m-30) cc_final: 0.7578 (m-30) REVERT: B 215 LYS cc_start: 0.8567 (pttp) cc_final: 0.8296 (pttp) REVERT: B 248 LEU cc_start: 0.7388 (OUTLIER) cc_final: 0.7002 (tp) REVERT: B 258 ASP cc_start: 0.6835 (OUTLIER) cc_final: 0.6457 (m-30) REVERT: B 271 PHE cc_start: 0.7573 (t80) cc_final: 0.7125 (t80) REVERT: C 8 ARG cc_start: 0.7914 (mtm180) cc_final: 0.7471 (mtp85) REVERT: C 11 ARG cc_start: 0.7238 (OUTLIER) cc_final: 0.6699 (tmm-80) REVERT: C 16 PHE cc_start: 0.7413 (t80) cc_final: 0.6996 (t80) REVERT: C 35 LEU cc_start: 0.8733 (tp) cc_final: 0.8451 (mm) REVERT: C 40 SER cc_start: 0.8865 (m) cc_final: 0.8560 (p) REVERT: C 41 GLU cc_start: 0.7242 (OUTLIER) cc_final: 0.7023 (tt0) REVERT: C 44 CYS cc_start: 0.7523 (m) cc_final: 0.7281 (m) REVERT: C 61 LYS cc_start: 0.8464 (tppt) cc_final: 0.8058 (tppt) REVERT: C 98 LEU cc_start: 0.8357 (tp) cc_final: 0.8039 (tp) REVERT: C 101 MET cc_start: 0.7311 (ppp) cc_final: 0.6857 (ppp) REVERT: C 117 LYS cc_start: 0.8652 (tmtt) cc_final: 0.8445 (tmtt) REVERT: C 122 LEU cc_start: 0.8591 (OUTLIER) cc_final: 0.8369 (mt) REVERT: C 128 VAL cc_start: 0.8784 (t) cc_final: 0.8333 (p) REVERT: C 129 LYS cc_start: 0.8715 (mttp) cc_final: 0.8062 (mtmm) REVERT: C 134 ASP cc_start: 0.6799 (m-30) cc_final: 0.6378 (m-30) REVERT: C 135 GLU cc_start: 0.7035 (mm-30) cc_final: 0.6576 (mm-30) REVERT: C 137 GLN cc_start: 0.8216 (pm20) cc_final: 0.7477 (pm20) REVERT: C 153 ASN cc_start: 0.8425 (m-40) cc_final: 0.7459 (m-40) REVERT: C 156 LYS cc_start: 0.8271 (ttpp) cc_final: 0.8071 (ttpt) REVERT: C 166 ILE cc_start: 0.8404 (tp) cc_final: 0.7771 (pt) REVERT: C 191 GLN cc_start: 0.8053 (mp10) cc_final: 0.7247 (mp10) REVERT: C 194 LEU cc_start: 0.8239 (OUTLIER) cc_final: 0.7762 (tt) REVERT: C 199 TYR cc_start: 0.4586 (p90) cc_final: 0.4100 (p90) REVERT: C 211 GLU cc_start: 0.7287 (pp20) cc_final: 0.6942 (pp20) REVERT: C 241 ASN cc_start: 0.7643 (t0) cc_final: 0.7405 (t0) REVERT: C 251 GLN cc_start: 0.8101 (mm-40) cc_final: 0.7318 (mm110) REVERT: C 279 ASP cc_start: 0.6551 (p0) cc_final: 0.6168 (p0) REVERT: D 8 ARG cc_start: 0.8051 (ptp-110) cc_final: 0.7747 (ptp-110) REVERT: D 29 MET cc_start: 0.6997 (OUTLIER) cc_final: 0.6549 (mmp) REVERT: D 36 SER cc_start: 0.8594 (m) cc_final: 0.8076 (p) REVERT: D 37 ASP cc_start: 0.7163 (p0) cc_final: 0.6834 (p0) REVERT: D 41 GLU cc_start: 0.7259 (OUTLIER) cc_final: 0.7047 (mp0) REVERT: D 60 LYS cc_start: 0.8099 (mmmt) cc_final: 0.7779 (mmtp) REVERT: D 61 LYS cc_start: 0.8433 (tppt) cc_final: 0.7659 (tppt) REVERT: D 64 ASN cc_start: 0.8687 (t0) cc_final: 0.8419 (t0) REVERT: D 86 ASP cc_start: 0.6979 (t70) cc_final: 0.6740 (t70) REVERT: D 87 ASN cc_start: 0.8416 (m110) cc_final: 0.8138 (m110) REVERT: D 100 GLU cc_start: 0.7449 (tm-30) cc_final: 0.7170 (tm-30) REVERT: D 114 ARG cc_start: 0.7464 (ptp-170) cc_final: 0.7115 (ptp-170) REVERT: D 150 GLN cc_start: 0.8296 (mp10) cc_final: 0.8092 (mp10) REVERT: D 164 CYS cc_start: 0.7374 (t) cc_final: 0.6842 (t) REVERT: D 173 TYR cc_start: 0.8235 (p90) cc_final: 0.7816 (p90) REVERT: D 188 PHE cc_start: 0.7396 (m-10) cc_final: 0.7162 (m-10) REVERT: D 191 GLN cc_start: 0.7433 (mp10) cc_final: 0.7048 (mp10) REVERT: D 211 GLU cc_start: 0.7584 (pp20) cc_final: 0.7062 (pp20) REVERT: D 212 TYR cc_start: 0.7262 (m-10) cc_final: 0.6884 (m-10) REVERT: D 213 LEU cc_start: 0.8159 (OUTLIER) cc_final: 0.7905 (tt) REVERT: D 222 GLN cc_start: 0.8201 (tp-100) cc_final: 0.7985 (tp40) REVERT: D 237 PHE cc_start: 0.7070 (t80) cc_final: 0.6674 (t80) REVERT: D 241 ASN cc_start: 0.7510 (m-40) cc_final: 0.7231 (m-40) REVERT: D 258 ASP cc_start: 0.6949 (OUTLIER) cc_final: 0.6519 (m-30) REVERT: D 261 HIS cc_start: 0.6402 (m90) cc_final: 0.6076 (m-70) REVERT: D 265 THR cc_start: 0.6930 (OUTLIER) cc_final: 0.6558 (p) REVERT: D 271 PHE cc_start: 0.7908 (t80) cc_final: 0.7441 (t80) REVERT: D 279 ASP cc_start: 0.5617 (t0) cc_final: 0.5245 (t0) REVERT: D 280 LYS cc_start: 0.7622 (mptt) cc_final: 0.6999 (mppt) REVERT: D 296 GLU cc_start: 0.7031 (OUTLIER) cc_final: 0.6743 (tm-30) REVERT: D 308 TRP cc_start: 0.7853 (m100) cc_final: 0.7079 (m100) REVERT: E 23 ARG cc_start: 0.7967 (ptp90) cc_final: 0.7426 (ptt-90) REVERT: E 24 LYS cc_start: 0.8252 (OUTLIER) cc_final: 0.7912 (tttp) REVERT: E 31 ARG cc_start: 0.8389 (ttt90) cc_final: 0.8087 (mtp85) REVERT: E 41 GLU cc_start: 0.7145 (OUTLIER) cc_final: 0.6825 (tp30) REVERT: E 59 ILE cc_start: 0.8177 (mt) cc_final: 0.7887 (mm) REVERT: E 60 LYS cc_start: 0.8416 (mttm) cc_final: 0.7973 (mmtp) REVERT: E 61 LYS cc_start: 0.8280 (tppt) cc_final: 0.7960 (tppt) REVERT: E 107 LEU cc_start: 0.7771 (pt) cc_final: 0.7545 (tt) REVERT: E 109 GLU cc_start: 0.7278 (pp20) cc_final: 0.6339 (pm20) REVERT: E 114 ARG cc_start: 0.7388 (ptp-110) cc_final: 0.6774 (mtp85) REVERT: E 118 ARG cc_start: 0.7864 (ttm170) cc_final: 0.7529 (ttm-80) REVERT: E 129 LYS cc_start: 0.8450 (mmtt) cc_final: 0.8124 (mmtt) REVERT: E 141 GLU cc_start: 0.6933 (tm-30) cc_final: 0.6667 (tm-30) REVERT: E 146 ARG cc_start: 0.7702 (ptm160) cc_final: 0.7456 (ttt90) REVERT: E 150 GLN cc_start: 0.7698 (mp10) cc_final: 0.7448 (mp10) REVERT: E 175 LYS cc_start: 0.8511 (ptmt) cc_final: 0.7774 (ttpp) REVERT: E 176 VAL cc_start: 0.8561 (m) cc_final: 0.8124 (p) REVERT: E 179 GLN cc_start: 0.7052 (mm-40) cc_final: 0.6783 (mm-40) REVERT: E 187 ARG cc_start: 0.7086 (mtt180) cc_final: 0.6819 (mtt180) REVERT: E 210 LEU cc_start: 0.8295 (mt) cc_final: 0.7890 (mt) REVERT: E 211 GLU cc_start: 0.7797 (OUTLIER) cc_final: 0.7370 (pp20) REVERT: E 212 TYR cc_start: 0.7589 (m-10) cc_final: 0.6828 (m-80) REVERT: E 217 LEU cc_start: 0.7869 (OUTLIER) cc_final: 0.7423 (mp) REVERT: E 233 LYS cc_start: 0.7348 (OUTLIER) cc_final: 0.6980 (pttm) REVERT: E 246 ARG cc_start: 0.8222 (tpt-90) cc_final: 0.7803 (tpp80) REVERT: E 263 THR cc_start: 0.8109 (m) cc_final: 0.7888 (p) REVERT: E 276 THR cc_start: 0.7719 (t) cc_final: 0.7502 (m) REVERT: E 277 SER cc_start: 0.8002 (p) cc_final: 0.7793 (p) REVERT: E 282 ASN cc_start: 0.7529 (p0) cc_final: 0.7237 (p0) REVERT: F 11 ARG cc_start: 0.7279 (OUTLIER) cc_final: 0.6534 (tmt-80) REVERT: F 13 LYS cc_start: 0.8721 (tptt) cc_final: 0.8236 (tptm) REVERT: F 23 ARG cc_start: 0.8176 (mtm110) cc_final: 0.7784 (mtm-85) REVERT: F 26 LEU cc_start: 0.7829 (mt) cc_final: 0.7465 (pp) REVERT: F 29 MET cc_start: 0.7108 (mtp) cc_final: 0.6742 (mtp) REVERT: F 32 CYS cc_start: 0.8479 (m) cc_final: 0.7549 (m) REVERT: F 39 GLU cc_start: 0.7134 (mp0) cc_final: 0.6803 (mp0) REVERT: F 45 MET cc_start: 0.7513 (ttp) cc_final: 0.7247 (ttm) REVERT: F 89 LYS cc_start: 0.7534 (mmmt) cc_final: 0.7270 (mmmt) REVERT: F 96 GLU cc_start: 0.7523 (pp20) cc_final: 0.7319 (pp20) REVERT: F 109 GLU cc_start: 0.8052 (pm20) cc_final: 0.7474 (tm-30) REVERT: F 114 ARG cc_start: 0.7110 (ptt-90) cc_final: 0.6501 (ptt-90) REVERT: F 141 GLU cc_start: 0.6785 (mp0) cc_final: 0.6351 (tm-30) REVERT: F 146 ARG cc_start: 0.7315 (ptm160) cc_final: 0.6619 (ptm160) REVERT: F 150 GLN cc_start: 0.7472 (mm-40) cc_final: 0.6896 (mm110) REVERT: F 153 ASN cc_start: 0.8408 (m110) cc_final: 0.8021 (m110) REVERT: F 155 LEU cc_start: 0.8627 (mt) cc_final: 0.8387 (mt) REVERT: F 156 LYS cc_start: 0.8495 (ttpp) cc_final: 0.7921 (ttmm) REVERT: F 160 ASN cc_start: 0.8099 (m-40) cc_final: 0.7710 (m-40) REVERT: F 165 PRO cc_start: 0.8634 (Cg_endo) cc_final: 0.8412 (Cg_exo) REVERT: F 171 MET cc_start: 0.7019 (mmm) cc_final: 0.6276 (mmm) REVERT: F 175 LYS cc_start: 0.8006 (ptmt) cc_final: 0.7224 (ptmt) REVERT: F 179 GLN cc_start: 0.8314 (mt0) cc_final: 0.7626 (mt0) REVERT: F 191 GLN cc_start: 0.6143 (mp10) cc_final: 0.5767 (mp-120) REVERT: F 213 LEU cc_start: 0.8239 (tt) cc_final: 0.7973 (tt) REVERT: F 230 LEU cc_start: 0.8172 (tp) cc_final: 0.7846 (tt) REVERT: F 233 LYS cc_start: 0.8049 (pttm) cc_final: 0.7609 (mtmm) REVERT: F 255 GLU cc_start: 0.8246 (tt0) cc_final: 0.7839 (tt0) REVERT: F 269 PHE cc_start: 0.7075 (t80) cc_final: 0.6712 (t80) REVERT: F 271 PHE cc_start: 0.7631 (t80) cc_final: 0.7200 (t80) REVERT: G 11 ARG cc_start: 0.7822 (tmm-80) cc_final: 0.7258 (tmm-80) REVERT: G 29 MET cc_start: 0.6854 (mtp) cc_final: 0.6307 (mtp) REVERT: G 60 LYS cc_start: 0.8168 (mmmt) cc_final: 0.7618 (tptp) REVERT: G 61 LYS cc_start: 0.8269 (tppt) cc_final: 0.7320 (tppt) REVERT: G 121 GLU cc_start: 0.5775 (OUTLIER) cc_final: 0.5241 (pp20) REVERT: G 134 ASP cc_start: 0.6158 (OUTLIER) cc_final: 0.5606 (m-30) REVERT: G 141 GLU cc_start: 0.6771 (tp30) cc_final: 0.6453 (tp30) REVERT: G 153 ASN cc_start: 0.7287 (m-40) cc_final: 0.6913 (m110) REVERT: G 168 ILE cc_start: 0.8028 (mm) cc_final: 0.7825 (mm) REVERT: G 171 MET cc_start: 0.7144 (mmm) cc_final: 0.6757 (mmm) REVERT: G 210 LEU cc_start: 0.8187 (mt) cc_final: 0.6761 (tp) REVERT: G 214 ASP cc_start: 0.7508 (m-30) cc_final: 0.7103 (m-30) REVERT: G 243 ARG cc_start: 0.6640 (ttm170) cc_final: 0.6258 (ttm170) REVERT: G 263 THR cc_start: 0.7177 (t) cc_final: 0.6837 (m) REVERT: H 11 ARG cc_start: 0.7795 (tmm-80) cc_final: 0.7240 (tmm-80) REVERT: H 17 VAL cc_start: 0.5820 (OUTLIER) cc_final: 0.4855 (m) REVERT: H 60 LYS cc_start: 0.8656 (mmmt) cc_final: 0.7822 (mmmm) REVERT: H 101 MET cc_start: 0.4777 (ppp) cc_final: 0.4356 (ppp) REVERT: H 117 LYS cc_start: 0.8385 (tmtt) cc_final: 0.7802 (tmtt) REVERT: H 118 ARG cc_start: 0.7735 (ttm170) cc_final: 0.6911 (ttm170) REVERT: H 121 GLU cc_start: 0.6392 (pp20) cc_final: 0.6070 (pp20) REVERT: H 141 GLU cc_start: 0.6002 (tp30) cc_final: 0.5618 (tp30) REVERT: H 153 ASN cc_start: 0.8358 (m-40) cc_final: 0.8127 (m-40) REVERT: H 154 TRP cc_start: 0.7944 (t-100) cc_final: 0.7715 (t-100) REVERT: I 31 ARG cc_start: 0.7993 (mtm110) cc_final: 0.7539 (ttp-110) REVERT: I 59 ILE cc_start: 0.8493 (OUTLIER) cc_final: 0.8116 (tt) REVERT: I 61 LYS cc_start: 0.8162 (tppt) cc_final: 0.7645 (tppt) REVERT: I 100 GLU cc_start: 0.7574 (OUTLIER) cc_final: 0.7195 (tm-30) REVERT: I 101 MET cc_start: 0.6841 (ppp) cc_final: 0.6411 (ppp) REVERT: I 114 ARG cc_start: 0.7980 (mtm180) cc_final: 0.7628 (mtm110) REVERT: I 117 LYS cc_start: 0.8015 (pttt) cc_final: 0.7470 (pttt) REVERT: I 135 GLU cc_start: 0.5519 (mm-30) cc_final: 0.5049 (mm-30) REVERT: I 153 ASN cc_start: 0.7985 (m-40) cc_final: 0.7645 (m-40) REVERT: I 156 LYS cc_start: 0.8535 (ttpp) cc_final: 0.8263 (ttpp) REVERT: I 161 LYS cc_start: 0.8345 (mtmm) cc_final: 0.7823 (ttmm) REVERT: I 171 MET cc_start: 0.7455 (mmm) cc_final: 0.7127 (mmm) REVERT: I 195 ARG cc_start: 0.6263 (mmm-85) cc_final: 0.6011 (mmm-85) REVERT: I 242 MET cc_start: 0.8136 (tpp) cc_final: 0.7673 (tmm) REVERT: I 247 ASN cc_start: 0.7552 (t0) cc_final: 0.7329 (t0) REVERT: I 258 ASP cc_start: 0.6622 (OUTLIER) cc_final: 0.6352 (m-30) REVERT: I 271 PHE cc_start: 0.7623 (t80) cc_final: 0.6863 (t80) REVERT: I 280 LYS cc_start: 0.8581 (mmtm) cc_final: 0.8342 (mmtm) REVERT: I 300 ARG cc_start: 0.6465 (ttp80) cc_final: 0.5769 (ttp80) REVERT: J 29 MET cc_start: 0.7380 (mtp) cc_final: 0.6807 (mtp) REVERT: J 30 ASP cc_start: 0.7607 (m-30) cc_final: 0.7393 (m-30) REVERT: J 60 LYS cc_start: 0.8347 (mmmt) cc_final: 0.7910 (mmmm) REVERT: J 84 LEU cc_start: 0.8584 (tp) cc_final: 0.8244 (tp) REVERT: J 87 ASN cc_start: 0.8337 (m-40) cc_final: 0.8093 (m110) REVERT: J 89 LYS cc_start: 0.8257 (mmmt) cc_final: 0.7718 (ttmm) REVERT: J 100 GLU cc_start: 0.7605 (tp30) cc_final: 0.7368 (tp30) REVERT: J 117 LYS cc_start: 0.8476 (tmtt) cc_final: 0.8261 (tmtt) REVERT: J 118 ARG cc_start: 0.7763 (ttm170) cc_final: 0.7392 (ttm170) REVERT: J 122 LEU cc_start: 0.8620 (OUTLIER) cc_final: 0.8348 (mp) REVERT: J 151 VAL cc_start: 0.8773 (m) cc_final: 0.8488 (t) REVERT: J 156 LYS cc_start: 0.8228 (ttpp) cc_final: 0.7644 (ttmm) REVERT: J 157 MET cc_start: 0.7492 (ttp) cc_final: 0.7129 (ttp) REVERT: J 158 ILE cc_start: 0.8275 (tp) cc_final: 0.7960 (tt) REVERT: J 161 LYS cc_start: 0.8497 (mtmm) cc_final: 0.7933 (mtmt) REVERT: J 175 LYS cc_start: 0.8346 (ptmt) cc_final: 0.7905 (ptmt) REVERT: J 181 ASN cc_start: 0.8491 (t0) cc_final: 0.7977 (t0) REVERT: J 184 LEU cc_start: 0.8356 (mt) cc_final: 0.7781 (mt) REVERT: J 193 GLU cc_start: 0.7049 (tp30) cc_final: 0.6677 (tp30) REVERT: J 207 LYS cc_start: 0.8912 (mmtm) cc_final: 0.8690 (mmtm) REVERT: J 217 LEU cc_start: 0.7946 (OUTLIER) cc_final: 0.7688 (mt) REVERT: J 232 LYS cc_start: 0.8485 (mmtm) cc_final: 0.8097 (mmtm) REVERT: J 255 GLU cc_start: 0.7382 (mt-10) cc_final: 0.7070 (mt-10) REVERT: J 271 PHE cc_start: 0.7226 (t80) cc_final: 0.6813 (t80) REVERT: J 274 LYS cc_start: 0.8713 (mttt) cc_final: 0.8047 (mtmm) REVERT: J 280 LYS cc_start: 0.8478 (mmtp) cc_final: 0.8101 (mmmm) REVERT: J 285 LYS cc_start: 0.8058 (ttpp) cc_final: 0.7720 (ttpp) REVERT: K 16 PHE cc_start: 0.7522 (t80) cc_final: 0.7057 (t80) REVERT: K 22 VAL cc_start: 0.8061 (t) cc_final: 0.7792 (p) REVERT: K 26 LEU cc_start: 0.8713 (mt) cc_final: 0.8323 (mt) REVERT: K 29 MET cc_start: 0.7101 (mtp) cc_final: 0.6584 (mtp) REVERT: K 60 LYS cc_start: 0.8227 (mmmt) cc_final: 0.7790 (mmmt) REVERT: K 61 LYS cc_start: 0.8411 (tppt) cc_final: 0.7945 (tppt) REVERT: K 62 TYR cc_start: 0.8298 (t80) cc_final: 0.7870 (t80) REVERT: K 86 ASP cc_start: 0.7229 (t70) cc_final: 0.6908 (t70) REVERT: K 89 LYS cc_start: 0.8498 (mmmt) cc_final: 0.8157 (mmtm) REVERT: K 98 LEU cc_start: 0.8148 (tp) cc_final: 0.7850 (tt) REVERT: K 117 LYS cc_start: 0.8580 (tmtt) cc_final: 0.8076 (tmtt) REVERT: K 118 ARG cc_start: 0.7625 (ttm170) cc_final: 0.6986 (ttm170) REVERT: K 121 GLU cc_start: 0.7408 (pp20) cc_final: 0.6964 (pp20) REVERT: K 135 GLU cc_start: 0.6464 (mm-30) cc_final: 0.5621 (mm-30) REVERT: K 148 LEU cc_start: 0.7682 (OUTLIER) cc_final: 0.7391 (pp) REVERT: K 150 GLN cc_start: 0.8512 (mp10) cc_final: 0.8228 (mp10) REVERT: K 157 MET cc_start: 0.7857 (ttp) cc_final: 0.7592 (ttm) REVERT: K 161 LYS cc_start: 0.9085 (tppp) cc_final: 0.8646 (ttmm) REVERT: K 171 MET cc_start: 0.7537 (mmm) cc_final: 0.7188 (mmm) REVERT: K 173 TYR cc_start: 0.8693 (p90) cc_final: 0.8252 (p90) REVERT: K 179 GLN cc_start: 0.7908 (OUTLIER) cc_final: 0.7639 (mp10) REVERT: K 187 ARG cc_start: 0.7189 (ttm170) cc_final: 0.6949 (ttm-80) REVERT: K 243 ARG cc_start: 0.7808 (ttm-80) cc_final: 0.7377 (ttm-80) REVERT: K 279 ASP cc_start: 0.7895 (p0) cc_final: 0.7492 (t0) REVERT: K 282 ASN cc_start: 0.7758 (p0) cc_final: 0.7546 (p0) REVERT: K 285 LYS cc_start: 0.8114 (tptt) cc_final: 0.7862 (tptm) REVERT: L 29 MET cc_start: 0.7722 (mtp) cc_final: 0.6227 (mtp) REVERT: L 31 ARG cc_start: 0.7589 (ptm-80) cc_final: 0.7224 (ptm160) REVERT: L 37 ASP cc_start: 0.7346 (p0) cc_final: 0.6967 (p0) REVERT: L 41 GLU cc_start: 0.7380 (OUTLIER) cc_final: 0.7147 (tt0) REVERT: L 46 MET cc_start: 0.7016 (OUTLIER) cc_final: 0.6700 (tmm) REVERT: L 51 SER cc_start: 0.7689 (t) cc_final: 0.7476 (p) REVERT: L 62 TYR cc_start: 0.7679 (t80) cc_final: 0.6841 (t80) REVERT: L 64 ASN cc_start: 0.8458 (t0) cc_final: 0.8167 (t0) REVERT: L 89 LYS cc_start: 0.7440 (mmmt) cc_final: 0.7107 (mmmt) REVERT: L 96 GLU cc_start: 0.6825 (pp20) cc_final: 0.6449 (pp20) REVERT: L 131 ILE cc_start: 0.7612 (OUTLIER) cc_final: 0.7073 (pt) REVERT: L 156 LYS cc_start: 0.7845 (ttpp) cc_final: 0.7414 (ttmm) REVERT: L 157 MET cc_start: 0.7718 (ptm) cc_final: 0.7485 (ptm) REVERT: L 161 LYS cc_start: 0.8094 (mtmm) cc_final: 0.7867 (pttm) REVERT: L 175 LYS cc_start: 0.8138 (ptmt) cc_final: 0.7510 (mtmm) REVERT: L 191 GLN cc_start: 0.7146 (mt0) cc_final: 0.6699 (mt0) REVERT: L 212 TYR cc_start: 0.7707 (m-10) cc_final: 0.7423 (m-80) REVERT: L 235 TYR cc_start: 0.7018 (t80) cc_final: 0.6433 (t80) REVERT: L 241 ASN cc_start: 0.8094 (t0) cc_final: 0.7549 (t0) REVERT: L 248 LEU cc_start: 0.8412 (OUTLIER) cc_final: 0.8151 (pp) REVERT: L 279 ASP cc_start: 0.7418 (p0) cc_final: 0.5816 (t0) REVERT: M 28 TYR cc_start: 0.7908 (m-10) cc_final: 0.7180 (m-10) REVERT: M 29 MET cc_start: 0.7174 (mtp) cc_final: 0.6142 (mtp) REVERT: M 60 LYS cc_start: 0.8500 (mmmt) cc_final: 0.7948 (mmmt) REVERT: M 62 TYR cc_start: 0.7907 (t80) cc_final: 0.7271 (t80) REVERT: M 65 GLN cc_start: 0.7853 (OUTLIER) cc_final: 0.7589 (pp30) REVERT: M 84 LEU cc_start: 0.7791 (mt) cc_final: 0.7348 (mt) REVERT: M 101 MET cc_start: 0.6502 (ppp) cc_final: 0.5760 (ppp) REVERT: M 114 ARG cc_start: 0.7679 (tpt170) cc_final: 0.7282 (tpt170) REVERT: M 118 ARG cc_start: 0.7997 (OUTLIER) cc_final: 0.7316 (ttp-170) REVERT: M 136 PHE cc_start: 0.7379 (t80) cc_final: 0.6870 (t80) REVERT: M 153 ASN cc_start: 0.6778 (m-40) cc_final: 0.5951 (m-40) REVERT: M 154 TRP cc_start: 0.7476 (t60) cc_final: 0.7152 (t60) REVERT: M 171 MET cc_start: 0.7378 (mmm) cc_final: 0.7173 (mmm) REVERT: M 178 LEU cc_start: 0.8407 (OUTLIER) cc_final: 0.8157 (mp) REVERT: M 206 PHE cc_start: 0.7824 (t80) cc_final: 0.7352 (t80) REVERT: M 208 THR cc_start: 0.7515 (OUTLIER) cc_final: 0.6783 (t) REVERT: M 210 LEU cc_start: 0.8434 (mt) cc_final: 0.7949 (mt) REVERT: M 211 GLU cc_start: 0.7739 (pp20) cc_final: 0.6867 (pp20) REVERT: M 212 TYR cc_start: 0.7075 (m-10) cc_final: 0.6706 (m-80) REVERT: M 215 LYS cc_start: 0.8567 (OUTLIER) cc_final: 0.8331 (pttp) REVERT: M 220 GLU cc_start: 0.5784 (OUTLIER) cc_final: 0.5396 (pm20) REVERT: M 235 TYR cc_start: 0.7388 (t80) cc_final: 0.6828 (t80) REVERT: M 241 ASN cc_start: 0.7173 (t0) cc_final: 0.6939 (t0) REVERT: M 245 LEU cc_start: 0.8073 (tt) cc_final: 0.7705 (pp) REVERT: M 248 LEU cc_start: 0.8774 (OUTLIER) cc_final: 0.8425 (tp) REVERT: M 255 GLU cc_start: 0.7120 (mt-10) cc_final: 0.6792 (tt0) REVERT: M 271 PHE cc_start: 0.7166 (t80) cc_final: 0.6229 (t80) REVERT: M 275 LEU cc_start: 0.8788 (mt) cc_final: 0.7856 (mp) REVERT: M 284 TRP cc_start: 0.6999 (t60) cc_final: 0.6210 (t60) REVERT: M 285 LYS cc_start: 0.8806 (tptt) cc_final: 0.8442 (mptt) REVERT: N 14 ARG cc_start: 0.7738 (mtm110) cc_final: 0.7437 (ptp-110) REVERT: N 29 MET cc_start: 0.7499 (mtp) cc_final: 0.7188 (mtp) REVERT: N 41 GLU cc_start: 0.6143 (OUTLIER) cc_final: 0.5691 (tp30) REVERT: N 89 LYS cc_start: 0.7589 (mmmt) cc_final: 0.7223 (mmmt) REVERT: N 209 PHE cc_start: 0.7014 (t80) cc_final: 0.6635 (t80) REVERT: N 212 TYR cc_start: 0.7955 (m-80) cc_final: 0.7656 (m-80) REVERT: N 237 PHE cc_start: 0.6837 (t80) cc_final: 0.6456 (t80) REVERT: N 242 MET cc_start: 0.6484 (tmm) cc_final: 0.6255 (tmm) REVERT: N 243 ARG cc_start: 0.7983 (mtp85) cc_final: 0.7700 (mmm-85) REVERT: N 248 LEU cc_start: 0.8573 (tt) cc_final: 0.8132 (pp) REVERT: N 300 ARG cc_start: 0.6943 (tpp80) cc_final: 0.6717 (tpp80) outliers start: 229 outliers final: 154 residues processed: 1414 average time/residue: 0.2537 time to fit residues: 554.2399 Evaluate side-chains 1483 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 199 poor density : 1284 time to evaluate : 1.459 ------------------------------------------------------------------------------- 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 64 ASN Chi-restraints excluded: chain A residue 77 ILE Chi-restraints excluded: chain A residue 168 ILE Chi-restraints excluded: chain A residue 189 SER 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 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 146 ARG Chi-restraints excluded: chain B residue 175 LYS Chi-restraints excluded: chain B residue 189 SER 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 11 ARG 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 107 LEU 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 148 LEU Chi-restraints excluded: chain C residue 159 LEU Chi-restraints excluded: chain C residue 161 LYS Chi-restraints excluded: chain C residue 175 LYS Chi-restraints excluded: chain C residue 194 LEU Chi-restraints excluded: chain C residue 208 THR Chi-restraints excluded: chain C residue 248 LEU Chi-restraints excluded: chain D residue 19 THR Chi-restraints excluded: chain D residue 29 MET 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 51 SER Chi-restraints excluded: chain D residue 65 GLN Chi-restraints excluded: chain D residue 116 THR Chi-restraints excluded: chain D residue 131 ILE Chi-restraints excluded: chain D residue 148 LEU 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 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 24 LYS 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 51 SER Chi-restraints excluded: chain E residue 53 VAL Chi-restraints excluded: chain E residue 82 ILE Chi-restraints excluded: chain E residue 91 VAL Chi-restraints excluded: chain E residue 119 LEU Chi-restraints excluded: chain E residue 183 GLN Chi-restraints excluded: chain E residue 185 HIS 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 228 GLU Chi-restraints excluded: chain E residue 233 LYS Chi-restraints excluded: chain E residue 258 ASP Chi-restraints excluded: chain E residue 261 HIS Chi-restraints excluded: chain E residue 269 PHE 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 11 ARG Chi-restraints excluded: chain F residue 19 THR 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 131 ILE Chi-restraints excluded: chain F residue 166 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 300 ARG 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 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 148 LEU Chi-restraints excluded: chain G residue 208 THR 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 29 MET 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 119 LEU Chi-restraints excluded: chain H residue 134 ASP Chi-restraints excluded: chain H residue 167 VAL 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 59 ILE Chi-restraints excluded: chain I residue 84 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 178 LEU 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 19 THR Chi-restraints excluded: chain J residue 45 MET Chi-restraints excluded: chain J residue 81 HIS Chi-restraints excluded: chain J residue 101 MET Chi-restraints excluded: chain J residue 122 LEU Chi-restraints excluded: chain J residue 189 SER Chi-restraints excluded: chain J residue 208 THR Chi-restraints excluded: chain J residue 217 LEU Chi-restraints excluded: chain J residue 234 LEU Chi-restraints excluded: chain J residue 239 GLN 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 130 LEU Chi-restraints excluded: chain K residue 148 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 275 LEU Chi-restraints excluded: chain K residue 280 LYS Chi-restraints excluded: chain K residue 312 LEU Chi-restraints excluded: chain L residue 41 GLU Chi-restraints excluded: chain L residue 45 MET Chi-restraints excluded: chain L residue 46 MET Chi-restraints excluded: chain L residue 123 ILE Chi-restraints excluded: chain L residue 131 ILE Chi-restraints excluded: chain L residue 142 GLU Chi-restraints excluded: chain L residue 147 VAL Chi-restraints excluded: chain L residue 213 LEU Chi-restraints excluded: chain L residue 248 LEU Chi-restraints excluded: chain L residue 254 ILE Chi-restraints excluded: chain M residue 65 GLN Chi-restraints excluded: chain M residue 79 VAL Chi-restraints excluded: chain M residue 82 ILE Chi-restraints excluded: chain M residue 107 LEU Chi-restraints excluded: chain M residue 115 LEU Chi-restraints excluded: chain M residue 118 ARG Chi-restraints excluded: chain M residue 162 THR Chi-restraints excluded: chain M residue 166 ILE Chi-restraints excluded: chain M residue 178 LEU Chi-restraints excluded: chain M residue 179 GLN Chi-restraints excluded: chain M residue 184 LEU 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 220 GLU 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 280 LYS 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 59 ILE Chi-restraints excluded: chain N residue 81 HIS Chi-restraints excluded: chain N residue 82 ILE Chi-restraints excluded: chain N residue 97 LEU Chi-restraints excluded: chain N residue 100 GLU Chi-restraints excluded: chain N residue 166 ILE Chi-restraints excluded: chain N residue 173 TYR Chi-restraints excluded: chain N residue 208 THR Chi-restraints excluded: chain N residue 211 GLU Chi-restraints excluded: chain N residue 225 LEU Chi-restraints excluded: chain N residue 234 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 314 HIS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 440 random chunks: chunk 291 optimal weight: 0.8980 chunk 418 optimal weight: 2.9990 chunk 160 optimal weight: 1.9990 chunk 157 optimal weight: 0.9980 chunk 158 optimal weight: 0.0050 chunk 67 optimal weight: 1.9990 chunk 129 optimal weight: 0.9990 chunk 144 optimal weight: 0.9980 chunk 376 optimal weight: 8.9990 chunk 222 optimal weight: 7.9990 chunk 410 optimal weight: 6.9990 overall best weight: 0.7796 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 251 GLN B 87 ASN ** B 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 160 ASN C 145 ASN D 81 HIS ** D 200 GLN ** 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 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 81 HIS ** G 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 185 HIS ** H 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 185 HIS J 65 GLN ** J 160 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 64 ASN K 314 HIS ** L 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 87 ASN ** L 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 179 GLN ** M 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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 = 0.4346 r_free = 0.4346 target = 0.171202 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 60)----------------| | r_work = 0.3917 r_free = 0.3917 target = 0.138151 restraints weight = 70987.109| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 42)----------------| | r_work = 0.3977 r_free = 0.3977 target = 0.142795 restraints weight = 38759.569| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 39)----------------| | r_work = 0.4017 r_free = 0.4017 target = 0.145894 restraints weight = 24830.590| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 40)----------------| | r_work = 0.4043 r_free = 0.4043 target = 0.147932 restraints weight = 17921.425| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 47)----------------| | r_work = 0.4061 r_free = 0.4061 target = 0.149347 restraints weight = 14178.313| |-----------------------------------------------------------------------------| r_work (final): 0.4059 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6606 moved from start: 0.5288 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.070 37270 Z= 0.160 Angle : 0.889 28.002 50798 Z= 0.433 Chirality : 0.050 0.361 5678 Planarity : 0.005 0.058 6232 Dihedral : 15.549 94.614 5668 Min Nonbonded Distance : 2.323 Molprobity Statistics. All-atom Clashscore : 16.43 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.21 % Favored : 91.79 % Rotamer: Outliers : 5.33 % Allowed : 35.82 % Favored : 58.85 % 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: -1.55 (0.13), residues: 4326 helix: -0.14 (0.11), residues: 2282 sheet: -1.84 (0.26), residues: 476 loop : -1.97 (0.15), residues: 1568 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.024 0.001 ARG I 118 TYR 0.049 0.002 TYR H 212 PHE 0.048 0.002 PHE N 271 TRP 0.020 0.002 TRP G 154 HIS 0.009 0.001 HIS G 185 Details of bonding type rmsd/Z covalent geometry : bond 0.00374 / 0.16 (37268) covalent geometry : angle 0.88927 / 0.43 (50798) hydrogen bonds : bond 0.03686 / 2.44 ( 1481) hydrogen bonds : angle 4.32418 / 3.10 ( 4320) Misc. bond : bond 0.00054 / 0.03 ( 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 1496 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 200 poor density : 1296 time to evaluate : 1.320 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: A 24 LYS cc_start: 0.8834 (ptmt) cc_final: 0.8448 (ptmm) REVERT: A 26 LEU cc_start: 0.7633 (tt) cc_final: 0.6739 (pp) REVERT: A 29 MET cc_start: 0.7648 (mtp) cc_final: 0.7436 (mtp) REVERT: A 31 ARG cc_start: 0.7826 (OUTLIER) cc_final: 0.7504 (ttp80) REVERT: A 60 LYS cc_start: 0.8195 (mttt) cc_final: 0.7714 (mttt) REVERT: A 89 LYS cc_start: 0.8071 (mmmt) cc_final: 0.7537 (mmmt) REVERT: A 95 ARG cc_start: 0.7908 (ptt180) cc_final: 0.7352 (ttp-170) REVERT: A 100 GLU cc_start: 0.7927 (tm-30) cc_final: 0.7504 (tt0) REVERT: A 114 ARG cc_start: 0.6455 (mtm-85) cc_final: 0.6078 (ptt-90) REVERT: A 117 LYS cc_start: 0.8487 (tmtt) cc_final: 0.8199 (tmtt) REVERT: A 157 MET cc_start: 0.8036 (ttp) cc_final: 0.7747 (ttp) REVERT: A 185 HIS cc_start: 0.7195 (t-170) cc_final: 0.6866 (t-170) REVERT: A 212 TYR cc_start: 0.7823 (m-10) cc_final: 0.7491 (m-10) REVERT: A 241 ASN cc_start: 0.7177 (t0) cc_final: 0.6922 (t0) REVERT: B 11 ARG cc_start: 0.7450 (OUTLIER) cc_final: 0.6699 (tmt170) REVERT: B 17 VAL cc_start: 0.7375 (m) cc_final: 0.6882 (p) REVERT: B 24 LYS cc_start: 0.8403 (tttt) cc_final: 0.8031 (ttpt) REVERT: B 28 TYR cc_start: 0.7985 (m-10) cc_final: 0.7459 (m-10) REVERT: B 31 ARG cc_start: 0.7498 (ttt90) cc_final: 0.7055 (ttt90) REVERT: B 80 LEU cc_start: 0.8580 (mp) cc_final: 0.7519 (tt) REVERT: B 82 ILE cc_start: 0.8263 (mp) cc_final: 0.7868 (mp) REVERT: B 89 LYS cc_start: 0.8371 (mmmt) cc_final: 0.8017 (mmmt) REVERT: B 92 ASP cc_start: 0.7887 (t0) cc_final: 0.7559 (t0) REVERT: B 98 LEU cc_start: 0.6976 (tp) cc_final: 0.5970 (tp) REVERT: B 109 GLU cc_start: 0.6569 (pm20) cc_final: 0.6077 (pm20) REVERT: B 110 THR cc_start: 0.8334 (m) cc_final: 0.8009 (p) REVERT: B 118 ARG cc_start: 0.7903 (ttm170) cc_final: 0.7659 (mtp85) REVERT: B 121 GLU cc_start: 0.7945 (mm-30) cc_final: 0.7600 (mm-30) REVERT: B 123 ILE cc_start: 0.8982 (OUTLIER) cc_final: 0.8713 (tp) REVERT: B 129 LYS cc_start: 0.8314 (ttpp) cc_final: 0.7860 (ttpp) REVERT: B 131 ILE cc_start: 0.8534 (OUTLIER) cc_final: 0.8218 (tp) REVERT: B 135 GLU cc_start: 0.7029 (mm-30) cc_final: 0.6601 (mm-30) REVERT: B 138 HIS cc_start: 0.7937 (m-70) cc_final: 0.7421 (m170) REVERT: B 157 MET cc_start: 0.7302 (ttp) cc_final: 0.6870 (ttp) REVERT: B 161 LYS cc_start: 0.7977 (mtmm) cc_final: 0.6867 (mtmm) REVERT: B 168 ILE cc_start: 0.7784 (mt) cc_final: 0.7554 (pt) REVERT: B 171 MET cc_start: 0.7011 (mmm) cc_final: 0.6618 (mmm) REVERT: B 185 HIS cc_start: 0.7586 (t70) cc_final: 0.7052 (t70) REVERT: B 214 ASP cc_start: 0.7979 (m-30) cc_final: 0.7535 (m-30) REVERT: B 215 LYS cc_start: 0.8547 (pttp) cc_final: 0.8249 (pttp) REVERT: B 248 LEU cc_start: 0.7395 (OUTLIER) cc_final: 0.7009 (tp) REVERT: B 258 ASP cc_start: 0.6844 (OUTLIER) cc_final: 0.6455 (m-30) REVERT: B 271 PHE cc_start: 0.7545 (t80) cc_final: 0.7094 (t80) REVERT: C 8 ARG cc_start: 0.7915 (mtm180) cc_final: 0.7453 (mtp85) REVERT: C 13 LYS cc_start: 0.8325 (tptt) cc_final: 0.8027 (tptp) REVERT: C 14 ARG cc_start: 0.6426 (mtm110) cc_final: 0.6191 (mtm110) REVERT: C 16 PHE cc_start: 0.7419 (t80) cc_final: 0.6996 (t80) REVERT: C 33 ARG cc_start: 0.7596 (ptm160) cc_final: 0.6929 (ptm160) REVERT: C 35 LEU cc_start: 0.8731 (tp) cc_final: 0.8463 (mm) REVERT: C 41 GLU cc_start: 0.7243 (OUTLIER) cc_final: 0.6982 (tt0) REVERT: C 44 CYS cc_start: 0.7490 (m) cc_final: 0.7285 (m) REVERT: C 61 LYS cc_start: 0.8491 (tppt) cc_final: 0.8080 (tppt) REVERT: C 95 ARG cc_start: 0.8374 (mtm-85) cc_final: 0.8056 (mtm110) REVERT: C 98 LEU cc_start: 0.8334 (tp) cc_final: 0.8030 (tp) REVERT: C 101 MET cc_start: 0.7270 (ppp) cc_final: 0.6800 (ppp) REVERT: C 117 LYS cc_start: 0.8652 (tmtt) cc_final: 0.8058 (tmtt) REVERT: C 128 VAL cc_start: 0.8766 (t) cc_final: 0.8299 (p) REVERT: C 129 LYS cc_start: 0.8720 (mttp) cc_final: 0.7697 (mtmm) REVERT: C 134 ASP cc_start: 0.6755 (m-30) cc_final: 0.6323 (m-30) REVERT: C 135 GLU cc_start: 0.7041 (mm-30) cc_final: 0.6534 (mm-30) REVERT: C 137 GLN cc_start: 0.8226 (pm20) cc_final: 0.7531 (pm20) REVERT: C 153 ASN cc_start: 0.8345 (m-40) cc_final: 0.7410 (m-40) REVERT: C 156 LYS cc_start: 0.8244 (ttpp) cc_final: 0.8032 (ttpt) REVERT: C 166 ILE cc_start: 0.8390 (tp) cc_final: 0.7764 (pt) REVERT: C 191 GLN cc_start: 0.7993 (mp10) cc_final: 0.7260 (mp10) REVERT: C 194 LEU cc_start: 0.8041 (OUTLIER) cc_final: 0.7649 (tt) REVERT: C 199 TYR cc_start: 0.4530 (p90) cc_final: 0.4063 (p90) REVERT: C 211 GLU cc_start: 0.7276 (pp20) cc_final: 0.6902 (pp20) REVERT: C 235 TYR cc_start: 0.6430 (t80) cc_final: 0.6052 (t80) REVERT: C 241 ASN cc_start: 0.7607 (t0) cc_final: 0.7373 (t0) REVERT: C 251 GLN cc_start: 0.8076 (mm-40) cc_final: 0.7289 (mm110) REVERT: C 279 ASP cc_start: 0.6519 (p0) cc_final: 0.6118 (p0) REVERT: D 8 ARG cc_start: 0.8065 (ptp-110) cc_final: 0.7738 (ptp-110) REVERT: D 29 MET cc_start: 0.7021 (OUTLIER) cc_final: 0.6597 (mmp) REVERT: D 36 SER cc_start: 0.8595 (m) cc_final: 0.8024 (p) REVERT: D 37 ASP cc_start: 0.7208 (p0) cc_final: 0.6913 (p0) REVERT: D 60 LYS cc_start: 0.8017 (mmmt) cc_final: 0.7709 (mmtp) REVERT: D 61 LYS cc_start: 0.8439 (tppt) cc_final: 0.7635 (tppt) REVERT: D 62 TYR cc_start: 0.8671 (t80) cc_final: 0.8402 (t80) REVERT: D 64 ASN cc_start: 0.8660 (t0) cc_final: 0.8407 (t0) REVERT: D 86 ASP cc_start: 0.7008 (t70) cc_final: 0.6778 (t70) REVERT: D 87 ASN cc_start: 0.8423 (m110) cc_final: 0.8137 (m110) REVERT: D 100 GLU cc_start: 0.7425 (tm-30) cc_final: 0.7189 (tm-30) REVERT: D 114 ARG cc_start: 0.7477 (ptp-170) cc_final: 0.7136 (ptp-170) REVERT: D 164 CYS cc_start: 0.7347 (t) cc_final: 0.6791 (t) REVERT: D 173 TYR cc_start: 0.8279 (p90) cc_final: 0.7757 (p90) REVERT: D 175 LYS cc_start: 0.8311 (ttmt) cc_final: 0.7672 (ttmt) REVERT: D 181 ASN cc_start: 0.7912 (t0) cc_final: 0.7588 (p0) REVERT: D 191 GLN cc_start: 0.7426 (mp10) cc_final: 0.6997 (mp10) REVERT: D 211 GLU cc_start: 0.7547 (pp20) cc_final: 0.7044 (pp20) REVERT: D 212 TYR cc_start: 0.7235 (m-10) cc_final: 0.6899 (m-10) REVERT: D 213 LEU cc_start: 0.8100 (OUTLIER) cc_final: 0.7886 (tt) REVERT: D 222 GLN cc_start: 0.8191 (tp-100) cc_final: 0.7965 (tp40) REVERT: D 237 PHE cc_start: 0.7092 (t80) cc_final: 0.6651 (t80) REVERT: D 241 ASN cc_start: 0.7490 (m-40) cc_final: 0.7210 (m-40) REVERT: D 258 ASP cc_start: 0.6921 (OUTLIER) cc_final: 0.6482 (m-30) REVERT: D 261 HIS cc_start: 0.6402 (m90) cc_final: 0.6073 (m-70) REVERT: D 265 THR cc_start: 0.6961 (OUTLIER) cc_final: 0.6584 (p) REVERT: D 279 ASP cc_start: 0.5638 (t0) cc_final: 0.5319 (t0) REVERT: D 280 LYS cc_start: 0.7596 (mptt) cc_final: 0.7096 (mppt) REVERT: D 296 GLU cc_start: 0.7033 (OUTLIER) cc_final: 0.6738 (tm-30) REVERT: D 308 TRP cc_start: 0.7847 (m100) cc_final: 0.6981 (m100) REVERT: E 23 ARG cc_start: 0.7818 (ptp90) cc_final: 0.7103 (ptt-90) REVERT: E 24 LYS cc_start: 0.8198 (OUTLIER) cc_final: 0.7885 (tttp) REVERT: E 31 ARG cc_start: 0.8390 (ttt90) cc_final: 0.8101 (mtp85) REVERT: E 41 GLU cc_start: 0.7102 (OUTLIER) cc_final: 0.6800 (tp30) REVERT: E 59 ILE cc_start: 0.8177 (mt) cc_final: 0.7921 (mm) REVERT: E 60 LYS cc_start: 0.8390 (mttm) cc_final: 0.7905 (mmtm) REVERT: E 61 LYS cc_start: 0.8269 (tppt) cc_final: 0.7942 (tppt) REVERT: E 95 ARG cc_start: 0.7874 (mtm110) cc_final: 0.7541 (ptp90) REVERT: E 109 GLU cc_start: 0.7273 (pp20) cc_final: 0.6415 (pm20) REVERT: E 114 ARG cc_start: 0.7402 (ptp-110) cc_final: 0.6737 (mtp85) REVERT: E 118 ARG cc_start: 0.7815 (ttm170) cc_final: 0.7136 (ttm-80) REVERT: E 121 GLU cc_start: 0.7306 (pp20) cc_final: 0.6863 (pp20) REVERT: E 124 PRO cc_start: 0.8539 (Cg_exo) cc_final: 0.8285 (Cg_endo) REVERT: E 129 LYS cc_start: 0.8455 (mmtt) cc_final: 0.8120 (mmtt) REVERT: E 141 GLU cc_start: 0.6836 (tm-30) cc_final: 0.6614 (tm-30) REVERT: E 146 ARG cc_start: 0.7658 (ptm160) cc_final: 0.7409 (ttt90) REVERT: E 150 GLN cc_start: 0.7676 (mp10) cc_final: 0.7438 (mp10) REVERT: E 156 LYS cc_start: 0.8309 (tptt) cc_final: 0.8042 (tptt) REVERT: E 175 LYS cc_start: 0.8498 (ptmt) cc_final: 0.7793 (ttpp) REVERT: E 179 GLN cc_start: 0.7018 (mm-40) cc_final: 0.6762 (mm-40) REVERT: E 210 LEU cc_start: 0.8247 (mt) cc_final: 0.7874 (mt) REVERT: E 211 GLU cc_start: 0.7703 (OUTLIER) cc_final: 0.7127 (pp20) REVERT: E 212 TYR cc_start: 0.7574 (m-10) cc_final: 0.6851 (m-80) REVERT: E 217 LEU cc_start: 0.7842 (OUTLIER) cc_final: 0.7386 (mp) REVERT: E 233 LYS cc_start: 0.7317 (OUTLIER) cc_final: 0.6987 (pttm) REVERT: E 246 ARG cc_start: 0.8335 (tpt-90) cc_final: 0.7871 (tpp80) REVERT: E 263 THR cc_start: 0.8417 (m) cc_final: 0.6557 (p) REVERT: E 276 THR cc_start: 0.7652 (t) cc_final: 0.7450 (m) REVERT: E 277 SER cc_start: 0.7990 (p) cc_final: 0.7776 (p) REVERT: E 282 ASN cc_start: 0.7513 (p0) cc_final: 0.7226 (p0) REVERT: F 11 ARG cc_start: 0.7219 (OUTLIER) cc_final: 0.6445 (tmt-80) REVERT: F 13 LYS cc_start: 0.8769 (tptt) cc_final: 0.8324 (tptm) REVERT: F 23 ARG cc_start: 0.8166 (mtm110) cc_final: 0.7744 (mtm-85) REVERT: F 26 LEU cc_start: 0.7811 (mt) cc_final: 0.7427 (pp) REVERT: F 32 CYS cc_start: 0.8397 (m) cc_final: 0.7563 (m) REVERT: F 39 GLU cc_start: 0.7101 (mp0) cc_final: 0.6765 (mp0) REVERT: F 45 MET cc_start: 0.7526 (ttp) cc_final: 0.7271 (ttm) REVERT: F 89 LYS cc_start: 0.7520 (mmmt) cc_final: 0.7270 (mmmt) REVERT: F 109 GLU cc_start: 0.8042 (pm20) cc_final: 0.7229 (tm-30) REVERT: F 114 ARG cc_start: 0.7069 (ptt-90) cc_final: 0.6464 (ptt-90) REVERT: F 141 GLU cc_start: 0.6763 (mp0) cc_final: 0.6434 (mp0) REVERT: F 146 ARG cc_start: 0.7323 (ptm160) cc_final: 0.6645 (ptm160) REVERT: F 150 GLN cc_start: 0.7460 (mm-40) cc_final: 0.6884 (mm110) REVERT: F 153 ASN cc_start: 0.8308 (m110) cc_final: 0.7706 (m110) REVERT: F 155 LEU cc_start: 0.8608 (mt) cc_final: 0.8339 (mt) REVERT: F 156 LYS cc_start: 0.8517 (ttpp) cc_final: 0.7958 (ttmm) REVERT: F 160 ASN cc_start: 0.8106 (m-40) cc_final: 0.7753 (m110) REVERT: F 165 PRO cc_start: 0.8609 (Cg_endo) cc_final: 0.8379 (Cg_exo) REVERT: F 171 MET cc_start: 0.6995 (mmm) cc_final: 0.6254 (mmm) REVERT: F 175 LYS cc_start: 0.7991 (ptmt) cc_final: 0.7186 (ptmt) REVERT: F 179 GLN cc_start: 0.8367 (mt0) cc_final: 0.7709 (mt0) REVERT: F 191 GLN cc_start: 0.6151 (mp10) cc_final: 0.5774 (mp-120) REVERT: F 209 PHE cc_start: 0.8106 (t80) cc_final: 0.7901 (t80) REVERT: F 230 LEU cc_start: 0.8139 (tp) cc_final: 0.7723 (tp) REVERT: F 233 LYS cc_start: 0.8006 (pttm) cc_final: 0.7568 (mtmm) REVERT: F 255 GLU cc_start: 0.8164 (tt0) cc_final: 0.7765 (tt0) REVERT: F 269 PHE cc_start: 0.7082 (t80) cc_final: 0.6691 (t80) REVERT: F 271 PHE cc_start: 0.7583 (t80) cc_final: 0.7105 (t80) REVERT: F 286 ASN cc_start: 0.7130 (t0) cc_final: 0.6469 (t0) REVERT: G 11 ARG cc_start: 0.7810 (tmm-80) cc_final: 0.7244 (tmm-80) REVERT: G 29 MET cc_start: 0.6839 (mtp) cc_final: 0.6270 (mtp) REVERT: G 60 LYS cc_start: 0.8157 (mmmt) cc_final: 0.7611 (tptp) REVERT: G 61 LYS cc_start: 0.8255 (tppt) cc_final: 0.7300 (tppt) REVERT: G 121 GLU cc_start: 0.5754 (OUTLIER) cc_final: 0.5248 (pp20) REVERT: G 134 ASP cc_start: 0.6101 (OUTLIER) cc_final: 0.5549 (m-30) REVERT: G 141 GLU cc_start: 0.6762 (tp30) cc_final: 0.6438 (tp30) REVERT: G 153 ASN cc_start: 0.7282 (m-40) cc_final: 0.6887 (m110) REVERT: G 171 MET cc_start: 0.7140 (mmm) cc_final: 0.6765 (mmm) REVERT: G 210 LEU cc_start: 0.8043 (mt) cc_final: 0.7650 (mt) REVERT: G 214 ASP cc_start: 0.7450 (m-30) cc_final: 0.7107 (m-30) REVERT: G 263 THR cc_start: 0.6781 (t) cc_final: 0.6452 (m) REVERT: G 275 LEU cc_start: 0.7620 (OUTLIER) cc_final: 0.7263 (mt) REVERT: H 11 ARG cc_start: 0.7769 (tmm-80) cc_final: 0.7185 (tmm-80) REVERT: H 17 VAL cc_start: 0.5803 (OUTLIER) cc_final: 0.4939 (m) REVERT: H 60 LYS cc_start: 0.8628 (mmmt) cc_final: 0.7781 (mmmm) REVERT: H 101 MET cc_start: 0.4761 (ppp) cc_final: 0.4351 (ppp) REVERT: H 117 LYS cc_start: 0.8429 (tmtt) cc_final: 0.7856 (tmtt) REVERT: H 118 ARG cc_start: 0.7725 (ttm170) cc_final: 0.6902 (ttm170) REVERT: H 121 GLU cc_start: 0.6234 (pp20) cc_final: 0.5891 (pp20) REVERT: H 141 GLU cc_start: 0.5925 (tp30) cc_final: 0.5576 (tp30) REVERT: H 153 ASN cc_start: 0.8352 (m-40) cc_final: 0.8142 (m-40) REVERT: H 190 ILE cc_start: 0.7374 (mt) cc_final: 0.7116 (pt) REVERT: I 31 ARG cc_start: 0.7971 (mtm110) cc_final: 0.7440 (ttp-110) REVERT: I 59 ILE cc_start: 0.8619 (OUTLIER) cc_final: 0.8154 (tt) REVERT: I 61 LYS cc_start: 0.8129 (tppt) cc_final: 0.7595 (tppt) REVERT: I 100 GLU cc_start: 0.7479 (OUTLIER) cc_final: 0.7120 (tm-30) REVERT: I 101 MET cc_start: 0.6712 (ppp) cc_final: 0.6385 (ppp) REVERT: I 114 ARG cc_start: 0.8041 (mtm180) cc_final: 0.7163 (mtm110) REVERT: I 117 LYS cc_start: 0.8000 (pttt) cc_final: 0.7786 (pttt) REVERT: I 135 GLU cc_start: 0.5240 (mm-30) cc_final: 0.4707 (mm-30) REVERT: I 156 LYS cc_start: 0.8515 (ttpp) cc_final: 0.8244 (ttpp) REVERT: I 161 LYS cc_start: 0.8320 (mtmm) cc_final: 0.7816 (ttmm) REVERT: I 171 MET cc_start: 0.7558 (mmm) cc_final: 0.7106 (mmm) REVERT: I 195 ARG cc_start: 0.6184 (mmm-85) cc_final: 0.5567 (mmm-85) REVERT: I 242 MET cc_start: 0.8054 (tpp) cc_final: 0.7617 (tmm) REVERT: I 247 ASN cc_start: 0.7545 (t0) cc_final: 0.7317 (t0) REVERT: I 258 ASP cc_start: 0.6641 (OUTLIER) cc_final: 0.6395 (m-30) REVERT: I 271 PHE cc_start: 0.7602 (t80) cc_final: 0.6832 (t80) REVERT: I 300 ARG cc_start: 0.6518 (ttp80) cc_final: 0.5778 (ttp80) REVERT: J 29 MET cc_start: 0.7335 (mtp) cc_final: 0.6759 (mtp) REVERT: J 60 LYS cc_start: 0.8307 (mmmt) cc_final: 0.7856 (mmmm) REVERT: J 82 ILE cc_start: 0.7780 (OUTLIER) cc_final: 0.7402 (tp) REVERT: J 84 LEU cc_start: 0.8586 (tp) cc_final: 0.8278 (tp) REVERT: J 89 LYS cc_start: 0.8237 (mmmt) cc_final: 0.7687 (ttmm) REVERT: J 100 GLU cc_start: 0.7538 (tp30) cc_final: 0.7306 (tp30) REVERT: J 117 LYS cc_start: 0.8528 (tmtt) cc_final: 0.8023 (tmtt) REVERT: J 118 ARG cc_start: 0.7750 (ttm170) cc_final: 0.7078 (ttm170) REVERT: J 121 GLU cc_start: 0.7751 (pp20) cc_final: 0.7426 (pp20) REVERT: J 122 LEU cc_start: 0.8644 (OUTLIER) cc_final: 0.8322 (mp) REVERT: J 151 VAL cc_start: 0.8765 (m) cc_final: 0.8475 (t) REVERT: J 156 LYS cc_start: 0.8163 (ttpp) cc_final: 0.7556 (ttmm) REVERT: J 157 MET cc_start: 0.7470 (ttp) cc_final: 0.7077 (ttp) REVERT: J 158 ILE cc_start: 0.8234 (tp) cc_final: 0.7935 (tt) REVERT: J 161 LYS cc_start: 0.8492 (mtmm) cc_final: 0.7679 (mtmm) REVERT: J 175 LYS cc_start: 0.8283 (ptmt) cc_final: 0.7797 (ptmt) REVERT: J 181 ASN cc_start: 0.8542 (t0) cc_final: 0.7991 (t0) REVERT: J 184 LEU cc_start: 0.8342 (mt) cc_final: 0.7765 (mt) REVERT: J 193 GLU cc_start: 0.7060 (tp30) cc_final: 0.6686 (tp30) REVERT: J 217 LEU cc_start: 0.7988 (OUTLIER) cc_final: 0.7715 (mt) REVERT: J 232 LYS cc_start: 0.8459 (mmtm) cc_final: 0.7908 (mmtm) REVERT: J 255 GLU cc_start: 0.7290 (mt-10) cc_final: 0.6981 (mt-10) REVERT: J 274 LYS cc_start: 0.8685 (mttt) cc_final: 0.8016 (mtmm) REVERT: K 16 PHE cc_start: 0.7511 (t80) cc_final: 0.7062 (t80) REVERT: K 22 VAL cc_start: 0.8047 (t) cc_final: 0.7784 (p) REVERT: K 26 LEU cc_start: 0.8707 (mt) cc_final: 0.8310 (mt) REVERT: K 29 MET cc_start: 0.7058 (mtp) cc_final: 0.6557 (mtp) REVERT: K 60 LYS cc_start: 0.8371 (mmmt) cc_final: 0.7862 (mmmt) REVERT: K 61 LYS cc_start: 0.8397 (tppt) cc_final: 0.7943 (tppt) REVERT: K 62 TYR cc_start: 0.8278 (t80) cc_final: 0.7832 (t80) REVERT: K 86 ASP cc_start: 0.7208 (t70) cc_final: 0.6892 (t70) REVERT: K 89 LYS cc_start: 0.8489 (mmmt) cc_final: 0.8126 (mmtm) REVERT: K 98 LEU cc_start: 0.8160 (tp) cc_final: 0.7838 (tt) REVERT: K 114 ARG cc_start: 0.8000 (mpp80) cc_final: 0.7401 (mtm-85) REVERT: K 117 LYS cc_start: 0.8575 (tmtt) cc_final: 0.8165 (tmtt) REVERT: K 118 ARG cc_start: 0.7642 (ttm170) cc_final: 0.7163 (ttm170) REVERT: K 121 GLU cc_start: 0.7413 (pp20) cc_final: 0.7131 (pp20) REVERT: K 135 GLU cc_start: 0.6655 (mm-30) cc_final: 0.5632 (mm-30) REVERT: K 148 LEU cc_start: 0.7659 (OUTLIER) cc_final: 0.7328 (pp) REVERT: K 150 GLN cc_start: 0.8492 (mp10) cc_final: 0.8225 (mp10) REVERT: K 156 LYS cc_start: 0.8304 (tttt) cc_final: 0.7881 (tttp) REVERT: K 157 MET cc_start: 0.7828 (ttp) cc_final: 0.7559 (ttm) REVERT: K 161 LYS cc_start: 0.9068 (tppp) cc_final: 0.8633 (ttmm) REVERT: K 171 MET cc_start: 0.7553 (mmm) cc_final: 0.7211 (mmm) REVERT: K 173 TYR cc_start: 0.8677 (p90) cc_final: 0.8295 (p90) REVERT: K 179 GLN cc_start: 0.7890 (OUTLIER) cc_final: 0.7631 (mp10) REVERT: K 183 GLN cc_start: 0.7396 (pm20) cc_final: 0.6924 (pm20) REVERT: K 217 LEU cc_start: 0.7097 (OUTLIER) cc_final: 0.6851 (mt) REVERT: K 242 MET cc_start: 0.7975 (tpp) cc_final: 0.7563 (tpt) REVERT: K 243 ARG cc_start: 0.7759 (ttm-80) cc_final: 0.7311 (ttm-80) REVERT: K 279 ASP cc_start: 0.7883 (p0) cc_final: 0.7482 (t0) REVERT: K 282 ASN cc_start: 0.7751 (p0) cc_final: 0.7550 (p0) REVERT: K 285 LYS cc_start: 0.8133 (tptt) cc_final: 0.7871 (tptm) REVERT: L 19 THR cc_start: 0.8010 (m) cc_final: 0.7534 (p) REVERT: L 29 MET cc_start: 0.7807 (mtp) cc_final: 0.6288 (mtp) REVERT: L 37 ASP cc_start: 0.7231 (p0) cc_final: 0.6860 (p0) REVERT: L 41 GLU cc_start: 0.7444 (OUTLIER) cc_final: 0.7148 (tt0) REVERT: L 51 SER cc_start: 0.7573 (t) cc_final: 0.7322 (p) REVERT: L 62 TYR cc_start: 0.7488 (t80) cc_final: 0.6815 (t80) REVERT: L 64 ASN cc_start: 0.8453 (t0) cc_final: 0.8143 (t0) REVERT: L 89 LYS cc_start: 0.7492 (mmmt) cc_final: 0.7168 (mmmt) REVERT: L 96 GLU cc_start: 0.6812 (pp20) cc_final: 0.6381 (pp20) REVERT: L 131 ILE cc_start: 0.7612 (OUTLIER) cc_final: 0.7077 (pt) REVERT: L 156 LYS cc_start: 0.7829 (ttpp) cc_final: 0.7375 (ttmm) REVERT: L 161 LYS cc_start: 0.8063 (mtmm) cc_final: 0.7803 (pttm) REVERT: L 175 LYS cc_start: 0.8215 (ptmt) cc_final: 0.7445 (mtmm) REVERT: L 179 GLN cc_start: 0.8234 (mt0) cc_final: 0.7922 (mt0) REVERT: L 212 TYR cc_start: 0.7650 (m-10) cc_final: 0.7401 (m-80) REVERT: L 235 TYR cc_start: 0.6973 (t80) cc_final: 0.6408 (t80) REVERT: L 241 ASN cc_start: 0.8039 (t0) cc_final: 0.7492 (t0) REVERT: L 248 LEU cc_start: 0.8412 (OUTLIER) cc_final: 0.8132 (pp) REVERT: L 255 GLU cc_start: 0.7547 (mt-10) cc_final: 0.7265 (mt-10) REVERT: L 279 ASP cc_start: 0.7465 (p0) cc_final: 0.5664 (t0) REVERT: M 28 TYR cc_start: 0.7867 (m-10) cc_final: 0.7102 (m-10) REVERT: M 29 MET cc_start: 0.7145 (mtp) cc_final: 0.6678 (mtp) REVERT: M 60 LYS cc_start: 0.8502 (mmmt) cc_final: 0.7812 (mmmt) REVERT: M 65 GLN cc_start: 0.7858 (OUTLIER) cc_final: 0.7541 (pp30) REVERT: M 82 ILE cc_start: 0.8471 (OUTLIER) cc_final: 0.8194 (mm) REVERT: M 84 LEU cc_start: 0.7709 (mt) cc_final: 0.7249 (mt) REVERT: M 101 MET cc_start: 0.6409 (ppp) cc_final: 0.5932 (ppp) REVERT: M 114 ARG cc_start: 0.7651 (tpt170) cc_final: 0.7232 (tpt170) REVERT: M 118 ARG cc_start: 0.7998 (OUTLIER) cc_final: 0.7292 (ttp-170) REVERT: M 136 PHE cc_start: 0.7331 (t80) cc_final: 0.6828 (t80) REVERT: M 153 ASN cc_start: 0.6757 (m-40) cc_final: 0.5992 (m-40) REVERT: M 154 TRP cc_start: 0.7443 (t60) cc_final: 0.7162 (t60) REVERT: M 171 MET cc_start: 0.7412 (mmm) cc_final: 0.7160 (mmm) REVERT: M 178 LEU cc_start: 0.8390 (OUTLIER) cc_final: 0.8108 (mt) REVERT: M 187 ARG cc_start: 0.7196 (tpp80) cc_final: 0.6617 (tpp80) REVERT: M 206 PHE cc_start: 0.7809 (t80) cc_final: 0.7357 (t80) REVERT: M 210 LEU cc_start: 0.8431 (mt) cc_final: 0.7958 (mt) REVERT: M 211 GLU cc_start: 0.7710 (OUTLIER) cc_final: 0.6852 (pp20) REVERT: M 212 TYR cc_start: 0.7065 (m-10) cc_final: 0.6758 (m-80) REVERT: M 220 GLU cc_start: 0.5723 (OUTLIER) cc_final: 0.5335 (pm20) REVERT: M 235 TYR cc_start: 0.7396 (t80) cc_final: 0.6908 (t80) REVERT: M 241 ASN cc_start: 0.7625 (t0) cc_final: 0.7352 (t0) REVERT: M 245 LEU cc_start: 0.7994 (tt) cc_final: 0.7642 (pp) REVERT: M 248 LEU cc_start: 0.8778 (OUTLIER) cc_final: 0.8437 (tp) REVERT: M 255 GLU cc_start: 0.7107 (mt-10) cc_final: 0.6901 (tt0) REVERT: M 271 PHE cc_start: 0.7247 (t80) cc_final: 0.6613 (t80) REVERT: M 275 LEU cc_start: 0.8800 (mt) cc_final: 0.8327 (mt) REVERT: M 284 TRP cc_start: 0.6970 (t60) cc_final: 0.6190 (t60) REVERT: M 285 LYS cc_start: 0.8799 (tptt) cc_final: 0.8354 (mptt) REVERT: N 14 ARG cc_start: 0.7731 (mtm110) cc_final: 0.7435 (ptp-110) REVERT: N 29 MET cc_start: 0.7489 (mtp) cc_final: 0.7197 (mtp) REVERT: N 41 GLU cc_start: 0.6163 (OUTLIER) cc_final: 0.5703 (tp30) REVERT: N 45 MET cc_start: 0.7477 (mmp) cc_final: 0.7138 (mmp) REVERT: N 61 LYS cc_start: 0.8249 (mmtt) cc_final: 0.8018 (mttt) REVERT: N 89 LYS cc_start: 0.7587 (mmmt) cc_final: 0.7243 (mmmt) REVERT: N 135 GLU cc_start: 0.4712 (mm-30) cc_final: 0.4386 (mm-30) REVERT: N 209 PHE cc_start: 0.7045 (t80) cc_final: 0.6667 (t80) REVERT: N 212 TYR cc_start: 0.8000 (m-80) cc_final: 0.7713 (m-80) REVERT: N 237 PHE cc_start: 0.6709 (t80) cc_final: 0.6215 (t80) REVERT: N 242 MET cc_start: 0.6488 (tmm) cc_final: 0.6269 (tmm) REVERT: N 243 ARG cc_start: 0.8025 (mtp85) cc_final: 0.7600 (mmm-85) outliers start: 200 outliers final: 138 residues processed: 1398 average time/residue: 0.2395 time to fit residues: 518.5144 Evaluate side-chains 1464 residues out of total 3752 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 181 poor density : 1283 time to evaluate : 1.111 ------------------------------------------------------------------------------- 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 77 ILE Chi-restraints excluded: chain A residue 168 ILE Chi-restraints excluded: chain A residue 189 SER 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 96 GLU Chi-restraints excluded: chain B residue 123 ILE Chi-restraints excluded: chain B residue 131 ILE Chi-restraints excluded: chain B residue 146 ARG Chi-restraints excluded: chain B residue 189 SER 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 107 LEU 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 194 LEU Chi-restraints excluded: chain C residue 208 THR Chi-restraints excluded: chain C residue 248 LEU Chi-restraints excluded: chain D residue 19 THR Chi-restraints excluded: chain D residue 29 MET Chi-restraints excluded: chain D residue 39 GLU Chi-restraints excluded: chain D residue 40 SER Chi-restraints excluded: chain D residue 81 HIS Chi-restraints excluded: chain D residue 116 THR Chi-restraints excluded: chain D residue 131 ILE Chi-restraints excluded: chain D residue 148 LEU 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 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 24 LYS 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 51 SER Chi-restraints excluded: chain E residue 53 VAL Chi-restraints excluded: chain E residue 82 ILE Chi-restraints excluded: chain E residue 91 VAL Chi-restraints excluded: chain E residue 119 LEU Chi-restraints excluded: chain E residue 183 GLN Chi-restraints excluded: chain E residue 185 HIS 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 228 GLU 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 11 ARG Chi-restraints excluded: chain F residue 19 THR Chi-restraints excluded: chain F residue 91 VAL Chi-restraints excluded: chain F residue 92 ASP Chi-restraints excluded: chain F residue 97 LEU 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 185 HIS Chi-restraints excluded: chain F residue 189 SER Chi-restraints excluded: chain F residue 208 THR Chi-restraints excluded: chain F residue 249 ILE Chi-restraints excluded: chain F residue 262 GLU Chi-restraints excluded: chain F residue 265 THR Chi-restraints excluded: chain F residue 300 ARG 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 148 LEU Chi-restraints excluded: chain G residue 156 LYS Chi-restraints excluded: chain G residue 208 THR 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 81 HIS Chi-restraints excluded: chain H residue 84 LEU Chi-restraints excluded: chain H residue 134 ASP Chi-restraints excluded: chain H residue 167 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 59 ILE Chi-restraints excluded: chain I residue 84 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 245 LEU Chi-restraints excluded: chain I residue 258 ASP Chi-restraints excluded: chain I residue 262 GLU Chi-restraints excluded: chain J residue 19 THR Chi-restraints excluded: chain J residue 45 MET Chi-restraints excluded: chain J residue 65 GLN Chi-restraints excluded: chain J residue 81 HIS Chi-restraints excluded: chain J residue 82 ILE Chi-restraints excluded: chain J residue 101 MET Chi-restraints excluded: chain J residue 122 LEU Chi-restraints excluded: chain J residue 189 SER Chi-restraints excluded: chain J residue 208 THR Chi-restraints excluded: chain J residue 217 LEU 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 K residue 19 THR Chi-restraints excluded: chain K residue 130 LEU Chi-restraints excluded: chain K residue 148 LEU Chi-restraints excluded: chain K residue 155 LEU Chi-restraints excluded: chain K residue 179 GLN Chi-restraints excluded: chain K residue 217 LEU Chi-restraints excluded: chain K residue 275 LEU Chi-restraints excluded: chain K residue 280 LYS Chi-restraints excluded: chain L residue 41 GLU Chi-restraints excluded: chain L residue 45 MET Chi-restraints excluded: chain L residue 123 ILE Chi-restraints excluded: chain L residue 131 ILE Chi-restraints excluded: chain L residue 142 GLU Chi-restraints excluded: chain L residue 147 VAL Chi-restraints excluded: chain L residue 248 LEU Chi-restraints excluded: chain M residue 65 GLN Chi-restraints excluded: chain M residue 79 VAL Chi-restraints excluded: chain M residue 82 ILE Chi-restraints excluded: chain M residue 107 LEU Chi-restraints excluded: chain M residue 115 LEU Chi-restraints excluded: chain M residue 118 ARG Chi-restraints excluded: chain M residue 166 ILE Chi-restraints excluded: chain M residue 178 LEU Chi-restraints excluded: chain M residue 179 GLN 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 211 GLU Chi-restraints excluded: chain M residue 220 GLU 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 280 LYS 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 59 ILE Chi-restraints excluded: chain N residue 81 HIS Chi-restraints excluded: chain N residue 82 ILE Chi-restraints excluded: chain N residue 97 LEU Chi-restraints excluded: chain N residue 100 GLU Chi-restraints excluded: chain N residue 131 ILE Chi-restraints excluded: chain N residue 132 ILE Chi-restraints excluded: chain N residue 166 ILE Chi-restraints excluded: chain N residue 173 TYR Chi-restraints excluded: chain N residue 211 GLU Chi-restraints excluded: chain N residue 225 LEU Chi-restraints excluded: chain N residue 234 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 314 HIS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 440 random chunks: chunk 247 optimal weight: 5.9990 chunk 17 optimal weight: 0.3980 chunk 305 optimal weight: 0.0770 chunk 235 optimal weight: 0.7980 chunk 219 optimal weight: 1.9990 chunk 248 optimal weight: 6.9990 chunk 44 optimal weight: 0.0010 chunk 234 optimal weight: 0.7980 chunk 27 optimal weight: 0.8980 chunk 148 optimal weight: 1.9990 chunk 48 optimal weight: 4.9990 overall best weight: 0.4144 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 160 ASN B 181 ASN B 251 GLN C 150 GLN ** D 200 GLN ** 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 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 261 HIS F 81 HIS ** G 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 185 HIS ** H 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 185 HIS J 65 GLN J 87 ASN J 160 ASN J 239 GLN J 314 HIS ** L 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 179 GLN M 191 GLN ** M 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4357 r_free = 0.4357 target = 0.172144 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3930 r_free = 0.3930 target = 0.139199 restraints weight = 70350.277| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.3989 r_free = 0.3989 target = 0.143721 restraints weight = 38609.420| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 47)----------------| | r_work = 0.4028 r_free = 0.4028 target = 0.146838 restraints weight = 24940.500| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 39)----------------| | r_work = 0.4055 r_free = 0.4055 target = 0.148929 restraints weight = 17977.556| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 32)----------------| | r_work = 0.4070 r_free = 0.4070 target = 0.150167 restraints weight = 14174.533| |-----------------------------------------------------------------------------| r_work (final): 0.4067 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6593 moved from start: 0.5393 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.059 37270 Z= 0.154 Angle : 0.885 24.074 50798 Z= 0.430 Chirality : 0.049 0.343 5678 Planarity : 0.005 0.088 6232 Dihedral : 15.491 94.519 5660 Min Nonbonded Distance : 2.362 Molprobity Statistics. All-atom Clashscore : 16.25 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.79 % Favored : 92.21 % Rotamer: Outliers : 5.17 % Allowed : 36.06 % Favored : 58.77 % 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: -1.50 (0.13), residues: 4326 helix: -0.13 (0.11), residues: 2296 sheet: -1.79 (0.26), residues: 476 loop : -1.93 (0.16), residues: 1554 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.024 0.001 ARG I 118 TYR 0.051 0.002 TYR H 212 PHE 0.042 0.002 PHE H 237 TRP 0.029 0.002 TRP G 284 HIS 0.040 0.002 HIS D 81 Details of bonding type rmsd/Z covalent geometry : bond 0.00364 / 0.15 (37268) covalent geometry : angle 0.88498 / 0.43 (50798) hydrogen bonds : bond 0.03570 / 2.37 ( 1481) hydrogen bonds : angle 4.29447 / 3.08 ( 4320) Misc. bond : bond 0.00056 / 0.03 ( 2) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 10295.62 seconds wall clock time: 176 minutes 44.56 seconds (10604.56 seconds total)